Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization mefentrifluconazole CONF63 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-2615065/Gau-5699.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615065/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF63/o #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 CONF63 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 1.7266 1.331 1.3346 1.3433 1.3939 0.9704 1.3582 1.3666 1.3364 1.4431 1.3375 1.3122 1.3096 1.345 1.5365 1.5494 1.528 1.4049 1.3955 1.0918 1.0886 1.0913 1.0881 1.09 1.3947 1.5177 1.3789 1.0814 1.3839 1.0797 1.383 1.0818 1.0792 1.0784 1.3853 1.3888 1.386 1.0819 1.3843 1.0825 1.3852 1.0811 1.387 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.4726 120.2842 120.3343 109.2277 130.3574 103.0986 102.773 113.5967 107.8413 107.1333 110.9537 109.2406 107.8552 126.2669 117.2224 116.4439 112.3777 109.2377 107.672 107.3854 112.9756 107.0189 110.606 110.2305 111.3884 107.923 108.6233 107.9599 120.1619 124.904 114.9253 123.6691 119.6127 116.7102 121.3655 119.7304 118.9036 118.8995 120.8516 120.2474 123.5267 117.0891 119.3716 109.1337 105.4826 112.666 105.4663 112.8092 110.7876 110.4135 123.2617 126.3242 114.4848 121.8503 123.6649 118.0645 121.4982 120.3735 119.9021 119.7655 120.331 119.7514 120.506 119.7424 119.6434 120.107 120.2479 119.7527 120.048 120.1981 119.7613 119.6657 120.5729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -73.2011 50.2039 166.0708 -25.2534 156.0497 126.4366 -56.4581 -177.251 -0.1907 51.1319 -67.9409 176.1761 -125.2246 115.7026 -0.1804 0.4514 -179.8113 177.1213 -3.1414 -0.1257 179.9415 -0.4899 179.7827 0.387 -179.6816 -21.9543 161.1359 -143.6418 39.4484 97.581 -79.3288 -70.9784 49.1731 166.9396 54.0197 174.1711 -68.0623 173.6289 -66.2196 51.5469 -59.7417 59.5301 179.3497 176.8044 -63.9237 55.8959 56.116 175.3878 -64.7926 179.7273 -1.405 -3.3418 175.526 179.4791 0.5422 2.2616 -176.6753 1.9923 -178.2754 -176.9838 2.7485 -50.2637 73.8591 -168.166 128.6568 -107.2204 10.7546 0.3054 179.8564 179.2708 -1.1782 -177.9898 0.6789 2.2757 -179.0556 176.9458 -1.8077 -2.608 178.6385 176.8483 -2.7161 -0.2909 -179.8553 -177.3126 2.5292 -0.2734 179.5685 0.6777 -179.7964 -179.7603 -0.2344 0.4453 -179.9302 -179.3978 0.2267 179.6366 -0.507 0.1114 179.9678 179.8004 -0.0561 0.1765 -179.68 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2673.2296590236 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= 1.24D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.61D-07 NBFU= 689 Berny optimization. local minimum Step number 15 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00395 0.00861 0.00990 0.01035 0.01455 0.01567 0.01735 0.01893 0.02020 0.02224 0.02231 0.02246 0.02254 0.02254 0.02267 0.02272 0.02276 0.02277 0.02278 0.02281 0.02285 0.02300 0.02306 0.02343 0.02361 0.02598 0.02629 0.02653 0.03025 0.04481 0.05024 0.05520 0.05613 0.05809 0.05938 0.07077 0.07976 0.09525 0.10966 0.11518 0.13039 0.15158 0.15890 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16045 0.16063 0.16437 0.17262 0.18616 0.20617 0.22009 0.22529 0.23059 0.23185 0.23555 0.24194 0.24532 0.24681 0.24790 0.24908 0.24995 0.25000 0.25481 0.27025 0.27211 0.27716 0.28503 0.29224 0.30211 0.32055 0.33365 0.34606 0.34674 0.34821 0.35032 0.35135 0.35381 0.35712 0.35770 0.35775 0.35859 0.35865 0.36072 0.36115 0.36353 0.36640 0.40902 0.42834 0.43507 0.43636 0.43856 0.44281 0.45791 0.47619 0.47686 0.47948 0.48037 0.48110 0.48905 0.49476 0.49825 0.52119 0.53270 0.53811 0.53905 0.55941 0.56962 0.58091 0.59427 0.61282 0.65329 0.78976 -3.88382328e-06 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 3.32221 2.54620 2.55356 2.57267 2.67426 1.83649 2.59742 2.61881 2.56831 2.75304 2.54905 2.50232 2.49756 2.56679 2.91900 2.94146 2.89753 2.66727 2.65088 2.06226 2.05867 2.06501 2.05909 2.06401 2.64521 2.88039 2.61893 2.04439 2.62535 2.03969 2.62524 2.04629 2.03929 2.03899 2.62705 2.63337 2.63255 2.04613 2.62915 2.04660 2.62934 2.04506 2.63243 2.04511 1.88994 2.09804 2.10573 1.90404 2.27095 1.79493 1.79439 1.97343 1.87137 1.85244 1.94784 1.91972 1.89491 2.19343 2.05644 2.03253 1.96456 1.90257 1.87442 1.85998 1.97040 1.89003 1.91697 1.90097 1.94048 1.89158 1.91136 1.90172 2.10337 2.17225 2.00739 2.15289 2.08450 2.04575 2.11095 2.08843 2.08374 2.07727 2.12008 2.08580 2.15605 2.03875 2.08789 1.89735 1.83985 1.96597 1.83769 1.97490 1.93887 1.92984 2.14612 2.20722 2.00153 2.12435 2.15730 2.05448 2.11771 2.10910 2.08925 2.08095 2.11298 2.08736 2.09270 2.10311 2.08295 2.10382 2.09640 2.08428 2.10313 2.09576 2.08586 2.08395 2.11338 -1.22023 0.93409 2.95690 -0.41063 2.76501 2.21134 -0.99583 -3.07746 -0.00381 0.88295 -1.17685 3.06228 -2.17465 2.04873 0.00468 0.00814 -3.13612 3.07329 -0.07098 -0.00162 -3.14000 -0.00848 3.13589 0.00633 -3.13855 -0.41317 2.77275 -2.52469 0.66122 1.65419 -1.44308 -1.25150 0.83323 2.90592 0.91848 3.00320 -1.20728 3.03723 -1.16122 0.91147 -1.05068 1.01844 3.11418 3.09207 -1.12199 0.97374 0.95614 3.02526 -1.16218 3.12752 -0.03543 -0.05785 3.06238 3.14125 0.01013 0.03988 -3.09124 0.03476 -3.11987 -3.08740 0.04115 -0.86535 1.29549 -2.92493 2.25594 -1.86641 0.19635 0.00307 3.13546 3.13440 -0.01639 -3.09642 0.01022 0.05817 -3.11837 3.08011 -0.02884 -0.05247 3.12177 3.07814 -0.06033 0.00179 -3.13668 -3.08344 0.06257 -0.00948 3.13654 0.00604 -3.14102 -3.13874 -0.00261 0.00919 -3.13953 -3.13685 -0.00239 3.13570 -0.00627 -0.00045 3.14076 3.13983 -0.00138 0.00534 -3.13588 -0.00004 0.00003 0.00009 0.00015 0.00001 0.00004 0.00002 0.00000 0.00008 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-0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -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 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00006 0.00006 0.00005 0.00006 0.00006 -0.00006 -0.00006 0.00003 0.00001 -0.00007 -0.00007 -0.00006 -0.00005 -0.00004 -0.00004 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00000 -0.00001 0.00003 0.00004 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 3.32221 2.54620 2.55356 2.57267 2.67427 1.83649 2.59742 2.61881 2.56831 2.75304 2.54905 2.50232 2.49755 2.56679 2.91899 2.94146 2.89753 2.66728 2.65088 2.06225 2.05867 2.06501 2.05909 2.06401 2.64521 2.88039 2.61893 2.04439 2.62534 2.03969 2.62524 2.04629 2.03929 2.03898 2.62705 2.63337 2.63255 2.04613 2.62915 2.04660 2.62934 2.04506 2.63243 2.04511 1.88992 2.09804 2.10574 1.90404 2.27095 1.79492 1.79438 1.97341 1.87136 1.85245 1.94785 1.91973 1.89489 2.19342 2.05645 2.03253 1.96457 1.90257 1.87442 1.85997 1.97041 1.89002 1.91697 1.90098 1.94046 1.89158 1.91136 1.90173 2.10337 2.17226 2.00737 2.15289 2.08450 2.04575 2.11094 2.08843 2.08374 2.07727 2.12008 2.08580 2.15605 2.03875 2.08789 1.89736 1.83984 1.96599 1.83769 1.97490 1.93886 1.92985 2.14612 2.20722 2.00154 2.12434 2.15730 2.05448 2.11771 2.10910 2.08925 2.08095 2.11298 2.08736 2.09270 2.10311 2.08295 2.10382 2.09640 2.08428 2.10313 2.09576 2.08586 2.08394 2.11339 -1.22017 0.93415 2.95694 -0.41057 2.76506 2.21129 -0.99589 -3.07743 -0.00380 0.88288 -1.17692 3.06222 -2.17470 2.04869 0.00464 0.00813 -3.13614 3.07325 -0.07102 -0.00163 -3.14000 -0.00848 3.13590 0.00633 -3.13855 -0.41317 2.77273 -2.52469 0.66121 1.65420 -1.44309 -1.25155 0.83318 2.90586 0.91841 3.00314 -1.20736 3.03718 -1.16128 0.91141 -1.05068 1.01845 3.11419 3.09207 -1.12198 0.97375 0.95613 3.02526 -1.16218 3.12749 -0.03541 -0.05786 3.06242 3.14127 0.01014 0.03988 -3.09125 0.03477 -3.11986 -3.08743 0.04112 -0.86537 1.29549 -2.92495 2.25597 -1.86636 0.19639 0.00307 3.13545 3.13442 -0.01638 -3.09643 0.01021 0.05817 -3.11838 3.08011 -0.02884 -0.05245 3.12178 3.07815 -0.06033 0.00179 -3.13668 -3.08345 0.06257 -0.00948 3.13654 0.00604 -3.14102 -3.13874 -0.00261 0.00919 -3.13953 -3.13685 -0.00239 3.13570 -0.00627 -0.00045 3.14076 3.13983 -0.00138 0.00534 -3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000037 0.000801 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.789072e-10 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 1.758 1.3474 1.3513 1.3614 1.4152 0.9718 1.3745 1.3858 1.3591 1.4568 1.3489 1.3242 1.3216 1.3583 1.5447 1.5566 1.5333 1.4115 1.4028 1.0913 1.0894 1.0928 1.0896 1.0922 1.3998 1.5242 1.3859 1.0818 1.3893 1.0794 1.3892 1.0829 1.0791 1.079 1.3902 1.3935 1.3931 1.0828 1.3913 1.083 1.3914 1.0822 1.393 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 26 108.2858 120.2091 120.6496 109.0937 130.1161 102.8418 102.8112 113.069 107.2213 106.1369 111.603 109.9919 108.5703 125.6741 117.8253 116.4555 112.5612 109.0091 107.3965 106.5693 112.8957 108.2906 109.8341 108.9178 111.1812 108.3796 109.5131 108.9607 120.5142 124.4607 115.0149 123.3516 119.4331 117.2127 120.9483 119.6583 119.3892 119.0187 121.4716 119.5077 123.5324 116.8117 119.6275 108.7103 105.4158 112.6418 105.2921 113.1536 111.0893 110.5719 122.9634 126.4645 114.6791 121.7162 123.6044 117.7131 121.3359 120.8425 119.7051 119.2298 121.0649 119.5968 119.9031 120.4996 119.344 120.5402 120.1151 119.4205 120.5002 120.078 119.5108 119.4013 121.088 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 -69.9138 53.5196 169.4177 -23.5274 158.4232 126.7007 -57.0569 -176.3256 -0.2183 50.5895 -67.4285 175.4558 -124.5983 117.3837 0.268 0.4664 -179.6865 176.0863 -4.0666 -0.0928 -179.9085 -0.486 179.6734 0.3628 -179.8255 -23.6728 158.8667 -144.6542 37.8854 94.7781 -82.6823 -71.7057 47.7405 166.4972 52.6247 172.0709 -69.1723 174.0207 -66.5331 52.2236 -60.1994 58.3525 178.4294 177.1626 -64.2856 55.7914 54.783 173.3348 -66.5882 179.194 -2.0299 -3.3146 175.4615 179.9805 0.5806 2.2847 -177.1152 1.9914 -178.7555 -176.8951 2.358 -49.5807 74.2262 -167.5863 129.2558 -106.9373 11.2502 0.1758 179.6486 179.5881 -0.9391 -177.4119 0.5854 3.333 -178.6697 176.4773 -1.6522 -3.006 178.8644 176.3646 -3.4566 0.1028 -179.7185 -176.6683 3.5852 -0.5431 179.7104 0.3458 -179.9674 -179.8363 -0.1495 0.5267 -179.8818 -179.7283 -0.1368 179.6623 -0.3595 -0.0258 179.9524 179.899 -0.0792 0.3057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493579354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 7.991108 1.347392 1.351288 1.361400 2.833772 4.900435 4.794251 4.457216 6.053139 3.175055 2.598115 4.559573 3.855325 1.524235 3.834964 2.467206 4.313790 3.771603 0.000000 11.649075 6.325074 5.538253 6.874198 4.291246 6.092940 1.348898 2.205908 1.321649 3.655037 3.722154 2.544474 4.892193 4.744114 3.437299 5.330505 4.229192 5.113606 5.740770 0.000000 11.411790 6.068551 4.633665 6.319398 4.106641 6.477092 2.097747 1.324170 1.358287 4.137727 4.190650 3.494050 5.625438 4.721468 4.454377 5.341943 5.131473 5.527599 5.291930 2.094713 0.000000 4.521864 6.090982 5.968443 4.700815 7.218924 1.385817 7.302111 7.413004 7.460879 6.624643 5.090604 7.471030 7.235637 4.269876 4.766510 2.879819 3.607572 2.393022 5.144804 7.327174 7.482560 0.000000 4.021817 7.046957 6.587201 5.391958 8.127617 2.375905 8.069336 8.027221 7.909633 7.656605 6.133691 8.431496 8.414889 5.237001 5.849307 3.849855 4.681836 3.477433 5.969489 7.991660 7.910980 1.390176 0.000000 4.020856 5.847416 6.165145 4.525427 7.398126 2.423016 7.933191 8.083891 8.411153 6.823409 5.363408 7.865867 7.171705 4.461575 5.184923 3.211177 4.179722 3.023538 5.135920 8.132136 8.347682 1.393519 2.420919 0.000000 2.726991 7.706796 7.321829 5.868498 9.098911 3.654826 9.313448 9.192455 9.205693 8.730473 7.233634 9.625717 9.410263 6.195322 7.073437 4.839404 5.950274 4.684506 6.691090 9.312230 9.113171 2.406785 1.393083 2.794962 0.000000 2.726851 6.618133 6.935493 5.073603 8.445593 3.683925 9.190226 9.235782 9.635933 8.002719 6.586525 9.128320 8.310058 5.547532 6.529968 4.341481 5.560465 4.353908 5.949984 9.428815 9.489460 2.406798 2.793452 1.391286 2.424475 0.000000 1.758036 7.502743 7.468865 5.713325 9.229869 4.147856 9.805628 9.730165 9.981352 8.871254 7.416613 9.925165 9.351113 6.315620 7.351720 5.029098 6.303511 5.023370 6.670097 9.948358 9.824798 2.763832 2.403411 2.404208 1.391385 1.393020 0.000000 12.469199 4.983744 4.995446 6.469099 2.499751 7.450164 2.085430 2.789501 4.188184 2.140704 3.474008 1.091298 2.747163 4.654565 3.973348 5.852547 5.329238 6.137129 5.111354 3.209041 3.920897 8.487234 9.443526 8.829061 10.606927 10.057296 10.872274 0.000000 11.770087 5.292606 5.471389 6.520516 3.351019 6.373007 2.063545 3.316439 3.921727 2.220158 2.922789 1.089402 2.725273 4.320440 2.785970 5.243303 4.075385 5.151398 5.255041 2.651721 4.145904 7.540984 8.566843 7.927390 9.805652 9.247052 10.096656 1.767470 0.000000 11.890810 3.922286 5.013044 5.867922 2.606473 7.495913 4.089784 4.684355 6.277628 2.163829 3.472731 2.691365 1.092754 4.432381 4.193655 5.694630 5.504617 6.149362 4.636336 5.228453 5.936485 8.314827 9.474208 8.256047 10.471425 9.376342 10.414971 2.481629 2.944202 0.000000 10.288473 2.519736 4.133983 4.427628 2.576421 6.406448 4.637018 5.051252 6.668712 2.149803 2.775223 3.454874 1.089625 3.294316 3.696440 4.473437 4.773074 5.101666 3.377778 5.741295 6.247817 7.018253 8.212412 6.779018 9.083288 7.803461 8.889241 3.691364 3.763802 1.769822 0.000000 10.835792 4.030953 5.233631 5.606344 3.322856 6.205148 4.121643 4.981942 6.112250 2.180416 2.741211 2.809682 1.092228 3.815346 2.992704 4.793640 4.161417 4.943841 4.506049 4.967555 6.049610 7.083873 8.332797 7.002050 9.368032 8.200702 9.297181 3.218862 2.589911 1.784491 1.775847 0.000000 10.031988 5.051097 5.291246 5.744349 4.031926 4.464958 2.957804 4.025250 4.172956 2.689069 2.151677 2.570719 3.233889 3.381258 1.081845 3.829798 2.112414 3.356245 4.733936 3.099429 4.567330 5.686613 6.766279 6.108635 8.025479 7.475274 8.320830 3.597644 2.068438 4.012241 3.930184 2.765395 0.000000 5.765740 3.696888 3.423876 2.197280 5.007437 2.686774 5.813135 5.656092 6.405634 4.775243 3.415303 5.889250 5.505285 2.149338 3.827854 1.079357 3.376873 2.137017 2.616662 6.254276 6.013225 2.595926 3.365612 2.809956 4.133088 3.686392 4.253763 6.757981 6.276078 6.510665 5.159710 5.709560 4.909022 0.000000 10.742189 3.231418 2.482371 4.326153 0.971831 6.480749 2.571502 2.038995 4.210480 1.951957 2.716174 2.487366 3.209242 3.123427 3.878617 4.398862 4.976064 5.181719 3.028021 3.834981 3.275145 7.228257 8.006810 7.569912 9.010334 8.616619 9.274504 2.635610 3.542873 3.449352 3.508003 4.077732 4.219743 5.021721 0.000000 8.363337 6.060195 6.118985 5.927348 5.842135 2.559016 4.799543 5.556488 5.130478 4.683587 3.435397 4.861199 5.262062 3.878720 2.158745 3.380971 1.082852 2.141112 5.395510 4.517600 5.677421 3.892018 4.894306 4.543466 6.196460 5.921697 6.616702 5.939993 4.479487 6.215494 5.619055 4.750600 2.446281 4.267092 5.902416 0.000000 11.941476 6.902909 6.362387 7.507841 4.964467 6.181440 2.137321 3.234564 2.146307 4.081628 4.094501 2.883212 5.089668 5.240595 3.475120 5.725969 4.187100 5.281038 6.389366 1.079147 3.151660 7.498061 8.227692 8.287449 9.585552 9.633448 10.206197 3.574259 2.553939 5.430463 6.009980 4.937699 2.861199 6.715082 4.664281 4.241434 0.000000 11.488321 6.485262 4.762311 6.510790 4.702002 6.917073 3.137221 2.102347 2.152071 4.960502 4.949486 4.476591 6.471793 5.237673 5.315995 5.772119 5.868939 6.066183 5.614912 3.136972 1.078984 7.803351 8.068957 8.719094 9.198103 9.768016 9.975278 4.824194 5.196459 6.776706 6.996301 6.977360 5.546253 6.286984 3.778328 6.443151 4.164666 0.000000 4.887709 7.476948 6.751557 5.868437 8.240483 2.579649 7.840796 7.762180 7.397884 7.771467 6.270700 8.377060 8.678913 5.488471 5.905179 4.160039 4.733228 3.669628 6.303890 7.617675 7.474269 2.138930 1.082765 3.394078 2.160957 3.876022 3.393694 9.398532 8.514514 9.709071 8.593344 8.608214 6.763405 3.813677 8.005476 4.859029 7.861447 7.571161 0.000000 4.880365 5.350525 6.011716 4.391399 6.928125 2.666224 7.601100 7.874370 8.327916 6.260067 4.875171 7.350336 6.417877 4.111508 4.692586 3.064934 3.825031 2.884196 4.841258 7.886199 8.280124 2.149323 3.398421 1.083013 3.877917 2.153618 3.391072 8.285166 7.348978 7.497952 5.996630 6.176570 5.559074 2.918722 7.223261 4.225694 7.982154 8.761019 4.280149 0.000000 2.862621 8.566864 7.994669 6.638375 9.896859 4.528012 10.014942 9.811110 9.722718 9.591679 8.107230 10.435462 10.353932 7.056556 7.955115 5.722146 6.828298 5.581902 7.492617 9.952155 9.621933 3.391825 2.154988 3.877122 1.082197 3.402180 2.148975 11.411446 10.647775 11.401930 10.045665 10.345703 8.899453 4.987148 9.733441 7.039270 10.257997 9.606686 2.501715 4.960095 0.000000 2.861053 6.770956 7.363828 5.359144 8.816184 4.570236 9.814066 9.885890 10.436703 8.396406 7.066772 9.614690 8.529376 6.030869 7.087181 4.967950 6.221090 5.087881 6.293573 10.146755 10.248240 3.392361 3.875637 2.152971 3.401689 1.082226 2.150078 10.496752 9.725447 9.570571 7.919406 8.413029 8.008409 4.326387 9.084172 6.608135 10.338901 10.558361 4.958239 2.490224 4.290407 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362075 0.0868332 0.0789888 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= 712 712 712 712 712 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 2653.0927500781 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 -0.0492957383 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2635.7167937492 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 -0.0487869991 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2660.7141867291 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 -0.0490943656 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2655.5581059887 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 -0.0492076668 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2656.9145260478 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 -0.0492945037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2659.2459309751 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 -0.0498169437 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2653.2749947341 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 -0.0494148622 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2654.9280598190 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 -0.0494169556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2655.5098912035 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 -0.0494959339 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2655.5632558916 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 -0.0494916402 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2654.9761561187 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 -0.0494723525 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2655.4189219550 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 -0.0494880573 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2655.5206360183 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 -0.0494905825 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2655.5460807773 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 -0.0494912140 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= 1.36D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.92D-07 NBFU= 689 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= 706 704 704 705 706 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.19310973320 -1769.41840595352 -0.225296220313 -1769.74403999134 -0.325634037827 -1769.76557857581 -0.021538584462 -1769.78681468964 -0.021236113831 -1769.78787626867 -0.001061579034 -1769.78798877435 -0.000112505682 -1769.78800113635 -0.000012362000 -1769.78800218181 -0.000001045456 -1769.78800235973 -0.000000177922 -1769.78800237656 -0.000000016828 -1769.78800237730 -0.000000000737 -1769.78800237752 -0.000000000224 -1769.78800237753 -0.000000000015 -1769.78800237769 -0.000000000160 -1769.78800237771 -0.000000000018 -1769.78800238 16 1.764587643834e+03 -9.506860266910e+03 3.299304319609e+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. 4.80936435e-01 -8.91500787e-01 1.56592692e+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 -0.009014005 -0.010840782 0.003464776 0.011157830 -0.007346794 -0.007518691 0.008177013 0.005883691 0.012371189 -0.011625506 -0.010713920 0.005221122 0.006478685 -0.007191291 0.008266523 -0.004458604 0.010855087 -0.003327309 0.003548810 -0.001707337 -0.011540493 0.007881081 -0.014015796 0.010685519 -0.007931873 0.012198452 0.005659439 -0.002858234 0.002950939 -0.009262925 0.001068220 -0.000332265 0.000265860 0.005337949 0.001048832 -0.007084912 0.002443004 -0.003135650 -0.004498925 -0.000785316 0.001056038 -0.000430352 0.001615322 0.004120431 -0.004021677 -0.003114550 -0.003120275 0.003948185 -0.001056980 0.003942822 -0.003015843 0.006204937 -0.000512425 -0.001257134 -0.004090267 0.007883614 -0.006723463 -0.003464380 0.008329912 -0.014874526 -0.002775951 0.001791722 0.017363036 -0.004271396 -0.006015949 0.003018922 -0.001267671 0.004534569 0.002243878 0.002821806 -0.001197301 -0.004345507 -0.003345337 0.001711735 0.004102062 0.001264119 -0.004367104 -0.003075112 0.003910870 0.004740702 -0.001639021 0.000209059 -0.001272143 0.001333786 -0.000910828 -0.000006581 -0.000096390 0.001372439 0.000522788 0.001349595 -0.000767796 -0.001344801 0.002165472 -0.001272207 0.001165501 -0.000886582 0.000517393 0.000029867 0.000074620 0.000314842 -0.000240135 -0.000354114 -0.000774020 0.000343616 0.002034900 -0.001534115 0.000004321 -0.000063714 0.000179078 -0.000500868 -0.000362008 0.000031285 -0.000057612 0.000603100 0.001016339 0.001084774 -0.000301680 0.001007373 0.001166982 0.000117627 -0.000865345 -0.000355202 0.000624651 -0.000373072 -0.001092164 -0.000233883 0.017363036 0.005199829 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.79221223319 -1769.79221350433 -0.000001271139 -1769.79221350189 0.000000002438 -1769.79221352067 -0.000000018775 -1769.79221352182 -0.000000001150 -1769.79221352208 -0.000000000261 -1769.79221352188 0.000000000196 -1769.79221352180 0.000000000085 -1769.79221352205 -0.000000000248 -1769.79221352 9 1.763828891400e+03 -9.470960234189e+03 3.281842539703e+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) PT172305.400S Thu Aug 26 10:48:55 2021 5.06515361e-01 -8.85057631e-01 1.59355573e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.7922135 3.247E-9 5.773E-5 -1.8270608,-6.154439,7.9814997,3.6151526,-10.0157798,-3.5562445 C01 [X(C18H15Cl1F3N3O2)] 0.0507377 0.9706608 -1.6231291 0.000022975 0.000027662 -0.000007599 0.000028795 -0.000004221 -0.000020668 0.000058049 0.000026955 0.000067827 -0.000110505 -0.000083693 0.000058413 0.000042817 -0.000021127 -0.000049324 -0.000003842 -0.000042395 -0.000178414 0.000122998 -0.000041162 -0.000039164 -0.000166336 -0.000015900 -0.000071744 0.000082427 -0.000032511 0.000027470 -0.000009054 0.000087001 0.000015593 -0.000078622 0.000010687 -0.000054003 0.000094308 0.000043464 -0.000052627 0.000021276 0.000012877 0.000015263 0.000023520 0.000107836 0.000021743 0.000026397 -0.000099769 0.000064515 0.000096582 -0.000079183 0.000016690 -0.000075569 -0.000003902 0.000054721 0.000022802 0.000058922 0.000039015 -0.000040051 -0.000002776 -0.000139269 -0.000094477 0.000033029 -0.000167378 -0.000000629 0.000054826 0.000283508 -0.000028266 0.000019639 0.000127143 0.000002506 -0.000039858 -0.000007668 -0.000091328 -0.000049477 -0.000022595 0.000063751 0.000016658 -0.000040268 0.000041969 0.000064093 -0.000009997 -0.000016802 -0.000006450 0.000008662 0.000025062 0.000015225 0.000000095 -0.000069973 -0.000030923 0.000013127 -0.000011055 -0.000008040 0.000011499 -0.000005455 -0.000026763 -0.000010870 -0.000004208 -0.000007644 0.000016958 0.000001933 -0.000016440 0.000010560 0.000015981 0.000033453 -0.000021739 0.000008993 0.000028679 0.000032379 0.000005445 0.000000114 -0.000000856 0.000012093 -0.000018735 -0.000008476 -0.000001636 -0.000003257 0.000005464 -0.000008285 -0.000007687 0.000003519 -0.000002235 0.000004043 0.000006203 -0.000002872 -0.000000288 0.000003258 0.000000518 -0.000002963 -0.000000964 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-DEPAZ07 PAULAPLA Optimization mefentrifluconazole CONF63 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 CONF63 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/CONF63/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 1.758 1.3474 1.3513 1.3614 1.4152 0.9718 1.3745 1.3858 1.3591 1.4568 1.3489 1.3242 1.3216 1.3583 1.5447 1.5566 1.5333 1.4115 1.4028 1.0913 1.0894 1.0928 1.0896 1.0922 1.3998 1.5242 1.3859 1.0818 1.3893 1.0794 1.3892 1.0829 1.0791 1.079 1.3902 1.3935 1.3931 1.0828 1.3913 1.083 1.3914 1.0822 1.393 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 108.2858 120.2091 120.6496 109.0937 130.1161 102.8418 102.8112 113.069 107.2213 106.1369 111.603 109.9919 108.5703 125.6741 117.8253 116.4555 112.5612 109.0091 107.3965 106.5693 112.8957 108.2906 109.8341 108.9178 111.1812 108.3796 109.5131 108.9607 120.5142 124.4607 115.0149 123.3516 119.4331 117.2127 120.9483 119.6583 119.3892 119.0187 121.4716 119.5077 123.5324 116.8117 119.6275 108.7103 105.4158 112.6418 105.2921 113.1536 111.0893 110.5719 122.9634 126.4645 114.6791 121.7162 123.6044 117.7131 121.3359 120.8425 119.7051 119.2298 121.0649 119.5968 119.9031 120.4996 119.344 120.5402 120.1151 119.4205 120.5002 120.078 119.5108 119.4013 121.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -69.9138 53.5196 169.4177 -23.5274 158.4232 126.7007 -57.0569 -176.3256 -0.2183 50.5895 -67.4285 175.4558 -124.5983 117.3837 0.268 0.4664 -179.6865 176.0863 -4.0666 -0.0928 -179.9085 -0.486 179.6734 0.3628 -179.8255 -23.6728 158.8667 -144.6542 37.8854 94.7781 -82.6823 -71.7057 47.7405 166.4972 52.6247 172.0709 -69.1723 174.0207 -66.5331 52.2236 -60.1994 58.3525 178.4294 177.1626 -64.2856 55.7914 54.783 173.3348 -66.5882 179.194 -2.0299 -3.3146 175.4615 179.9805 0.5806 2.2847 -177.1152 1.9914 -178.7555 -176.8951 2.358 -49.5807 74.2262 -167.5863 129.2558 -106.9373 11.2502 0.1758 179.6486 179.5881 -0.9391 -177.4119 0.5854 3.333 -178.6697 176.4773 -1.6522 -3.006 178.8644 176.3646 -3.4566 0.1028 -179.7185 -176.6683 3.5852 -0.5431 179.7104 0.3458 -179.9674 -179.8363 -0.1495 0.5267 -179.8818 -179.7283 -0.1368 179.6623 -0.3595 -0.0258 179.9524 179.899 -0.0792 0.3057 -179.6725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00181 0.00304 0.00506 0.00550 0.00692 0.00873 0.01263 0.01680 0.01707 0.01733 0.01743 0.01775 0.01832 0.01967 0.02088 0.02148 0.02289 0.02302 0.02485 0.02527 0.02593 0.02607 0.02711 0.02910 0.02934 0.03030 0.03678 0.04358 0.04509 0.04571 0.04935 0.05128 0.05680 0.06007 0.07144 0.07240 0.07789 0.08179 0.10836 0.10871 0.11038 0.11245 0.11569 0.11619 0.11986 0.12071 0.12216 0.12321 0.12378 0.12633 0.12832 0.14496 0.15066 0.16156 0.17016 0.17619 0.17783 0.17795 0.18207 0.18485 0.19109 0.19357 0.19490 0.20081 0.21027 0.21513 0.21914 0.21987 0.23310 0.24119 0.24229 0.24973 0.25286 0.25483 0.26122 0.28195 0.28575 0.29179 0.29854 0.31043 0.32072 0.33530 0.33739 0.33857 0.34059 0.34079 0.34635 0.34712 0.35203 0.35793 0.35896 0.36120 0.36183 0.36224 0.36311 0.36700 0.36854 0.37077 0.37959 0.38808 0.40485 0.40922 0.41228 0.41948 0.43138 0.45576 0.46157 0.46460 0.46778 0.47748 0.48479 0.49065 0.49356 0.51057 0.51745 0.52459 0.53436 0.60107 0.82934 Angle between quadratic step and forces= 77.51 degrees. 1 2 3 4 0.09442182 0.00683724 0.00002463 0.00000000 0.00211058 0.00000921 0.00000532 0.00000532 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 3.32221 2.54620 2.55356 2.57267 2.67426 1.83649 2.59742 2.61881 2.56831 2.75304 2.54905 2.50232 2.49756 2.56679 2.91900 2.94146 2.89753 2.66727 2.65088 2.06226 2.05867 2.06501 2.05909 2.06401 2.64521 2.88039 2.61893 2.04439 2.62535 2.03969 2.62524 2.04629 2.03929 2.03899 2.62705 2.63337 2.63255 2.04613 2.62915 2.04660 2.62934 2.04506 2.63243 2.04511 1.88994 2.09804 2.10573 1.90404 2.27095 1.79493 1.79439 1.97343 1.87137 1.85244 1.94784 1.91972 1.89491 2.19343 2.05644 2.03253 1.96456 1.90257 1.87442 1.85998 1.97040 1.89003 1.91697 1.90097 1.94048 1.89158 1.91136 1.90172 2.10337 2.17225 2.00739 2.15289 2.08450 2.04575 2.11095 2.08843 2.08374 2.07727 2.12008 2.08580 2.15605 2.03875 2.08789 1.89735 1.83985 1.96597 1.83769 1.97490 1.93887 1.92984 2.14612 2.20722 2.00153 2.12435 2.15730 2.05448 2.11771 2.10910 2.08925 2.08095 2.11298 2.08736 2.09270 2.10311 2.08295 2.10382 2.09640 2.08428 2.10313 2.09576 2.08586 2.08395 2.11338 -1.22023 0.93409 2.95690 -0.41063 2.76501 2.21134 -0.99583 -3.07746 -0.00381 0.88295 -1.17685 3.06228 -2.17465 2.04873 0.00468 0.00814 -3.13612 3.07329 -0.07098 -0.00162 -3.14000 -0.00848 3.13589 0.00633 -3.13855 -0.41317 2.77275 -2.52469 0.66122 1.65419 -1.44308 -1.25150 0.83323 2.90592 0.91848 3.00320 -1.20728 3.03723 -1.16122 0.91147 -1.05068 1.01844 3.11418 3.09207 -1.12199 0.97374 0.95614 3.02526 -1.16218 3.12752 -0.03543 -0.05785 3.06238 3.14125 0.01013 0.03988 -3.09124 0.03476 -3.11987 -3.08740 0.04115 -0.86535 1.29549 -2.92493 2.25594 -1.86641 0.19635 0.00307 3.13546 3.13440 -0.01639 -3.09642 0.01022 0.05817 -3.11837 3.08011 -0.02884 -0.05247 3.12177 3.07814 -0.06033 0.00179 -3.13668 -3.08344 0.06257 -0.00948 3.13654 0.00604 -3.14102 -3.13874 -0.00261 0.00919 -3.13953 -3.13685 -0.00239 3.13570 -0.00627 -0.00045 3.14076 3.13983 -0.00138 0.00534 -3.13588 -0.00004 0.00003 0.00009 0.00015 0.00001 0.00004 0.00002 0.00000 0.00008 0.00002 0.00003 0.00007 0.00013 0.00004 0.00005 0.00000 -0.00001 -0.00001 -0.00010 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00000 -0.00002 0.00005 -0.00004 -0.00010 -0.00000 -0.00000 0.00001 -0.00005 0.00000 -0.00007 -0.00000 -0.00009 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00009 0.00007 -0.00004 -0.00003 0.00012 0.00011 0.00004 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 0.00010 -0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00009 -0.00008 0.00006 -0.00004 -0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00010 -0.00007 -0.00003 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00005 -0.00000 0.00005 -0.00015 0.00007 0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00002 -0.00007 -0.00009 -0.00004 -0.00006 -0.00003 -0.00003 -0.00006 -0.00001 -0.00002 -0.00004 0.00006 0.00001 0.00005 0.00000 0.00004 0.00002 -0.00004 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00004 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00074 0.00001 0.00062 0.00041 0.00022 0.00000 -0.00097 0.00262 -0.00012 0.00029 0.00005 0.00010 0.00021 0.00008 0.00002 -0.00008 -0.00003 -0.00144 0.00069 0.00006 -0.00005 -0.00001 0.00005 -0.00003 0.00110 -0.00014 -0.00120 0.00004 -0.00017 -0.00045 0.00120 0.00002 -0.00002 -0.00001 -0.00144 -0.00106 0.00080 0.00003 -0.00047 0.00027 -0.00020 -0.00001 0.00069 -0.00004 -0.00033 -0.00629 0.00060 -0.00005 -0.00047 0.00032 0.00024 0.00032 -0.00002 -0.00046 -0.00019 0.00028 0.00004 0.00088 -0.00008 -0.00078 -0.00016 0.00028 -0.00049 0.00053 -0.00059 0.00051 0.00017 -0.00007 -0.00005 0.00006 0.00012 -0.00023 0.00082 -0.00019 -0.00066 0.00061 -0.00028 -0.00032 -0.00023 -0.00108 0.00131 0.00019 -0.00008 -0.00010 0.00492 -0.00393 -0.00066 -0.00042 0.00008 0.00019 -0.00033 -0.00016 0.00062 -0.00014 -0.00012 0.00026 -0.00038 0.00012 0.00026 0.00950 -0.01118 0.00189 -0.00121 0.00126 -0.00005 0.00001 -0.00310 0.00309 -0.00052 0.00058 -0.00006 -0.00145 0.00145 -0.00000 -0.00059 -0.00070 0.00128 0.00325 0.00321 0.00302 0.12794 0.11645 -0.16405 -0.16032 -0.00183 -0.00076 -0.00455 -0.00529 -0.00577 -0.00591 -0.00666 -0.00713 0.00073 0.00042 0.00200 0.00169 0.00057 0.00014 -0.00035 -0.00004 -0.00015 0.00029 0.00104 0.00047 0.00097 0.00040 0.00086 0.00029 -0.00074 -0.00014 0.00048 -0.00047 0.00012 0.00075 -0.00021 0.00038 0.00101 0.00087 0.00099 0.00063 0.00060 0.00072 0.00036 0.00063 0.00075 0.00039 -0.00100 -0.00271 -0.00042 -0.00213 0.00269 0.00143 0.00214 0.00087 -0.00204 -0.00137 -0.00049 0.00018 0.00163 0.00108 0.00098 0.00002 -0.00052 -0.00063 -0.00135 -0.00059 -0.00011 0.00064 -0.00884 0.00291 -0.00949 0.00225 0.00993 -0.00121 0.00919 -0.00196 0.00265 0.00283 -0.00055 -0.00037 -0.00308 -0.00291 0.00103 0.00120 -0.00011 0.00082 -0.00029 0.00064 -0.00086 -0.00041 -0.00105 -0.00060 0.00099 0.00027 0.00007 -0.00065 -0.00051 0.00021 -0.00096 -0.00024 -0.00074 0.00001 0.00062 0.00041 0.00022 0.00000 -0.00097 0.00262 -0.00012 0.00029 0.00005 0.00010 0.00021 0.00008 0.00002 -0.00008 -0.00003 -0.00144 0.00069 0.00006 -0.00005 -0.00001 0.00005 -0.00003 0.00110 -0.00014 -0.00120 0.00004 -0.00017 -0.00045 0.00121 0.00002 -0.00002 -0.00001 -0.00144 -0.00106 0.00079 0.00003 -0.00047 0.00027 -0.00020 -0.00001 0.00069 -0.00004 -0.00033 -0.00629 0.00059 -0.00005 -0.00047 0.00032 0.00024 0.00032 -0.00002 -0.00046 -0.00019 0.00028 0.00004 0.00089 -0.00008 -0.00079 -0.00016 0.00028 -0.00049 0.00053 -0.00059 0.00051 0.00017 -0.00007 -0.00005 0.00006 0.00012 -0.00023 0.00082 -0.00019 -0.00066 0.00061 -0.00028 -0.00032 -0.00023 -0.00108 0.00131 0.00019 -0.00008 -0.00011 0.00490 -0.00395 -0.00067 -0.00042 0.00008 0.00019 -0.00033 -0.00016 0.00062 -0.00014 -0.00012 0.00026 -0.00038 0.00012 0.00026 0.00950 -0.01118 0.00189 -0.00121 0.00126 -0.00005 0.00001 -0.00310 0.00309 -0.00052 0.00058 -0.00006 -0.00145 0.00145 -0.00000 -0.00059 -0.00070 0.00128 0.00325 0.00321 0.00302 0.12795 0.11644 -0.16405 -0.16033 -0.00183 -0.00076 -0.00455 -0.00529 -0.00577 -0.00591 -0.00666 -0.00713 0.00073 0.00042 0.00200 0.00169 0.00057 0.00014 -0.00035 -0.00004 -0.00015 0.00029 0.00104 0.00047 0.00097 0.00040 0.00086 0.00029 -0.00074 -0.00014 0.00048 -0.00047 0.00012 0.00075 -0.00021 0.00038 0.00101 0.00087 0.00099 0.00063 0.00060 0.00072 0.00036 0.00063 0.00075 0.00039 -0.00100 -0.00271 -0.00042 -0.00213 0.00270 0.00143 0.00214 0.00087 -0.00205 -0.00138 -0.00050 0.00017 0.00163 0.00108 0.00098 0.00002 -0.00052 -0.00063 -0.00135 -0.00060 -0.00011 0.00064 -0.00887 0.00291 -0.00951 0.00226 0.00990 -0.00121 0.00916 -0.00195 0.00267 0.00284 -0.00055 -0.00037 -0.00306 -0.00289 0.00103 0.00119 -0.00010 0.00082 -0.00028 0.00064 -0.00086 -0.00041 -0.00104 -0.00060 0.00099 0.00027 0.00007 -0.00065 -0.00051 0.00021 -0.00096 -0.00024 3.32147 2.54621 2.55418 2.57308 2.67448 1.83650 2.59645 2.62143 2.56819 2.75333 2.54910 2.50242 2.49777 2.56687 2.91903 2.94137 2.89750 2.66583 2.65157 2.06231 2.05862 2.06500 2.05914 2.06398 2.64632 2.88025 2.61772 2.04443 2.62518 2.03923 2.62644 2.04632 2.03927 2.03898 2.62561 2.63231 2.63334 2.04616 2.62868 2.04687 2.62914 2.04505 2.63311 2.04507 1.88962 2.09176 2.10633 1.90400 2.27049 1.79525 1.79463 1.97375 1.87135 1.85198 1.94765 1.92000 1.89495 2.19431 2.05636 2.03175 1.96441 1.90285 1.87393 1.86052 1.96981 1.89053 1.91713 1.90090 1.94043 1.89164 1.91149 1.90149 2.10419 2.17206 2.00672 2.15351 2.08422 2.04542 2.11072 2.08735 2.08505 2.07746 2.12000 2.08570 2.16095 2.03480 2.08722 1.89693 1.83994 1.96616 1.83736 1.97474 1.93949 1.92970 2.14600 2.20749 2.00115 2.12447 2.15756 2.06398 2.10653 2.11099 2.08804 2.08221 2.11293 2.08737 2.08961 2.10620 2.08243 2.10440 2.09634 2.08283 2.10458 2.09575 2.08527 2.08325 2.11467 -1.21697 0.93730 2.95992 -0.28268 2.88145 2.04729 -1.15616 -3.07929 -0.00457 0.87841 -1.18214 3.05651 -2.18056 2.04208 -0.00245 0.00887 -3.13570 3.07528 -0.06928 -0.00105 -3.13986 -0.00884 3.13586 0.00618 -3.13826 -0.41213 2.77322 -2.52372 0.66163 1.65505 -1.44279 -1.25224 0.83308 2.90640 0.91801 3.00333 -1.20654 3.03702 -1.16084 0.91248 -1.04981 1.01943 3.11481 3.09267 -1.12127 0.97411 0.95678 3.02602 -1.16179 3.12653 -0.03814 -0.05827 3.06025 -3.13924 0.01156 0.04201 -3.09037 0.03271 -3.12126 -3.08790 0.04132 -0.86372 1.29658 -2.92395 2.25596 -1.86693 0.19572 0.00171 3.13486 3.13429 -0.01575 -3.10529 0.01312 0.04866 -3.11611 3.09001 -0.03005 -0.04330 3.11982 3.08081 -0.05749 0.00124 -3.13705 -3.08651 0.05968 -0.00845 3.13773 0.00593 -3.14020 -3.13902 -0.00197 0.00834 -3.13994 -3.13789 -0.00299 3.13669 -0.00600 -0.00038 3.14011 3.13932 -0.00117 0.00438 -3.13612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000037 0.443394 0.095991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.732598e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2655.5460807773 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 -0.0494912140 0.000000 8.740454 0.000000 8.746816 2.193069 0.000000 6.874222 2.155015 2.156332 0.000000 10.683075 2.670358 2.664852 4.178751 0.000000 5.905687 5.850280 5.672444 4.833424 6.500629 0.000000 11.459076 5.219500 4.551289 6.038145 2.986471 6.180367 0.000000 11.307224 5.025051 3.853795 5.638636 2.832548 6.440797 1.359091 0.000000 11.641274 6.827619 5.629091 7.072363 4.885734 6.302292 2.195257 2.258391 0.000000 10.428437 3.102889 3.456133 4.495711 1.415156 5.742186 2.507053 2.974001 4.532982 0.000000 9.023883 3.016421 3.202886 3.710358 2.470174 4.203196 2.954956 3.356131 4.444339 1.544670 0.000000 11.557588 4.625136 4.587654 5.880862 2.393708 6.393451 1.456845 2.447092 3.618915 1.556552 2.565015 0.000000 10.847536 3.270960 4.431160 5.050528 2.357935 6.434147 3.819945 4.437144 5.921906 1.533308 2.521215 2.508793 0.000000 7.847233 2.391655 2.401874 2.381183 2.969054 3.705385 4.015254 4.012415 5.176783 2.630804 1.411458 3.842509 3.468412 0.000000 9.050253 4.314687 4.478395 4.748457 3.719114 3.623755 3.152229 3.910091 4.276415 2.525208 1.402785 2.913154 3.252434 2.392527 0.000000 6.635661 3.477672 3.328673 2.617857 4.349251 2.434958 4.905639 4.926425 5.621572 3.897884 2.440899 4.930473 4.667152 1.399787 2.748522 0.000000 8.041912 5.005967 5.054730 4.888695 4.899592 2.354089 4.243777 4.862365 4.829863 3.833601 2.454809 4.252430 4.504918 2.795941 1.385877 2.401713 0.000000 6.751500 4.665497 4.576305 3.993954 5.149881 1.374496 5.004285 5.295726 5.467112 4.372697 2.831325 5.100796 5.096435 2.426860 2.391331 1.389273 1.389216 0.000000 7.991108 1.347392 1.351288 1.361400 2.833772 4.900435 4.794251 4.457216 6.053139 3.175055 2.598115 4.559573 3.855325 1.524235 3.834964 2.467206 4.313790 3.771603 0.000000 11.649075 6.325074 5.538253 6.874198 4.291246 6.092940 1.348898 2.205908 1.321649 3.655037 3.722154 2.544474 4.892193 4.744114 3.437299 5.330505 4.229192 5.113606 5.740770 0.000000 11.411790 6.068551 4.633665 6.319398 4.106641 6.477092 2.097747 1.324170 1.358287 4.137727 4.190650 3.494050 5.625438 4.721468 4.454377 5.341943 5.131473 5.527599 5.291930 2.094713 0.000000 4.521864 6.090982 5.968443 4.700815 7.218924 1.385817 7.302111 7.413004 7.460879 6.624643 5.090604 7.471030 7.235637 4.269876 4.766510 2.879819 3.607572 2.393022 5.144804 7.327174 7.482560 0.000000 4.021817 7.046957 6.587201 5.391958 8.127617 2.375905 8.069336 8.027221 7.909633 7.656605 6.133691 8.431496 8.414889 5.237001 5.849307 3.849855 4.681836 3.477433 5.969489 7.991660 7.910980 1.390176 0.000000 4.020856 5.847416 6.165145 4.525427 7.398126 2.423016 7.933191 8.083891 8.411153 6.823409 5.363408 7.865867 7.171705 4.461575 5.184923 3.211177 4.179722 3.023538 5.135920 8.132136 8.347682 1.393519 2.420919 0.000000 2.726991 7.706796 7.321829 5.868498 9.098911 3.654826 9.313448 9.192455 9.205693 8.730473 7.233634 9.625717 9.410263 6.195322 7.073437 4.839404 5.950274 4.684506 6.691090 9.312230 9.113171 2.406785 1.393083 2.794962 0.000000 2.726851 6.618133 6.935493 5.073603 8.445593 3.683925 9.190226 9.235782 9.635933 8.002719 6.586525 9.128320 8.310058 5.547532 6.529968 4.341481 5.560465 4.353908 5.949984 9.428815 9.489460 2.406798 2.793452 1.391286 2.424475 0.000000 1.758036 7.502743 7.468865 5.713325 9.229869 4.147856 9.805628 9.730165 9.981352 8.871254 7.416613 9.925165 9.351113 6.315620 7.351720 5.029098 6.303511 5.023370 6.670097 9.948358 9.824798 2.763832 2.403411 2.404208 1.391385 1.393020 0.000000 12.469199 4.983744 4.995446 6.469099 2.499751 7.450164 2.085430 2.789501 4.188184 2.140704 3.474008 1.091298 2.747163 4.654565 3.973348 5.852547 5.329238 6.137129 5.111354 3.209041 3.920897 8.487234 9.443526 8.829061 10.606927 10.057296 10.872274 0.000000 11.770087 5.292606 5.471389 6.520516 3.351019 6.373007 2.063545 3.316439 3.921727 2.220158 2.922789 1.089402 2.725273 4.320440 2.785970 5.243303 4.075385 5.151398 5.255041 2.651721 4.145904 7.540984 8.566843 7.927390 9.805652 9.247052 10.096656 1.767470 0.000000 11.890810 3.922286 5.013044 5.867922 2.606473 7.495913 4.089784 4.684355 6.277628 2.163829 3.472731 2.691365 1.092754 4.432381 4.193655 5.694630 5.504617 6.149362 4.636336 5.228453 5.936485 8.314827 9.474208 8.256047 10.471425 9.376342 10.414971 2.481629 2.944202 0.000000 10.288473 2.519736 4.133983 4.427628 2.576421 6.406448 4.637018 5.051252 6.668712 2.149803 2.775223 3.454874 1.089625 3.294316 3.696440 4.473437 4.773074 5.101666 3.377778 5.741295 6.247817 7.018253 8.212412 6.779018 9.083288 7.803461 8.889241 3.691364 3.763802 1.769822 0.000000 10.835792 4.030953 5.233631 5.606344 3.322856 6.205148 4.121643 4.981942 6.112250 2.180416 2.741211 2.809682 1.092228 3.815346 2.992704 4.793640 4.161417 4.943841 4.506049 4.967555 6.049610 7.083873 8.332797 7.002050 9.368032 8.200702 9.297181 3.218862 2.589911 1.784491 1.775847 0.000000 10.031988 5.051097 5.291246 5.744349 4.031926 4.464958 2.957804 4.025250 4.172956 2.689069 2.151677 2.570719 3.233889 3.381258 1.081845 3.829798 2.112414 3.356245 4.733936 3.099429 4.567330 5.686613 6.766279 6.108635 8.025479 7.475274 8.320830 3.597644 2.068438 4.012241 3.930184 2.765395 0.000000 5.765740 3.696888 3.423876 2.197280 5.007437 2.686774 5.813135 5.656092 6.405634 4.775243 3.415303 5.889250 5.505285 2.149338 3.827854 1.079357 3.376873 2.137017 2.616662 6.254276 6.013225 2.595926 3.365612 2.809956 4.133088 3.686392 4.253763 6.757981 6.276078 6.510665 5.159710 5.709560 4.909022 0.000000 10.742189 3.231418 2.482371 4.326153 0.971831 6.480749 2.571502 2.038995 4.210480 1.951957 2.716174 2.487366 3.209242 3.123427 3.878617 4.398862 4.976064 5.181719 3.028021 3.834981 3.275145 7.228257 8.006810 7.569912 9.010334 8.616619 9.274504 2.635610 3.542873 3.449352 3.508003 4.077732 4.219743 5.021721 0.000000 8.363337 6.060195 6.118985 5.927348 5.842135 2.559016 4.799543 5.556488 5.130478 4.683587 3.435397 4.861199 5.262062 3.878720 2.158745 3.380971 1.082852 2.141112 5.395510 4.517600 5.677421 3.892018 4.894306 4.543466 6.196460 5.921697 6.616702 5.939993 4.479487 6.215494 5.619055 4.750600 2.446281 4.267092 5.902416 0.000000 11.941476 6.902909 6.362387 7.507841 4.964467 6.181440 2.137321 3.234564 2.146307 4.081628 4.094501 2.883212 5.089668 5.240595 3.475120 5.725969 4.187100 5.281038 6.389366 1.079147 3.151660 7.498061 8.227692 8.287449 9.585552 9.633448 10.206197 3.574259 2.553939 5.430463 6.009980 4.937699 2.861199 6.715082 4.664281 4.241434 0.000000 11.488321 6.485262 4.762311 6.510790 4.702002 6.917073 3.137221 2.102347 2.152071 4.960502 4.949486 4.476591 6.471793 5.237673 5.315995 5.772119 5.868939 6.066183 5.614912 3.136972 1.078984 7.803351 8.068957 8.719094 9.198103 9.768016 9.975278 4.824194 5.196459 6.776706 6.996301 6.977360 5.546253 6.286984 3.778328 6.443151 4.164666 0.000000 4.887709 7.476948 6.751557 5.868437 8.240483 2.579649 7.840796 7.762180 7.397884 7.771467 6.270700 8.377060 8.678913 5.488471 5.905179 4.160039 4.733228 3.669628 6.303890 7.617675 7.474269 2.138930 1.082765 3.394078 2.160957 3.876022 3.393694 9.398532 8.514514 9.709071 8.593344 8.608214 6.763405 3.813677 8.005476 4.859029 7.861447 7.571161 0.000000 4.880365 5.350525 6.011716 4.391399 6.928125 2.666224 7.601100 7.874370 8.327916 6.260067 4.875171 7.350336 6.417877 4.111508 4.692586 3.064934 3.825031 2.884196 4.841258 7.886199 8.280124 2.149323 3.398421 1.083013 3.877917 2.153618 3.391072 8.285166 7.348978 7.497952 5.996630 6.176570 5.559074 2.918722 7.223261 4.225694 7.982154 8.761019 4.280149 0.000000 2.862621 8.566864 7.994669 6.638375 9.896859 4.528012 10.014942 9.811110 9.722718 9.591679 8.107230 10.435462 10.353932 7.056556 7.955115 5.722146 6.828298 5.581902 7.492617 9.952155 9.621933 3.391825 2.154988 3.877122 1.082197 3.402180 2.148975 11.411446 10.647775 11.401930 10.045665 10.345703 8.899453 4.987148 9.733441 7.039270 10.257997 9.606686 2.501715 4.960095 0.000000 2.861053 6.770956 7.363828 5.359144 8.816184 4.570236 9.814066 9.885890 10.436703 8.396406 7.066772 9.614690 8.529376 6.030869 7.087181 4.967950 6.221090 5.087881 6.293573 10.146755 10.248240 3.392361 3.875637 2.152971 3.401689 1.082226 2.150078 10.496752 9.725447 9.570571 7.919406 8.413029 8.008409 4.326387 9.084172 6.608135 10.338901 10.558361 4.958239 2.490224 4.290407 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362075 0.0868332 0.0789888 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= 1.36D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.92D-07 NBFU= 689 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= 706 704 704 705 706 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79221352226 -1769.79221352215 0.000000000109 -1769.79221352 2 1.763828891376e+03 -9.470960232954e+03 3.281842538492e+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. 13049 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= 750000000 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 74.26% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.99D-14 1.00D-09 XBig12= 2.93D+02 7.70D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.99D-14 1.00D-09 XBig12= 9.31D+01 1.67D+00. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 8.40D-01 7.36D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 4.56D-03 8.74D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 1.45D-05 3.77D-04. 124 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 2.37D-08 9.88D-06. 59 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 3.05D-11 4.87D-07. 3 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 3.96D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 816 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.684 -4.954 227.529 26.062 8.119 204.541 410.835 -5.618 382.578 47.843 0.391 342.804 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT136857.500S Thu Aug 26 12:24:02 2021 5.06515468e-01 -8.85057530e-01 1.59355571e+00 3.19684000e+02 -4.95389849e+00 2.27529175e+02 2.60619025e+01 8.11949365e+00 2.04540810e+02 -3.3874 -2.1864 -0.0003 0.0006 0.0015 2.2162 6.3840 19.7861 22.6321 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 6.2205 19.7834 22.6258 33.0506 42.9508 57.4295 86.6943 96.5961 111.6960 138.9153 155.4921 171.3485 182.8137 204.1248 232.2403 253.9645 256.5828 266.4860 300.9252 311.8713 327.7816 341.7952 350.2257 373.8946 390.8154 417.0920 423.3557 426.2214 458.3970 470.2539 504.3993 509.7068 540.1761 565.8369 568.1591 596.4321 637.0156 642.2494 649.2107 657.3162 660.9322 689.3598 691.9794 706.6837 730.7309 748.0246 763.7876 779.3012 825.1738 834.1357 842.2849 852.8904 861.4860 885.0539 903.5654 915.9050 937.3485 952.2907 959.3116 970.8445 974.8592 975.2579 988.8915 1030.0715 1034.0889 1047.8233 1077.0913 1099.0011 1103.9283 1129.0577 1130.1579 1141.7437 1149.4508 1166.8020 1173.1740 1189.2343 1204.2135 1222.9120 1232.0080 1253.0688 1264.0674 1278.8355 1308.2016 1310.4313 1317.7140 1323.0086 1331.3907 1338.4908 1364.1785 1381.3181 1412.5694 1427.0032 1430.6058 1442.3335 1471.6601 1482.9914 1497.2898 1506.0743 1516.0451 1529.9865 1538.3440 1611.7811 1621.6072 1631.8871 1651.1292 3037.6844 3072.2335 3106.8083 3124.8369 3135.6080 3186.8177 3187.9747 3192.2586 3202.7483 3204.2554 3206.6636 3229.1573 3245.4885 3252.0065 3661.5483 8.9834 6.1158 9.9757 6.6169 6.1003 5.7629 6.7116 9.0086 9.0231 6.6173 5.8659 5.2296 6.9793 5.7741 4.0129 2.2630 2.1782 4.0754 7.4191 6.7619 5.8844 6.7356 5.4059 6.1778 5.0343 3.1756 5.5297 3.0809 4.0975 4.2156 3.9878 5.4319 5.3588 3.8022 5.5588 3.4275 5.7321 5.0164 1.3840 2.9987 6.0522 3.4993 6.6850 4.9276 3.9373 8.1605 4.4709 4.2938 1.2494 3.4013 1.5772 1.4282 2.1924 2.6003 1.4022 1.5004 5.3864 2.1299 1.4162 1.3575 5.4378 1.3578 1.8171 3.3292 4.8729 4.0585 3.1477 3.1276 4.1128 1.6421 2.7963 3.7209 2.2464 1.8323 1.5459 1.3409 2.5793 2.2502 1.7062 3.6738 3.3522 5.1330 4.2316 3.1506 1.4538 1.8553 6.0047 2.3422 1.5535 2.4329 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-0.000000964 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/CONF6 #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 CONF63 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 2655.5460807773 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 -0.0494912140 0.000000 8.740454 0.000000 8.746816 2.193069 0.000000 6.874222 2.155015 2.156332 0.000000 10.683075 2.670358 2.664852 4.178751 0.000000 5.905687 5.850280 5.672444 4.833424 6.500629 0.000000 11.459076 5.219500 4.551289 6.038145 2.986471 6.180367 0.000000 11.307224 5.025051 3.853795 5.638636 2.832548 6.440797 1.359091 0.000000 11.641274 6.827619 5.629091 7.072363 4.885734 6.302292 2.195257 2.258391 0.000000 10.428437 3.102889 3.456133 4.495711 1.415156 5.742186 2.507053 2.974001 4.532982 0.000000 9.023883 3.016421 3.202886 3.710358 2.470174 4.203196 2.954956 3.356131 4.444339 1.544670 0.000000 11.557588 4.625136 4.587654 5.880862 2.393708 6.393451 1.456845 2.447092 3.618915 1.556552 2.565015 0.000000 10.847536 3.270960 4.431160 5.050528 2.357935 6.434147 3.819945 4.437144 5.921906 1.533308 2.521215 2.508793 0.000000 7.847233 2.391655 2.401874 2.381183 2.969054 3.705385 4.015254 4.012415 5.176783 2.630804 1.411458 3.842509 3.468412 0.000000 9.050253 4.314687 4.478395 4.748457 3.719114 3.623755 3.152229 3.910091 4.276415 2.525208 1.402785 2.913154 3.252434 2.392527 0.000000 6.635661 3.477672 3.328673 2.617857 4.349251 2.434958 4.905639 4.926425 5.621572 3.897884 2.440899 4.930473 4.667152 1.399787 2.748522 0.000000 8.041912 5.005967 5.054730 4.888695 4.899592 2.354089 4.243777 4.862365 4.829863 3.833601 2.454809 4.252430 4.504918 2.795941 1.385877 2.401713 0.000000 6.751500 4.665497 4.576305 3.993954 5.149881 1.374496 5.004285 5.295726 5.467112 4.372697 2.831325 5.100796 5.096435 2.426860 2.391331 1.389273 1.389216 0.000000 7.991108 1.347392 1.351288 1.361400 2.833772 4.900435 4.794251 4.457216 6.053139 3.175055 2.598115 4.559573 3.855325 1.524235 3.834964 2.467206 4.313790 3.771603 0.000000 11.649075 6.325074 5.538253 6.874198 4.291246 6.092940 1.348898 2.205908 1.321649 3.655037 3.722154 2.544474 4.892193 4.744114 3.437299 5.330505 4.229192 5.113606 5.740770 0.000000 11.411790 6.068551 4.633665 6.319398 4.106641 6.477092 2.097747 1.324170 1.358287 4.137727 4.190650 3.494050 5.625438 4.721468 4.454377 5.341943 5.131473 5.527599 5.291930 2.094713 0.000000 4.521864 6.090982 5.968443 4.700815 7.218924 1.385817 7.302111 7.413004 7.460879 6.624643 5.090604 7.471030 7.235637 4.269876 4.766510 2.879819 3.607572 2.393022 5.144804 7.327174 7.482560 0.000000 4.021817 7.046957 6.587201 5.391958 8.127617 2.375905 8.069336 8.027221 7.909633 7.656605 6.133691 8.431496 8.414889 5.237001 5.849307 3.849855 4.681836 3.477433 5.969489 7.991660 7.910980 1.390176 0.000000 4.020856 5.847416 6.165145 4.525427 7.398126 2.423016 7.933191 8.083891 8.411153 6.823409 5.363408 7.865867 7.171705 4.461575 5.184923 3.211177 4.179722 3.023538 5.135920 8.132136 8.347682 1.393519 2.420919 0.000000 2.726991 7.706796 7.321829 5.868498 9.098911 3.654826 9.313448 9.192455 9.205693 8.730473 7.233634 9.625717 9.410263 6.195322 7.073437 4.839404 5.950274 4.684506 6.691090 9.312230 9.113171 2.406785 1.393083 2.794962 0.000000 2.726851 6.618133 6.935493 5.073603 8.445593 3.683925 9.190226 9.235782 9.635933 8.002719 6.586525 9.128320 8.310058 5.547532 6.529968 4.341481 5.560465 4.353908 5.949984 9.428815 9.489460 2.406798 2.793452 1.391286 2.424475 0.000000 1.758036 7.502743 7.468865 5.713325 9.229869 4.147856 9.805628 9.730165 9.981352 8.871254 7.416613 9.925165 9.351113 6.315620 7.351720 5.029098 6.303511 5.023370 6.670097 9.948358 9.824798 2.763832 2.403411 2.404208 1.391385 1.393020 0.000000 12.469199 4.983744 4.995446 6.469099 2.499751 7.450164 2.085430 2.789501 4.188184 2.140704 3.474008 1.091298 2.747163 4.654565 3.973348 5.852547 5.329238 6.137129 5.111354 3.209041 3.920897 8.487234 9.443526 8.829061 10.606927 10.057296 10.872274 0.000000 11.770087 5.292606 5.471389 6.520516 3.351019 6.373007 2.063545 3.316439 3.921727 2.220158 2.922789 1.089402 2.725273 4.320440 2.785970 5.243303 4.075385 5.151398 5.255041 2.651721 4.145904 7.540984 8.566843 7.927390 9.805652 9.247052 10.096656 1.767470 0.000000 11.890810 3.922286 5.013044 5.867922 2.606473 7.495913 4.089784 4.684355 6.277628 2.163829 3.472731 2.691365 1.092754 4.432381 4.193655 5.694630 5.504617 6.149362 4.636336 5.228453 5.936485 8.314827 9.474208 8.256047 10.471425 9.376342 10.414971 2.481629 2.944202 0.000000 10.288473 2.519736 4.133983 4.427628 2.576421 6.406448 4.637018 5.051252 6.668712 2.149803 2.775223 3.454874 1.089625 3.294316 3.696440 4.473437 4.773074 5.101666 3.377778 5.741295 6.247817 7.018253 8.212412 6.779018 9.083288 7.803461 8.889241 3.691364 3.763802 1.769822 0.000000 10.835792 4.030953 5.233631 5.606344 3.322856 6.205148 4.121643 4.981942 6.112250 2.180416 2.741211 2.809682 1.092228 3.815346 2.992704 4.793640 4.161417 4.943841 4.506049 4.967555 6.049610 7.083873 8.332797 7.002050 9.368032 8.200702 9.297181 3.218862 2.589911 1.784491 1.775847 0.000000 10.031988 5.051097 5.291246 5.744349 4.031926 4.464958 2.957804 4.025250 4.172956 2.689069 2.151677 2.570719 3.233889 3.381258 1.081845 3.829798 2.112414 3.356245 4.733936 3.099429 4.567330 5.686613 6.766279 6.108635 8.025479 7.475274 8.320830 3.597644 2.068438 4.012241 3.930184 2.765395 0.000000 5.765740 3.696888 3.423876 2.197280 5.007437 2.686774 5.813135 5.656092 6.405634 4.775243 3.415303 5.889250 5.505285 2.149338 3.827854 1.079357 3.376873 2.137017 2.616662 6.254276 6.013225 2.595926 3.365612 2.809956 4.133088 3.686392 4.253763 6.757981 6.276078 6.510665 5.159710 5.709560 4.909022 0.000000 10.742189 3.231418 2.482371 4.326153 0.971831 6.480749 2.571502 2.038995 4.210480 1.951957 2.716174 2.487366 3.209242 3.123427 3.878617 4.398862 4.976064 5.181719 3.028021 3.834981 3.275145 7.228257 8.006810 7.569912 9.010334 8.616619 9.274504 2.635610 3.542873 3.449352 3.508003 4.077732 4.219743 5.021721 0.000000 8.363337 6.060195 6.118985 5.927348 5.842135 2.559016 4.799543 5.556488 5.130478 4.683587 3.435397 4.861199 5.262062 3.878720 2.158745 3.380971 1.082852 2.141112 5.395510 4.517600 5.677421 3.892018 4.894306 4.543466 6.196460 5.921697 6.616702 5.939993 4.479487 6.215494 5.619055 4.750600 2.446281 4.267092 5.902416 0.000000 11.941476 6.902909 6.362387 7.507841 4.964467 6.181440 2.137321 3.234564 2.146307 4.081628 4.094501 2.883212 5.089668 5.240595 3.475120 5.725969 4.187100 5.281038 6.389366 1.079147 3.151660 7.498061 8.227692 8.287449 9.585552 9.633448 10.206197 3.574259 2.553939 5.430463 6.009980 4.937699 2.861199 6.715082 4.664281 4.241434 0.000000 11.488321 6.485262 4.762311 6.510790 4.702002 6.917073 3.137221 2.102347 2.152071 4.960502 4.949486 4.476591 6.471793 5.237673 5.315995 5.772119 5.868939 6.066183 5.614912 3.136972 1.078984 7.803351 8.068957 8.719094 9.198103 9.768016 9.975278 4.824194 5.196459 6.776706 6.996301 6.977360 5.546253 6.286984 3.778328 6.443151 4.164666 0.000000 4.887709 7.476948 6.751557 5.868437 8.240483 2.579649 7.840796 7.762180 7.397884 7.771467 6.270700 8.377060 8.678913 5.488471 5.905179 4.160039 4.733228 3.669628 6.303890 7.617675 7.474269 2.138930 1.082765 3.394078 2.160957 3.876022 3.393694 9.398532 8.514514 9.709071 8.593344 8.608214 6.763405 3.813677 8.005476 4.859029 7.861447 7.571161 0.000000 4.880365 5.350525 6.011716 4.391399 6.928125 2.666224 7.601100 7.874370 8.327916 6.260067 4.875171 7.350336 6.417877 4.111508 4.692586 3.064934 3.825031 2.884196 4.841258 7.886199 8.280124 2.149323 3.398421 1.083013 3.877917 2.153618 3.391072 8.285166 7.348978 7.497952 5.996630 6.176570 5.559074 2.918722 7.223261 4.225694 7.982154 8.761019 4.280149 0.000000 2.862621 8.566864 7.994669 6.638375 9.896859 4.528012 10.014942 9.811110 9.722718 9.591679 8.107230 10.435462 10.353932 7.056556 7.955115 5.722146 6.828298 5.581902 7.492617 9.952155 9.621933 3.391825 2.154988 3.877122 1.082197 3.402180 2.148975 11.411446 10.647775 11.401930 10.045665 10.345703 8.899453 4.987148 9.733441 7.039270 10.257997 9.606686 2.501715 4.960095 0.000000 2.861053 6.770956 7.363828 5.359144 8.816184 4.570236 9.814066 9.885890 10.436703 8.396406 7.066772 9.614690 8.529376 6.030869 7.087181 4.967950 6.221090 5.087881 6.293573 10.146755 10.248240 3.392361 3.875637 2.152971 3.401689 1.082226 2.150078 10.496752 9.725447 9.570571 7.919406 8.413029 8.008409 4.326387 9.084172 6.608135 10.338901 10.558361 4.958239 2.490224 4.290407 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362075 0.0868332 0.0789888 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= 1.36D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.92D-07 NBFU= 689 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 704 704 705 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79221352202 -1769.79221352 1 1.763828891483e+03 -9.470960232792e+03 3.281842538223e+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. PT920.200S Thu Aug 26 12:24:42 2021 GINC-DEPAZ07 PAULAPLA 26-Aug-2021 0 Wavefunction mefentrifluconazole CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7922135 RMSD=4.392e-09 Dipole=0.0507379,0.9706607,-1.623129 Quadrupole=-1.8270598,-6.1544392,7.981499,3.6151546,-10.0157812,-3.5562446 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0583338002 -3.6002288018 0.5564201509 0 2.5489237295 -2.1580908114 0.0759059309 0 2.1858246243 -1.0093246774 1.908403938 0 0.6739485262 -2.3316885606 1.123961123 0 3.957919929 0.1029689298 0.2579737447 0 -2.4016227946 0.8053922605 -0.8913735157 0 3.2908527949 3.0084085468 0.0778395783 0 3.3421139909 2.6290152026 1.3818949016 0 2.2092852969 4.5718172097 1.1756185822 0 3.3393463242 0.6887664489 -0.8720152185 0 1.7969789248 0.6222691697 -0.8201817032 0 3.8468230276 2.1572866889 -0.9656571095 0 3.856778875 -0.0853060441 -2.0902558208 0 1.037664137 -0.3111892926 -0.082407846 0 1.0755409211 1.5306703669 -1.6089407384 0 -0.3611494027 -0.2621349187 -0.1002512803 0 -0.3091121648 1.5717879108 -1.6501695334 0 -1.0333319923 0.6761693765 -0.8734494209 0 1.6324387133 -1.4389275042 0.7529024636 0 2.6051446621 4.1660317695 -0.0182786951 0 2.6797499297 3.597101741 1.9963116905 0 -3.2077578563 -0.2644597517 -0.536335851 0 -4.1659668927 -0.0530761422 0.4484192617 0 -3.1191446838 -1.4888313432 -1.19584961 0 -5.0487958505 -1.0772078436 0.7837525037 0 -3.9933165187 -2.5167499019 -0.8569062925 0 -4.9522438976 -2.3018582596 0.1304055982 0 4.9316388329 2.1194519673 -0.8530713556 0 3.6185315586 2.6243760411 -1.9230011128 0 4.9439587537 0.005453671 -2.1528183466 0 3.606239101 -1.1390908926 -1.9717245065 0 3.4060316004 0.2849496788 -3.0136730092 0 1.6101677203 2.2365729133 -2.2304431554 0 -0.9279098322 -0.9701332326 0.4850114851 0 3.7869660593 0.6708904649 1.0278410683 0 -0.8352629065 2.2902046435 -2.2662952177 0 2.4256329546 4.6658850741 -0.957683277 0 2.5374303671 3.5967863186 3.0658688339 0 -4.2144662664 0.9099845482 0.9409052941 0 -2.3698136187 -1.6353801698 -1.9639268167 0 -5.800289575 -0.9272162112 1.5478929777 0 -3.9362062087 -3.4741001309 -1.3583356407 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/CONF6 #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 CONF63 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 2655.5460807773 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 -0.0494912140 0.000000 8.740454 0.000000 8.746816 2.193069 0.000000 6.874222 2.155015 2.156332 0.000000 10.683075 2.670358 2.664852 4.178751 0.000000 5.905687 5.850280 5.672444 4.833424 6.500629 0.000000 11.459076 5.219500 4.551289 6.038145 2.986471 6.180367 0.000000 11.307224 5.025051 3.853795 5.638636 2.832548 6.440797 1.359091 0.000000 11.641274 6.827619 5.629091 7.072363 4.885734 6.302292 2.195257 2.258391 0.000000 10.428437 3.102889 3.456133 4.495711 1.415156 5.742186 2.507053 2.974001 4.532982 0.000000 9.023883 3.016421 3.202886 3.710358 2.470174 4.203196 2.954956 3.356131 4.444339 1.544670 0.000000 11.557588 4.625136 4.587654 5.880862 2.393708 6.393451 1.456845 2.447092 3.618915 1.556552 2.565015 0.000000 10.847536 3.270960 4.431160 5.050528 2.357935 6.434147 3.819945 4.437144 5.921906 1.533308 2.521215 2.508793 0.000000 7.847233 2.391655 2.401874 2.381183 2.969054 3.705385 4.015254 4.012415 5.176783 2.630804 1.411458 3.842509 3.468412 0.000000 9.050253 4.314687 4.478395 4.748457 3.719114 3.623755 3.152229 3.910091 4.276415 2.525208 1.402785 2.913154 3.252434 2.392527 0.000000 6.635661 3.477672 3.328673 2.617857 4.349251 2.434958 4.905639 4.926425 5.621572 3.897884 2.440899 4.930473 4.667152 1.399787 2.748522 0.000000 8.041912 5.005967 5.054730 4.888695 4.899592 2.354089 4.243777 4.862365 4.829863 3.833601 2.454809 4.252430 4.504918 2.795941 1.385877 2.401713 0.000000 6.751500 4.665497 4.576305 3.993954 5.149881 1.374496 5.004285 5.295726 5.467112 4.372697 2.831325 5.100796 5.096435 2.426860 2.391331 1.389273 1.389216 0.000000 7.991108 1.347392 1.351288 1.361400 2.833772 4.900435 4.794251 4.457216 6.053139 3.175055 2.598115 4.559573 3.855325 1.524235 3.834964 2.467206 4.313790 3.771603 0.000000 11.649075 6.325074 5.538253 6.874198 4.291246 6.092940 1.348898 2.205908 1.321649 3.655037 3.722154 2.544474 4.892193 4.744114 3.437299 5.330505 4.229192 5.113606 5.740770 0.000000 11.411790 6.068551 4.633665 6.319398 4.106641 6.477092 2.097747 1.324170 1.358287 4.137727 4.190650 3.494050 5.625438 4.721468 4.454377 5.341943 5.131473 5.527599 5.291930 2.094713 0.000000 4.521864 6.090982 5.968443 4.700815 7.218924 1.385817 7.302111 7.413004 7.460879 6.624643 5.090604 7.471030 7.235637 4.269876 4.766510 2.879819 3.607572 2.393022 5.144804 7.327174 7.482560 0.000000 4.021817 7.046957 6.587201 5.391958 8.127617 2.375905 8.069336 8.027221 7.909633 7.656605 6.133691 8.431496 8.414889 5.237001 5.849307 3.849855 4.681836 3.477433 5.969489 7.991660 7.910980 1.390176 0.000000 4.020856 5.847416 6.165145 4.525427 7.398126 2.423016 7.933191 8.083891 8.411153 6.823409 5.363408 7.865867 7.171705 4.461575 5.184923 3.211177 4.179722 3.023538 5.135920 8.132136 8.347682 1.393519 2.420919 0.000000 2.726991 7.706796 7.321829 5.868498 9.098911 3.654826 9.313448 9.192455 9.205693 8.730473 7.233634 9.625717 9.410263 6.195322 7.073437 4.839404 5.950274 4.684506 6.691090 9.312230 9.113171 2.406785 1.393083 2.794962 0.000000 2.726851 6.618133 6.935493 5.073603 8.445593 3.683925 9.190226 9.235782 9.635933 8.002719 6.586525 9.128320 8.310058 5.547532 6.529968 4.341481 5.560465 4.353908 5.949984 9.428815 9.489460 2.406798 2.793452 1.391286 2.424475 0.000000 1.758036 7.502743 7.468865 5.713325 9.229869 4.147856 9.805628 9.730165 9.981352 8.871254 7.416613 9.925165 9.351113 6.315620 7.351720 5.029098 6.303511 5.023370 6.670097 9.948358 9.824798 2.763832 2.403411 2.404208 1.391385 1.393020 0.000000 12.469199 4.983744 4.995446 6.469099 2.499751 7.450164 2.085430 2.789501 4.188184 2.140704 3.474008 1.091298 2.747163 4.654565 3.973348 5.852547 5.329238 6.137129 5.111354 3.209041 3.920897 8.487234 9.443526 8.829061 10.606927 10.057296 10.872274 0.000000 11.770087 5.292606 5.471389 6.520516 3.351019 6.373007 2.063545 3.316439 3.921727 2.220158 2.922789 1.089402 2.725273 4.320440 2.785970 5.243303 4.075385 5.151398 5.255041 2.651721 4.145904 7.540984 8.566843 7.927390 9.805652 9.247052 10.096656 1.767470 0.000000 11.890810 3.922286 5.013044 5.867922 2.606473 7.495913 4.089784 4.684355 6.277628 2.163829 3.472731 2.691365 1.092754 4.432381 4.193655 5.694630 5.504617 6.149362 4.636336 5.228453 5.936485 8.314827 9.474208 8.256047 10.471425 9.376342 10.414971 2.481629 2.944202 0.000000 10.288473 2.519736 4.133983 4.427628 2.576421 6.406448 4.637018 5.051252 6.668712 2.149803 2.775223 3.454874 1.089625 3.294316 3.696440 4.473437 4.773074 5.101666 3.377778 5.741295 6.247817 7.018253 8.212412 6.779018 9.083288 7.803461 8.889241 3.691364 3.763802 1.769822 0.000000 10.835792 4.030953 5.233631 5.606344 3.322856 6.205148 4.121643 4.981942 6.112250 2.180416 2.741211 2.809682 1.092228 3.815346 2.992704 4.793640 4.161417 4.943841 4.506049 4.967555 6.049610 7.083873 8.332797 7.002050 9.368032 8.200702 9.297181 3.218862 2.589911 1.784491 1.775847 0.000000 10.031988 5.051097 5.291246 5.744349 4.031926 4.464958 2.957804 4.025250 4.172956 2.689069 2.151677 2.570719 3.233889 3.381258 1.081845 3.829798 2.112414 3.356245 4.733936 3.099429 4.567330 5.686613 6.766279 6.108635 8.025479 7.475274 8.320830 3.597644 2.068438 4.012241 3.930184 2.765395 0.000000 5.765740 3.696888 3.423876 2.197280 5.007437 2.686774 5.813135 5.656092 6.405634 4.775243 3.415303 5.889250 5.505285 2.149338 3.827854 1.079357 3.376873 2.137017 2.616662 6.254276 6.013225 2.595926 3.365612 2.809956 4.133088 3.686392 4.253763 6.757981 6.276078 6.510665 5.159710 5.709560 4.909022 0.000000 10.742189 3.231418 2.482371 4.326153 0.971831 6.480749 2.571502 2.038995 4.210480 1.951957 2.716174 2.487366 3.209242 3.123427 3.878617 4.398862 4.976064 5.181719 3.028021 3.834981 3.275145 7.228257 8.006810 7.569912 9.010334 8.616619 9.274504 2.635610 3.542873 3.449352 3.508003 4.077732 4.219743 5.021721 0.000000 8.363337 6.060195 6.118985 5.927348 5.842135 2.559016 4.799543 5.556488 5.130478 4.683587 3.435397 4.861199 5.262062 3.878720 2.158745 3.380971 1.082852 2.141112 5.395510 4.517600 5.677421 3.892018 4.894306 4.543466 6.196460 5.921697 6.616702 5.939993 4.479487 6.215494 5.619055 4.750600 2.446281 4.267092 5.902416 0.000000 11.941476 6.902909 6.362387 7.507841 4.964467 6.181440 2.137321 3.234564 2.146307 4.081628 4.094501 2.883212 5.089668 5.240595 3.475120 5.725969 4.187100 5.281038 6.389366 1.079147 3.151660 7.498061 8.227692 8.287449 9.585552 9.633448 10.206197 3.574259 2.553939 5.430463 6.009980 4.937699 2.861199 6.715082 4.664281 4.241434 0.000000 11.488321 6.485262 4.762311 6.510790 4.702002 6.917073 3.137221 2.102347 2.152071 4.960502 4.949486 4.476591 6.471793 5.237673 5.315995 5.772119 5.868939 6.066183 5.614912 3.136972 1.078984 7.803351 8.068957 8.719094 9.198103 9.768016 9.975278 4.824194 5.196459 6.776706 6.996301 6.977360 5.546253 6.286984 3.778328 6.443151 4.164666 0.000000 4.887709 7.476948 6.751557 5.868437 8.240483 2.579649 7.840796 7.762180 7.397884 7.771467 6.270700 8.377060 8.678913 5.488471 5.905179 4.160039 4.733228 3.669628 6.303890 7.617675 7.474269 2.138930 1.082765 3.394078 2.160957 3.876022 3.393694 9.398532 8.514514 9.709071 8.593344 8.608214 6.763405 3.813677 8.005476 4.859029 7.861447 7.571161 0.000000 4.880365 5.350525 6.011716 4.391399 6.928125 2.666224 7.601100 7.874370 8.327916 6.260067 4.875171 7.350336 6.417877 4.111508 4.692586 3.064934 3.825031 2.884196 4.841258 7.886199 8.280124 2.149323 3.398421 1.083013 3.877917 2.153618 3.391072 8.285166 7.348978 7.497952 5.996630 6.176570 5.559074 2.918722 7.223261 4.225694 7.982154 8.761019 4.280149 0.000000 2.862621 8.566864 7.994669 6.638375 9.896859 4.528012 10.014942 9.811110 9.722718 9.591679 8.107230 10.435462 10.353932 7.056556 7.955115 5.722146 6.828298 5.581902 7.492617 9.952155 9.621933 3.391825 2.154988 3.877122 1.082197 3.402180 2.148975 11.411446 10.647775 11.401930 10.045665 10.345703 8.899453 4.987148 9.733441 7.039270 10.257997 9.606686 2.501715 4.960095 0.000000 2.861053 6.770956 7.363828 5.359144 8.816184 4.570236 9.814066 9.885890 10.436703 8.396406 7.066772 9.614690 8.529376 6.030869 7.087181 4.967950 6.221090 5.087881 6.293573 10.146755 10.248240 3.392361 3.875637 2.152971 3.401689 1.082226 2.150078 10.496752 9.725447 9.570571 7.919406 8.413029 8.008409 4.326387 9.084172 6.608135 10.338901 10.558361 4.958239 2.490224 4.290407 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362075 0.0868332 0.0789888 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= 1.36D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.92D-07 NBFU= 689 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 707 704 704 705 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79221352203 -1769.79221352197 0.000000000055 -1769.79221352 2 1.763828891439e+03 -9.470960233007e+03 3.281842538482e+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 4.5105 274.88 0.0416 0.000 102 103 0.67307 -1769.62645472 2 Singlet-A 4.8879 253.66 0.1987 0.000 102 103 -0.10043 102 104 0.60720 102 105 -0.29100 3 Singlet-A 4.9256 251.72 0.1063 0.000 99 104 -0.11947 101 103 -0.19825 101 104 -0.10220 102 104 0.30860 102 105 0.53831 4 Singlet-A 5.1388 241.27 0.0524 0.000 101 103 0.62603 102 105 0.25252 5 Singlet-A 5.2907 234.34 0.0024 0.000 101 104 -0.32024 102 106 0.59685 6 Singlet-A 5.4613 227.02 0.0039 0.000 101 105 0.11027 101 107 -0.15844 102 107 0.65610 7 Singlet-A 5.4878 225.93 0.0094 0.000 99 104 -0.14088 99 105 -0.10262 99 106 -0.11476 100 104 -0.19688 101 105 0.58012 102 106 -0.13526 102 107 -0.13650 8 Singlet-A 5.5150 224.81 0.0061 0.000 98 103 -0.25002 99 103 -0.24706 100 103 0.51648 100 104 -0.10599 101 104 0.20053 9 Singlet-A 5.6236 220.47 0.0003 0.000 98 103 0.18478 100 103 -0.10092 101 104 0.26485 102 106 0.13781 102 108 0.54228 102 109 0.19828 10 Singlet-A 5.6845 218.11 0.0130 0.000 98 103 0.32024 99 103 -0.23493 100 103 -0.11707 101 104 0.37562 102 106 0.13606 102 108 -0.29034 102 109 -0.19826 PT58853.500S Thu Aug 26 13:05:35 2021 GINC-DEPAZ07 PAULAPLA 26-Aug-2021 0 Electronic spectrum mefentrifluconazole CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7922135 RMSD=4.823e-10 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0583338002 -3.6002288018 0.5564201509 0 2.5489237295 -2.1580908114 0.0759059309 0 2.1858246243 -1.0093246774 1.908403938 0 0.6739485262 -2.3316885606 1.123961123 0 3.957919929 0.1029689298 0.2579737447 0 -2.4016227946 0.8053922605 -0.8913735157 0 3.2908527949 3.0084085468 0.0778395783 0 3.3421139909 2.6290152026 1.3818949016 0 2.2092852969 4.5718172097 1.1756185822 0 3.3393463242 0.6887664489 -0.8720152185 0 1.7969789248 0.6222691697 -0.8201817032 0 3.8468230276 2.1572866889 -0.9656571095 0 3.856778875 -0.0853060441 -2.0902558208 0 1.037664137 -0.3111892926 -0.082407846 0 1.0755409211 1.5306703669 -1.6089407384 0 -0.3611494027 -0.2621349187 -0.1002512803 0 -0.3091121648 1.5717879108 -1.6501695334 0 -1.0333319923 0.6761693765 -0.8734494209 0 1.6324387133 -1.4389275042 0.7529024636 0 2.6051446621 4.1660317695 -0.0182786951 0 2.6797499297 3.597101741 1.9963116905 0 -3.2077578563 -0.2644597517 -0.536335851 0 -4.1659668927 -0.0530761422 0.4484192617 0 -3.1191446838 -1.4888313432 -1.19584961 0 -5.0487958505 -1.0772078436 0.7837525037 0 -3.9933165187 -2.5167499019 -0.8569062925 0 -4.9522438976 -2.3018582596 0.1304055982 0 4.9316388329 2.1194519673 -0.8530713556 0 3.6185315586 2.6243760411 -1.9230011128 0 4.9439587537 0.005453671 -2.1528183466 0 3.606239101 -1.1390908926 -1.9717245065 0 3.4060316004 0.2849496788 -3.0136730092 0 1.6101677203 2.2365729133 -2.2304431554 0 -0.9279098322 -0.9701332326 0.4850114851 0 3.7869660593 0.6708904649 1.0278410683 0 -0.8352629065 2.2902046435 -2.2662952177 0 2.4256329546 4.6658850741 -0.957683277 0 2.5374303671 3.5967863186 3.0658688339 0 -4.2144662664 0.9099845482 0.9409052941 0 -2.3698136187 -1.6353801698 -1.9639268167 0 -5.800289575 -0.9272162112 1.5478929777 0 -3.9362062087 -3.4741001309 -1.3583356407 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/CONF6 #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 CONF63 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 2655.5460807773 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 -0.0494912140 0.000000 8.740454 0.000000 8.746816 2.193069 0.000000 6.874222 2.155015 2.156332 0.000000 10.683075 2.670358 2.664852 4.178751 0.000000 5.905687 5.850280 5.672444 4.833424 6.500629 0.000000 11.459076 5.219500 4.551289 6.038145 2.986471 6.180367 0.000000 11.307224 5.025051 3.853795 5.638636 2.832548 6.440797 1.359091 0.000000 11.641274 6.827619 5.629091 7.072363 4.885734 6.302292 2.195257 2.258391 0.000000 10.428437 3.102889 3.456133 4.495711 1.415156 5.742186 2.507053 2.974001 4.532982 0.000000 9.023883 3.016421 3.202886 3.710358 2.470174 4.203196 2.954956 3.356131 4.444339 1.544670 0.000000 11.557588 4.625136 4.587654 5.880862 2.393708 6.393451 1.456845 2.447092 3.618915 1.556552 2.565015 0.000000 10.847536 3.270960 4.431160 5.050528 2.357935 6.434147 3.819945 4.437144 5.921906 1.533308 2.521215 2.508793 0.000000 7.847233 2.391655 2.401874 2.381183 2.969054 3.705385 4.015254 4.012415 5.176783 2.630804 1.411458 3.842509 3.468412 0.000000 9.050253 4.314687 4.478395 4.748457 3.719114 3.623755 3.152229 3.910091 4.276415 2.525208 1.402785 2.913154 3.252434 2.392527 0.000000 6.635661 3.477672 3.328673 2.617857 4.349251 2.434958 4.905639 4.926425 5.621572 3.897884 2.440899 4.930473 4.667152 1.399787 2.748522 0.000000 8.041912 5.005967 5.054730 4.888695 4.899592 2.354089 4.243777 4.862365 4.829863 3.833601 2.454809 4.252430 4.504918 2.795941 1.385877 2.401713 0.000000 6.751500 4.665497 4.576305 3.993954 5.149881 1.374496 5.004285 5.295726 5.467112 4.372697 2.831325 5.100796 5.096435 2.426860 2.391331 1.389273 1.389216 0.000000 7.991108 1.347392 1.351288 1.361400 2.833772 4.900435 4.794251 4.457216 6.053139 3.175055 2.598115 4.559573 3.855325 1.524235 3.834964 2.467206 4.313790 3.771603 0.000000 11.649075 6.325074 5.538253 6.874198 4.291246 6.092940 1.348898 2.205908 1.321649 3.655037 3.722154 2.544474 4.892193 4.744114 3.437299 5.330505 4.229192 5.113606 5.740770 0.000000 11.411790 6.068551 4.633665 6.319398 4.106641 6.477092 2.097747 1.324170 1.358287 4.137727 4.190650 3.494050 5.625438 4.721468 4.454377 5.341943 5.131473 5.527599 5.291930 2.094713 0.000000 4.521864 6.090982 5.968443 4.700815 7.218924 1.385817 7.302111 7.413004 7.460879 6.624643 5.090604 7.471030 7.235637 4.269876 4.766510 2.879819 3.607572 2.393022 5.144804 7.327174 7.482560 0.000000 4.021817 7.046957 6.587201 5.391958 8.127617 2.375905 8.069336 8.027221 7.909633 7.656605 6.133691 8.431496 8.414889 5.237001 5.849307 3.849855 4.681836 3.477433 5.969489 7.991660 7.910980 1.390176 0.000000 4.020856 5.847416 6.165145 4.525427 7.398126 2.423016 7.933191 8.083891 8.411153 6.823409 5.363408 7.865867 7.171705 4.461575 5.184923 3.211177 4.179722 3.023538 5.135920 8.132136 8.347682 1.393519 2.420919 0.000000 2.726991 7.706796 7.321829 5.868498 9.098911 3.654826 9.313448 9.192455 9.205693 8.730473 7.233634 9.625717 9.410263 6.195322 7.073437 4.839404 5.950274 4.684506 6.691090 9.312230 9.113171 2.406785 1.393083 2.794962 0.000000 2.726851 6.618133 6.935493 5.073603 8.445593 3.683925 9.190226 9.235782 9.635933 8.002719 6.586525 9.128320 8.310058 5.547532 6.529968 4.341481 5.560465 4.353908 5.949984 9.428815 9.489460 2.406798 2.793452 1.391286 2.424475 0.000000 1.758036 7.502743 7.468865 5.713325 9.229869 4.147856 9.805628 9.730165 9.981352 8.871254 7.416613 9.925165 9.351113 6.315620 7.351720 5.029098 6.303511 5.023370 6.670097 9.948358 9.824798 2.763832 2.403411 2.404208 1.391385 1.393020 0.000000 12.469199 4.983744 4.995446 6.469099 2.499751 7.450164 2.085430 2.789501 4.188184 2.140704 3.474008 1.091298 2.747163 4.654565 3.973348 5.852547 5.329238 6.137129 5.111354 3.209041 3.920897 8.487234 9.443526 8.829061 10.606927 10.057296 10.872274 0.000000 11.770087 5.292606 5.471389 6.520516 3.351019 6.373007 2.063545 3.316439 3.921727 2.220158 2.922789 1.089402 2.725273 4.320440 2.785970 5.243303 4.075385 5.151398 5.255041 2.651721 4.145904 7.540984 8.566843 7.927390 9.805652 9.247052 10.096656 1.767470 0.000000 11.890810 3.922286 5.013044 5.867922 2.606473 7.495913 4.089784 4.684355 6.277628 2.163829 3.472731 2.691365 1.092754 4.432381 4.193655 5.694630 5.504617 6.149362 4.636336 5.228453 5.936485 8.314827 9.474208 8.256047 10.471425 9.376342 10.414971 2.481629 2.944202 0.000000 10.288473 2.519736 4.133983 4.427628 2.576421 6.406448 4.637018 5.051252 6.668712 2.149803 2.775223 3.454874 1.089625 3.294316 3.696440 4.473437 4.773074 5.101666 3.377778 5.741295 6.247817 7.018253 8.212412 6.779018 9.083288 7.803461 8.889241 3.691364 3.763802 1.769822 0.000000 10.835792 4.030953 5.233631 5.606344 3.322856 6.205148 4.121643 4.981942 6.112250 2.180416 2.741211 2.809682 1.092228 3.815346 2.992704 4.793640 4.161417 4.943841 4.506049 4.967555 6.049610 7.083873 8.332797 7.002050 9.368032 8.200702 9.297181 3.218862 2.589911 1.784491 1.775847 0.000000 10.031988 5.051097 5.291246 5.744349 4.031926 4.464958 2.957804 4.025250 4.172956 2.689069 2.151677 2.570719 3.233889 3.381258 1.081845 3.829798 2.112414 3.356245 4.733936 3.099429 4.567330 5.686613 6.766279 6.108635 8.025479 7.475274 8.320830 3.597644 2.068438 4.012241 3.930184 2.765395 0.000000 5.765740 3.696888 3.423876 2.197280 5.007437 2.686774 5.813135 5.656092 6.405634 4.775243 3.415303 5.889250 5.505285 2.149338 3.827854 1.079357 3.376873 2.137017 2.616662 6.254276 6.013225 2.595926 3.365612 2.809956 4.133088 3.686392 4.253763 6.757981 6.276078 6.510665 5.159710 5.709560 4.909022 0.000000 10.742189 3.231418 2.482371 4.326153 0.971831 6.480749 2.571502 2.038995 4.210480 1.951957 2.716174 2.487366 3.209242 3.123427 3.878617 4.398862 4.976064 5.181719 3.028021 3.834981 3.275145 7.228257 8.006810 7.569912 9.010334 8.616619 9.274504 2.635610 3.542873 3.449352 3.508003 4.077732 4.219743 5.021721 0.000000 8.363337 6.060195 6.118985 5.927348 5.842135 2.559016 4.799543 5.556488 5.130478 4.683587 3.435397 4.861199 5.262062 3.878720 2.158745 3.380971 1.082852 2.141112 5.395510 4.517600 5.677421 3.892018 4.894306 4.543466 6.196460 5.921697 6.616702 5.939993 4.479487 6.215494 5.619055 4.750600 2.446281 4.267092 5.902416 0.000000 11.941476 6.902909 6.362387 7.507841 4.964467 6.181440 2.137321 3.234564 2.146307 4.081628 4.094501 2.883212 5.089668 5.240595 3.475120 5.725969 4.187100 5.281038 6.389366 1.079147 3.151660 7.498061 8.227692 8.287449 9.585552 9.633448 10.206197 3.574259 2.553939 5.430463 6.009980 4.937699 2.861199 6.715082 4.664281 4.241434 0.000000 11.488321 6.485262 4.762311 6.510790 4.702002 6.917073 3.137221 2.102347 2.152071 4.960502 4.949486 4.476591 6.471793 5.237673 5.315995 5.772119 5.868939 6.066183 5.614912 3.136972 1.078984 7.803351 8.068957 8.719094 9.198103 9.768016 9.975278 4.824194 5.196459 6.776706 6.996301 6.977360 5.546253 6.286984 3.778328 6.443151 4.164666 0.000000 4.887709 7.476948 6.751557 5.868437 8.240483 2.579649 7.840796 7.762180 7.397884 7.771467 6.270700 8.377060 8.678913 5.488471 5.905179 4.160039 4.733228 3.669628 6.303890 7.617675 7.474269 2.138930 1.082765 3.394078 2.160957 3.876022 3.393694 9.398532 8.514514 9.709071 8.593344 8.608214 6.763405 3.813677 8.005476 4.859029 7.861447 7.571161 0.000000 4.880365 5.350525 6.011716 4.391399 6.928125 2.666224 7.601100 7.874370 8.327916 6.260067 4.875171 7.350336 6.417877 4.111508 4.692586 3.064934 3.825031 2.884196 4.841258 7.886199 8.280124 2.149323 3.398421 1.083013 3.877917 2.153618 3.391072 8.285166 7.348978 7.497952 5.996630 6.176570 5.559074 2.918722 7.223261 4.225694 7.982154 8.761019 4.280149 0.000000 2.862621 8.566864 7.994669 6.638375 9.896859 4.528012 10.014942 9.811110 9.722718 9.591679 8.107230 10.435462 10.353932 7.056556 7.955115 5.722146 6.828298 5.581902 7.492617 9.952155 9.621933 3.391825 2.154988 3.877122 1.082197 3.402180 2.148975 11.411446 10.647775 11.401930 10.045665 10.345703 8.899453 4.987148 9.733441 7.039270 10.257997 9.606686 2.501715 4.960095 0.000000 2.861053 6.770956 7.363828 5.359144 8.816184 4.570236 9.814066 9.885890 10.436703 8.396406 7.066772 9.614690 8.529376 6.030869 7.087181 4.967950 6.221090 5.087881 6.293573 10.146755 10.248240 3.392361 3.875637 2.152971 3.401689 1.082226 2.150078 10.496752 9.725447 9.570571 7.919406 8.413029 8.008409 4.326387 9.084172 6.608135 10.338901 10.558361 4.958239 2.490224 4.290407 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362075 0.0868332 0.0789888 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= 1.00D-06 NBF= 1196 NBsUse= 1191 1.00D-06 EigRej= 7.95D-07 NBFU= 1191 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= 1325 1324 1324 1325 1325 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79669673342 -1769.88656956386 -0.089872830441 -1769.88629747414 0.000272089713 -1769.88731032684 -0.001012852695 -1769.88735934772 -0.000049020880 -1769.88737423291 -0.000014885190 -1769.88737657994 -0.000002347027 -1769.88737667344 -0.000000093500 -1769.88737670105 -0.000000027614 -1769.88737670178 -0.000000000731 -1769.88737670154 0.000000000236 -1769.88737670175 -0.000000000208 -1769.88737670 12 1.763358065736e+03 -9.471165728633e+03 3.282423696632e+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. PT53789.700S Thu Aug 26 13:42:57 2021 GINC-DEPAZ07 PAULAPLA 26-Aug-2021 0 Single Point mefentrifluconazole CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8873767 RMSD=5.278e-09 Dipole=0.0798971,0.9433998,-1.5725585 Quadrupole=-1.7070765,-6.0726305,7.779707,3.1282532,-9.5274256,-3.4849262 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0583338002 -3.6002288018 0.5564201509 0 2.5489237295 -2.1580908114 0.0759059309 0 2.1858246243 -1.0093246774 1.908403938 0 0.6739485262 -2.3316885606 1.123961123 0 3.957919929 0.1029689298 0.2579737447 0 -2.4016227946 0.8053922605 -0.8913735157 0 3.2908527949 3.0084085468 0.0778395783 0 3.3421139909 2.6290152026 1.3818949016 0 2.2092852969 4.5718172097 1.1756185822 0 3.3393463242 0.6887664489 -0.8720152185 0 1.7969789248 0.6222691697 -0.8201817032 0 3.8468230276 2.1572866889 -0.9656571095 0 3.856778875 -0.0853060441 -2.0902558208 0 1.037664137 -0.3111892926 -0.082407846 0 1.0755409211 1.5306703669 -1.6089407384 0 -0.3611494027 -0.2621349187 -0.1002512803 0 -0.3091121648 1.5717879108 -1.6501695334 0 -1.0333319923 0.6761693765 -0.8734494209 0 1.6324387133 -1.4389275042 0.7529024636 0 2.6051446621 4.1660317695 -0.0182786951 0 2.6797499297 3.597101741 1.9963116905 0 -3.2077578563 -0.2644597517 -0.536335851 0 -4.1659668927 -0.0530761422 0.4484192617 0 -3.1191446838 -1.4888313432 -1.19584961 0 -5.0487958505 -1.0772078436 0.7837525037 0 -3.9933165187 -2.5167499019 -0.8569062925 0 -4.9522438976 -2.3018582596 0.1304055982 0 4.9316388329 2.1194519673 -0.8530713556 0 3.6185315586 2.6243760411 -1.9230011128 0 4.9439587537 0.005453671 -2.1528183466 0 3.606239101 -1.1390908926 -1.9717245065 0 3.4060316004 0.2849496788 -3.0136730092 0 1.6101677203 2.2365729133 -2.2304431554 0 -0.9279098322 -0.9701332326 0.4850114851 0 3.7869660593 0.6708904649 1.0278410683 0 -0.8352629065 2.2902046435 -2.2662952177 0 2.4256329546 4.6658850741 -0.957683277 0 2.5374303671 3.5967863186 3.0658688339 0 -4.2144662664 0.9099845482 0.9409052941 0 -2.3698136187 -1.6353801698 -1.9639268167 0 -5.800289575 -0.9272162112 1.5478929777 0 -3.9362062087 -3.4741001309 -1.3583356407