Gaussian 16 GINC-BELVIS1 PAULAPLA Optimization mefentrifluconazole CONF52 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-2615049/Gau-32486.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615049/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF52/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 CONF52 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 1.7282 1.3424 1.3293 1.3366 1.3923 0.9695 1.3624 1.3661 1.3384 1.4431 1.3377 1.3114 1.3104 1.347 1.5382 1.5542 1.5259 1.4051 1.395 1.0912 1.0884 1.0908 1.089 1.0892 1.3924 1.5162 1.3814 1.0828 1.3832 1.0805 1.38 1.0819 1.0788 1.0783 1.3894 1.3882 1.3863 1.0826 1.3837 1.0819 1.3843 1.0811 1.3864 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 26 109.3135 118.1195 119.7837 109.2139 129.9017 103.1297 102.7812 114.3385 108.1234 106.5136 107.8558 110.5424 109.3752 127.1234 115.9759 116.8221 110.9539 109.2856 107.7202 108.5049 112.7266 107.5531 110.3958 109.6564 112.2239 107.9726 108.5114 107.9564 119.6096 124.8614 115.4597 123.417 119.2684 117.2941 121.3997 120.5271 118.0723 118.4728 121.0417 120.4728 120.7704 119.4256 119.7586 105.8455 105.4178 110.5435 109.1462 112.1804 113.2364 110.4025 123.3051 126.2912 114.4642 121.8879 123.6478 123.0736 116.6681 120.2344 119.5813 121.7887 118.6293 119.9978 119.6996 120.3026 120.0751 119.4494 120.4747 119.7605 119.9866 120.2512 119.8915 119.7591 120.3494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -76.0577 44.0844 161.5442 64.935 -117.5196 25.1539 -156.6232 -169.9098 -0.7474 58.6539 -60.9541 -177.5209 -107.964 132.428 15.8612 0.9927 -179.3886 168.7108 -11.6705 0.285 -179.5784 -0.7588 179.6366 0.2885 -179.8509 -4.9402 171.7123 -125.2315 51.4209 115.2355 -68.1121 -72.2918 47.782 166.7939 51.8347 171.9085 -69.0796 172.1048 -67.8214 51.1905 -60.25 58.591 178.5634 174.9898 -66.1692 53.8032 56.3773 175.2183 -64.8092 169.437 -13.733 -7.1908 169.6393 -170.6246 7.6801 6.3848 -175.3105 2.2942 -178.0543 -174.8252 4.8263 -164.9046 -47.0213 77.0692 12.043 129.9264 -105.9831 -0.3592 178.3508 -178.6951 0.0149 -178.5 3.9628 1.8403 -175.697 177.5359 -4.8936 -1.1818 176.3888 178.3775 -1.3073 0.2156 -179.4692 -178.2039 1.6801 0.0725 179.9565 -0.1856 -179.8473 179.5092 -0.1525 -0.3896 -179.9212 179.7271 0.1955 179.9103 -0.1324 -0.4315 179.5258 -179.6218 0.4208 -0.0915 179.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2749.4258217407 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= 1.34D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 8.89D-07 NBFU= 688 Berny optimization. local minimum Step number 46 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00314 0.00418 0.00728 0.00897 0.01036 0.01478 0.01706 0.01809 0.01980 0.02053 0.02215 0.02240 0.02255 0.02268 0.02273 0.02278 0.02282 0.02287 0.02291 0.02305 0.02309 0.02364 0.02498 0.02573 0.02630 0.03108 0.03958 0.04617 0.05153 0.05475 0.05566 0.05879 0.06203 0.06274 0.06764 0.07974 0.08299 0.09353 0.10932 0.12181 0.13253 0.13583 0.14903 0.15593 0.15796 0.15919 0.15981 0.15987 0.16005 0.16016 0.16034 0.16077 0.16173 0.16432 0.17316 0.19780 0.20367 0.21808 0.22514 0.22802 0.22975 0.23570 0.23704 0.23939 0.24288 0.24633 0.25092 0.25338 0.26224 0.27074 0.27943 0.28486 0.28612 0.30691 0.31682 0.33009 0.34472 0.34716 0.34888 0.34910 0.35023 0.35246 0.35539 0.35749 0.35768 0.35823 0.35861 0.35866 0.36060 0.36228 0.36294 0.37267 0.38485 0.41436 0.42232 0.43149 0.43514 0.44339 0.45287 0.46635 0.47135 0.47787 0.48117 0.48370 0.48545 0.49664 0.49929 0.50807 0.52918 0.53384 0.53870 0.55767 0.56803 0.57709 0.59054 0.61384 0.62047 0.68685 0.92334 -1.01936253e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32671 2.56928 2.54154 2.56003 2.66897 1.83594 2.60634 2.61747 2.57172 2.75321 2.55059 2.50088 2.49848 2.57109 2.92166 2.95476 2.89293 2.66435 2.65295 2.06118 2.05804 2.06441 2.06091 2.06294 2.64697 2.87841 2.61762 2.04673 2.61609 2.04166 2.62521 2.04667 2.03828 2.03893 2.63650 2.63332 2.63341 2.04545 2.62792 2.04632 2.62722 2.04544 2.63237 2.04534 1.89856 2.05632 2.09623 1.90334 2.26321 1.79616 1.79496 1.98403 1.87296 1.84888 1.90380 1.93964 1.91225 2.20993 2.03353 2.03810 1.94614 1.90542 1.87493 1.87230 1.96676 1.89735 1.91467 1.89753 1.95036 1.89130 1.90941 1.89957 2.09446 2.17467 2.01370 2.14810 2.07969 2.05508 2.11005 2.10702 2.06610 2.07038 2.11702 2.09502 2.07285 2.11494 2.09449 1.84623 1.83705 1.93469 1.89563 1.96265 1.97877 1.92966 2.14647 2.20705 2.00052 2.12563 2.15704 2.14812 2.02937 2.10505 2.08567 2.11844 2.07907 2.09140 2.07947 2.11232 2.08907 2.09032 2.10378 2.08533 2.10171 2.09613 2.08793 2.08547 2.10979 -1.22943 0.87719 2.91895 2.07415 -1.11328 -0.39713 2.78280 -2.95981 -0.01369 0.97440 -1.09126 3.13739 -1.92634 2.29118 0.23664 0.01694 -3.12408 2.93845 -0.20257 0.00650 -3.13240 -0.01206 3.12893 0.00326 -3.14108 -0.15557 2.92247 -2.24477 0.83327 1.92829 -1.27686 -1.28671 0.79870 2.88631 0.86993 2.95534 -1.24024 2.99671 -1.20106 0.88655 -1.05527 1.01012 3.10708 3.06505 -1.15275 0.94421 0.95989 3.02529 -1.16094 2.94536 -0.22637 -0.13254 2.97892 -2.97066 0.14337 0.11381 -3.05535 0.03917 -3.09696 -3.07498 0.07209 -2.87539 -0.81274 1.34618 0.23732 2.29997 -1.82429 0.00270 3.10237 -3.11170 -0.01203 -3.10455 0.08233 0.03170 -3.06461 3.08548 -0.10251 -0.01473 3.08046 -3.11204 0.02815 -0.01038 3.12980 3.10910 -0.03135 0.00483 -3.13562 0.00713 -3.14103 -3.13309 0.00194 0.00393 3.14040 -3.13882 -0.00236 -3.13967 0.00161 0.00854 -3.13337 3.13410 -0.00717 -0.00238 3.13953 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00004 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00004 0.00003 0.00020 0.00020 -0.00024 -0.00021 0.00000 -0.00003 -0.00004 -0.00004 -0.00004 -0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 3.32670 2.56927 2.54154 2.56003 2.66898 1.83594 2.60634 2.61746 2.57172 2.75321 2.55058 2.50088 2.49849 2.57110 2.92166 2.95477 2.89292 2.66435 2.65296 2.06118 2.05805 2.06441 2.06091 2.06294 2.64698 2.87841 2.61761 2.04672 2.61609 2.04166 2.62521 2.04667 2.03828 2.03893 2.63651 2.63332 2.63341 2.04545 2.62792 2.04632 2.62723 2.04544 2.63237 2.04534 1.89855 2.05632 2.09623 1.90335 2.26320 1.79615 1.79496 1.98404 1.87296 1.84888 1.90379 1.93965 1.91225 2.20993 2.03354 2.03809 1.94615 1.90543 1.87492 1.87229 1.96676 1.89736 1.91467 1.89753 1.95036 1.89130 1.90940 1.89957 2.09446 2.17466 2.01370 2.14810 2.07968 2.05509 2.11005 2.10702 2.06610 2.07038 2.11702 2.09502 2.07284 2.11495 2.09449 1.84623 1.83705 1.93469 1.89563 1.96266 1.97876 1.92966 2.14648 2.20705 2.00052 2.12563 2.15704 2.14810 2.02939 2.10505 2.08567 2.11845 2.07906 2.09140 2.07947 2.11231 2.08907 2.09032 2.10378 2.08534 2.10170 2.09613 2.08793 2.08547 2.10979 -1.22938 0.87723 2.91898 2.07436 -1.11308 -0.39737 2.78258 -2.95980 -0.01372 0.97437 -1.09130 3.13735 -1.92634 2.29117 0.23664 0.01698 -3.12407 2.93846 -0.20259 0.00651 -3.13239 -0.01210 3.12893 0.00327 -3.14107 -0.15554 2.92246 -2.24474 0.83326 1.92832 -1.27687 -1.28671 0.79870 2.88632 0.86993 2.95534 -1.24023 2.99672 -1.20105 0.88656 -1.05528 1.01011 3.10707 3.06503 -1.15276 0.94420 0.95988 3.02528 -1.16095 2.94532 -0.22638 -0.13253 2.97896 -2.97063 0.14341 0.11379 -3.05535 0.03917 -3.09696 -3.07500 0.07206 -2.87539 -0.81274 1.34619 0.23735 2.30000 -1.82426 0.00271 3.10238 -3.11170 -0.01203 -3.10455 0.08233 0.03170 -3.06460 3.08548 -0.10252 -0.01473 3.08046 -3.11202 0.02817 -0.01040 3.12980 3.10908 -0.03137 0.00484 -3.13561 0.00714 -3.14102 -3.13308 0.00194 0.00393 3.14040 -3.13882 -0.00236 -3.13966 0.00161 0.00855 -3.13336 3.13409 -0.00718 -0.00239 3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000762 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.319837e-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 1.7604 1.3596 1.3449 1.3547 1.4124 0.9715 1.3792 1.3851 1.3609 1.4569 1.3497 1.3234 1.3221 1.3606 1.5461 1.5636 1.5309 1.4099 1.4039 1.0907 1.0891 1.0924 1.0906 1.0917 1.4007 1.5232 1.3852 1.0831 1.3844 1.0804 1.3892 1.083 1.0786 1.079 1.3952 1.3935 1.3935 1.0824 1.3906 1.0829 1.3903 1.0824 1.393 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.7794 117.8186 120.1051 109.0535 129.6721 102.9123 102.8435 113.6767 107.3128 105.9331 109.0798 111.133 109.5636 126.6196 116.513 116.7743 111.5059 109.1724 107.4258 107.2746 112.6871 108.7104 109.7023 108.7203 111.7475 108.3633 109.401 108.8372 120.0038 124.5993 115.3764 123.0772 119.1572 117.7477 120.8969 120.7236 118.3788 118.624 121.2964 120.0359 118.7656 121.1769 120.0053 105.781 105.2553 110.8495 108.6114 112.4514 113.3753 110.5613 122.9837 126.4549 114.6211 121.7896 123.589 123.0783 116.2746 120.6104 119.5002 121.3779 119.1218 119.8283 119.1449 121.0267 119.6951 119.7663 120.5375 119.4808 120.4191 120.0995 119.6293 119.4885 120.8822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -70.441 50.2593 167.2435 118.8403 -63.7861 -22.754 159.4425 -169.5844 -0.7846 55.8292 -62.5248 179.759 -110.3712 131.2748 13.5586 0.9708 -178.9964 168.3609 -11.6062 0.3726 -179.4734 -0.6912 179.2746 0.1866 -179.9706 -8.9135 167.4452 -128.6158 47.7428 110.4828 -73.1586 -73.7229 45.7621 165.3735 49.8433 169.3283 -71.0603 171.6991 -68.8159 50.7955 -60.4627 57.8755 178.0225 175.6143 -66.0476 54.0995 54.9979 173.3361 -66.5169 168.7566 -12.9699 -7.5937 170.6798 -170.2063 8.2146 6.5206 -175.0586 2.244 -177.4425 -176.1831 4.1304 -164.7477 -46.5667 77.1305 13.5975 131.7786 -104.5243 0.1546 177.7526 -178.2871 -0.6891 -177.8776 4.7171 1.816 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0527632826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.816878 1.359604 1.344925 1.354707 2.839029 4.845134 4.522914 4.141801 5.389189 3.209483 2.597475 4.480221 4.070192 1.523186 3.833599 2.472010 4.314194 3.769523 0.000000 7.181549 6.262498 5.984976 5.043624 4.231719 5.314089 1.349712 2.207493 1.322140 3.551079 3.433602 2.540691 4.811158 4.198001 3.253170 4.591793 3.781954 4.377413 5.237653 0.000000 7.634154 5.608303 5.649348 4.035639 4.066775 5.782724 2.099609 1.323406 1.360564 4.075889 4.004679 3.485742 5.577010 4.195906 4.436038 4.635399 4.887072 4.921709 4.717178 2.097361 0.000000 4.529707 5.813009 6.892621 6.357030 7.174748 1.385103 5.934745 6.242618 4.989680 6.405310 4.972709 6.598683 7.363606 4.608809 4.294012 3.413707 3.026685 2.367230 5.821094 5.168107 5.680780 0.000000 4.027378 6.040788 6.989120 6.109244 6.807134 2.444269 5.112222 5.369836 3.808737 6.095087 4.842533 6.011493 7.234475 4.636771 4.231123 3.698468 3.230394 2.830165 5.843039 4.180778 4.623029 1.395178 0.000000 4.023720 6.945006 8.135959 7.672596 8.547119 2.359911 7.266734 7.604922 6.207373 7.740707 6.291508 7.918777 8.617824 5.915631 5.516796 4.652635 4.174554 3.592046 7.089980 6.415160 6.977550 1.393495 2.422454 0.000000 2.729814 7.335018 8.309279 7.270481 7.931201 3.699032 5.888353 6.135516 4.214520 7.228060 6.090384 6.924202 8.401114 5.967114 5.420086 5.076435 4.468648 4.211517 7.136575 4.763744 5.191284 2.408997 1.393541 2.791019 0.000000 2.730150 8.092282 9.292013 8.622605 9.465257 3.643374 7.832126 8.162357 6.464182 8.660460 7.294949 8.632340 9.617997 7.005375 6.474519 5.806441 5.193478 4.756560 8.185955 6.810159 7.365026 2.409038 2.795632 1.390634 2.421012 0.000000 1.760418 8.253985 9.358908 8.438180 9.183814 4.152371 7.221178 7.510379 5.595945 8.425943 7.198620 8.183986 9.511236 7.017171 6.422499 5.971318 5.302950 4.993199 8.196995 6.086018 6.578647 2.769302 2.407137 2.404357 1.390266 1.392989 0.000000 10.394983 6.406336 5.066685 4.848853 2.503854 7.282510 2.087132 2.750825 4.243117 2.155779 3.454933 1.090728 2.800043 4.571180 3.967507 5.710693 5.249031 5.979358 5.059194 3.273827 3.928652 7.658705 7.017568 8.987189 7.874899 9.671522 9.164625 0.000000 9.290225 6.469210 5.366018 5.361112 3.350906 6.226452 2.063752 3.315429 3.924902 2.223617 2.895998 1.089070 2.736679 4.245777 2.758103 5.109488 3.972491 4.990259 5.215594 2.656077 4.147116 6.540955 5.999770 7.778848 6.851784 8.454573 8.033586 1.771403 0.000000 11.802544 6.113782 4.229774 5.135573 2.599010 7.575556 4.110779 4.705197 6.258358 2.159774 3.482798 2.712895 1.092438 4.555846 4.109280 5.821081 5.473956 6.207210 4.840915 5.218650 5.931823 8.330326 8.096578 9.602690 9.199100 10.548893 10.357324 2.546007 2.952038 0.000000 11.514794 4.804508 2.897345 4.384720 2.562423 6.611047 4.628188 5.063288 6.523019 2.145839 2.807565 3.470163 1.090586 3.530074 3.610212 4.742982 4.796797 5.282293 3.702333 5.623147 6.168481 7.587719 7.611893 8.816631 8.864416 9.917525 9.928377 3.737710 3.775534 1.770163 0.000000 10.745689 5.861070 4.306450 5.370054 3.319893 6.349130 4.126023 5.003863 6.009996 2.184882 2.758042 2.838055 1.091663 3.972005 2.872241 4.967411 4.135637 5.048213 4.718454 4.880182 6.004243 7.136119 7.086244 8.306450 8.223417 9.296209 9.248560 3.280555 2.615775 1.782538 1.774800 0.000000 8.344502 5.720928 4.992595 5.340910 4.045232 4.524642 3.205400 4.309967 4.376012 2.663055 2.150709 2.678114 3.003989 3.382207 1.083080 3.830658 2.118673 3.357109 4.726788 3.278010 4.832633 5.015112 4.866233 6.153397 5.908732 7.008562 6.891554 3.670189 2.142399 3.806461 3.679596 2.443565 0.000000 7.813271 2.240465 3.751328 3.413917 5.008554 2.574835 5.367336 5.194983 5.334219 4.787834 3.417983 5.712716 5.720822 2.162311 3.827917 1.080398 3.369377 2.122627 2.644872 5.432398 5.156870 3.606457 4.014831 4.704797 5.334279 5.868066 6.122336 6.604695 6.135487 6.697898 5.517172 5.942292 4.910359 0.000000 10.174736 4.191650 3.117408 2.341054 0.971539 6.383694 2.575519 2.063817 4.154414 1.955024 2.735431 2.473201 3.202634 3.042501 3.951023 4.300371 4.998721 5.112980 2.901709 3.790994 3.245294 6.957402 6.442987 8.348679 7.486277 9.176028 8.787143 2.587666 3.532381 3.430197 3.500992 4.079836 4.343065 4.900858 0.000000 6.487865 5.913934 6.031368 6.153671 5.845251 2.656437 4.699987 5.554899 4.777465 4.658733 3.432442 4.789186 5.203135 3.883027 2.156468 3.382832 1.083050 2.146876 5.395553 4.165669 5.538463 2.954761 3.232211 3.855520 4.272176 4.764037 4.926900 5.866460 4.379295 6.141720 5.589309 4.667561 2.452298 4.258114 5.945030 0.000000 6.928222 6.899275 6.570922 5.887483 4.890668 5.313148 2.137805 3.235826 2.146199 3.954510 3.756249 2.882386 4.982355 4.679048 3.172109 4.952061 3.596105 4.454267 5.893456 1.078610 3.153756 5.086997 4.171020 6.225662 4.665005 6.568782 5.877232 3.667740 2.561742 5.412858 5.858509 4.814129 2.935232 5.869598 4.611306 3.713467 0.000000 7.767341 5.709218 6.005600 4.109779 4.663885 6.199583 3.139361 2.102378 2.153965 4.904905 4.783404 4.467557 6.424828 4.708403 5.323802 5.047607 5.659132 5.470279 4.988812 3.139336 1.078957 6.049953 4.974835 7.297408 5.443313 7.622350 6.797393 4.821687 5.197238 6.769995 6.917091 6.934117 5.822164 5.365578 3.752344 6.342076 4.166424 0.000000 4.870303 5.437394 6.218392 5.219388 5.820723 2.725172 4.089619 4.289343 2.846615 5.176954 4.028737 5.054670 6.414486 3.888380 3.593664 3.195115 2.887186 2.576875 5.070721 3.238753 3.578042 2.165809 1.082404 3.410091 2.140493 3.877918 3.382822 6.030317 5.152203 7.225706 6.831999 6.369769 4.260429 3.647852 5.407326 3.164012 3.412024 3.995490 0.000000 4.888409 7.068843 8.301788 8.066934 8.990587 2.551504 7.987043 8.342926 7.115225 8.171635 6.669314 8.505468 8.918470 6.220309 5.901179 4.902614 4.524565 3.881219 7.341303 7.233909 7.817154 2.141079 3.395766 1.082865 3.873716 2.158430 3.394352 9.587409 8.348887 9.948057 9.012361 8.567273 6.556266 4.865821 8.880265 4.197505 7.027771 8.149135 4.296572 0.000000 2.873486 7.754555 8.621625 7.396175 7.947464 4.584819 5.642974 5.831465 3.728639 7.312483 6.350338 6.813882 8.565058 6.327121 5.759792 5.617411 5.015988 4.879127 7.440898 4.442783 4.765196 3.390102 2.147380 3.873411 1.082398 3.402572 2.152586 7.677949 6.775305 9.267981 9.116620 8.444614 6.163233 5.923078 7.412018 4.876153 4.402658 4.964602 2.457692 4.956091 0.000000 2.865024 8.998717 10.253449 9.639697 10.515621 4.510116 8.897829 9.243751 7.517889 9.690276 8.305797 9.674443 10.598178 8.000107 7.447167 6.761687 6.133171 5.703189 9.164777 7.858287 8.434836 3.393440 3.877951 2.151629 3.399148 1.082346 2.150377 10.719215 9.457123 11.543072 10.875893 10.232479 7.950446 6.765821 10.244605 5.628175 7.570093 8.670666 4.960193 2.496804 4.293392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3141795 0.1015020 0.0897676 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= 708 708 708 708 708 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 2730.0567726276 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 -0.0523127701 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2708.9200358668 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 -0.0517969653 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2738.3800992938 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 -0.0527137355 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2756.7653313891 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 -0.0532239963 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2726.1327449799 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 -0.0513717947 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2729.4646763075 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 -0.0521827049 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2747.1839237636 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 -0.0538221468 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2728.3460567303 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 -0.0524910917 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2732.1611545756 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 -0.0528041692 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.5730281773 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 -0.0528830140 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2737.8640759205 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 -0.0531764357 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2737.5439846683 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 -0.0531471249 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2738.0951758304 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 -0.0532042998 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2738.0135177772 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 -0.0532028557 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2737.9341091771 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 -0.0532070776 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2737.8608002900 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 -0.0532156925 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2737.6812408311 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 -0.0532161179 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2737.2173810568 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 -0.0532129634 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2736.3625544504 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 -0.0532022021 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.6723439596 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 -0.0531719684 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2729.5476118387 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 -0.0530305604 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2732.7831715278 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 -0.0531524033 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2736.6230724458 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 -0.0532208512 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2729.4891215219 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 -0.0530114506 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2735.5103575185 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 -0.0531499202 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2724.1481881745 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 -0.0528614850 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2736.3072230672 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 -0.0531395732 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2729.0523301173 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 -0.0531921331 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2731.0759284949 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 -0.0532274123 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2716.2774932447 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 -0.0526849787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2725.0960113893 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 -0.0530482050 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2736.2003970022 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 -0.0531203687 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2733.0229696821 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 -0.0532836290 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2753.7845067385 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 -0.0548411671 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2700.1356744718 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 -0.0512302948 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2723.5851761302 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 -0.0529340902 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2715.1828871677 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 -0.0527089363 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2718.8383675932 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 -0.0528722551 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2719.4591319979 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 -0.0530200909 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.6576220409 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 -0.0529095822 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.8189274852 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 -0.0529155923 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.8920720991 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 -0.0529127366 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.5154448989 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 -0.0528982788 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.6659427988 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 -0.0529050710 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.7173123842 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 -0.0529072582 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= 1.03D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.99D-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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.19745002840 -1769.42182211811 -0.224372089710 -1769.74285277157 -0.321030653459 -1769.76563970674 -0.022786935172 -1769.78724871494 -0.021609008201 -1769.78829420697 -0.001045492032 -1769.78840549179 -0.000111284816 -1769.78841752291 -0.000012031122 -1769.78841864437 -0.000001121456 -1769.78841881242 -0.000000168053 -1769.78841882907 -0.000000016653 -1769.78841882970 -0.000000000626 -1769.78841883001 -0.000000000311 -1769.78841882981 0.000000000198 -1769.78841882998 -0.000000000169 -1769.78841883015 -0.000000000169 -1769.78841883 16 1.764591423200e+03 -9.659105288409e+03 3.375352387921e+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. -8.17984442e-01 4.56920748e-01 1.85734812e+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 -0.011008234 0.002246777 0.009366844 -0.007650424 -0.013815468 0.004153804 0.014206977 -0.003213455 -0.003291912 0.002466456 0.009312616 0.012580839 0.007120671 -0.003730775 0.009546393 -0.001810454 -0.006051522 -0.010834664 0.006736529 0.003493055 -0.009725975 0.013346339 -0.005346736 0.013097856 -0.014993560 0.002239311 0.002518808 -0.001464671 0.001793807 -0.009312615 0.001817153 -0.000697256 -0.000437708 0.005496919 0.005230050 -0.005308631 0.004250643 -0.000629260 -0.003722224 -0.001179695 0.000796112 -0.000860258 0.001267451 0.003334046 -0.004589679 -0.002413332 -0.004130956 0.002545605 -0.000915266 0.001431869 -0.004797056 0.006025779 0.002926721 0.001081656 -0.005201147 0.004958085 -0.008276780 -0.005900054 0.005706415 -0.015414983 -0.006833711 -0.002453351 0.016053529 -0.005384962 -0.000206112 0.005183767 0.003998878 0.004383208 0.000532602 -0.001264224 -0.003743790 -0.003363325 0.001106617 0.004482316 0.003314503 -0.003784972 -0.004034656 -0.001006497 0.004908029 -0.000767307 -0.004150324 0.000623301 -0.001188810 0.001216639 -0.000599482 -0.000576401 -0.000429246 0.000583558 0.000988229 0.001658700 -0.000245200 -0.001410587 0.001505539 -0.001132377 0.000439819 -0.001157695 0.000027096 0.000231598 0.000219075 0.000220291 -0.000103750 0.000381275 -0.001951813 -0.000430661 0.002000732 -0.001444253 -0.000337581 -0.000173222 0.000607150 -0.000400314 -0.000229661 -0.000081676 -0.000153256 0.000586893 0.000819467 -0.000625901 -0.000810525 0.001207758 -0.000293667 -0.000924948 -0.000458458 0.000733842 0.000882380 -0.001119098 -0.000386297 0.000390488 0.016053529 0.005179424 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.79304868436 -1769.79305023255 -0.000001548188 -1769.79305022498 0.000000007572 -1769.79305024678 -0.000000021804 -1769.79305024726 -0.000000000478 -1769.79305024764 -0.000000000376 -1769.79305024777 -0.000000000130 -1769.79305024755 0.000000000220 -1769.79305024743 0.000000000116 -1769.79305025 9 1.763826163460e+03 -9.595075541854e+03 3.343791923021e+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) PT595211S Thu Aug 26 15:43:13 2021 -8.03300808e-02 6.74603619e-01 1.77456676e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.7930502 3.642E-9 1.935E-6 -13.3700142,5.0632867,8.3067275,11.4594836,-3.0292266,-4.0206254 C01 [X(C18H15Cl1F3N3O2)] 0.0769362 0.9768452 -1.6280309 0.000001259 -0.000000868 -0.000000664 0.000001643 0.000005118 0.000000409 -0.000001128 -0.000000209 0.000002029 -0.000000449 0.000003016 0.000002186 0.000001813 0.000001733 0.000000072 -0.000003659 -0.000002337 0.000004231 -0.000002240 0.000003949 0.000000749 0.000001999 -0.000003271 -0.000001232 -0.000001072 0.000003708 0.000000293 0.000000373 -0.000002402 -0.000001879 0.000003511 -0.000003612 0.000001923 -0.000000037 0.000001795 0.000000486 -0.000001114 -0.000000893 0.000001480 0.000002145 0.000002484 -0.000000735 -0.000004392 0.000001656 -0.000001665 -0.000007723 -0.000000582 0.000000341 0.000000797 0.000000269 -0.000001373 0.000004372 0.000001493 0.000002251 0.000002693 -0.000003368 -0.000000563 0.000001050 -0.000003627 -0.000005288 0.000000620 0.000001253 -0.000001440 0.000000754 -0.000001334 -0.000003110 0.000003170 -0.000002168 0.000000714 0.000000262 0.000000228 0.000001527 0.000000733 0.000001029 0.000000691 0.000000117 -0.000001391 0.000000887 -0.000002465 0.000002555 0.000001726 0.000000111 -0.000000118 -0.000002172 -0.000001278 0.000000105 -0.000001753 -0.000000170 -0.000000543 -0.000001364 0.000000044 -0.000000995 0.000000102 0.000000048 -0.000000990 -0.000000344 -0.000000045 -0.000001483 -0.000000460 0.000000502 0.000000309 0.000001027 -0.000000728 -0.000000133 -0.000000385 -0.000000267 -0.000001512 0.000000436 -0.000000595 -0.000000198 -0.000001391 0.000000436 0.000002000 -0.000000921 -0.000001812 0.000000424 0.000000524 0.000000221 -0.000000930 0.000001661 0.000000472 0.000000460 -0.000000330 0.000000031 -0.000000620 0.000001324 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-BELVIS1 PAULAPLA Optimization mefentrifluconazole CONF52 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 CONF52 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/CONF52/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 1.7604 1.3596 1.3449 1.3547 1.4124 0.9715 1.3792 1.3851 1.3609 1.4569 1.3497 1.3234 1.3221 1.3606 1.5461 1.5636 1.5309 1.4099 1.4039 1.0907 1.0891 1.0924 1.0906 1.0917 1.4007 1.5232 1.3852 1.0831 1.3844 1.0804 1.3892 1.083 1.0786 1.079 1.3952 1.3935 1.3935 1.0824 1.3906 1.0829 1.3903 1.0824 1.393 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.7794 117.8186 120.1051 109.0535 129.6721 102.9123 102.8435 113.6767 107.3128 105.9331 109.0798 111.133 109.5636 126.6196 116.513 116.7743 111.5059 109.1724 107.4258 107.2746 112.6871 108.7104 109.7023 108.7203 111.7475 108.3633 109.401 108.8372 120.0038 124.5993 115.3764 123.0772 119.1572 117.7477 120.8969 120.7236 118.3788 118.624 121.2964 120.0359 118.7656 121.1769 120.0053 105.781 105.2553 110.8495 108.6114 112.4514 113.3753 110.5613 122.9837 126.4549 114.6211 121.7896 123.589 123.0783 116.2746 120.6104 119.5002 121.3779 119.1218 119.8283 119.1449 121.0267 119.6951 119.7663 120.5375 119.4808 120.4191 120.0995 119.6293 119.4885 120.8822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -70.441 50.2593 167.2435 118.8403 -63.7861 -22.754 159.4425 -169.5844 -0.7846 55.8292 -62.5248 179.759 -110.3712 131.2748 13.5586 0.9708 -178.9964 168.3609 -11.6062 0.3726 -179.4734 -0.6912 179.2746 0.1866 -179.9706 -8.9135 167.4452 -128.6158 47.7428 110.4828 -73.1586 -73.7229 45.7621 165.3735 49.8433 169.3283 -71.0603 171.6991 -68.8159 50.7955 -60.4627 57.8755 178.0225 175.6143 -66.0476 54.0995 54.9979 173.3361 -66.5169 168.7566 -12.9699 -7.5937 170.6798 -170.2063 8.2146 6.5206 -175.0586 2.244 -177.4425 -176.1831 4.1304 -164.7477 -46.5667 77.1305 13.5975 131.7786 -104.5243 0.1546 177.7526 -178.2871 -0.6891 -177.8776 4.7171 1.816 -175.5892 176.785 -5.8735 -0.8441 176.4973 -178.3065 1.6129 -0.595 179.3243 178.1385 -1.7964 0.277 -179.6579 0.4086 -179.9676 -179.5126 0.1113 0.225 179.9314 -179.8414 -0.135 -179.8897 0.0921 0.4893 -179.5289 179.5709 -0.4109 -0.1365 179.8817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00243 0.00296 0.00615 0.00640 0.00911 0.00940 0.01589 0.01678 0.01751 0.01770 0.01785 0.01833 0.01941 0.02056 0.02164 0.02292 0.02333 0.02427 0.02464 0.02591 0.02646 0.02714 0.02827 0.02866 0.02952 0.03680 0.04246 0.04385 0.04448 0.04596 0.04868 0.05424 0.05752 0.06501 0.07088 0.07265 0.07935 0.08440 0.10866 0.10898 0.11078 0.11295 0.11557 0.11622 0.11707 0.12076 0.12200 0.12307 0.12382 0.12677 0.12746 0.14019 0.15311 0.16047 0.16757 0.17527 0.17693 0.17843 0.18105 0.18676 0.19130 0.19276 0.19521 0.20320 0.21236 0.21638 0.21665 0.22434 0.23338 0.24180 0.24642 0.25118 0.25140 0.25903 0.26000 0.27048 0.28393 0.28872 0.30701 0.31624 0.32079 0.33624 0.33889 0.33917 0.34132 0.34200 0.34536 0.34685 0.35622 0.35823 0.35928 0.36079 0.36174 0.36204 0.36375 0.36735 0.37020 0.37131 0.37933 0.38888 0.40579 0.41008 0.41235 0.42181 0.42923 0.45655 0.46008 0.46752 0.47234 0.47883 0.47992 0.48965 0.49226 0.51123 0.51690 0.52383 0.52829 0.59890 0.83516 Angle between quadratic step and forces= 73.08 degrees. 1 2 0.00024579 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.32671 2.56928 2.54154 2.56003 2.66897 1.83594 2.60634 2.61747 2.57172 2.75321 2.55059 2.50088 2.49848 2.57109 2.92166 2.95476 2.89293 2.66435 2.65295 2.06118 2.05804 2.06441 2.06091 2.06294 2.64697 2.87841 2.61762 2.04673 2.61609 2.04166 2.62521 2.04667 2.03828 2.03893 2.63650 2.63332 2.63341 2.04545 2.62792 2.04632 2.62722 2.04544 2.63237 2.04534 1.89856 2.05632 2.09623 1.90334 2.26321 1.79616 1.79496 1.98403 1.87296 1.84888 1.90380 1.93964 1.91225 2.20993 2.03353 2.03810 1.94614 1.90542 1.87493 1.87230 1.96676 1.89735 1.91467 1.89753 1.95036 1.89130 1.90941 1.89957 2.09446 2.17467 2.01370 2.14810 2.07969 2.05508 2.11005 2.10702 2.06610 2.07038 2.11702 2.09502 2.07285 2.11494 2.09449 1.84623 1.83705 1.93469 1.89563 1.96265 1.97877 1.92966 2.14647 2.20705 2.00052 2.12563 2.15704 2.14812 2.02937 2.10505 2.08567 2.11844 2.07907 2.09140 2.07947 2.11232 2.08907 2.09032 2.10378 2.08533 2.10171 2.09613 2.08793 2.08547 2.10979 -1.22943 0.87719 2.91895 2.07415 -1.11328 -0.39713 2.78280 -2.95981 -0.01369 0.97440 -1.09126 3.13739 -1.92634 2.29118 0.23664 0.01694 -3.12408 2.93845 -0.20257 0.00650 -3.13240 -0.01206 3.12893 0.00326 -3.14108 -0.15557 2.92247 -2.24477 0.83327 1.92829 -1.27686 -1.28671 0.79870 2.88631 0.86993 2.95534 -1.24024 2.99671 -1.20106 0.88655 -1.05527 1.01012 3.10708 3.06505 -1.15275 0.94421 0.95989 3.02529 -1.16094 2.94536 -0.22637 -0.13254 2.97892 -2.97066 0.14337 0.11381 -3.05535 0.03917 -3.09696 -3.07498 0.07209 -2.87539 -0.81274 1.34618 0.23732 2.29997 -1.82429 0.00270 3.10237 -3.11170 -0.01203 -3.10455 0.08233 0.03170 -3.06461 3.08548 -0.10251 -0.01473 3.08046 -3.11204 0.02815 -0.01038 3.12980 3.10910 -0.03135 0.00483 -3.13562 0.00713 -3.14103 -3.13309 0.00194 0.00393 3.14040 -3.13882 -0.00236 -3.13967 0.00161 0.00854 -3.13337 3.13410 -0.00717 -0.00238 3.13953 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 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-0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00003 0.00010 0.00013 -0.00035 -0.00032 -0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00014 0.00008 0.00015 0.00009 0.00015 0.00009 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00005 0.00004 0.00005 -0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00003 -0.00007 -0.00005 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00003 0.00010 0.00013 -0.00035 -0.00032 -0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00014 0.00008 0.00015 0.00009 0.00015 0.00009 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00005 0.00004 0.00005 -0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00003 -0.00007 -0.00005 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.32670 2.56926 2.54153 2.56004 2.66897 1.83594 2.60635 2.61746 2.57172 2.75321 2.55058 2.50087 2.49849 2.57110 2.92166 2.95477 2.89292 2.66434 2.65296 2.06118 2.05805 2.06441 2.06091 2.06294 2.64699 2.87841 2.61761 2.04672 2.61608 2.04166 2.62521 2.04667 2.03828 2.03893 2.63650 2.63332 2.63341 2.04544 2.62792 2.04632 2.62723 2.04544 2.63237 2.04534 1.89856 2.05628 2.09623 1.90335 2.26320 1.79616 1.79496 1.98406 1.87296 1.84887 1.90378 1.93964 1.91226 2.20995 2.03352 2.03810 1.94614 1.90542 1.87493 1.87230 1.96676 1.89736 1.91467 1.89753 1.95037 1.89129 1.90940 1.89957 2.09446 2.17467 2.01370 2.14810 2.07968 2.05509 2.11004 2.10702 2.06611 2.07038 2.11703 2.09502 2.07285 2.11494 2.09449 1.84623 1.83705 1.93469 1.89563 1.96266 1.97876 1.92966 2.14648 2.20705 2.00052 2.12563 2.15704 2.14809 2.02941 2.10505 2.08568 2.11845 2.07906 2.09140 2.07947 2.11232 2.08907 2.09031 2.10378 2.08534 2.10171 2.09613 2.08793 2.08547 2.10979 -1.22939 0.87721 2.91898 2.07426 -1.11315 -0.39749 2.78248 -2.95981 -0.01372 0.97441 -1.09126 3.13739 -1.92631 2.29121 0.23667 0.01698 -3.12406 2.93846 -0.20258 0.00652 -3.13239 -0.01209 3.12893 0.00327 -3.14107 -0.15543 2.92255 -2.24462 0.83336 1.92843 -1.27677 -1.28671 0.79870 2.88632 0.86994 2.95535 -1.24021 2.99672 -1.20105 0.88657 -1.05527 1.01012 3.10709 3.06503 -1.15277 0.94420 0.95990 3.02528 -1.16094 2.94531 -0.22638 -0.13253 2.97897 -2.97062 0.14342 0.11379 -3.05535 0.03916 -3.09695 -3.07501 0.07206 -2.87546 -0.81279 1.34613 0.23729 2.29996 -1.82431 0.00271 3.10237 -3.11170 -0.01204 -3.10453 0.08233 0.03172 -3.06462 3.08545 -0.10251 -0.01475 3.08047 -3.11202 0.02818 -0.01040 3.12979 3.10908 -0.03138 0.00484 -3.13561 0.00714 -3.14102 -3.13309 0.00194 0.00393 3.14039 -3.13882 -0.00236 -3.13966 0.00161 0.00855 -3.13336 3.13409 -0.00719 -0.00239 3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000900 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.631783e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7604 1.3596 1.3449 1.3547 1.4124 0.9715 1.3792 1.3851 1.3609 1.4569 1.3497 1.3234 1.3221 1.3606 1.5461 1.5636 1.5309 1.4099 1.4039 1.0907 1.0891 1.0924 1.0906 1.0917 1.4007 1.5232 1.3852 1.0831 1.3844 1.0804 1.3892 1.083 1.0786 1.079 1.3952 1.3935 1.3935 1.0824 1.3906 1.0829 1.3903 1.0824 1.393 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.7794 117.8186 120.1051 109.0535 129.6721 102.9123 102.8435 113.6767 107.3128 105.9331 109.0798 111.133 109.5636 126.6196 116.513 116.7743 111.5059 109.1724 107.4258 107.2746 112.6871 108.7104 109.7023 108.7203 111.7475 108.3633 109.401 108.8372 120.0038 124.5993 115.3764 123.0772 119.1572 117.7477 120.8969 120.7236 118.3788 118.624 121.2964 120.0359 118.7656 121.1769 120.0053 105.781 105.2553 110.8495 108.6114 112.4514 113.3753 110.5613 122.9837 126.4549 114.6211 121.7896 123.589 123.0783 116.2746 120.6104 119.5002 121.3779 119.1218 119.8283 119.1449 121.0267 119.6951 119.7663 120.5375 119.4808 120.4191 120.0995 119.6293 119.4885 120.8822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -70.441 50.2593 167.2435 118.8403 -63.7861 -22.754 159.4425 -169.5844 -0.7846 55.8292 -62.5248 179.759 -110.3712 131.2748 13.5586 0.9708 -178.9964 168.3609 -11.6062 0.3726 -179.4734 -0.6912 179.2746 0.1866 -179.9706 -8.9135 167.4452 -128.6158 47.7428 110.4828 -73.1586 -73.7229 45.7621 165.3735 49.8433 169.3283 -71.0603 171.6991 -68.8159 50.7955 -60.4627 57.8755 178.0225 175.6143 -66.0476 54.0995 54.9979 173.3361 -66.5169 168.7566 -12.9699 -7.5937 170.6798 -170.2063 8.2146 6.5206 -175.0586 2.244 -177.4425 -176.1831 4.1304 -164.7477 -46.5667 77.1305 13.5975 131.7786 -104.5243 0.1546 177.7526 -178.2871 -0.6891 -177.8776 4.7171 1.816 -175.5892 176.785 -5.8735 -0.8441 176.4973 -178.3065 1.6129 -0.595 179.3243 178.1385 -1.7964 0.277 -179.6579 0.4086 -179.9676 -179.5126 0.1113 0.225 179.9314 -179.8414 -0.135 -179.8897 0.0921 0.4893 -179.5289 179.5709 -0.4109 -0.1365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.7173123842 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 -0.0529072582 0.000000 9.898349 0.000000 11.003143 2.156836 0.000000 9.939821 2.157086 2.192490 0.000000 10.640581 4.183927 2.675562 2.675077 0.000000 5.912495 4.758046 5.813531 5.603306 6.464547 0.000000 8.418869 5.710853 5.076698 4.239646 2.995208 5.792428 0.000000 8.688285 5.254960 4.824103 3.481454 2.859964 6.085192 1.360897 0.000000 6.586473 6.244954 6.343196 4.987426 4.808882 5.320407 2.196190 2.258946 0.000000 9.900181 4.529653 3.171807 3.465243 1.412360 5.720968 2.497546 2.989559 4.416042 0.000000 8.775606 3.699953 2.993203 3.230667 2.477677 4.194998 2.862502 3.323646 4.127971 1.546076 0.000000 9.478066 5.785184 4.654452 4.445597 2.398737 6.219840 1.456935 2.442077 3.611062 1.563592 2.532907 0.000000 11.020438 5.298274 3.553655 4.575856 2.350619 6.545402 3.821202 4.453976 5.824804 1.530872 2.537830 2.528130 0.000000 8.661869 2.375450 2.386130 2.406803 2.964659 3.670013 3.730672 3.739969 4.506289 2.641733 1.409915 3.735095 3.617763 0.000000 7.981157 4.731897 4.274080 4.523281 3.732370 3.659363 3.165582 4.004031 4.107414 2.509791 1.403878 2.910038 3.162539 2.396256 0.000000 7.674953 2.624618 3.492442 3.319353 4.337074 2.378320 4.515666 4.553653 4.698514 3.893649 2.434131 4.766310 4.823958 1.400718 2.747923 0.000000 6.937267 4.876538 4.981552 5.085507 4.902238 2.411613 4.086409 4.798612 4.356039 3.814279 2.451986 4.165050 4.489548 2.800099 1.385182 2.402053 0.000000 6.722396 3.992418 4.667391 4.568307 5.128882 1.379216 4.640423 4.991762 4.588031 4.347151 2.817214 4.927067 5.184663 2.422801 2.385856 1.384377 1.389199 0.000000 9.816878 1.359604 1.344925 1.354707 2.839029 4.845134 4.522914 4.141801 5.389189 3.209483 2.597475 4.480221 4.070192 1.523186 3.833599 2.472010 4.314194 3.769523 0.000000 7.181549 6.262498 5.984976 5.043624 4.231719 5.314089 1.349712 2.207493 1.322140 3.551079 3.433602 2.540691 4.811158 4.198001 3.253170 4.591793 3.781954 4.377413 5.237653 0.000000 7.634154 5.608303 5.649348 4.035639 4.066775 5.782724 2.099609 1.323406 1.360564 4.075889 4.004679 3.485742 5.577010 4.195906 4.436038 4.635399 4.887072 4.921709 4.717178 2.097361 0.000000 4.529707 5.813009 6.892621 6.357030 7.174748 1.385103 5.934745 6.242618 4.989680 6.405310 4.972709 6.598683 7.363606 4.608809 4.294012 3.413707 3.026685 2.367230 5.821094 5.168107 5.680780 0.000000 4.027378 6.040788 6.989120 6.109244 6.807134 2.444269 5.112222 5.369836 3.808737 6.095087 4.842533 6.011493 7.234475 4.636771 4.231123 3.698468 3.230394 2.830165 5.843039 4.180778 4.623029 1.395178 0.000000 4.023720 6.945006 8.135959 7.672596 8.547119 2.359911 7.266734 7.604922 6.207373 7.740707 6.291508 7.918777 8.617824 5.915631 5.516796 4.652635 4.174554 3.592046 7.089980 6.415160 6.977550 1.393495 2.422454 0.000000 2.729814 7.335018 8.309279 7.270481 7.931201 3.699032 5.888353 6.135516 4.214520 7.228060 6.090384 6.924202 8.401114 5.967114 5.420086 5.076435 4.468648 4.211517 7.136575 4.763744 5.191284 2.408997 1.393541 2.791019 0.000000 2.730150 8.092282 9.292013 8.622605 9.465257 3.643374 7.832126 8.162357 6.464182 8.660460 7.294949 8.632340 9.617997 7.005375 6.474519 5.806441 5.193478 4.756560 8.185955 6.810159 7.365026 2.409038 2.795632 1.390634 2.421012 0.000000 1.760418 8.253985 9.358908 8.438180 9.183814 4.152371 7.221178 7.510379 5.595945 8.425943 7.198620 8.183986 9.511236 7.017171 6.422499 5.971318 5.302950 4.993199 8.196995 6.086018 6.578647 2.769302 2.407137 2.404357 1.390266 1.392989 0.000000 10.394983 6.406336 5.066685 4.848853 2.503854 7.282510 2.087132 2.750825 4.243117 2.155779 3.454933 1.090728 2.800043 4.571180 3.967507 5.710693 5.249031 5.979358 5.059194 3.273827 3.928652 7.658705 7.017568 8.987189 7.874899 9.671522 9.164625 0.000000 9.290225 6.469210 5.366018 5.361112 3.350906 6.226452 2.063752 3.315429 3.924902 2.223617 2.895998 1.089070 2.736679 4.245777 2.758103 5.109488 3.972491 4.990259 5.215594 2.656077 4.147116 6.540955 5.999770 7.778848 6.851784 8.454573 8.033586 1.771403 0.000000 11.802544 6.113782 4.229774 5.135573 2.599010 7.575556 4.110779 4.705197 6.258358 2.159774 3.482798 2.712895 1.092438 4.555846 4.109280 5.821081 5.473956 6.207210 4.840915 5.218650 5.931823 8.330326 8.096578 9.602690 9.199100 10.548893 10.357324 2.546007 2.952038 0.000000 11.514794 4.804508 2.897345 4.384720 2.562423 6.611047 4.628188 5.063288 6.523019 2.145839 2.807565 3.470163 1.090586 3.530074 3.610212 4.742982 4.796797 5.282293 3.702333 5.623147 6.168481 7.587719 7.611893 8.816631 8.864416 9.917525 9.928377 3.737710 3.775534 1.770163 0.000000 10.745689 5.861070 4.306450 5.370054 3.319893 6.349130 4.126023 5.003863 6.009996 2.184882 2.758042 2.838055 1.091663 3.972005 2.872241 4.967411 4.135637 5.048213 4.718454 4.880182 6.004243 7.136119 7.086244 8.306450 8.223417 9.296209 9.248560 3.280555 2.615775 1.782538 1.774800 0.000000 8.344502 5.720928 4.992595 5.340910 4.045232 4.524642 3.205400 4.309967 4.376012 2.663055 2.150709 2.678114 3.003989 3.382207 1.083080 3.830658 2.118673 3.357109 4.726788 3.278010 4.832633 5.015112 4.866233 6.153397 5.908732 7.008562 6.891554 3.670189 2.142399 3.806461 3.679596 2.443565 0.000000 7.813271 2.240465 3.751328 3.413917 5.008554 2.574835 5.367336 5.194983 5.334219 4.787834 3.417983 5.712716 5.720822 2.162311 3.827917 1.080398 3.369377 2.122627 2.644872 5.432398 5.156870 3.606457 4.014831 4.704797 5.334279 5.868066 6.122336 6.604695 6.135487 6.697898 5.517172 5.942292 4.910359 0.000000 10.174736 4.191650 3.117408 2.341054 0.971539 6.383694 2.575519 2.063817 4.154414 1.955024 2.735431 2.473201 3.202634 3.042501 3.951023 4.300371 4.998721 5.112980 2.901709 3.790994 3.245294 6.957402 6.442987 8.348679 7.486277 9.176028 8.787143 2.587666 3.532381 3.430197 3.500992 4.079836 4.343065 4.900858 0.000000 6.487865 5.913934 6.031368 6.153671 5.845251 2.656437 4.699987 5.554899 4.777465 4.658733 3.432442 4.789186 5.203135 3.883027 2.156468 3.382832 1.083050 2.146876 5.395553 4.165669 5.538463 2.954761 3.232211 3.855520 4.272176 4.764037 4.926900 5.866460 4.379295 6.141720 5.589309 4.667561 2.452298 4.258114 5.945030 0.000000 6.928222 6.899275 6.570922 5.887483 4.890668 5.313148 2.137805 3.235826 2.146199 3.954510 3.756249 2.882386 4.982355 4.679048 3.172109 4.952061 3.596105 4.454267 5.893456 1.078610 3.153756 5.086997 4.171020 6.225662 4.665005 6.568782 5.877232 3.667740 2.561742 5.412858 5.858509 4.814129 2.935232 5.869598 4.611306 3.713467 0.000000 7.767341 5.709218 6.005600 4.109779 4.663885 6.199583 3.139361 2.102378 2.153965 4.904905 4.783404 4.467557 6.424828 4.708403 5.323802 5.047607 5.659132 5.470279 4.988812 3.139336 1.078957 6.049953 4.974835 7.297408 5.443313 7.622350 6.797393 4.821687 5.197238 6.769995 6.917091 6.934117 5.822164 5.365578 3.752344 6.342076 4.166424 0.000000 4.870303 5.437394 6.218392 5.219388 5.820723 2.725172 4.089619 4.289343 2.846615 5.176954 4.028737 5.054670 6.414486 3.888380 3.593664 3.195115 2.887186 2.576875 5.070721 3.238753 3.578042 2.165809 1.082404 3.410091 2.140493 3.877918 3.382822 6.030317 5.152203 7.225706 6.831999 6.369769 4.260429 3.647852 5.407326 3.164012 3.412024 3.995490 0.000000 4.888409 7.068843 8.301788 8.066934 8.990587 2.551504 7.987043 8.342926 7.115225 8.171635 6.669314 8.505468 8.918470 6.220309 5.901179 4.902614 4.524565 3.881219 7.341303 7.233909 7.817154 2.141079 3.395766 1.082865 3.873716 2.158430 3.394352 9.587409 8.348887 9.948057 9.012361 8.567273 6.556266 4.865821 8.880265 4.197505 7.027771 8.149135 4.296572 0.000000 2.873486 7.754555 8.621625 7.396175 7.947464 4.584819 5.642974 5.831465 3.728639 7.312483 6.350338 6.813882 8.565058 6.327121 5.759792 5.617411 5.015988 4.879127 7.440898 4.442783 4.765196 3.390102 2.147380 3.873411 1.082398 3.402572 2.152586 7.677949 6.775305 9.267981 9.116620 8.444614 6.163233 5.923078 7.412018 4.876153 4.402658 4.964602 2.457692 4.956091 0.000000 2.865024 8.998717 10.253449 9.639697 10.515621 4.510116 8.897829 9.243751 7.517889 9.690276 8.305797 9.674443 10.598178 8.000107 7.447167 6.761687 6.133171 5.703189 9.164777 7.858287 8.434836 3.393440 3.877951 2.151629 3.399148 1.082346 2.150377 10.719215 9.457123 11.543072 10.875893 10.232479 7.950446 6.765821 10.244605 5.628175 7.570093 8.670666 4.960193 2.496804 4.293392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3141795 0.1015020 0.0897676 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= 1.03D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.99D-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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79305024757 -1769.79305025 1 1.763826163352e+03 -9.595075542840e+03 3.343791924114e+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. 13014 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.79% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.99D-14 1.00D-09 XBig12= 3.33D+02 6.23D+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= 9.92D+01 1.51D+00. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 1.11D+00 7.23D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 5.88D-03 5.14D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 1.74D-05 3.39D-04. 125 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 2.98D-08 1.16D-05. 61 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 4.24D-11 4.11D-07. 3 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 5.39D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 819 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.945 1.707 213.424 -8.083 -4.045 196.108 458.429 1.793 343.653 5.037 2.861 334.504 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT142559.400S Thu Aug 26 17:22:18 2021 -8.03315223e-02 6.74603744e-01 1.77456652e+00 3.29944704e+02 1.70743211e+00 2.13423835e+02 -8.08265141e+00 -4.04511142e+00 1.96108402e+02 -3.8754 -1.6716 0.0009 0.0013 0.0017 3.3348 9.5096 19.1122 23.1436 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 9.4926 19.0714 23.1240 45.3170 59.6270 69.1594 94.0247 99.0682 117.9859 130.6195 158.2365 172.1934 196.0489 202.5580 212.6249 245.3134 260.9417 272.2340 300.3425 322.0229 323.7600 334.7394 355.0380 380.1096 390.9818 398.9710 427.8627 436.8339 470.9571 482.1272 506.8629 512.0958 524.8101 565.0792 587.8898 594.2697 630.0091 643.1727 660.6388 666.0206 673.8266 690.9539 694.9312 705.7105 717.0980 750.2628 761.4507 780.3372 821.8478 828.8445 847.4697 856.3815 860.4171 875.0679 904.9660 928.1153 938.8725 952.8754 956.1062 974.2626 981.1111 982.0622 988.4243 1022.8823 1033.3465 1051.1231 1082.6248 1099.6734 1104.0508 1123.8063 1136.4605 1141.3097 1149.8489 1163.5903 1171.2489 1190.8238 1198.0532 1217.7665 1229.8194 1249.7457 1253.6543 1280.4201 1306.9618 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0.000000 0.000000 0.311008e+09 8.492772 19.555330 0.162212e+08 7.210082 16.601828 F52 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.7930502 5.522E-9 1.937E-6 0.3092048 0.3321982 -1769.4608521 -1769.4599079 -1769.5392803 -13.3700156,5.0632875,8.3067281,11.4594876,-3.029226,-4.020626 C01 [X(C18H15Cl1F3N3O2)] 0.0769376 0.9768453 -1.6280306 -0.7413448 0.2621736 0.1569408 0.3602038 -0.2282375 -0.0947803 0.1864186 -0.0840638 -0.1186496 -0.3897852 -0.0363815 -0.0351649 -0.002379 -0.9043541 0.2248776 -0.0717876 0.2615571 -0.3874225 -0.9358459 0.1726641 0.133065 0.1866588 -0.3540682 0.0079902 0.1262556 0.0269713 -0.401733 -0.4240599 0.0200389 -0.1887807 0.0169487 -0.4735332 -0.1504672 -0.2640449 -0.1555929 -0.8140305 -0.6874557 -0.0384494 -0.1030144 -0.0183048 -0.5830712 -0.0109873 -0.2122767 -0.022837 -0.7073733 -2.5130389 0.0002042 0.2330929 0.1912507 -0.4864721 -0.1145741 0.1159907 -0.0812882 -0.223251 -0.3728032 0.0078757 0.2335293 -0.0948943 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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/CONF5 #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 CONF52 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 2717.7173123842 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 -0.0529072582 0.000000 9.898349 0.000000 11.003143 2.156836 0.000000 9.939821 2.157086 2.192490 0.000000 10.640581 4.183927 2.675562 2.675077 0.000000 5.912495 4.758046 5.813531 5.603306 6.464547 0.000000 8.418869 5.710853 5.076698 4.239646 2.995208 5.792428 0.000000 8.688285 5.254960 4.824103 3.481454 2.859964 6.085192 1.360897 0.000000 6.586473 6.244954 6.343196 4.987426 4.808882 5.320407 2.196190 2.258946 0.000000 9.900181 4.529653 3.171807 3.465243 1.412360 5.720968 2.497546 2.989559 4.416042 0.000000 8.775606 3.699953 2.993203 3.230667 2.477677 4.194998 2.862502 3.323646 4.127971 1.546076 0.000000 9.478066 5.785184 4.654452 4.445597 2.398737 6.219840 1.456935 2.442077 3.611062 1.563592 2.532907 0.000000 11.020438 5.298274 3.553655 4.575856 2.350619 6.545402 3.821202 4.453976 5.824804 1.530872 2.537830 2.528130 0.000000 8.661869 2.375450 2.386130 2.406803 2.964659 3.670013 3.730672 3.739969 4.506289 2.641733 1.409915 3.735095 3.617763 0.000000 7.981157 4.731897 4.274080 4.523281 3.732370 3.659363 3.165582 4.004031 4.107414 2.509791 1.403878 2.910038 3.162539 2.396256 0.000000 7.674953 2.624618 3.492442 3.319353 4.337074 2.378320 4.515666 4.553653 4.698514 3.893649 2.434131 4.766310 4.823958 1.400718 2.747923 0.000000 6.937267 4.876538 4.981552 5.085507 4.902238 2.411613 4.086409 4.798612 4.356039 3.814279 2.451986 4.165050 4.489548 2.800099 1.385182 2.402053 0.000000 6.722396 3.992418 4.667391 4.568307 5.128882 1.379216 4.640423 4.991762 4.588031 4.347151 2.817214 4.927067 5.184663 2.422801 2.385856 1.384377 1.389199 0.000000 9.816878 1.359604 1.344925 1.354707 2.839029 4.845134 4.522914 4.141801 5.389189 3.209483 2.597475 4.480221 4.070192 1.523186 3.833599 2.472010 4.314194 3.769523 0.000000 7.181549 6.262498 5.984976 5.043624 4.231719 5.314089 1.349712 2.207493 1.322140 3.551079 3.433602 2.540691 4.811158 4.198001 3.253170 4.591793 3.781954 4.377413 5.237653 0.000000 7.634154 5.608303 5.649348 4.035639 4.066775 5.782724 2.099609 1.323406 1.360564 4.075889 4.004679 3.485742 5.577010 4.195906 4.436038 4.635399 4.887072 4.921709 4.717178 2.097361 0.000000 4.529707 5.813009 6.892621 6.357030 7.174748 1.385103 5.934745 6.242618 4.989680 6.405310 4.972709 6.598683 7.363606 4.608809 4.294012 3.413707 3.026685 2.367230 5.821094 5.168107 5.680780 0.000000 4.027378 6.040788 6.989120 6.109244 6.807134 2.444269 5.112222 5.369836 3.808737 6.095087 4.842533 6.011493 7.234475 4.636771 4.231123 3.698468 3.230394 2.830165 5.843039 4.180778 4.623029 1.395178 0.000000 4.023720 6.945006 8.135959 7.672596 8.547119 2.359911 7.266734 7.604922 6.207373 7.740707 6.291508 7.918777 8.617824 5.915631 5.516796 4.652635 4.174554 3.592046 7.089980 6.415160 6.977550 1.393495 2.422454 0.000000 2.729814 7.335018 8.309279 7.270481 7.931201 3.699032 5.888353 6.135516 4.214520 7.228060 6.090384 6.924202 8.401114 5.967114 5.420086 5.076435 4.468648 4.211517 7.136575 4.763744 5.191284 2.408997 1.393541 2.791019 0.000000 2.730150 8.092282 9.292013 8.622605 9.465257 3.643374 7.832126 8.162357 6.464182 8.660460 7.294949 8.632340 9.617997 7.005375 6.474519 5.806441 5.193478 4.756560 8.185955 6.810159 7.365026 2.409038 2.795632 1.390634 2.421012 0.000000 1.760418 8.253985 9.358908 8.438180 9.183814 4.152371 7.221178 7.510379 5.595945 8.425943 7.198620 8.183986 9.511236 7.017171 6.422499 5.971318 5.302950 4.993199 8.196995 6.086018 6.578647 2.769302 2.407137 2.404357 1.390266 1.392989 0.000000 10.394983 6.406336 5.066685 4.848853 2.503854 7.282510 2.087132 2.750825 4.243117 2.155779 3.454933 1.090728 2.800043 4.571180 3.967507 5.710693 5.249031 5.979358 5.059194 3.273827 3.928652 7.658705 7.017568 8.987189 7.874899 9.671522 9.164625 0.000000 9.290225 6.469210 5.366018 5.361112 3.350906 6.226452 2.063752 3.315429 3.924902 2.223617 2.895998 1.089070 2.736679 4.245777 2.758103 5.109488 3.972491 4.990259 5.215594 2.656077 4.147116 6.540955 5.999770 7.778848 6.851784 8.454573 8.033586 1.771403 0.000000 11.802544 6.113782 4.229774 5.135573 2.599010 7.575556 4.110779 4.705197 6.258358 2.159774 3.482798 2.712895 1.092438 4.555846 4.109280 5.821081 5.473956 6.207210 4.840915 5.218650 5.931823 8.330326 8.096578 9.602690 9.199100 10.548893 10.357324 2.546007 2.952038 0.000000 11.514794 4.804508 2.897345 4.384720 2.562423 6.611047 4.628188 5.063288 6.523019 2.145839 2.807565 3.470163 1.090586 3.530074 3.610212 4.742982 4.796797 5.282293 3.702333 5.623147 6.168481 7.587719 7.611893 8.816631 8.864416 9.917525 9.928377 3.737710 3.775534 1.770163 0.000000 10.745689 5.861070 4.306450 5.370054 3.319893 6.349130 4.126023 5.003863 6.009996 2.184882 2.758042 2.838055 1.091663 3.972005 2.872241 4.967411 4.135637 5.048213 4.718454 4.880182 6.004243 7.136119 7.086244 8.306450 8.223417 9.296209 9.248560 3.280555 2.615775 1.782538 1.774800 0.000000 8.344502 5.720928 4.992595 5.340910 4.045232 4.524642 3.205400 4.309967 4.376012 2.663055 2.150709 2.678114 3.003989 3.382207 1.083080 3.830658 2.118673 3.357109 4.726788 3.278010 4.832633 5.015112 4.866233 6.153397 5.908732 7.008562 6.891554 3.670189 2.142399 3.806461 3.679596 2.443565 0.000000 7.813271 2.240465 3.751328 3.413917 5.008554 2.574835 5.367336 5.194983 5.334219 4.787834 3.417983 5.712716 5.720822 2.162311 3.827917 1.080398 3.369377 2.122627 2.644872 5.432398 5.156870 3.606457 4.014831 4.704797 5.334279 5.868066 6.122336 6.604695 6.135487 6.697898 5.517172 5.942292 4.910359 0.000000 10.174736 4.191650 3.117408 2.341054 0.971539 6.383694 2.575519 2.063817 4.154414 1.955024 2.735431 2.473201 3.202634 3.042501 3.951023 4.300371 4.998721 5.112980 2.901709 3.790994 3.245294 6.957402 6.442987 8.348679 7.486277 9.176028 8.787143 2.587666 3.532381 3.430197 3.500992 4.079836 4.343065 4.900858 0.000000 6.487865 5.913934 6.031368 6.153671 5.845251 2.656437 4.699987 5.554899 4.777465 4.658733 3.432442 4.789186 5.203135 3.883027 2.156468 3.382832 1.083050 2.146876 5.395553 4.165669 5.538463 2.954761 3.232211 3.855520 4.272176 4.764037 4.926900 5.866460 4.379295 6.141720 5.589309 4.667561 2.452298 4.258114 5.945030 0.000000 6.928222 6.899275 6.570922 5.887483 4.890668 5.313148 2.137805 3.235826 2.146199 3.954510 3.756249 2.882386 4.982355 4.679048 3.172109 4.952061 3.596105 4.454267 5.893456 1.078610 3.153756 5.086997 4.171020 6.225662 4.665005 6.568782 5.877232 3.667740 2.561742 5.412858 5.858509 4.814129 2.935232 5.869598 4.611306 3.713467 0.000000 7.767341 5.709218 6.005600 4.109779 4.663885 6.199583 3.139361 2.102378 2.153965 4.904905 4.783404 4.467557 6.424828 4.708403 5.323802 5.047607 5.659132 5.470279 4.988812 3.139336 1.078957 6.049953 4.974835 7.297408 5.443313 7.622350 6.797393 4.821687 5.197238 6.769995 6.917091 6.934117 5.822164 5.365578 3.752344 6.342076 4.166424 0.000000 4.870303 5.437394 6.218392 5.219388 5.820723 2.725172 4.089619 4.289343 2.846615 5.176954 4.028737 5.054670 6.414486 3.888380 3.593664 3.195115 2.887186 2.576875 5.070721 3.238753 3.578042 2.165809 1.082404 3.410091 2.140493 3.877918 3.382822 6.030317 5.152203 7.225706 6.831999 6.369769 4.260429 3.647852 5.407326 3.164012 3.412024 3.995490 0.000000 4.888409 7.068843 8.301788 8.066934 8.990587 2.551504 7.987043 8.342926 7.115225 8.171635 6.669314 8.505468 8.918470 6.220309 5.901179 4.902614 4.524565 3.881219 7.341303 7.233909 7.817154 2.141079 3.395766 1.082865 3.873716 2.158430 3.394352 9.587409 8.348887 9.948057 9.012361 8.567273 6.556266 4.865821 8.880265 4.197505 7.027771 8.149135 4.296572 0.000000 2.873486 7.754555 8.621625 7.396175 7.947464 4.584819 5.642974 5.831465 3.728639 7.312483 6.350338 6.813882 8.565058 6.327121 5.759792 5.617411 5.015988 4.879127 7.440898 4.442783 4.765196 3.390102 2.147380 3.873411 1.082398 3.402572 2.152586 7.677949 6.775305 9.267981 9.116620 8.444614 6.163233 5.923078 7.412018 4.876153 4.402658 4.964602 2.457692 4.956091 0.000000 2.865024 8.998717 10.253449 9.639697 10.515621 4.510116 8.897829 9.243751 7.517889 9.690276 8.305797 9.674443 10.598178 8.000107 7.447167 6.761687 6.133171 5.703189 9.164777 7.858287 8.434836 3.393440 3.877951 2.151629 3.399148 1.082346 2.150377 10.719215 9.457123 11.543072 10.875893 10.232479 7.950446 6.765821 10.244605 5.628175 7.570093 8.670666 4.960193 2.496804 4.293392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3141795 0.1015020 0.0897676 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= 1.03D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.99D-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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79305024755 -1769.79305024754 0.000000000010 -1769.79305024753 0.000000000008 -1769.79305025 3 1.763826163458e+03 -9.595075542413e+03 3.343791923581e+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. PT2286.400S Thu Aug 26 17:23:56 2021 GINC-BELVIS1 PAULAPLA 26-Aug-2021 0 Wavefunction mefentrifluconazole CONF52 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7930502 RMSD=4.462e-10 Dipole=0.0769367,0.9768452,-1.6280307 Quadrupole=-13.3700149,5.0632871,8.3067278,11.4594849,-3.0292268,-4.0206256 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.4365182024 0.9083025383 0.3979195969 0 2.6492719424 -2.9720632157 1.0049537751 0 4.2104759754 -1.8445243509 0.0337489392 0 3.2050070861 -1.0508495193 1.8131102009 0 4.2016954123 0.8265221175 0.1888802802 0 -1.4878641349 -1.9529010682 -1.1126891287 0 1.8043211809 2.6216902108 0.2240450766 0 2.0801625586 2.2287233214 1.4974379987 0 -0.1329749844 2.6131208632 1.2584822279 0 3.3729210218 1.0586134481 -0.9309527539 0 2.1814470741 0.078888621 -1.0352626308 0 2.8253777348 2.5182040232 -0.8100701526 0 4.283596336 0.9526295341 -2.1569246088 0 1.9701763083 -1.0746834626 -0.2526406824 0 1.174056642 0.4128830312 -1.9542223573 0 0.7354530208 -1.7346206279 -0.2968340486 0 -0.0390834974 -0.252366766 -2.0210362558 0 -0.2745447309 -1.2975251955 -1.1366859234 0 3.0203300253 -1.714167505 0.6464334547 0 0.4763763965 2.8321468685 0.105757916 0 0.8900764398 2.2443461914 2.076104596 0 -2.6090985696 -1.2242109774 -0.7516416918 0 -2.5456518267 -0.0551586373 0.0071814396 0 -3.8384285301 -1.7462676223 -1.1491768731 0 -3.7244632078 0.5999896438 0.3580973794 0 -5.0143258675 -1.0951095844 -0.7926373515 0 -4.9485782254 0.0776789762 -0.0438630753 0 3.6676875094 3.1593877285 -0.547230007 0 2.3869076041 2.8806152408 -1.7387652398 0 5.0717518272 1.7066765615 -2.0965480802 0 4.7506187219 -0.0328869175 -2.1618879041 0 3.726930944 1.0835716966 -3.0868202275 0 1.3315740299 1.2435872871 -2.6311135967 0 0.5468679095 -2.595224083 0.3285124576 0 3.7193377604 1.0806827885 0.9930081725 0 -0.8103422055 0.0525848813 -2.7175712772 0 0.0100347675 3.1362088491 -0.8180767637 0 0.7598925748 1.9849409231 3.1152916686 0 -1.5981628314 0.3553111765 0.3318008472 0 -3.8602548459 -2.6580533457 -1.7329288403 0 -3.6802291409 1.5075669781 0.9462574119 0 -5.9742955243 -1.4915534424 -1.0972073712 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/CONF5 #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 CONF52 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 2717.7173123842 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 -0.0529072582 0.000000 9.898349 0.000000 11.003143 2.156836 0.000000 9.939821 2.157086 2.192490 0.000000 10.640581 4.183927 2.675562 2.675077 0.000000 5.912495 4.758046 5.813531 5.603306 6.464547 0.000000 8.418869 5.710853 5.076698 4.239646 2.995208 5.792428 0.000000 8.688285 5.254960 4.824103 3.481454 2.859964 6.085192 1.360897 0.000000 6.586473 6.244954 6.343196 4.987426 4.808882 5.320407 2.196190 2.258946 0.000000 9.900181 4.529653 3.171807 3.465243 1.412360 5.720968 2.497546 2.989559 4.416042 0.000000 8.775606 3.699953 2.993203 3.230667 2.477677 4.194998 2.862502 3.323646 4.127971 1.546076 0.000000 9.478066 5.785184 4.654452 4.445597 2.398737 6.219840 1.456935 2.442077 3.611062 1.563592 2.532907 0.000000 11.020438 5.298274 3.553655 4.575856 2.350619 6.545402 3.821202 4.453976 5.824804 1.530872 2.537830 2.528130 0.000000 8.661869 2.375450 2.386130 2.406803 2.964659 3.670013 3.730672 3.739969 4.506289 2.641733 1.409915 3.735095 3.617763 0.000000 7.981157 4.731897 4.274080 4.523281 3.732370 3.659363 3.165582 4.004031 4.107414 2.509791 1.403878 2.910038 3.162539 2.396256 0.000000 7.674953 2.624618 3.492442 3.319353 4.337074 2.378320 4.515666 4.553653 4.698514 3.893649 2.434131 4.766310 4.823958 1.400718 2.747923 0.000000 6.937267 4.876538 4.981552 5.085507 4.902238 2.411613 4.086409 4.798612 4.356039 3.814279 2.451986 4.165050 4.489548 2.800099 1.385182 2.402053 0.000000 6.722396 3.992418 4.667391 4.568307 5.128882 1.379216 4.640423 4.991762 4.588031 4.347151 2.817214 4.927067 5.184663 2.422801 2.385856 1.384377 1.389199 0.000000 9.816878 1.359604 1.344925 1.354707 2.839029 4.845134 4.522914 4.141801 5.389189 3.209483 2.597475 4.480221 4.070192 1.523186 3.833599 2.472010 4.314194 3.769523 0.000000 7.181549 6.262498 5.984976 5.043624 4.231719 5.314089 1.349712 2.207493 1.322140 3.551079 3.433602 2.540691 4.811158 4.198001 3.253170 4.591793 3.781954 4.377413 5.237653 0.000000 7.634154 5.608303 5.649348 4.035639 4.066775 5.782724 2.099609 1.323406 1.360564 4.075889 4.004679 3.485742 5.577010 4.195906 4.436038 4.635399 4.887072 4.921709 4.717178 2.097361 0.000000 4.529707 5.813009 6.892621 6.357030 7.174748 1.385103 5.934745 6.242618 4.989680 6.405310 4.972709 6.598683 7.363606 4.608809 4.294012 3.413707 3.026685 2.367230 5.821094 5.168107 5.680780 0.000000 4.027378 6.040788 6.989120 6.109244 6.807134 2.444269 5.112222 5.369836 3.808737 6.095087 4.842533 6.011493 7.234475 4.636771 4.231123 3.698468 3.230394 2.830165 5.843039 4.180778 4.623029 1.395178 0.000000 4.023720 6.945006 8.135959 7.672596 8.547119 2.359911 7.266734 7.604922 6.207373 7.740707 6.291508 7.918777 8.617824 5.915631 5.516796 4.652635 4.174554 3.592046 7.089980 6.415160 6.977550 1.393495 2.422454 0.000000 2.729814 7.335018 8.309279 7.270481 7.931201 3.699032 5.888353 6.135516 4.214520 7.228060 6.090384 6.924202 8.401114 5.967114 5.420086 5.076435 4.468648 4.211517 7.136575 4.763744 5.191284 2.408997 1.393541 2.791019 0.000000 2.730150 8.092282 9.292013 8.622605 9.465257 3.643374 7.832126 8.162357 6.464182 8.660460 7.294949 8.632340 9.617997 7.005375 6.474519 5.806441 5.193478 4.756560 8.185955 6.810159 7.365026 2.409038 2.795632 1.390634 2.421012 0.000000 1.760418 8.253985 9.358908 8.438180 9.183814 4.152371 7.221178 7.510379 5.595945 8.425943 7.198620 8.183986 9.511236 7.017171 6.422499 5.971318 5.302950 4.993199 8.196995 6.086018 6.578647 2.769302 2.407137 2.404357 1.390266 1.392989 0.000000 10.394983 6.406336 5.066685 4.848853 2.503854 7.282510 2.087132 2.750825 4.243117 2.155779 3.454933 1.090728 2.800043 4.571180 3.967507 5.710693 5.249031 5.979358 5.059194 3.273827 3.928652 7.658705 7.017568 8.987189 7.874899 9.671522 9.164625 0.000000 9.290225 6.469210 5.366018 5.361112 3.350906 6.226452 2.063752 3.315429 3.924902 2.223617 2.895998 1.089070 2.736679 4.245777 2.758103 5.109488 3.972491 4.990259 5.215594 2.656077 4.147116 6.540955 5.999770 7.778848 6.851784 8.454573 8.033586 1.771403 0.000000 11.802544 6.113782 4.229774 5.135573 2.599010 7.575556 4.110779 4.705197 6.258358 2.159774 3.482798 2.712895 1.092438 4.555846 4.109280 5.821081 5.473956 6.207210 4.840915 5.218650 5.931823 8.330326 8.096578 9.602690 9.199100 10.548893 10.357324 2.546007 2.952038 0.000000 11.514794 4.804508 2.897345 4.384720 2.562423 6.611047 4.628188 5.063288 6.523019 2.145839 2.807565 3.470163 1.090586 3.530074 3.610212 4.742982 4.796797 5.282293 3.702333 5.623147 6.168481 7.587719 7.611893 8.816631 8.864416 9.917525 9.928377 3.737710 3.775534 1.770163 0.000000 10.745689 5.861070 4.306450 5.370054 3.319893 6.349130 4.126023 5.003863 6.009996 2.184882 2.758042 2.838055 1.091663 3.972005 2.872241 4.967411 4.135637 5.048213 4.718454 4.880182 6.004243 7.136119 7.086244 8.306450 8.223417 9.296209 9.248560 3.280555 2.615775 1.782538 1.774800 0.000000 8.344502 5.720928 4.992595 5.340910 4.045232 4.524642 3.205400 4.309967 4.376012 2.663055 2.150709 2.678114 3.003989 3.382207 1.083080 3.830658 2.118673 3.357109 4.726788 3.278010 4.832633 5.015112 4.866233 6.153397 5.908732 7.008562 6.891554 3.670189 2.142399 3.806461 3.679596 2.443565 0.000000 7.813271 2.240465 3.751328 3.413917 5.008554 2.574835 5.367336 5.194983 5.334219 4.787834 3.417983 5.712716 5.720822 2.162311 3.827917 1.080398 3.369377 2.122627 2.644872 5.432398 5.156870 3.606457 4.014831 4.704797 5.334279 5.868066 6.122336 6.604695 6.135487 6.697898 5.517172 5.942292 4.910359 0.000000 10.174736 4.191650 3.117408 2.341054 0.971539 6.383694 2.575519 2.063817 4.154414 1.955024 2.735431 2.473201 3.202634 3.042501 3.951023 4.300371 4.998721 5.112980 2.901709 3.790994 3.245294 6.957402 6.442987 8.348679 7.486277 9.176028 8.787143 2.587666 3.532381 3.430197 3.500992 4.079836 4.343065 4.900858 0.000000 6.487865 5.913934 6.031368 6.153671 5.845251 2.656437 4.699987 5.554899 4.777465 4.658733 3.432442 4.789186 5.203135 3.883027 2.156468 3.382832 1.083050 2.146876 5.395553 4.165669 5.538463 2.954761 3.232211 3.855520 4.272176 4.764037 4.926900 5.866460 4.379295 6.141720 5.589309 4.667561 2.452298 4.258114 5.945030 0.000000 6.928222 6.899275 6.570922 5.887483 4.890668 5.313148 2.137805 3.235826 2.146199 3.954510 3.756249 2.882386 4.982355 4.679048 3.172109 4.952061 3.596105 4.454267 5.893456 1.078610 3.153756 5.086997 4.171020 6.225662 4.665005 6.568782 5.877232 3.667740 2.561742 5.412858 5.858509 4.814129 2.935232 5.869598 4.611306 3.713467 0.000000 7.767341 5.709218 6.005600 4.109779 4.663885 6.199583 3.139361 2.102378 2.153965 4.904905 4.783404 4.467557 6.424828 4.708403 5.323802 5.047607 5.659132 5.470279 4.988812 3.139336 1.078957 6.049953 4.974835 7.297408 5.443313 7.622350 6.797393 4.821687 5.197238 6.769995 6.917091 6.934117 5.822164 5.365578 3.752344 6.342076 4.166424 0.000000 4.870303 5.437394 6.218392 5.219388 5.820723 2.725172 4.089619 4.289343 2.846615 5.176954 4.028737 5.054670 6.414486 3.888380 3.593664 3.195115 2.887186 2.576875 5.070721 3.238753 3.578042 2.165809 1.082404 3.410091 2.140493 3.877918 3.382822 6.030317 5.152203 7.225706 6.831999 6.369769 4.260429 3.647852 5.407326 3.164012 3.412024 3.995490 0.000000 4.888409 7.068843 8.301788 8.066934 8.990587 2.551504 7.987043 8.342926 7.115225 8.171635 6.669314 8.505468 8.918470 6.220309 5.901179 4.902614 4.524565 3.881219 7.341303 7.233909 7.817154 2.141079 3.395766 1.082865 3.873716 2.158430 3.394352 9.587409 8.348887 9.948057 9.012361 8.567273 6.556266 4.865821 8.880265 4.197505 7.027771 8.149135 4.296572 0.000000 2.873486 7.754555 8.621625 7.396175 7.947464 4.584819 5.642974 5.831465 3.728639 7.312483 6.350338 6.813882 8.565058 6.327121 5.759792 5.617411 5.015988 4.879127 7.440898 4.442783 4.765196 3.390102 2.147380 3.873411 1.082398 3.402572 2.152586 7.677949 6.775305 9.267981 9.116620 8.444614 6.163233 5.923078 7.412018 4.876153 4.402658 4.964602 2.457692 4.956091 0.000000 2.865024 8.998717 10.253449 9.639697 10.515621 4.510116 8.897829 9.243751 7.517889 9.690276 8.305797 9.674443 10.598178 8.000107 7.447167 6.761687 6.133171 5.703189 9.164777 7.858287 8.434836 3.393440 3.877951 2.151629 3.399148 1.082346 2.150377 10.719215 9.457123 11.543072 10.875893 10.232479 7.950446 6.765821 10.244605 5.628175 7.570093 8.670666 4.960193 2.496804 4.293392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3141795 0.1015020 0.0897676 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= 1.03D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.99D-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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79305024755 -1769.79305024752 0.000000000035 -1769.79305024766 -0.000000000141 -1769.79305025 3 1.763826163458e+03 -9.595075542413e+03 3.343791923581e+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 4.2382 292.54 0.0042 0.000 102 103 0.69862 -1769.63730060 2 Singlet-A 4.5426 272.94 0.1018 0.000 102 104 0.69164 3 Singlet-A 4.8993 253.07 0.0181 0.000 100 107 -0.18613 100 108 -0.11392 102 105 0.55892 102 106 0.31836 4 Singlet-A 5.0458 245.72 0.0450 0.000 97 104 0.12703 98 104 -0.16395 99 103 0.10548 99 104 -0.17748 100 103 0.14129 101 103 0.55814 101 104 0.17086 102 105 -0.13049 5 Singlet-A 5.1840 239.17 0.0010 0.000 102 105 -0.34977 102 106 0.59968 6 Singlet-A 5.3340 232.44 0.0099 0.000 100 103 0.52234 101 103 -0.20412 101 104 0.20344 102 107 -0.33503 7 Singlet-A 5.4410 227.87 0.0394 0.000 100 103 0.26158 102 107 0.47408 102 108 -0.40108 102 109 0.14064 8 Singlet-A 5.4453 227.69 0.0166 0.000 98 103 -0.26162 99 103 0.57731 100 103 -0.18349 101 104 0.16121 9 Singlet-A 5.5068 225.15 0.2324 0.000 98 103 -0.16303 99 103 0.11599 100 103 0.26747 100 104 -0.12553 100 105 0.11051 101 104 -0.20198 102 107 0.22566 102 108 0.48995 10 Singlet-A 5.6412 219.78 0.0098 0.000 98 103 0.37375 100 104 -0.27071 101 103 -0.16205 101 104 0.42171 102 107 0.14290 102 108 0.15293 PT62121.900S Thu Aug 26 18:07:06 2021 GINC-BELVIS1 PAULAPLA 26-Aug-2021 0 Electronic spectrum mefentrifluconazole CONF52 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7930502 RMSD=4.488e-10 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.4365182024 0.9083025383 0.3979195969 0 2.6492719424 -2.9720632157 1.0049537751 0 4.2104759754 -1.8445243509 0.0337489392 0 3.2050070861 -1.0508495193 1.8131102009 0 4.2016954123 0.8265221175 0.1888802802 0 -1.4878641349 -1.9529010682 -1.1126891287 0 1.8043211809 2.6216902108 0.2240450766 0 2.0801625586 2.2287233214 1.4974379987 0 -0.1329749844 2.6131208632 1.2584822279 0 3.3729210218 1.0586134481 -0.9309527539 0 2.1814470741 0.078888621 -1.0352626308 0 2.8253777348 2.5182040232 -0.8100701526 0 4.283596336 0.9526295341 -2.1569246088 0 1.9701763083 -1.0746834626 -0.2526406824 0 1.174056642 0.4128830312 -1.9542223573 0 0.7354530208 -1.7346206279 -0.2968340486 0 -0.0390834974 -0.252366766 -2.0210362558 0 -0.2745447309 -1.2975251955 -1.1366859234 0 3.0203300253 -1.714167505 0.6464334547 0 0.4763763965 2.8321468685 0.105757916 0 0.8900764398 2.2443461914 2.076104596 0 -2.6090985696 -1.2242109774 -0.7516416918 0 -2.5456518267 -0.0551586373 0.0071814396 0 -3.8384285301 -1.7462676223 -1.1491768731 0 -3.7244632078 0.5999896438 0.3580973794 0 -5.0143258675 -1.0951095844 -0.7926373515 0 -4.9485782254 0.0776789762 -0.0438630753 0 3.6676875094 3.1593877285 -0.547230007 0 2.3869076041 2.8806152408 -1.7387652398 0 5.0717518272 1.7066765615 -2.0965480802 0 4.7506187219 -0.0328869175 -2.1618879041 0 3.726930944 1.0835716966 -3.0868202275 0 1.3315740299 1.2435872871 -2.6311135967 0 0.5468679095 -2.595224083 0.3285124576 0 3.7193377604 1.0806827885 0.9930081725 0 -0.8103422055 0.0525848813 -2.7175712772 0 0.0100347675 3.1362088491 -0.8180767637 0 0.7598925748 1.9849409231 3.1152916686 0 -1.5981628314 0.3553111765 0.3318008472 0 -3.8602548459 -2.6580533457 -1.7329288403 0 -3.6802291409 1.5075669781 0.9462574119 0 -5.9742955243 -1.4915534424 -1.0972073712 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/CONF5 #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 CONF52 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 2717.7173123842 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 -0.0529072582 0.000000 9.898349 0.000000 11.003143 2.156836 0.000000 9.939821 2.157086 2.192490 0.000000 10.640581 4.183927 2.675562 2.675077 0.000000 5.912495 4.758046 5.813531 5.603306 6.464547 0.000000 8.418869 5.710853 5.076698 4.239646 2.995208 5.792428 0.000000 8.688285 5.254960 4.824103 3.481454 2.859964 6.085192 1.360897 0.000000 6.586473 6.244954 6.343196 4.987426 4.808882 5.320407 2.196190 2.258946 0.000000 9.900181 4.529653 3.171807 3.465243 1.412360 5.720968 2.497546 2.989559 4.416042 0.000000 8.775606 3.699953 2.993203 3.230667 2.477677 4.194998 2.862502 3.323646 4.127971 1.546076 0.000000 9.478066 5.785184 4.654452 4.445597 2.398737 6.219840 1.456935 2.442077 3.611062 1.563592 2.532907 0.000000 11.020438 5.298274 3.553655 4.575856 2.350619 6.545402 3.821202 4.453976 5.824804 1.530872 2.537830 2.528130 0.000000 8.661869 2.375450 2.386130 2.406803 2.964659 3.670013 3.730672 3.739969 4.506289 2.641733 1.409915 3.735095 3.617763 0.000000 7.981157 4.731897 4.274080 4.523281 3.732370 3.659363 3.165582 4.004031 4.107414 2.509791 1.403878 2.910038 3.162539 2.396256 0.000000 7.674953 2.624618 3.492442 3.319353 4.337074 2.378320 4.515666 4.553653 4.698514 3.893649 2.434131 4.766310 4.823958 1.400718 2.747923 0.000000 6.937267 4.876538 4.981552 5.085507 4.902238 2.411613 4.086409 4.798612 4.356039 3.814279 2.451986 4.165050 4.489548 2.800099 1.385182 2.402053 0.000000 6.722396 3.992418 4.667391 4.568307 5.128882 1.379216 4.640423 4.991762 4.588031 4.347151 2.817214 4.927067 5.184663 2.422801 2.385856 1.384377 1.389199 0.000000 9.816878 1.359604 1.344925 1.354707 2.839029 4.845134 4.522914 4.141801 5.389189 3.209483 2.597475 4.480221 4.070192 1.523186 3.833599 2.472010 4.314194 3.769523 0.000000 7.181549 6.262498 5.984976 5.043624 4.231719 5.314089 1.349712 2.207493 1.322140 3.551079 3.433602 2.540691 4.811158 4.198001 3.253170 4.591793 3.781954 4.377413 5.237653 0.000000 7.634154 5.608303 5.649348 4.035639 4.066775 5.782724 2.099609 1.323406 1.360564 4.075889 4.004679 3.485742 5.577010 4.195906 4.436038 4.635399 4.887072 4.921709 4.717178 2.097361 0.000000 4.529707 5.813009 6.892621 6.357030 7.174748 1.385103 5.934745 6.242618 4.989680 6.405310 4.972709 6.598683 7.363606 4.608809 4.294012 3.413707 3.026685 2.367230 5.821094 5.168107 5.680780 0.000000 4.027378 6.040788 6.989120 6.109244 6.807134 2.444269 5.112222 5.369836 3.808737 6.095087 4.842533 6.011493 7.234475 4.636771 4.231123 3.698468 3.230394 2.830165 5.843039 4.180778 4.623029 1.395178 0.000000 4.023720 6.945006 8.135959 7.672596 8.547119 2.359911 7.266734 7.604922 6.207373 7.740707 6.291508 7.918777 8.617824 5.915631 5.516796 4.652635 4.174554 3.592046 7.089980 6.415160 6.977550 1.393495 2.422454 0.000000 2.729814 7.335018 8.309279 7.270481 7.931201 3.699032 5.888353 6.135516 4.214520 7.228060 6.090384 6.924202 8.401114 5.967114 5.420086 5.076435 4.468648 4.211517 7.136575 4.763744 5.191284 2.408997 1.393541 2.791019 0.000000 2.730150 8.092282 9.292013 8.622605 9.465257 3.643374 7.832126 8.162357 6.464182 8.660460 7.294949 8.632340 9.617997 7.005375 6.474519 5.806441 5.193478 4.756560 8.185955 6.810159 7.365026 2.409038 2.795632 1.390634 2.421012 0.000000 1.760418 8.253985 9.358908 8.438180 9.183814 4.152371 7.221178 7.510379 5.595945 8.425943 7.198620 8.183986 9.511236 7.017171 6.422499 5.971318 5.302950 4.993199 8.196995 6.086018 6.578647 2.769302 2.407137 2.404357 1.390266 1.392989 0.000000 10.394983 6.406336 5.066685 4.848853 2.503854 7.282510 2.087132 2.750825 4.243117 2.155779 3.454933 1.090728 2.800043 4.571180 3.967507 5.710693 5.249031 5.979358 5.059194 3.273827 3.928652 7.658705 7.017568 8.987189 7.874899 9.671522 9.164625 0.000000 9.290225 6.469210 5.366018 5.361112 3.350906 6.226452 2.063752 3.315429 3.924902 2.223617 2.895998 1.089070 2.736679 4.245777 2.758103 5.109488 3.972491 4.990259 5.215594 2.656077 4.147116 6.540955 5.999770 7.778848 6.851784 8.454573 8.033586 1.771403 0.000000 11.802544 6.113782 4.229774 5.135573 2.599010 7.575556 4.110779 4.705197 6.258358 2.159774 3.482798 2.712895 1.092438 4.555846 4.109280 5.821081 5.473956 6.207210 4.840915 5.218650 5.931823 8.330326 8.096578 9.602690 9.199100 10.548893 10.357324 2.546007 2.952038 0.000000 11.514794 4.804508 2.897345 4.384720 2.562423 6.611047 4.628188 5.063288 6.523019 2.145839 2.807565 3.470163 1.090586 3.530074 3.610212 4.742982 4.796797 5.282293 3.702333 5.623147 6.168481 7.587719 7.611893 8.816631 8.864416 9.917525 9.928377 3.737710 3.775534 1.770163 0.000000 10.745689 5.861070 4.306450 5.370054 3.319893 6.349130 4.126023 5.003863 6.009996 2.184882 2.758042 2.838055 1.091663 3.972005 2.872241 4.967411 4.135637 5.048213 4.718454 4.880182 6.004243 7.136119 7.086244 8.306450 8.223417 9.296209 9.248560 3.280555 2.615775 1.782538 1.774800 0.000000 8.344502 5.720928 4.992595 5.340910 4.045232 4.524642 3.205400 4.309967 4.376012 2.663055 2.150709 2.678114 3.003989 3.382207 1.083080 3.830658 2.118673 3.357109 4.726788 3.278010 4.832633 5.015112 4.866233 6.153397 5.908732 7.008562 6.891554 3.670189 2.142399 3.806461 3.679596 2.443565 0.000000 7.813271 2.240465 3.751328 3.413917 5.008554 2.574835 5.367336 5.194983 5.334219 4.787834 3.417983 5.712716 5.720822 2.162311 3.827917 1.080398 3.369377 2.122627 2.644872 5.432398 5.156870 3.606457 4.014831 4.704797 5.334279 5.868066 6.122336 6.604695 6.135487 6.697898 5.517172 5.942292 4.910359 0.000000 10.174736 4.191650 3.117408 2.341054 0.971539 6.383694 2.575519 2.063817 4.154414 1.955024 2.735431 2.473201 3.202634 3.042501 3.951023 4.300371 4.998721 5.112980 2.901709 3.790994 3.245294 6.957402 6.442987 8.348679 7.486277 9.176028 8.787143 2.587666 3.532381 3.430197 3.500992 4.079836 4.343065 4.900858 0.000000 6.487865 5.913934 6.031368 6.153671 5.845251 2.656437 4.699987 5.554899 4.777465 4.658733 3.432442 4.789186 5.203135 3.883027 2.156468 3.382832 1.083050 2.146876 5.395553 4.165669 5.538463 2.954761 3.232211 3.855520 4.272176 4.764037 4.926900 5.866460 4.379295 6.141720 5.589309 4.667561 2.452298 4.258114 5.945030 0.000000 6.928222 6.899275 6.570922 5.887483 4.890668 5.313148 2.137805 3.235826 2.146199 3.954510 3.756249 2.882386 4.982355 4.679048 3.172109 4.952061 3.596105 4.454267 5.893456 1.078610 3.153756 5.086997 4.171020 6.225662 4.665005 6.568782 5.877232 3.667740 2.561742 5.412858 5.858509 4.814129 2.935232 5.869598 4.611306 3.713467 0.000000 7.767341 5.709218 6.005600 4.109779 4.663885 6.199583 3.139361 2.102378 2.153965 4.904905 4.783404 4.467557 6.424828 4.708403 5.323802 5.047607 5.659132 5.470279 4.988812 3.139336 1.078957 6.049953 4.974835 7.297408 5.443313 7.622350 6.797393 4.821687 5.197238 6.769995 6.917091 6.934117 5.822164 5.365578 3.752344 6.342076 4.166424 0.000000 4.870303 5.437394 6.218392 5.219388 5.820723 2.725172 4.089619 4.289343 2.846615 5.176954 4.028737 5.054670 6.414486 3.888380 3.593664 3.195115 2.887186 2.576875 5.070721 3.238753 3.578042 2.165809 1.082404 3.410091 2.140493 3.877918 3.382822 6.030317 5.152203 7.225706 6.831999 6.369769 4.260429 3.647852 5.407326 3.164012 3.412024 3.995490 0.000000 4.888409 7.068843 8.301788 8.066934 8.990587 2.551504 7.987043 8.342926 7.115225 8.171635 6.669314 8.505468 8.918470 6.220309 5.901179 4.902614 4.524565 3.881219 7.341303 7.233909 7.817154 2.141079 3.395766 1.082865 3.873716 2.158430 3.394352 9.587409 8.348887 9.948057 9.012361 8.567273 6.556266 4.865821 8.880265 4.197505 7.027771 8.149135 4.296572 0.000000 2.873486 7.754555 8.621625 7.396175 7.947464 4.584819 5.642974 5.831465 3.728639 7.312483 6.350338 6.813882 8.565058 6.327121 5.759792 5.617411 5.015988 4.879127 7.440898 4.442783 4.765196 3.390102 2.147380 3.873411 1.082398 3.402572 2.152586 7.677949 6.775305 9.267981 9.116620 8.444614 6.163233 5.923078 7.412018 4.876153 4.402658 4.964602 2.457692 4.956091 0.000000 2.865024 8.998717 10.253449 9.639697 10.515621 4.510116 8.897829 9.243751 7.517889 9.690276 8.305797 9.674443 10.598178 8.000107 7.447167 6.761687 6.133171 5.703189 9.164777 7.858287 8.434836 3.393440 3.877951 2.151629 3.399148 1.082346 2.150377 10.719215 9.457123 11.543072 10.875893 10.232479 7.950446 6.765821 10.244605 5.628175 7.570093 8.670666 4.960193 2.496804 4.293392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3141795 0.1015020 0.0897676 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= 1.09D-06 NBF= 1196 NBsUse= 1189 1.00D-06 EigRej= 8.94D-07 NBFU= 1189 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1328 1328 1328 1328 1328 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.79754371017 -1769.88729441254 -0.089750702362 -1769.88701179811 0.000282614425 -1769.88805058962 -0.001038791505 -1769.88809204614 -0.000041456527 -1769.88810713122 -0.000015085073 -1769.88810960444 -0.000002473220 -1769.88810967857 -0.000000074138 -1769.88810970291 -0.000000024334 -1769.88810970397 -0.000000001064 -1769.88810970422 -0.000000000246 -1769.88810970428 -0.000000000058 -1769.88810970 12 1.763362782381e+03 -9.595304140096e+03 3.344388842885e+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. PT57859S Thu Aug 26 18:47:19 2021 GINC-BELVIS1 PAULAPLA 26-Aug-2021 0 Single Point mefentrifluconazole CONF52 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8881097 RMSD=4.446e-09 Dipole=0.143685,0.9193708,-1.5767119 Quadrupole=-13.1617518,5.0657293,8.0960225,11.1810015,-2.8589136,-3.8809443 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.4365182024 0.9083025383 0.3979195969 0 2.6492719424 -2.9720632157 1.0049537751 0 4.2104759754 -1.8445243509 0.0337489392 0 3.2050070861 -1.0508495193 1.8131102009 0 4.2016954123 0.8265221175 0.1888802802 0 -1.4878641349 -1.9529010682 -1.1126891287 0 1.8043211809 2.6216902108 0.2240450766 0 2.0801625586 2.2287233214 1.4974379987 0 -0.1329749844 2.6131208632 1.2584822279 0 3.3729210218 1.0586134481 -0.9309527539 0 2.1814470741 0.078888621 -1.0352626308 0 2.8253777348 2.5182040232 -0.8100701526 0 4.283596336 0.9526295341 -2.1569246088 0 1.9701763083 -1.0746834626 -0.2526406824 0 1.174056642 0.4128830312 -1.9542223573 0 0.7354530208 -1.7346206279 -0.2968340486 0 -0.0390834974 -0.252366766 -2.0210362558 0 -0.2745447309 -1.2975251955 -1.1366859234 0 3.0203300253 -1.714167505 0.6464334547 0 0.4763763965 2.8321468685 0.105757916 0 0.8900764398 2.2443461914 2.076104596 0 -2.6090985696 -1.2242109774 -0.7516416918 0 -2.5456518267 -0.0551586373 0.0071814396 0 -3.8384285301 -1.7462676223 -1.1491768731 0 -3.7244632078 0.5999896438 0.3580973794 0 -5.0143258675 -1.0951095844 -0.7926373515 0 -4.9485782254 0.0776789762 -0.0438630753 0 3.6676875094 3.1593877285 -0.547230007 0 2.3869076041 2.8806152408 -1.7387652398 0 5.0717518272 1.7066765615 -2.0965480802 0 4.7506187219 -0.0328869175 -2.1618879041 0 3.726930944 1.0835716966 -3.0868202275 0 1.3315740299 1.2435872871 -2.6311135967 0 0.5468679095 -2.595224083 0.3285124576 0 3.7193377604 1.0806827885 0.9930081725 0 -0.8103422055 0.0525848813 -2.7175712772 0 0.0100347675 3.1362088491 -0.8180767637 0 0.7598925748 1.9849409231 3.1152916686 0 -1.5981628314 0.3553111765 0.3318008472 0 -3.8602548459 -2.6580533457 -1.7329288403 0 -3.6802291409 1.5075669781 0.9462574119 0 -5.9742955243 -1.4915534424 -1.0972073712