Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization mefentrifluconazole CONF55 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-2615062/Gau-19646.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615062/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/gas/CONF55/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 CONF55 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7283 1.337 1.3423 1.3293 1.3922 0.9694 1.3613 1.3663 1.3382 1.4429 1.3381 1.3114 1.31 1.3471 1.5384 1.5543 1.5261 1.4052 1.3952 1.0912 1.0883 1.0889 1.0891 1.0907 1.3926 1.5164 1.3809 1.0828 1.3838 1.0806 1.3804 1.0819 1.0787 1.0782 1.3876 1.3897 1.3841 1.0819 1.386 1.0832 1.3861 1.081 1.385 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 109.2897 118.5873 119.8458 109.2054 129.684 103.1213 102.7652 114.4749 108.163 106.4383 107.7969 110.4763 109.401 127.3068 115.8764 116.7407 110.8468 109.4342 107.639 108.5887 112.6681 107.5779 109.6546 112.2297 110.408 107.9332 107.9974 108.4936 119.6961 124.8091 115.4227 123.4816 119.2514 117.2475 121.4012 120.37 118.2276 118.5296 121.0463 120.4132 121.2752 118.974 119.6827 105.3729 109.1049 113.212 105.8636 110.6595 112.1585 110.4183 123.2158 126.3634 114.4778 121.9108 123.6104 116.8151 122.8356 120.3134 119.9922 119.6794 120.3281 119.5206 121.5555 118.9227 119.7008 120.044 120.2532 120.057 119.5982 120.3434 119.7479 119.8385 120.4135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -75.7676 44.4155 161.8858 57.353 -125.6576 -151.2294 30.9468 -169.149 -0.7842 58.1569 -61.5833 -178.2138 -107.5147 132.7452 16.1146 1.1687 -179.3806 168.0301 -12.5191 0.1724 -179.4826 -0.9857 179.585 0.5031 -179.8485 -4.3982 172.3038 -124.7847 51.9173 115.7255 -67.5725 -72.6972 47.5477 166.6101 51.5833 171.8282 -69.1094 171.7534 -68.0017 51.0607 59.1861 179.1319 -59.6917 -65.6518 54.294 175.4704 175.8322 -64.2221 56.9543 169.9272 -13.3077 -6.7501 170.015 -170.9786 7.3735 6.0843 -175.5636 2.0349 -178.3854 -175.0246 4.5551 76.2983 -165.6689 -47.7003 -106.8129 11.2198 129.1885 -0.3984 178.4033 -178.7812 0.0206 -179.1578 3.8738 1.2537 -175.7147 178.3039 -4.6577 -0.5056 176.5327 -177.7951 2.0106 0.0868 179.8925 178.0326 -1.5758 0.2824 -179.326 -0.4685 -179.9581 179.727 0.2375 -0.2684 -179.8503 179.3504 -0.2315 -179.6078 0.4839 -0.1193 179.9724 179.9776 -0.1142 -0.4437 179.4646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2747.0232479477 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= 1.41D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.26D-07 NBFU= 688 Berny optimization. local minimum Step number 42 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00318 0.00418 0.00751 0.00955 0.01012 0.01559 0.01727 0.01764 0.01831 0.02176 0.02230 0.02251 0.02257 0.02274 0.02276 0.02279 0.02281 0.02287 0.02291 0.02298 0.02373 0.02428 0.02577 0.02633 0.02646 0.02798 0.04022 0.04755 0.05129 0.05432 0.05575 0.05791 0.05942 0.06666 0.07394 0.08185 0.08350 0.09470 0.11056 0.11598 0.12982 0.14867 0.15439 0.15855 0.15888 0.15990 0.15998 0.16001 0.16023 0.16044 0.16051 0.16129 0.16563 0.17064 0.17994 0.20364 0.20955 0.21895 0.22026 0.22883 0.23237 0.23716 0.23968 0.24149 0.24900 0.25221 0.25575 0.25835 0.26361 0.26923 0.28525 0.28754 0.30096 0.30322 0.31210 0.32073 0.33391 0.34281 0.34701 0.34762 0.34929 0.34985 0.35226 0.35741 0.35760 0.35792 0.35864 0.35876 0.35982 0.36169 0.36340 0.36792 0.37536 0.39664 0.41729 0.41873 0.43414 0.43670 0.44220 0.45553 0.46107 0.47642 0.47741 0.48214 0.48715 0.48795 0.48882 0.51324 0.51813 0.53056 0.53529 0.54837 0.55815 0.56291 0.57324 0.59678 0.61684 0.70507 0.81955 -3.61764516e-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 3.32672 2.56008 2.56922 2.54154 2.66898 1.83593 2.60633 2.61746 2.57173 2.75320 2.55058 2.50087 2.49848 2.57110 2.92165 2.95478 2.89293 2.66432 2.65299 2.06117 2.05804 2.06091 2.06294 2.06441 2.64701 2.87839 2.61759 2.04672 2.61606 2.04166 2.62524 2.04667 2.03828 2.03893 2.63332 2.63651 2.62793 2.04632 2.63340 2.04545 2.63236 2.04534 2.62723 2.04544 1.89857 2.05629 2.09622 1.90336 2.26320 1.79614 1.79495 1.98408 1.87295 1.84885 1.90376 1.93966 1.91228 2.20998 2.03348 2.03809 1.94610 1.90542 1.87494 1.87230 1.96678 1.89738 1.89752 1.95039 1.91465 1.89957 1.89129 1.90940 2.09448 2.17466 2.01369 2.14810 2.07968 2.05510 2.11005 2.10700 2.06612 2.07039 2.11704 2.09499 2.07289 2.11491 2.09448 1.83705 1.89562 1.97875 1.84626 1.93470 1.96264 1.92965 2.14648 2.20705 2.00053 2.12562 2.15703 2.02942 2.14808 2.10505 2.09140 2.07947 2.11232 2.08568 2.11843 2.07908 2.08533 2.10171 2.09614 2.08907 2.09033 2.10377 2.08546 2.08792 2.10980 -1.22939 0.87719 2.91896 2.07394 -1.11348 2.78263 -0.39733 -2.95980 -0.01368 0.97461 -1.09103 3.13759 -1.92616 2.29139 0.23682 0.01695 -3.12404 2.93848 -0.20251 0.00646 -3.13240 -0.01209 3.12887 0.00330 -3.14108 -0.15525 2.92270 -2.24443 0.83352 1.92861 -1.27663 -1.28672 0.79866 2.88631 0.86993 2.95531 -1.24022 2.99673 -1.20107 0.88658 1.01013 3.10711 -1.05524 -1.15278 0.94420 3.06503 3.02528 -1.16093 0.95991 2.94533 -0.22636 -0.13247 2.97902 -2.97063 0.14340 0.11375 -3.05540 0.03913 -3.09695 -3.07504 0.07207 1.34600 -2.87558 -0.81288 -1.82444 0.23717 2.29986 0.00270 3.10239 -3.11169 -0.01201 -3.10455 0.08232 0.03165 -3.06467 3.08550 -0.10248 -0.01473 3.08047 3.10909 -0.03137 0.00485 -3.13561 -3.11202 0.02814 -0.01040 3.12976 0.00393 3.14039 -3.13882 -0.00236 0.00713 -3.14103 -3.13307 0.00195 3.13410 -0.00719 -0.00238 3.13952 -3.13967 0.00162 0.00855 -3.13335 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 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 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00004 -0.00009 -0.00008 0.00002 0.00002 0.00005 0.00005 0.00007 0.00004 0.00005 0.00003 0.00005 0.00006 0.00003 0.00006 0.00007 0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00003 -0.00000 0.00005 0.00002 -0.00007 -0.00004 -0.00003 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -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 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00040 0.00041 -0.00023 -0.00023 -0.00002 -0.00006 -0.00011 -0.00014 -0.00012 -0.00006 -0.00009 -0.00007 0.00003 -0.00001 -0.00001 -0.00005 0.00007 0.00002 0.00001 0.00005 -0.00005 0.00000 -0.00010 -0.00006 -0.00013 -0.00009 -0.00011 -0.00007 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00003 -0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00006 -0.00004 -0.00000 0.00001 0.00003 0.00005 0.00005 0.00002 0.00003 -0.00000 0.00005 0.00005 0.00003 0.00007 0.00007 0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00005 0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 3.32670 2.56006 2.56924 2.54153 2.66897 1.83594 2.60634 2.61746 2.57173 2.75321 2.55058 2.50087 2.49849 2.57110 2.92166 2.95478 2.89292 2.66433 2.65298 2.06118 2.05805 2.06091 2.06294 2.06441 2.64700 2.87842 2.61759 2.04672 2.61607 2.04165 2.62523 2.04667 2.03828 2.03893 2.63331 2.63651 2.62793 2.04632 2.63340 2.04545 2.63237 2.04534 2.62723 2.04544 1.89857 2.05628 2.09623 1.90334 2.26320 1.79616 1.79496 1.98407 1.87296 1.84886 1.90377 1.93964 1.91226 2.20997 2.03350 2.03809 1.94614 1.90542 1.87493 1.87230 1.96676 1.89736 1.89752 1.95038 1.91466 1.89957 1.89130 1.90940 2.09446 2.17466 2.01370 2.14810 2.07968 2.05509 2.11005 2.10702 2.06611 2.07038 2.11703 2.09501 2.07287 2.11492 2.09449 1.83704 1.89561 1.97876 1.84622 1.93473 1.96266 1.92966 2.14647 2.20705 2.00051 2.12563 2.15704 2.02942 2.14807 2.10505 2.09139 2.07947 2.11232 2.08568 2.11843 2.07908 2.08533 2.10171 2.09613 2.08907 2.09032 2.10377 2.08547 2.08793 2.10979 -1.22942 0.87719 2.91895 2.07434 -1.11307 2.78239 -0.39757 -2.95983 -0.01374 0.97450 -1.09117 3.13747 -1.92622 2.29130 0.23675 0.01699 -3.12405 2.93847 -0.20256 0.00653 -3.13238 -0.01209 3.12892 0.00325 -3.14108 -0.15536 2.92263 -2.24456 0.83343 1.92850 -1.27670 -1.28674 0.79867 2.88629 0.86993 2.95534 -1.24022 2.99670 -1.20107 0.88655 1.01013 3.10710 -1.05525 -1.15277 0.94420 3.06504 3.02529 -1.16092 0.95991 2.94531 -0.22636 -0.13253 2.97898 -2.97063 0.14341 0.11379 -3.05535 0.03918 -3.09693 -3.07501 0.07206 1.34605 -2.87552 -0.81285 -1.82437 0.23724 2.29991 0.00272 3.10237 -3.11169 -0.01204 -3.10454 0.08232 0.03169 -3.06463 3.08545 -0.10252 -0.01474 3.08048 3.10907 -0.03138 0.00484 -3.13562 -3.11202 0.02818 -0.01040 3.12980 0.00394 3.14040 -3.13882 -0.00236 0.00714 -3.14102 -3.13309 0.00193 3.13408 -0.00719 -0.00239 3.13953 -3.13966 0.00161 0.00855 -3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001263 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.735396e-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 1.3547 1.3596 1.3449 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 1.0906 1.0917 1.0924 1.4007 1.5232 1.3852 1.0831 1.3844 1.0804 1.3892 1.0831 1.0786 1.079 1.3935 1.3952 1.3906 1.0829 1.3935 1.0824 1.393 1.0823 1.3903 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 108.7799 117.8166 120.1046 109.0545 129.6719 102.9112 102.8431 113.6792 107.3119 105.9314 109.0771 111.1342 109.5654 126.6228 116.5099 116.774 111.5033 109.1724 107.4261 107.2747 112.6881 108.7116 108.7201 111.7492 109.7016 108.8373 108.363 109.4005 120.0046 124.5989 115.3759 123.0768 119.1569 117.7483 120.8967 120.7225 118.3801 118.6248 121.2974 120.0343 118.7677 121.1752 120.005 105.2554 108.6109 113.3739 105.783 110.8501 112.4508 110.561 122.9842 126.4548 114.622 121.7891 123.5887 116.277 123.0757 120.6104 119.8282 119.1448 121.027 119.5005 121.3773 119.1222 119.4805 120.4189 120.0999 119.6947 119.767 120.5373 119.4883 119.6291 120.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -70.4387 50.2592 167.2441 118.8283 -63.7975 159.4327 -22.7656 -169.5842 -0.7837 55.8409 -62.5117 179.7705 -110.3606 131.2868 13.569 0.9713 -178.9941 168.3623 -11.6031 0.3704 -179.4731 -0.6929 179.271 0.1891 -179.9706 -8.8953 167.4581 -128.5963 47.7572 110.5012 -73.1454 -73.7236 45.76 165.3736 49.8434 169.327 -71.0594 171.7 -68.8163 50.7972 57.8763 178.0243 -60.4609 -66.0493 54.0987 175.6134 173.3358 -66.5162 54.9985 168.755 -12.9695 -7.5899 170.6855 -170.2046 8.2161 6.5177 -175.0616 2.2419 -177.442 -176.187 4.1292 77.1202 -164.7583 -46.5747 -104.5327 13.5887 131.7724 0.1548 177.7537 -178.2868 -0.688 -177.8778 4.7165 1.8133 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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 -0.0525553521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.816469 1.354738 1.359574 1.344925 2.839074 4.845145 4.522369 4.141263 5.388219 3.209521 2.597451 4.480033 4.070530 1.523180 3.833603 2.472013 4.314184 3.769510 0.000000 7.180894 5.042545 6.261484 5.984433 4.231605 5.313559 1.349709 2.207505 1.322139 3.550962 3.433324 2.540680 4.811102 4.197346 3.253154 4.591090 3.781782 4.376918 5.236832 0.000000 7.634087 4.034453 5.607192 5.648658 4.066692 5.782733 2.099592 1.323404 1.360569 4.075849 4.004628 3.485717 5.576983 4.195466 4.436311 4.635045 4.887328 4.921692 4.716322 2.097358 0.000000 4.529708 6.356915 5.812809 6.892492 7.174824 1.385100 5.934495 6.242733 4.989291 6.405244 4.972676 6.598458 7.363520 4.608722 4.294008 3.413605 3.026716 2.367197 5.820957 5.167526 5.680810 0.000000 4.023724 7.672603 6.944995 8.135919 8.547185 2.359937 7.266418 7.605012 6.206956 7.740591 6.291445 7.918463 8.617667 5.915600 5.516688 4.652624 4.174469 3.592016 7.089957 6.414513 6.977574 1.393493 0.000000 4.027376 6.108769 6.040199 6.988785 6.807133 2.444240 5.111960 5.369883 3.808337 6.094995 4.842472 6.011264 7.234383 4.636511 4.231234 3.698176 3.230582 2.830110 5.842619 4.180220 4.623015 1.395182 2.422456 0.000000 2.730149 8.622460 8.092122 9.291890 9.465263 3.643394 7.831747 8.162384 6.463746 8.660286 7.294846 8.631946 9.617778 7.005271 6.474411 5.806362 5.193418 4.756516 8.185819 6.809475 7.365024 2.409040 1.390639 2.795633 0.000000 2.729818 7.269892 7.334360 8.308888 7.931124 3.699013 5.888000 6.135471 4.214096 7.227886 6.090266 6.923860 8.400933 5.966811 5.420143 5.076134 4.468786 4.211448 7.136088 4.763138 5.191227 2.409001 2.791027 1.393538 2.421019 0.000000 1.760422 8.437773 8.253539 9.358626 9.183751 4.152366 7.220779 7.510343 5.595512 8.425736 7.198487 8.183572 9.510998 7.016946 6.422452 5.971113 5.302975 4.993132 8.196654 6.085353 6.578608 2.769298 2.404357 2.407132 1.392987 1.390270 0.000000 10.394451 4.848420 6.406132 5.066752 2.503833 7.282390 2.087124 2.750721 4.243114 2.155787 3.454901 1.090726 2.800088 4.571067 3.967500 5.710580 5.248965 5.979264 5.059045 3.273868 3.928580 7.658485 8.986878 7.017327 9.671114 7.874527 9.164183 0.000000 9.289582 5.360701 6.469050 5.366159 3.350913 6.226216 2.063750 3.315424 3.924913 2.223638 2.895959 1.089070 2.736753 4.245639 2.758055 5.109309 3.972344 4.990075 5.215470 2.656087 4.147109 6.540604 7.778368 5.999452 8.454002 6.851335 8.033019 1.771415 0.000000 11.514616 4.385119 4.805146 2.898054 2.562397 6.611119 4.628161 5.063301 6.522919 2.145839 2.807598 3.470191 1.090587 3.530351 3.610072 4.743219 4.796698 5.282366 3.702867 5.623039 6.168422 7.587722 8.816596 7.611864 9.917434 8.864314 9.928249 3.737748 3.775602 0.000000 10.745359 5.370194 5.861513 4.307007 3.319888 6.349085 4.126065 5.003936 6.010017 2.184904 2.758084 2.838113 1.091661 3.972184 2.872076 4.967538 4.135482 5.048203 4.718805 4.880180 6.004283 7.135993 8.306221 7.086157 9.295921 8.223239 9.248287 3.280609 2.615878 1.774801 0.000000 11.802175 5.135681 6.114145 4.230287 2.598956 7.575532 4.110786 4.705167 6.258338 2.159767 3.482802 2.712931 1.092438 4.555980 4.109150 5.821187 5.473830 6.207202 4.841216 5.218648 5.931776 8.330213 9.602496 8.096454 10.548623 9.198871 10.357030 2.546059 2.952120 1.770160 1.782531 0.000000 8.344503 5.340792 5.720955 4.992662 4.045226 4.524630 3.205721 4.310385 4.376472 2.663002 2.150725 2.678227 3.003707 3.382206 1.083079 3.830668 2.118666 3.357127 4.726791 3.278364 4.833102 5.015131 6.153265 4.866450 7.008446 5.908901 6.891559 3.670244 2.142482 3.679292 2.443208 3.806206 0.000000 7.812988 3.414026 2.240396 3.751248 5.008669 2.574878 5.366888 5.194750 5.333304 4.787855 3.417984 5.712526 5.720996 2.162316 3.827930 1.080400 3.369390 2.122627 2.644855 5.431551 5.156301 3.606344 4.704855 4.014412 5.868022 5.333858 6.122085 6.604538 6.135275 5.517487 5.942471 6.698047 4.910371 0.000000 10.174658 2.340663 4.191330 3.117103 0.971535 6.383837 2.575474 2.063804 4.154299 1.955029 2.735457 2.473196 3.202617 3.042459 3.951137 4.300422 4.998844 5.113094 2.901453 3.790887 3.245204 6.957508 8.348784 6.443005 9.176077 7.486224 8.787118 2.587630 3.532381 3.500964 4.079846 3.430149 4.343183 4.900852 0.000000 6.488016 6.153620 5.913941 6.031380 5.845312 2.656392 4.700119 5.555292 4.777755 4.658701 3.432457 4.789171 5.202963 3.883019 2.156465 3.382818 1.083051 2.146876 5.395544 4.165712 5.538902 2.954828 3.855382 3.232591 4.763979 4.272518 4.927036 5.866430 4.379182 5.589141 4.667335 6.141547 2.452310 4.258116 5.945189 0.000000 6.927226 5.886417 6.898235 6.570391 4.890526 5.312262 2.137808 3.235838 2.146198 3.954338 3.755833 2.882378 4.982259 4.678275 3.171847 4.951149 3.595599 4.453461 5.892610 1.078610 3.153754 5.086022 6.224580 4.170130 6.567667 4.664075 5.876186 3.667841 2.561759 5.858346 4.814074 5.412865 2.935431 5.868567 4.611181 3.713171 0.000000 7.767533 4.108583 5.708027 6.004831 4.663815 6.199775 3.139344 2.102370 2.153965 4.904888 4.783417 4.467533 6.424810 4.708046 5.324145 5.047371 5.659508 5.470412 4.987940 3.139332 1.078957 6.050202 7.297689 4.975019 7.622621 5.443476 6.797611 4.821591 5.197231 6.917046 6.934170 6.769936 5.822668 5.365098 3.752266 6.342640 4.166421 0.000000 4.888416 8.067145 7.069088 8.301881 8.990698 2.551547 7.986745 8.343050 7.114816 8.171541 6.669272 8.505171 8.918325 6.220378 5.901019 4.902717 4.524403 3.881208 7.341452 7.233267 7.817197 2.141076 1.082865 3.395768 2.158438 3.873724 3.394354 9.587122 8.348412 9.012350 8.567032 9.947879 6.556035 4.866073 8.880416 4.197196 7.026682 8.149437 0.000000 4.870308 5.218693 5.436556 6.217928 5.820717 2.725114 4.089456 4.289408 2.846270 5.176920 4.028709 5.054562 6.414475 3.888013 3.593930 3.194684 2.887528 2.576815 5.070118 3.238329 3.578024 2.165806 3.410087 1.082404 3.877919 2.140494 3.382822 6.030190 5.152067 6.832006 6.369807 7.225672 4.260862 3.647217 5.407321 3.164601 3.411370 3.995606 4.296566 0.000000 2.865027 9.639631 8.998668 10.253381 10.515627 4.510144 8.897424 9.243773 7.517447 9.690082 8.305683 9.674010 10.597924 8.000036 7.447011 6.761653 6.133061 5.703147 9.164709 7.857579 8.434835 3.393440 2.151632 3.877951 1.082345 3.399157 2.150378 10.718765 9.456492 10.875784 10.232138 11.542762 7.950252 6.765862 10.244660 5.628022 7.568941 8.670955 2.496811 4.960193 0.000000 2.873483 7.395376 7.753698 8.621125 7.947342 4.584796 5.642636 5.831367 3.728258 7.312305 6.350218 6.813557 8.564887 6.326744 5.759921 5.617044 5.016199 4.879061 7.440266 4.442262 4.765107 3.390110 3.873418 2.147384 3.402575 1.082398 2.152588 7.677578 6.774906 9.116508 8.444476 9.267758 6.163525 5.922538 7.411909 4.876623 4.401904 4.964698 4.956099 2.457706 4.293395 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142009 0.1015047 0.0897760 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 2725.5320071062 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 -0.0518785188 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2701.4032304159 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 -0.0511727792 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2735.6008825181 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 -0.0524030012 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2728.3033338291 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 -0.0520705921 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.1555391013 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 -0.0527088300 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.3763040336 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 -0.0529414722 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2733.3804078868 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 -0.0526790766 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2741.2727659233 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 -0.0532949812 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2738.3657764485 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 -0.0530785705 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2740.5985669898 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 -0.0532897313 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2739.8386601648 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 -0.0532353590 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2739.8485181174 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 -0.0532387034 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2739.5036469394 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 -0.0532232817 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2739.3662660315 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 -0.0532271517 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2739.1229691597 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 -0.0532294075 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2738.5363005075 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 -0.0532264921 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2737.8032591387 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 -0.0532088061 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2734.2175043794 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 -0.0531275221 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2731.1380434485 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 -0.0530502034 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2725.1756434579 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 -0.0528556749 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2733.7675784768 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 -0.0531490942 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2720.2587430558 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 -0.0528267597 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2726.7232884019 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 -0.0529697588 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2729.8191695656 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 -0.0530652537 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2733.4516697959 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 -0.0531476909 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2731.6556696496 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 -0.0533658130 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2730.2401422125 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 -0.0531370262 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2728.5691543996 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 -0.0530285764 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2727.9330357215 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 -0.0530955327 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2722.9676404370 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 -0.0528663302 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2728.0028735766 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 -0.0530685318 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2708.1313418132 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 -0.0522728983 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2714.4655673788 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 -0.0526564053 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2716.6442892482 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 -0.0528360762 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.2058456552 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 -0.0529097030 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2716.5468046058 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 -0.0528501638 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2716.8889055903 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 -0.0528687132 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.3272282281 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 -0.0528890611 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.6424642203 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 -0.0529050853 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.7365131324 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 -0.0529087014 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2717.7635975115 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 -0.0529098211 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 -1769.19722320623 -1769.42185954577 -0.224636339535 -1769.74317891109 -0.321319365328 -1769.76568740802 -0.022508496922 -1769.78718932126 -0.021501913242 -1769.78824081527 -0.001051494009 -1769.78835376460 -0.000112949330 -1769.78836616015 -0.000012395551 -1769.78836728532 -0.000001125175 -1769.78836745109 -0.000000165769 -1769.78836746762 -0.000000016527 -1769.78836746853 -0.000000000906 -1769.78836746849 0.000000000038 -1769.78836746844 0.000000000045 -1769.78836746825 0.000000000189 -1769.78836746854 -0.000000000289 -1769.78836746857 -0.000000000029 -1769.78836747 17 1.764588756073e+03 -9.654322518151e+03 3.372974702013e+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. -8.36757364e-01 4.37932112e-01 1.84138223e+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 -0.010868325 0.000572745 0.009503837 0.002604750 0.008854211 0.012799286 -0.008273382 -0.013610451 0.003541764 0.014140915 -0.003707917 -0.003149475 0.006789343 -0.004410359 0.009468608 -0.001819219 -0.004005661 -0.011500205 0.006727620 0.003867765 -0.009633874 0.012849808 -0.006422265 0.013251058 -0.015103467 0.002074340 0.002400963 -0.001184448 0.002169499 -0.009333892 0.001676629 -0.000736700 -0.000528781 0.005708816 0.005169220 -0.004877883 0.004162969 -0.000599681 -0.003704865 -0.001155550 0.000793088 -0.000849423 0.001593411 0.003397437 -0.004377991 -0.002469806 -0.004136733 0.002504900 -0.000861626 0.001700811 -0.004795165 0.005894655 0.002687524 0.001410060 -0.004804440 0.005462399 -0.008123007 -0.005027994 0.006897366 -0.015230943 -0.007076305 -0.002484606 0.015812800 -0.005209926 -0.001109263 0.005289284 -0.000993604 -0.003463011 -0.003780607 0.003635230 0.004474151 0.000714925 -0.003539472 -0.004093007 -0.001199770 0.000977947 0.004225713 0.003649783 0.004706276 -0.000054973 -0.004161502 0.000557240 -0.001262039 0.001289447 -0.000523295 -0.000441982 -0.000558085 -0.000215446 -0.001511679 0.001458437 -0.001087469 0.000506299 -0.001181968 0.000618363 0.000956734 0.001770148 0.000023074 0.000238210 0.000192157 0.000188515 -0.000015736 0.000274214 -0.002120336 -0.000433857 0.001959816 -0.001402328 -0.000328419 -0.000256494 0.000470859 -0.000406872 -0.000222432 -0.000058819 -0.000246476 0.000681741 0.001195939 -0.000116024 -0.000903172 0.000789728 -0.000593473 -0.000881062 -0.001058576 -0.000494577 0.000331635 -0.000458253 0.000638250 0.000945733 0.015812800 0.005163707 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.79304865239 -1769.79305023587 -0.000001583477 -1769.79305023050 0.000000005372 -1769.79305025017 -0.000000019669 -1769.79305025070 -0.000000000535 -1769.79305025133 -0.000000000634 -1769.79305025119 0.000000000142 -1769.79305025128 -0.000000000086 -1769.79305025141 -0.000000000131 -1769.79305025 9 1.763826192590e+03 -9.595168057212e+03 3.343838126680e+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) PT529690.699S Thu Aug 26 14:57:47 2021 -8.01843555e-02 6.74140635e-01 1.77473809e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.7930503 3.299E-9 4.149E-6 -13.4902105,5.6409098,7.8493007,11.4903817,-2.6752405,-4.0478261 C01 [X(C18H15Cl1F3N3O2)] 0.0866379 1.0555651 -1.5776142 0.000002341 -0.000001355 -0.000001066 -0.000000901 -0.000005840 -0.000007946 0.000003077 -0.000007657 0.000004174 -0.000003289 -0.000004189 0.000005768 0.000000736 -0.000000963 -0.000006153 -0.000006101 -0.000008390 0.000001620 0.000002959 0.000010694 -0.000002460 -0.000006044 -0.000003693 -0.000005783 0.000001539 -0.000003465 0.000001486 0.000007772 0.000000554 0.000002036 -0.000008405 0.000003466 -0.000008836 0.000000622 -0.000003420 -0.000001161 -0.000001712 0.000000131 0.000002104 -0.000003256 -0.000002473 0.000001211 0.000006857 -0.000002244 0.000004866 0.000003405 0.000000710 0.000007055 -0.000008487 -0.000009928 0.000003552 0.000007112 0.000012976 -0.000010106 0.000007227 0.000015218 0.000004305 0.000000901 -0.000001798 -0.000004380 -0.000002874 0.000006004 0.000007949 -0.000001013 0.000004269 0.000004706 0.000000523 -0.000000470 0.000000299 0.000002927 -0.000003257 -0.000000972 0.000004061 -0.000002384 -0.000000675 -0.000002722 -0.000000386 -0.000000780 -0.000003150 0.000003833 0.000003910 -0.000000061 0.000001626 -0.000002653 -0.000000253 -0.000000710 -0.000001942 -0.000000314 -0.000000857 -0.000000230 -0.000000856 -0.000001200 -0.000000610 -0.000000472 -0.000000732 -0.000001149 0.000000131 -0.000001339 -0.000001590 -0.000000885 0.000000905 -0.000000896 -0.000000823 0.000002739 0.000002656 0.000000517 -0.000000427 0.000000183 0.000000541 0.000001275 -0.000000652 -0.000000200 0.000001676 -0.000000651 -0.000000529 -0.000000866 0.000001709 -0.000002030 0.000001736 0.000000037 -0.000000318 -0.000000577 0.000001540 0.000001446 0.000000807 -0.000000473 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-DEPAZ20 PAULAPLA Optimization mefentrifluconazole CONF55 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 CONF55 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/CONF55/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 1.3547 1.3596 1.3449 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 1.0906 1.0917 1.0924 1.4007 1.5232 1.3852 1.0831 1.3844 1.0804 1.3892 1.0831 1.0786 1.079 1.3935 1.3952 1.3906 1.0829 1.3935 1.0824 1.393 1.0823 1.3903 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 108.7799 117.8166 120.1046 109.0545 129.6719 102.9112 102.8431 113.6792 107.3119 105.9314 109.0771 111.1342 109.5654 126.6228 116.5099 116.774 111.5033 109.1724 107.4261 107.2747 112.6881 108.7116 108.7201 111.7492 109.7016 108.8373 108.363 109.4005 120.0046 124.5989 115.3759 123.0768 119.1569 117.7483 120.8967 120.7225 118.3801 118.6248 121.2974 120.0343 118.7677 121.1752 120.005 105.2554 108.6109 113.3739 105.783 110.8501 112.4508 110.561 122.9842 126.4548 114.622 121.7891 123.5887 116.277 123.0757 120.6104 119.8282 119.1448 121.027 119.5005 121.3773 119.1222 119.4805 120.4189 120.0999 119.6947 119.767 120.5373 119.4883 119.6291 120.8827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -70.4387 50.2592 167.2441 118.8283 -63.7975 159.4327 -22.7656 -169.5842 -0.7837 55.8409 -62.5117 179.7705 -110.3606 131.2868 13.569 0.9713 -178.9941 168.3623 -11.6031 0.3704 -179.4731 -0.6929 179.271 0.1891 -179.9706 -8.8953 167.4581 -128.5963 47.7572 110.5012 -73.1454 -73.7236 45.76 165.3736 49.8434 169.327 -71.0594 171.7 -68.8163 50.7972 57.8763 178.0243 -60.4609 -66.0493 54.0987 175.6134 173.3358 -66.5162 54.9985 168.755 -12.9695 -7.5899 170.6855 -170.2046 8.2161 6.5177 -175.0616 2.2419 -177.442 -176.187 4.1292 77.1202 -164.7583 -46.5747 -104.5327 13.5887 131.7724 0.1548 177.7537 -178.2868 -0.688 -177.8778 4.7165 1.8133 -175.5925 176.786 -5.8719 -0.8441 176.498 178.1378 -1.7973 0.2781 -179.657 -178.3058 1.6126 -0.5962 179.3222 0.225 179.9309 -179.8412 -0.1352 0.4087 -179.9679 -179.5115 0.1119 179.5707 -0.4119 -0.1362 179.8812 -179.8896 0.0929 0.4899 -179.5275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00641 0.00912 0.00941 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 0.02828 0.02866 0.02952 0.03680 0.04246 0.04385 0.04448 0.04596 0.04868 0.05424 0.05752 0.06502 0.07088 0.07265 0.07934 0.08442 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 0.16756 0.17527 0.17693 0.17843 0.18105 0.18676 0.19130 0.19277 0.19521 0.20320 0.21236 0.21638 0.21665 0.22437 0.23338 0.24180 0.24643 0.25118 0.25140 0.25904 0.26000 0.27047 0.28393 0.28873 0.30703 0.31624 0.32080 0.33624 0.33889 0.33917 0.34131 0.34201 0.34536 0.34685 0.35622 0.35824 0.35928 0.36079 0.36174 0.36204 0.36375 0.36735 0.37020 0.37131 0.37933 0.38887 0.40579 0.41010 0.41234 0.42183 0.42924 0.45654 0.46008 0.46752 0.47236 0.47883 0.47992 0.48965 0.49227 0.51123 0.51690 0.52383 0.52830 0.59891 0.83537 Angle between quadratic step and forces= 77.31 degrees. 1 2 0.00021770 0.00000004 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 3.32672 2.56008 2.56922 2.54154 2.66898 1.83593 2.60633 2.61746 2.57173 2.75320 2.55058 2.50087 2.49848 2.57110 2.92165 2.95478 2.89293 2.66432 2.65299 2.06117 2.05804 2.06091 2.06294 2.06441 2.64701 2.87839 2.61759 2.04672 2.61606 2.04166 2.62524 2.04667 2.03828 2.03893 2.63332 2.63651 2.62793 2.04632 2.63340 2.04545 2.63236 2.04534 2.62723 2.04544 1.89857 2.05629 2.09622 1.90336 2.26320 1.79614 1.79495 1.98408 1.87295 1.84885 1.90376 1.93966 1.91228 2.20998 2.03348 2.03809 1.94610 1.90542 1.87494 1.87230 1.96678 1.89738 1.89752 1.95039 1.91465 1.89957 1.89129 1.90940 2.09448 2.17466 2.01369 2.14810 2.07968 2.05510 2.11005 2.10700 2.06612 2.07039 2.11704 2.09499 2.07289 2.11491 2.09448 1.83705 1.89562 1.97875 1.84626 1.93470 1.96264 1.92965 2.14648 2.20705 2.00053 2.12562 2.15703 2.02942 2.14808 2.10505 2.09140 2.07947 2.11232 2.08568 2.11843 2.07908 2.08533 2.10171 2.09614 2.08907 2.09033 2.10377 2.08546 2.08792 2.10980 -1.22939 0.87719 2.91896 2.07394 -1.11348 2.78263 -0.39733 -2.95980 -0.01368 0.97461 -1.09103 3.13759 -1.92616 2.29139 0.23682 0.01695 -3.12404 2.93848 -0.20251 0.00646 -3.13240 -0.01209 3.12887 0.00330 -3.14108 -0.15525 2.92270 -2.24443 0.83352 1.92861 -1.27663 -1.28672 0.79866 2.88631 0.86993 2.95531 -1.24022 2.99673 -1.20107 0.88658 1.01013 3.10711 -1.05524 -1.15278 0.94420 3.06503 3.02528 -1.16093 0.95991 2.94533 -0.22636 -0.13247 2.97902 -2.97063 0.14340 0.11375 -3.05540 0.03913 -3.09695 -3.07504 0.07207 1.34600 -2.87558 -0.81288 -1.82444 0.23717 2.29986 0.00270 3.10239 -3.11169 -0.01201 -3.10455 0.08232 0.03165 -3.06467 3.08550 -0.10248 -0.01473 3.08047 3.10909 -0.03137 0.00485 -3.13561 -3.11202 0.02814 -0.01040 3.12976 0.00393 3.14039 -3.13882 -0.00236 0.00713 -3.14103 -3.13307 0.00195 3.13410 -0.00719 -0.00238 3.13952 -3.13967 0.00162 0.00855 -3.13335 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 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 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00003 -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 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00032 0.00034 -0.00016 -0.00017 -0.00001 -0.00005 -0.00020 -0.00023 -0.00020 -0.00015 -0.00018 -0.00015 0.00003 -0.00002 -0.00001 -0.00007 0.00005 0.00001 0.00000 0.00006 -0.00003 0.00001 -0.00017 -0.00014 -0.00019 -0.00016 -0.00017 -0.00014 0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00006 -0.00005 0.00001 0.00002 0.00004 0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00013 0.00012 0.00009 0.00013 0.00013 0.00010 0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00007 0.00005 -0.00005 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00003 -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 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00032 0.00034 -0.00016 -0.00017 -0.00001 -0.00005 -0.00020 -0.00023 -0.00020 -0.00015 -0.00018 -0.00015 0.00003 -0.00002 -0.00001 -0.00007 0.00005 0.00001 0.00000 0.00006 -0.00003 0.00001 -0.00017 -0.00014 -0.00019 -0.00016 -0.00017 -0.00014 0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00006 -0.00005 0.00001 0.00002 0.00004 0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00013 0.00012 0.00009 0.00013 0.00013 0.00010 0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00007 0.00005 -0.00005 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 3.32670 2.56004 2.56926 2.54153 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 2.06091 2.06294 2.06441 2.64699 2.87841 2.61761 2.04672 2.61608 2.04166 2.62521 2.04667 2.03828 2.03893 2.63332 2.63650 2.62792 2.04632 2.63341 2.04544 2.63237 2.04534 2.62723 2.04544 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 1.89753 1.95037 1.91467 1.89957 1.89129 1.90940 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 1.83705 1.89563 1.97876 1.84623 1.93469 1.96266 1.92966 2.14648 2.20705 2.00052 2.12563 2.15704 2.02941 2.14809 2.10505 2.09140 2.07947 2.11232 2.08568 2.11845 2.07906 2.08534 2.10171 2.09613 2.08907 2.09031 2.10378 2.08547 2.08793 2.10979 -1.22939 0.87721 2.91898 2.07427 -1.11314 2.78246 -0.39750 -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 1.92844 -1.27677 -1.28671 0.79870 2.88632 0.86994 2.95535 -1.24021 2.99672 -1.20105 0.88657 1.01012 3.10709 -1.05527 -1.15277 0.94420 3.06503 3.02528 -1.16094 0.95989 2.94531 -0.22638 -0.13253 2.97897 -2.97062 0.14342 0.11379 -3.05535 0.03916 -3.09695 -3.07501 0.07206 1.34613 -2.87545 -0.81279 -1.82431 0.23729 2.29996 0.00271 3.10237 -3.11169 -0.01204 -3.10452 0.08233 0.03172 -3.06461 3.08545 -0.10252 -0.01475 3.08047 3.10908 -0.03138 0.00484 -3.13561 -3.11202 0.02818 -0.01040 3.12979 0.00393 3.14039 -3.13882 -0.00236 0.00714 -3.14102 -3.13309 0.00194 3.13409 -0.00719 -0.00239 3.13952 -3.13966 0.00161 0.00855 -3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000938 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.554153e-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 1.3547 1.3596 1.3449 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 1.0906 1.0917 1.0924 1.4007 1.5232 1.3852 1.0831 1.3844 1.0804 1.3892 1.0831 1.0786 1.079 1.3935 1.3952 1.3906 1.0829 1.3935 1.0824 1.393 1.0823 1.3903 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 108.7799 117.8166 120.1046 109.0545 129.6719 102.9112 102.8431 113.6792 107.3119 105.9314 109.0771 111.1342 109.5654 126.6228 116.5099 116.774 111.5033 109.1724 107.4261 107.2747 112.6881 108.7116 108.7201 111.7492 109.7016 108.8373 108.363 109.4005 120.0046 124.5989 115.3759 123.0768 119.1569 117.7483 120.8967 120.7225 118.3801 118.6248 121.2974 120.0343 118.7677 121.1752 120.005 105.2554 108.6109 113.3739 105.783 110.8501 112.4508 110.561 122.9842 126.4548 114.622 121.7891 123.5887 116.277 123.0757 120.6104 119.8282 119.1448 121.027 119.5005 121.3773 119.1222 119.4805 120.4189 120.0999 119.6947 119.767 120.5373 119.4883 119.6291 120.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -70.4387 50.2592 167.2441 118.8283 -63.7975 159.4327 -22.7656 -169.5842 -0.7837 55.8409 -62.5117 179.7705 -110.3606 131.2868 13.569 0.9713 -178.9941 168.3623 -11.6031 0.3704 -179.4731 -0.6929 179.271 0.1891 -179.9706 -8.8953 167.4581 -128.5963 47.7572 110.5012 -73.1454 -73.7236 45.76 165.3736 49.8434 169.327 -71.0594 171.7 -68.8163 50.7972 57.8763 178.0243 -60.4609 -66.0493 54.0987 175.6134 173.3358 -66.5162 54.9985 168.755 -12.9695 -7.5899 170.6855 -170.2046 8.2161 6.5177 -175.0616 2.2419 -177.442 -176.187 4.1292 77.1202 -164.7583 -46.5747 -104.5327 13.5887 131.7724 0.1548 177.7537 -178.2868 -0.688 -177.8778 4.7165 1.8133 -175.5925 176.786 -5.8719 -0.8441 176.498 178.1378 -1.7973 0.2781 -179.657 -178.3058 1.6126 -0.5962 179.3222 0.225 179.9309 -179.8412 -0.1352 0.4087 -179.9679 -179.5115 0.1119 179.5707 -0.4119 -0.1362 179.8812 -179.8896 0.0929 0.4899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2717.7635975115 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 -0.0529098211 0.000000 9.939308 0.000000 9.897821 2.157088 0.000000 11.002807 2.192509 2.156841 0.000000 10.640463 2.675061 4.183936 2.675559 0.000000 5.912495 5.603385 4.758049 5.813501 6.464677 0.000000 8.418422 4.238811 5.710184 5.076370 2.995161 5.792237 0.000000 8.688183 3.480577 5.254267 4.823683 2.859953 6.085337 1.360898 0.000000 6.586060 4.986182 6.243704 6.342477 4.808768 5.320026 2.196183 2.258959 0.000000 9.899924 3.465125 4.529682 3.171947 1.412363 5.720966 2.497509 2.989593 4.415952 0.000000 8.775443 3.230564 3.699931 2.993218 2.477711 4.195011 2.862396 3.323719 4.127771 1.546071 0.000000 9.477583 4.445145 5.784947 4.654476 2.398734 6.219704 1.456928 2.442065 3.611050 1.563601 2.532868 0.000000 11.020141 4.576016 5.298674 3.554180 2.350597 6.545393 3.821200 4.453997 5.824756 1.530874 2.537846 2.528166 0.000000 8.661604 2.406803 2.375430 2.386117 2.964741 3.670028 3.730300 3.739775 4.505629 2.641752 1.409900 3.734948 3.617930 0.000000 7.981099 4.523201 4.731915 4.274127 3.732409 3.659353 3.165686 4.004334 4.107553 2.509764 1.403902 2.910049 3.162397 2.396258 0.000000 7.674726 3.319427 2.624589 3.492405 4.337200 2.378326 4.515325 4.553564 4.697824 3.893676 2.434143 4.766165 4.824087 1.400736 2.747934 0.000000 6.937291 5.085460 4.876543 4.981555 4.902295 2.411605 4.086416 4.798894 4.356081 3.814242 2.451990 4.164988 4.489425 2.800090 1.385168 2.402050 0.000000 6.722326 4.568326 3.992393 4.667358 5.128991 1.379211 4.640246 4.991890 4.587673 4.347153 2.817231 4.926956 5.184670 2.422800 2.385870 1.384360 1.389218 0.000000 9.816469 1.354738 1.359574 1.344925 2.839074 4.845145 4.522369 4.141263 5.388219 3.209521 2.597451 4.480033 4.070530 1.523180 3.833603 2.472013 4.314184 3.769510 0.000000 7.180894 5.042545 6.261484 5.984433 4.231605 5.313559 1.349709 2.207505 1.322139 3.550962 3.433324 2.540680 4.811102 4.197346 3.253154 4.591090 3.781782 4.376918 5.236832 0.000000 7.634087 4.034453 5.607192 5.648658 4.066692 5.782733 2.099592 1.323404 1.360569 4.075849 4.004628 3.485717 5.576983 4.195466 4.436311 4.635045 4.887328 4.921692 4.716322 2.097358 0.000000 4.529708 6.356915 5.812809 6.892492 7.174824 1.385100 5.934495 6.242733 4.989291 6.405244 4.972676 6.598458 7.363520 4.608722 4.294008 3.413605 3.026716 2.367197 5.820957 5.167526 5.680810 0.000000 4.023724 7.672603 6.944995 8.135919 8.547185 2.359937 7.266418 7.605012 6.206956 7.740591 6.291445 7.918463 8.617667 5.915600 5.516688 4.652624 4.174469 3.592016 7.089957 6.414513 6.977574 1.393493 0.000000 4.027376 6.108769 6.040199 6.988785 6.807133 2.444240 5.111960 5.369883 3.808337 6.094995 4.842472 6.011264 7.234383 4.636511 4.231234 3.698176 3.230582 2.830110 5.842619 4.180220 4.623015 1.395182 2.422456 0.000000 2.730149 8.622460 8.092122 9.291890 9.465263 3.643394 7.831747 8.162384 6.463746 8.660286 7.294846 8.631946 9.617778 7.005271 6.474411 5.806362 5.193418 4.756516 8.185819 6.809475 7.365024 2.409040 1.390639 2.795633 0.000000 2.729818 7.269892 7.334360 8.308888 7.931124 3.699013 5.888000 6.135471 4.214096 7.227886 6.090266 6.923860 8.400933 5.966811 5.420143 5.076134 4.468786 4.211448 7.136088 4.763138 5.191227 2.409001 2.791027 1.393538 2.421019 0.000000 1.760422 8.437773 8.253539 9.358626 9.183751 4.152366 7.220779 7.510343 5.595512 8.425736 7.198487 8.183572 9.510998 7.016946 6.422452 5.971113 5.302975 4.993132 8.196654 6.085353 6.578608 2.769298 2.404357 2.407132 1.392987 1.390270 0.000000 10.394451 4.848420 6.406132 5.066752 2.503833 7.282390 2.087124 2.750721 4.243114 2.155787 3.454901 1.090726 2.800088 4.571067 3.967500 5.710580 5.248965 5.979264 5.059045 3.273868 3.928580 7.658485 8.986878 7.017327 9.671114 7.874527 9.164183 0.000000 9.289582 5.360701 6.469050 5.366159 3.350913 6.226216 2.063750 3.315424 3.924913 2.223638 2.895959 1.089070 2.736753 4.245639 2.758055 5.109309 3.972344 4.990075 5.215470 2.656087 4.147109 6.540604 7.778368 5.999452 8.454002 6.851335 8.033019 1.771415 0.000000 11.514616 4.385119 4.805146 2.898054 2.562397 6.611119 4.628161 5.063301 6.522919 2.145839 2.807598 3.470191 1.090587 3.530351 3.610072 4.743219 4.796698 5.282366 3.702867 5.623039 6.168422 7.587722 8.816596 7.611864 9.917434 8.864314 9.928249 3.737748 3.775602 0.000000 10.745359 5.370194 5.861513 4.307007 3.319888 6.349085 4.126065 5.003936 6.010017 2.184904 2.758084 2.838113 1.091661 3.972184 2.872076 4.967538 4.135482 5.048203 4.718805 4.880180 6.004283 7.135993 8.306221 7.086157 9.295921 8.223239 9.248287 3.280609 2.615878 1.774801 0.000000 11.802175 5.135681 6.114145 4.230287 2.598956 7.575532 4.110786 4.705167 6.258338 2.159767 3.482802 2.712931 1.092438 4.555980 4.109150 5.821187 5.473830 6.207202 4.841216 5.218648 5.931776 8.330213 9.602496 8.096454 10.548623 9.198871 10.357030 2.546059 2.952120 1.770160 1.782531 0.000000 8.344503 5.340792 5.720955 4.992662 4.045226 4.524630 3.205721 4.310385 4.376472 2.663002 2.150725 2.678227 3.003707 3.382206 1.083079 3.830668 2.118666 3.357127 4.726791 3.278364 4.833102 5.015131 6.153265 4.866450 7.008446 5.908901 6.891559 3.670244 2.142482 3.679292 2.443208 3.806206 0.000000 7.812988 3.414026 2.240396 3.751248 5.008669 2.574878 5.366888 5.194750 5.333304 4.787855 3.417984 5.712526 5.720996 2.162316 3.827930 1.080400 3.369390 2.122627 2.644855 5.431551 5.156301 3.606344 4.704855 4.014412 5.868022 5.333858 6.122085 6.604538 6.135275 5.517487 5.942471 6.698047 4.910371 0.000000 10.174658 2.340663 4.191330 3.117103 0.971535 6.383837 2.575474 2.063804 4.154299 1.955029 2.735457 2.473196 3.202617 3.042459 3.951137 4.300422 4.998844 5.113094 2.901453 3.790887 3.245204 6.957508 8.348784 6.443005 9.176077 7.486224 8.787118 2.587630 3.532381 3.500964 4.079846 3.430149 4.343183 4.900852 0.000000 6.488016 6.153620 5.913941 6.031380 5.845312 2.656392 4.700119 5.555292 4.777755 4.658701 3.432457 4.789171 5.202963 3.883019 2.156465 3.382818 1.083051 2.146876 5.395544 4.165712 5.538902 2.954828 3.855382 3.232591 4.763979 4.272518 4.927036 5.866430 4.379182 5.589141 4.667335 6.141547 2.452310 4.258116 5.945189 0.000000 6.927226 5.886417 6.898235 6.570391 4.890526 5.312262 2.137808 3.235838 2.146198 3.954338 3.755833 2.882378 4.982259 4.678275 3.171847 4.951149 3.595599 4.453461 5.892610 1.078610 3.153754 5.086022 6.224580 4.170130 6.567667 4.664075 5.876186 3.667841 2.561759 5.858346 4.814074 5.412865 2.935431 5.868567 4.611181 3.713171 0.000000 7.767533 4.108583 5.708027 6.004831 4.663815 6.199775 3.139344 2.102370 2.153965 4.904888 4.783417 4.467533 6.424810 4.708046 5.324145 5.047371 5.659508 5.470412 4.987940 3.139332 1.078957 6.050202 7.297689 4.975019 7.622621 5.443476 6.797611 4.821591 5.197231 6.917046 6.934170 6.769936 5.822668 5.365098 3.752266 6.342640 4.166421 0.000000 4.888416 8.067145 7.069088 8.301881 8.990698 2.551547 7.986745 8.343050 7.114816 8.171541 6.669272 8.505171 8.918325 6.220378 5.901019 4.902717 4.524403 3.881208 7.341452 7.233267 7.817197 2.141076 1.082865 3.395768 2.158438 3.873724 3.394354 9.587122 8.348412 9.012350 8.567032 9.947879 6.556035 4.866073 8.880416 4.197196 7.026682 8.149437 0.000000 4.870308 5.218693 5.436556 6.217928 5.820717 2.725114 4.089456 4.289408 2.846270 5.176920 4.028709 5.054562 6.414475 3.888013 3.593930 3.194684 2.887528 2.576815 5.070118 3.238329 3.578024 2.165806 3.410087 1.082404 3.877919 2.140494 3.382822 6.030190 5.152067 6.832006 6.369807 7.225672 4.260862 3.647217 5.407321 3.164601 3.411370 3.995606 4.296566 0.000000 2.865027 9.639631 8.998668 10.253381 10.515627 4.510144 8.897424 9.243773 7.517447 9.690082 8.305683 9.674010 10.597924 8.000036 7.447011 6.761653 6.133061 5.703147 9.164709 7.857579 8.434835 3.393440 2.151632 3.877951 1.082345 3.399157 2.150378 10.718765 9.456492 10.875784 10.232138 11.542762 7.950252 6.765862 10.244660 5.628022 7.568941 8.670955 2.496811 4.960193 0.000000 2.873483 7.395376 7.753698 8.621125 7.947342 4.584796 5.642636 5.831367 3.728258 7.312305 6.350218 6.813557 8.564887 6.326744 5.759921 5.617044 5.016199 4.879061 7.440266 4.442262 4.765107 3.390110 3.873418 2.147384 3.402575 1.082398 2.152588 7.677578 6.774906 9.116508 8.444476 9.267758 6.163525 5.922538 7.411909 4.876623 4.401904 4.964698 4.956099 2.457706 4.293395 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142009 0.1015047 0.0897760 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 -1769.79305025138 -1769.79305025 1 1.763826192713e+03 -9.595168057974e+03 3.343838127319e+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 7.22D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 5.88D-03 5.15D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 1.74D-05 3.39D-04. 126 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= 4.22D-11 4.14D-07. 3 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 5.35D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 820 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. 329.937 1.704 213.412 -8.080 -4.052 196.121 458.424 1.784 343.634 5.043 2.846 334.528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT142904.800S Thu Aug 26 16:37:05 2021 -8.01847706e-02 6.74140457e-01 1.77473874e+00 3.29936920e+02 1.70414592e+00 2.13412319e+02 -8.08033359e+00 -4.05214112e+00 1.96121402e+02 -3.8718 -1.6596 -0.0016 -0.0002 0.0006 3.3041 9.5193 19.1232 23.1473 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 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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 CONF55 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 2717.7635975115 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 -0.0529098211 0.000000 9.939308 0.000000 9.897821 2.157088 0.000000 11.002807 2.192509 2.156841 0.000000 10.640463 2.675061 4.183936 2.675559 0.000000 5.912495 5.603385 4.758049 5.813501 6.464677 0.000000 8.418422 4.238811 5.710184 5.076370 2.995161 5.792237 0.000000 8.688183 3.480577 5.254267 4.823683 2.859953 6.085337 1.360898 0.000000 6.586060 4.986182 6.243704 6.342477 4.808768 5.320026 2.196183 2.258959 0.000000 9.899924 3.465125 4.529682 3.171947 1.412363 5.720966 2.497509 2.989593 4.415952 0.000000 8.775443 3.230564 3.699931 2.993218 2.477711 4.195011 2.862396 3.323719 4.127771 1.546071 0.000000 9.477583 4.445145 5.784947 4.654476 2.398734 6.219704 1.456928 2.442065 3.611050 1.563601 2.532868 0.000000 11.020141 4.576016 5.298674 3.554180 2.350597 6.545393 3.821200 4.453997 5.824756 1.530874 2.537846 2.528166 0.000000 8.661604 2.406803 2.375430 2.386117 2.964741 3.670028 3.730300 3.739775 4.505629 2.641752 1.409900 3.734948 3.617930 0.000000 7.981099 4.523201 4.731915 4.274127 3.732409 3.659353 3.165686 4.004334 4.107553 2.509764 1.403902 2.910049 3.162397 2.396258 0.000000 7.674726 3.319427 2.624589 3.492405 4.337200 2.378326 4.515325 4.553564 4.697824 3.893676 2.434143 4.766165 4.824087 1.400736 2.747934 0.000000 6.937291 5.085460 4.876543 4.981555 4.902295 2.411605 4.086416 4.798894 4.356081 3.814242 2.451990 4.164988 4.489425 2.800090 1.385168 2.402050 0.000000 6.722326 4.568326 3.992393 4.667358 5.128991 1.379211 4.640246 4.991890 4.587673 4.347153 2.817231 4.926956 5.184670 2.422800 2.385870 1.384360 1.389218 0.000000 9.816469 1.354738 1.359574 1.344925 2.839074 4.845145 4.522369 4.141263 5.388219 3.209521 2.597451 4.480033 4.070530 1.523180 3.833603 2.472013 4.314184 3.769510 0.000000 7.180894 5.042545 6.261484 5.984433 4.231605 5.313559 1.349709 2.207505 1.322139 3.550962 3.433324 2.540680 4.811102 4.197346 3.253154 4.591090 3.781782 4.376918 5.236832 0.000000 7.634087 4.034453 5.607192 5.648658 4.066692 5.782733 2.099592 1.323404 1.360569 4.075849 4.004628 3.485717 5.576983 4.195466 4.436311 4.635045 4.887328 4.921692 4.716322 2.097358 0.000000 4.529708 6.356915 5.812809 6.892492 7.174824 1.385100 5.934495 6.242733 4.989291 6.405244 4.972676 6.598458 7.363520 4.608722 4.294008 3.413605 3.026716 2.367197 5.820957 5.167526 5.680810 0.000000 4.023724 7.672603 6.944995 8.135919 8.547185 2.359937 7.266418 7.605012 6.206956 7.740591 6.291445 7.918463 8.617667 5.915600 5.516688 4.652624 4.174469 3.592016 7.089957 6.414513 6.977574 1.393493 0.000000 4.027376 6.108769 6.040199 6.988785 6.807133 2.444240 5.111960 5.369883 3.808337 6.094995 4.842472 6.011264 7.234383 4.636511 4.231234 3.698176 3.230582 2.830110 5.842619 4.180220 4.623015 1.395182 2.422456 0.000000 2.730149 8.622460 8.092122 9.291890 9.465263 3.643394 7.831747 8.162384 6.463746 8.660286 7.294846 8.631946 9.617778 7.005271 6.474411 5.806362 5.193418 4.756516 8.185819 6.809475 7.365024 2.409040 1.390639 2.795633 0.000000 2.729818 7.269892 7.334360 8.308888 7.931124 3.699013 5.888000 6.135471 4.214096 7.227886 6.090266 6.923860 8.400933 5.966811 5.420143 5.076134 4.468786 4.211448 7.136088 4.763138 5.191227 2.409001 2.791027 1.393538 2.421019 0.000000 1.760422 8.437773 8.253539 9.358626 9.183751 4.152366 7.220779 7.510343 5.595512 8.425736 7.198487 8.183572 9.510998 7.016946 6.422452 5.971113 5.302975 4.993132 8.196654 6.085353 6.578608 2.769298 2.404357 2.407132 1.392987 1.390270 0.000000 10.394451 4.848420 6.406132 5.066752 2.503833 7.282390 2.087124 2.750721 4.243114 2.155787 3.454901 1.090726 2.800088 4.571067 3.967500 5.710580 5.248965 5.979264 5.059045 3.273868 3.928580 7.658485 8.986878 7.017327 9.671114 7.874527 9.164183 0.000000 9.289582 5.360701 6.469050 5.366159 3.350913 6.226216 2.063750 3.315424 3.924913 2.223638 2.895959 1.089070 2.736753 4.245639 2.758055 5.109309 3.972344 4.990075 5.215470 2.656087 4.147109 6.540604 7.778368 5.999452 8.454002 6.851335 8.033019 1.771415 0.000000 11.514616 4.385119 4.805146 2.898054 2.562397 6.611119 4.628161 5.063301 6.522919 2.145839 2.807598 3.470191 1.090587 3.530351 3.610072 4.743219 4.796698 5.282366 3.702867 5.623039 6.168422 7.587722 8.816596 7.611864 9.917434 8.864314 9.928249 3.737748 3.775602 0.000000 10.745359 5.370194 5.861513 4.307007 3.319888 6.349085 4.126065 5.003936 6.010017 2.184904 2.758084 2.838113 1.091661 3.972184 2.872076 4.967538 4.135482 5.048203 4.718805 4.880180 6.004283 7.135993 8.306221 7.086157 9.295921 8.223239 9.248287 3.280609 2.615878 1.774801 0.000000 11.802175 5.135681 6.114145 4.230287 2.598956 7.575532 4.110786 4.705167 6.258338 2.159767 3.482802 2.712931 1.092438 4.555980 4.109150 5.821187 5.473830 6.207202 4.841216 5.218648 5.931776 8.330213 9.602496 8.096454 10.548623 9.198871 10.357030 2.546059 2.952120 1.770160 1.782531 0.000000 8.344503 5.340792 5.720955 4.992662 4.045226 4.524630 3.205721 4.310385 4.376472 2.663002 2.150725 2.678227 3.003707 3.382206 1.083079 3.830668 2.118666 3.357127 4.726791 3.278364 4.833102 5.015131 6.153265 4.866450 7.008446 5.908901 6.891559 3.670244 2.142482 3.679292 2.443208 3.806206 0.000000 7.812988 3.414026 2.240396 3.751248 5.008669 2.574878 5.366888 5.194750 5.333304 4.787855 3.417984 5.712526 5.720996 2.162316 3.827930 1.080400 3.369390 2.122627 2.644855 5.431551 5.156301 3.606344 4.704855 4.014412 5.868022 5.333858 6.122085 6.604538 6.135275 5.517487 5.942471 6.698047 4.910371 0.000000 10.174658 2.340663 4.191330 3.117103 0.971535 6.383837 2.575474 2.063804 4.154299 1.955029 2.735457 2.473196 3.202617 3.042459 3.951137 4.300422 4.998844 5.113094 2.901453 3.790887 3.245204 6.957508 8.348784 6.443005 9.176077 7.486224 8.787118 2.587630 3.532381 3.500964 4.079846 3.430149 4.343183 4.900852 0.000000 6.488016 6.153620 5.913941 6.031380 5.845312 2.656392 4.700119 5.555292 4.777755 4.658701 3.432457 4.789171 5.202963 3.883019 2.156465 3.382818 1.083051 2.146876 5.395544 4.165712 5.538902 2.954828 3.855382 3.232591 4.763979 4.272518 4.927036 5.866430 4.379182 5.589141 4.667335 6.141547 2.452310 4.258116 5.945189 0.000000 6.927226 5.886417 6.898235 6.570391 4.890526 5.312262 2.137808 3.235838 2.146198 3.954338 3.755833 2.882378 4.982259 4.678275 3.171847 4.951149 3.595599 4.453461 5.892610 1.078610 3.153754 5.086022 6.224580 4.170130 6.567667 4.664075 5.876186 3.667841 2.561759 5.858346 4.814074 5.412865 2.935431 5.868567 4.611181 3.713171 0.000000 7.767533 4.108583 5.708027 6.004831 4.663815 6.199775 3.139344 2.102370 2.153965 4.904888 4.783417 4.467533 6.424810 4.708046 5.324145 5.047371 5.659508 5.470412 4.987940 3.139332 1.078957 6.050202 7.297689 4.975019 7.622621 5.443476 6.797611 4.821591 5.197231 6.917046 6.934170 6.769936 5.822668 5.365098 3.752266 6.342640 4.166421 0.000000 4.888416 8.067145 7.069088 8.301881 8.990698 2.551547 7.986745 8.343050 7.114816 8.171541 6.669272 8.505171 8.918325 6.220378 5.901019 4.902717 4.524403 3.881208 7.341452 7.233267 7.817197 2.141076 1.082865 3.395768 2.158438 3.873724 3.394354 9.587122 8.348412 9.012350 8.567032 9.947879 6.556035 4.866073 8.880416 4.197196 7.026682 8.149437 0.000000 4.870308 5.218693 5.436556 6.217928 5.820717 2.725114 4.089456 4.289408 2.846270 5.176920 4.028709 5.054562 6.414475 3.888013 3.593930 3.194684 2.887528 2.576815 5.070118 3.238329 3.578024 2.165806 3.410087 1.082404 3.877919 2.140494 3.382822 6.030190 5.152067 6.832006 6.369807 7.225672 4.260862 3.647217 5.407321 3.164601 3.411370 3.995606 4.296566 0.000000 2.865027 9.639631 8.998668 10.253381 10.515627 4.510144 8.897424 9.243773 7.517447 9.690082 8.305683 9.674010 10.597924 8.000036 7.447011 6.761653 6.133061 5.703147 9.164709 7.857579 8.434835 3.393440 2.151632 3.877951 1.082345 3.399157 2.150378 10.718765 9.456492 10.875784 10.232138 11.542762 7.950252 6.765862 10.244660 5.628022 7.568941 8.670955 2.496811 4.960193 0.000000 2.873483 7.395376 7.753698 8.621125 7.947342 4.584796 5.642636 5.831367 3.728258 7.312305 6.350218 6.813557 8.564887 6.326744 5.759921 5.617044 5.016199 4.879061 7.440266 4.442262 4.765107 3.390110 3.873418 2.147384 3.402575 1.082398 2.152588 7.677578 6.774906 9.116508 8.444476 9.267758 6.163525 5.922538 7.411909 4.876623 4.401904 4.964698 4.956099 2.457706 4.293395 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142009 0.1015047 0.0897760 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 -1769.79305025133 -1769.79305025 1 1.763826192724e+03 -9.595168057567e+03 3.343838126902e+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. PT964.400S Thu Aug 26 16:37:47 2021 GINC-DEPAZ20 PAULAPLA 26-Aug-2021 0 Wavefunction mefentrifluconazole CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7930503 RMSD=7.277e-09 Dipole=0.0866374,1.055565,-1.5776132 Quadrupole=-13.490205,5.6409067,7.8492983,11.4903775,-2.6752433,-4.0478255 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.4494907 0.8364116173 0.3675262842 0 3.1912849833 -1.1148061413 1.7951257311 0 2.6602670371 -2.9986692492 0.8884240733 0 4.2228361882 -1.8133808341 -0.0090339616 0 4.1905683894 0.8468160319 0.2754472708 0 -1.4613179269 -1.9095733801 -1.224734836 0 1.7779953528 2.6191885664 0.371251306 0 2.0433615991 2.1667209492 1.6269974447 0 -0.1702636584 2.5446295526 1.3821650984 0 3.3720980213 1.1269170856 -0.8409843045 0 2.1900365373 0.1442248304 -1.0064606373 0 2.8110596184 2.5745136374 -0.6551121994 0 4.2969398761 1.0881693807 -2.0603048316 0 1.9796205376 -1.0476877009 -0.283351354 0 1.1901293371 0.5148673441 -1.9195592999 0 0.7509447541 -1.7142037203 -0.3737588295 0 -0.0166499065 -0.1556605424 -2.0325492519 0 -0.253253483 -1.2444978077 -1.2028629406 0 3.024958498 -1.7220752679 0.5955951842 0 0.4496672941 2.8245443644 0.2484165686 0 0.8469708096 2.1445292146 2.192288885 0 -2.5923919239 -1.2080371968 -0.8413032362 0 -3.8129650244 -1.7192485894 -1.2779794486 0 -2.5468434208 -0.077210306 -0.0254056917 0 -4.9979903598 -1.095305123 -0.9034301976 0 -3.7347417044 0.5509726109 0.3436889138 0 -4.9500531851 0.0397710302 -0.0973804639 0 3.6450513675 3.2086392026 -0.3517550288 0 2.3796801154 2.9785128573 -1.5698635134 0 4.7722134977 0.1077567501 -2.1081126182 0 3.749399754 1.2601087104 -2.9889384782 0 5.0780605847 1.8444929204 -1.9542542904 0 1.3482632819 1.3787816464 -2.5533625002 0 0.5625704 -2.6056739418 0.2068091858 0 3.697391268 1.057531545 1.0855431033 0 -0.7826588291 0.1769140334 -2.7222035604 0 -0.0092063878 3.1695858835 -0.6646993031 0 0.7077382104 1.8336488701 3.2160642183 0 -3.8209210275 -2.6014143539 -1.9059264065 0 -1.606364294 0.3239667507 0.3297763797 0 -5.9512785514 -1.4835780057 -1.2380300764 0 -3.7043999923 1.4288769227 0.9761033017 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 CONF55 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 2717.7635975115 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 -0.0529098211 0.000000 9.939308 0.000000 9.897821 2.157088 0.000000 11.002807 2.192509 2.156841 0.000000 10.640463 2.675061 4.183936 2.675559 0.000000 5.912495 5.603385 4.758049 5.813501 6.464677 0.000000 8.418422 4.238811 5.710184 5.076370 2.995161 5.792237 0.000000 8.688183 3.480577 5.254267 4.823683 2.859953 6.085337 1.360898 0.000000 6.586060 4.986182 6.243704 6.342477 4.808768 5.320026 2.196183 2.258959 0.000000 9.899924 3.465125 4.529682 3.171947 1.412363 5.720966 2.497509 2.989593 4.415952 0.000000 8.775443 3.230564 3.699931 2.993218 2.477711 4.195011 2.862396 3.323719 4.127771 1.546071 0.000000 9.477583 4.445145 5.784947 4.654476 2.398734 6.219704 1.456928 2.442065 3.611050 1.563601 2.532868 0.000000 11.020141 4.576016 5.298674 3.554180 2.350597 6.545393 3.821200 4.453997 5.824756 1.530874 2.537846 2.528166 0.000000 8.661604 2.406803 2.375430 2.386117 2.964741 3.670028 3.730300 3.739775 4.505629 2.641752 1.409900 3.734948 3.617930 0.000000 7.981099 4.523201 4.731915 4.274127 3.732409 3.659353 3.165686 4.004334 4.107553 2.509764 1.403902 2.910049 3.162397 2.396258 0.000000 7.674726 3.319427 2.624589 3.492405 4.337200 2.378326 4.515325 4.553564 4.697824 3.893676 2.434143 4.766165 4.824087 1.400736 2.747934 0.000000 6.937291 5.085460 4.876543 4.981555 4.902295 2.411605 4.086416 4.798894 4.356081 3.814242 2.451990 4.164988 4.489425 2.800090 1.385168 2.402050 0.000000 6.722326 4.568326 3.992393 4.667358 5.128991 1.379211 4.640246 4.991890 4.587673 4.347153 2.817231 4.926956 5.184670 2.422800 2.385870 1.384360 1.389218 0.000000 9.816469 1.354738 1.359574 1.344925 2.839074 4.845145 4.522369 4.141263 5.388219 3.209521 2.597451 4.480033 4.070530 1.523180 3.833603 2.472013 4.314184 3.769510 0.000000 7.180894 5.042545 6.261484 5.984433 4.231605 5.313559 1.349709 2.207505 1.322139 3.550962 3.433324 2.540680 4.811102 4.197346 3.253154 4.591090 3.781782 4.376918 5.236832 0.000000 7.634087 4.034453 5.607192 5.648658 4.066692 5.782733 2.099592 1.323404 1.360569 4.075849 4.004628 3.485717 5.576983 4.195466 4.436311 4.635045 4.887328 4.921692 4.716322 2.097358 0.000000 4.529708 6.356915 5.812809 6.892492 7.174824 1.385100 5.934495 6.242733 4.989291 6.405244 4.972676 6.598458 7.363520 4.608722 4.294008 3.413605 3.026716 2.367197 5.820957 5.167526 5.680810 0.000000 4.023724 7.672603 6.944995 8.135919 8.547185 2.359937 7.266418 7.605012 6.206956 7.740591 6.291445 7.918463 8.617667 5.915600 5.516688 4.652624 4.174469 3.592016 7.089957 6.414513 6.977574 1.393493 0.000000 4.027376 6.108769 6.040199 6.988785 6.807133 2.444240 5.111960 5.369883 3.808337 6.094995 4.842472 6.011264 7.234383 4.636511 4.231234 3.698176 3.230582 2.830110 5.842619 4.180220 4.623015 1.395182 2.422456 0.000000 2.730149 8.622460 8.092122 9.291890 9.465263 3.643394 7.831747 8.162384 6.463746 8.660286 7.294846 8.631946 9.617778 7.005271 6.474411 5.806362 5.193418 4.756516 8.185819 6.809475 7.365024 2.409040 1.390639 2.795633 0.000000 2.729818 7.269892 7.334360 8.308888 7.931124 3.699013 5.888000 6.135471 4.214096 7.227886 6.090266 6.923860 8.400933 5.966811 5.420143 5.076134 4.468786 4.211448 7.136088 4.763138 5.191227 2.409001 2.791027 1.393538 2.421019 0.000000 1.760422 8.437773 8.253539 9.358626 9.183751 4.152366 7.220779 7.510343 5.595512 8.425736 7.198487 8.183572 9.510998 7.016946 6.422452 5.971113 5.302975 4.993132 8.196654 6.085353 6.578608 2.769298 2.404357 2.407132 1.392987 1.390270 0.000000 10.394451 4.848420 6.406132 5.066752 2.503833 7.282390 2.087124 2.750721 4.243114 2.155787 3.454901 1.090726 2.800088 4.571067 3.967500 5.710580 5.248965 5.979264 5.059045 3.273868 3.928580 7.658485 8.986878 7.017327 9.671114 7.874527 9.164183 0.000000 9.289582 5.360701 6.469050 5.366159 3.350913 6.226216 2.063750 3.315424 3.924913 2.223638 2.895959 1.089070 2.736753 4.245639 2.758055 5.109309 3.972344 4.990075 5.215470 2.656087 4.147109 6.540604 7.778368 5.999452 8.454002 6.851335 8.033019 1.771415 0.000000 11.514616 4.385119 4.805146 2.898054 2.562397 6.611119 4.628161 5.063301 6.522919 2.145839 2.807598 3.470191 1.090587 3.530351 3.610072 4.743219 4.796698 5.282366 3.702867 5.623039 6.168422 7.587722 8.816596 7.611864 9.917434 8.864314 9.928249 3.737748 3.775602 0.000000 10.745359 5.370194 5.861513 4.307007 3.319888 6.349085 4.126065 5.003936 6.010017 2.184904 2.758084 2.838113 1.091661 3.972184 2.872076 4.967538 4.135482 5.048203 4.718805 4.880180 6.004283 7.135993 8.306221 7.086157 9.295921 8.223239 9.248287 3.280609 2.615878 1.774801 0.000000 11.802175 5.135681 6.114145 4.230287 2.598956 7.575532 4.110786 4.705167 6.258338 2.159767 3.482802 2.712931 1.092438 4.555980 4.109150 5.821187 5.473830 6.207202 4.841216 5.218648 5.931776 8.330213 9.602496 8.096454 10.548623 9.198871 10.357030 2.546059 2.952120 1.770160 1.782531 0.000000 8.344503 5.340792 5.720955 4.992662 4.045226 4.524630 3.205721 4.310385 4.376472 2.663002 2.150725 2.678227 3.003707 3.382206 1.083079 3.830668 2.118666 3.357127 4.726791 3.278364 4.833102 5.015131 6.153265 4.866450 7.008446 5.908901 6.891559 3.670244 2.142482 3.679292 2.443208 3.806206 0.000000 7.812988 3.414026 2.240396 3.751248 5.008669 2.574878 5.366888 5.194750 5.333304 4.787855 3.417984 5.712526 5.720996 2.162316 3.827930 1.080400 3.369390 2.122627 2.644855 5.431551 5.156301 3.606344 4.704855 4.014412 5.868022 5.333858 6.122085 6.604538 6.135275 5.517487 5.942471 6.698047 4.910371 0.000000 10.174658 2.340663 4.191330 3.117103 0.971535 6.383837 2.575474 2.063804 4.154299 1.955029 2.735457 2.473196 3.202617 3.042459 3.951137 4.300422 4.998844 5.113094 2.901453 3.790887 3.245204 6.957508 8.348784 6.443005 9.176077 7.486224 8.787118 2.587630 3.532381 3.500964 4.079846 3.430149 4.343183 4.900852 0.000000 6.488016 6.153620 5.913941 6.031380 5.845312 2.656392 4.700119 5.555292 4.777755 4.658701 3.432457 4.789171 5.202963 3.883019 2.156465 3.382818 1.083051 2.146876 5.395544 4.165712 5.538902 2.954828 3.855382 3.232591 4.763979 4.272518 4.927036 5.866430 4.379182 5.589141 4.667335 6.141547 2.452310 4.258116 5.945189 0.000000 6.927226 5.886417 6.898235 6.570391 4.890526 5.312262 2.137808 3.235838 2.146198 3.954338 3.755833 2.882378 4.982259 4.678275 3.171847 4.951149 3.595599 4.453461 5.892610 1.078610 3.153754 5.086022 6.224580 4.170130 6.567667 4.664075 5.876186 3.667841 2.561759 5.858346 4.814074 5.412865 2.935431 5.868567 4.611181 3.713171 0.000000 7.767533 4.108583 5.708027 6.004831 4.663815 6.199775 3.139344 2.102370 2.153965 4.904888 4.783417 4.467533 6.424810 4.708046 5.324145 5.047371 5.659508 5.470412 4.987940 3.139332 1.078957 6.050202 7.297689 4.975019 7.622621 5.443476 6.797611 4.821591 5.197231 6.917046 6.934170 6.769936 5.822668 5.365098 3.752266 6.342640 4.166421 0.000000 4.888416 8.067145 7.069088 8.301881 8.990698 2.551547 7.986745 8.343050 7.114816 8.171541 6.669272 8.505171 8.918325 6.220378 5.901019 4.902717 4.524403 3.881208 7.341452 7.233267 7.817197 2.141076 1.082865 3.395768 2.158438 3.873724 3.394354 9.587122 8.348412 9.012350 8.567032 9.947879 6.556035 4.866073 8.880416 4.197196 7.026682 8.149437 0.000000 4.870308 5.218693 5.436556 6.217928 5.820717 2.725114 4.089456 4.289408 2.846270 5.176920 4.028709 5.054562 6.414475 3.888013 3.593930 3.194684 2.887528 2.576815 5.070118 3.238329 3.578024 2.165806 3.410087 1.082404 3.877919 2.140494 3.382822 6.030190 5.152067 6.832006 6.369807 7.225672 4.260862 3.647217 5.407321 3.164601 3.411370 3.995606 4.296566 0.000000 2.865027 9.639631 8.998668 10.253381 10.515627 4.510144 8.897424 9.243773 7.517447 9.690082 8.305683 9.674010 10.597924 8.000036 7.447011 6.761653 6.133061 5.703147 9.164709 7.857579 8.434835 3.393440 2.151632 3.877951 1.082345 3.399157 2.150378 10.718765 9.456492 10.875784 10.232138 11.542762 7.950252 6.765862 10.244660 5.628022 7.568941 8.670955 2.496811 4.960193 0.000000 2.873483 7.395376 7.753698 8.621125 7.947342 4.584796 5.642636 5.831367 3.728258 7.312305 6.350218 6.813557 8.564887 6.326744 5.759921 5.617044 5.016199 4.879061 7.440266 4.442262 4.765107 3.390110 3.873418 2.147384 3.402575 1.082398 2.152588 7.677578 6.774906 9.116508 8.444476 9.267758 6.163525 5.922538 7.411909 4.876623 4.401904 4.964698 4.956099 2.457706 4.293395 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142009 0.1015047 0.0897760 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 -1769.79305025133 -1769.79305025142 -0.000000000092 -1769.79305025 2 1.763826192588e+03 -9.595168058596e+03 3.343838128066e+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 -1769.63729890 2 Singlet-A 4.5425 272.94 0.1018 0.000 102 104 0.69164 3 Singlet-A 4.8993 253.07 0.0181 0.000 100 107 -0.18619 100 108 -0.11380 102 105 0.55902 102 106 0.31819 4 Singlet-A 5.0457 245.72 0.0449 0.000 97 104 0.12707 98 104 -0.16404 99 103 0.10543 99 104 -0.17742 100 103 0.14137 101 103 0.55812 101 104 0.17086 102 105 -0.13049 5 Singlet-A 5.1841 239.16 0.0010 0.000 102 105 -0.34961 102 106 0.59977 6 Singlet-A 5.3340 232.44 0.0099 0.000 100 103 0.52243 101 103 -0.20425 101 104 0.20343 102 107 -0.33483 7 Singlet-A 5.4411 227.87 0.0399 0.000 100 103 0.26323 102 107 0.47331 102 108 -0.40018 102 109 0.14044 8 Singlet-A 5.4452 227.70 0.0162 0.000 98 103 -0.26170 99 103 0.57697 100 103 -0.18092 101 104 0.16061 9 Singlet-A 5.5067 225.15 0.2323 0.000 98 103 -0.16282 99 103 0.11574 100 103 0.26733 100 104 -0.12566 100 105 0.11046 101 104 -0.20206 102 107 0.22566 102 108 0.49011 10 Singlet-A 5.6411 219.79 0.0099 0.000 98 103 0.37346 100 104 -0.27096 101 103 -0.16197 101 104 0.42189 102 107 0.14294 102 108 0.15278 PT61866.300S Thu Aug 26 17:20:46 2021 GINC-DEPAZ20 PAULAPLA 26-Aug-2021 0 Electronic spectrum mefentrifluconazole CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.7930503 RMSD=4.471e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.4494907 0.8364116173 0.3675262842 0 3.1912849833 -1.1148061413 1.7951257311 0 2.6602670371 -2.9986692492 0.8884240733 0 4.2228361882 -1.8133808341 -0.0090339616 0 4.1905683894 0.8468160319 0.2754472708 0 -1.4613179269 -1.9095733801 -1.224734836 0 1.7779953528 2.6191885664 0.371251306 0 2.0433615991 2.1667209492 1.6269974447 0 -0.1702636584 2.5446295526 1.3821650984 0 3.3720980213 1.1269170856 -0.8409843045 0 2.1900365373 0.1442248304 -1.0064606373 0 2.8110596184 2.5745136374 -0.6551121994 0 4.2969398761 1.0881693807 -2.0603048316 0 1.9796205376 -1.0476877009 -0.283351354 0 1.1901293371 0.5148673441 -1.9195592999 0 0.7509447541 -1.7142037203 -0.3737588295 0 -0.0166499065 -0.1556605424 -2.0325492519 0 -0.253253483 -1.2444978077 -1.2028629406 0 3.024958498 -1.7220752679 0.5955951842 0 0.4496672941 2.8245443644 0.2484165686 0 0.8469708096 2.1445292146 2.192288885 0 -2.5923919239 -1.2080371968 -0.8413032362 0 -3.8129650244 -1.7192485894 -1.2779794486 0 -2.5468434208 -0.077210306 -0.0254056917 0 -4.9979903598 -1.095305123 -0.9034301976 0 -3.7347417044 0.5509726109 0.3436889138 0 -4.9500531851 0.0397710302 -0.0973804639 0 3.6450513675 3.2086392026 -0.3517550288 0 2.3796801154 2.9785128573 -1.5698635134 0 4.7722134977 0.1077567501 -2.1081126182 0 3.749399754 1.2601087104 -2.9889384782 0 5.0780605847 1.8444929204 -1.9542542904 0 1.3482632819 1.3787816464 -2.5533625002 0 0.5625704 -2.6056739418 0.2068091858 0 3.697391268 1.057531545 1.0855431033 0 -0.7826588291 0.1769140334 -2.7222035604 0 -0.0092063878 3.1695858835 -0.6646993031 0 0.7077382104 1.8336488701 3.2160642183 0 -3.8209210275 -2.6014143539 -1.9059264065 0 -1.606364294 0.3239667507 0.3297763797 0 -5.9512785514 -1.4835780057 -1.2380300764 0 -3.7043999923 1.4288769227 0.9761033017 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 CONF55 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 2717.7635975115 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 -0.0529098211 0.000000 9.939308 0.000000 9.897821 2.157088 0.000000 11.002807 2.192509 2.156841 0.000000 10.640463 2.675061 4.183936 2.675559 0.000000 5.912495 5.603385 4.758049 5.813501 6.464677 0.000000 8.418422 4.238811 5.710184 5.076370 2.995161 5.792237 0.000000 8.688183 3.480577 5.254267 4.823683 2.859953 6.085337 1.360898 0.000000 6.586060 4.986182 6.243704 6.342477 4.808768 5.320026 2.196183 2.258959 0.000000 9.899924 3.465125 4.529682 3.171947 1.412363 5.720966 2.497509 2.989593 4.415952 0.000000 8.775443 3.230564 3.699931 2.993218 2.477711 4.195011 2.862396 3.323719 4.127771 1.546071 0.000000 9.477583 4.445145 5.784947 4.654476 2.398734 6.219704 1.456928 2.442065 3.611050 1.563601 2.532868 0.000000 11.020141 4.576016 5.298674 3.554180 2.350597 6.545393 3.821200 4.453997 5.824756 1.530874 2.537846 2.528166 0.000000 8.661604 2.406803 2.375430 2.386117 2.964741 3.670028 3.730300 3.739775 4.505629 2.641752 1.409900 3.734948 3.617930 0.000000 7.981099 4.523201 4.731915 4.274127 3.732409 3.659353 3.165686 4.004334 4.107553 2.509764 1.403902 2.910049 3.162397 2.396258 0.000000 7.674726 3.319427 2.624589 3.492405 4.337200 2.378326 4.515325 4.553564 4.697824 3.893676 2.434143 4.766165 4.824087 1.400736 2.747934 0.000000 6.937291 5.085460 4.876543 4.981555 4.902295 2.411605 4.086416 4.798894 4.356081 3.814242 2.451990 4.164988 4.489425 2.800090 1.385168 2.402050 0.000000 6.722326 4.568326 3.992393 4.667358 5.128991 1.379211 4.640246 4.991890 4.587673 4.347153 2.817231 4.926956 5.184670 2.422800 2.385870 1.384360 1.389218 0.000000 9.816469 1.354738 1.359574 1.344925 2.839074 4.845145 4.522369 4.141263 5.388219 3.209521 2.597451 4.480033 4.070530 1.523180 3.833603 2.472013 4.314184 3.769510 0.000000 7.180894 5.042545 6.261484 5.984433 4.231605 5.313559 1.349709 2.207505 1.322139 3.550962 3.433324 2.540680 4.811102 4.197346 3.253154 4.591090 3.781782 4.376918 5.236832 0.000000 7.634087 4.034453 5.607192 5.648658 4.066692 5.782733 2.099592 1.323404 1.360569 4.075849 4.004628 3.485717 5.576983 4.195466 4.436311 4.635045 4.887328 4.921692 4.716322 2.097358 0.000000 4.529708 6.356915 5.812809 6.892492 7.174824 1.385100 5.934495 6.242733 4.989291 6.405244 4.972676 6.598458 7.363520 4.608722 4.294008 3.413605 3.026716 2.367197 5.820957 5.167526 5.680810 0.000000 4.023724 7.672603 6.944995 8.135919 8.547185 2.359937 7.266418 7.605012 6.206956 7.740591 6.291445 7.918463 8.617667 5.915600 5.516688 4.652624 4.174469 3.592016 7.089957 6.414513 6.977574 1.393493 0.000000 4.027376 6.108769 6.040199 6.988785 6.807133 2.444240 5.111960 5.369883 3.808337 6.094995 4.842472 6.011264 7.234383 4.636511 4.231234 3.698176 3.230582 2.830110 5.842619 4.180220 4.623015 1.395182 2.422456 0.000000 2.730149 8.622460 8.092122 9.291890 9.465263 3.643394 7.831747 8.162384 6.463746 8.660286 7.294846 8.631946 9.617778 7.005271 6.474411 5.806362 5.193418 4.756516 8.185819 6.809475 7.365024 2.409040 1.390639 2.795633 0.000000 2.729818 7.269892 7.334360 8.308888 7.931124 3.699013 5.888000 6.135471 4.214096 7.227886 6.090266 6.923860 8.400933 5.966811 5.420143 5.076134 4.468786 4.211448 7.136088 4.763138 5.191227 2.409001 2.791027 1.393538 2.421019 0.000000 1.760422 8.437773 8.253539 9.358626 9.183751 4.152366 7.220779 7.510343 5.595512 8.425736 7.198487 8.183572 9.510998 7.016946 6.422452 5.971113 5.302975 4.993132 8.196654 6.085353 6.578608 2.769298 2.404357 2.407132 1.392987 1.390270 0.000000 10.394451 4.848420 6.406132 5.066752 2.503833 7.282390 2.087124 2.750721 4.243114 2.155787 3.454901 1.090726 2.800088 4.571067 3.967500 5.710580 5.248965 5.979264 5.059045 3.273868 3.928580 7.658485 8.986878 7.017327 9.671114 7.874527 9.164183 0.000000 9.289582 5.360701 6.469050 5.366159 3.350913 6.226216 2.063750 3.315424 3.924913 2.223638 2.895959 1.089070 2.736753 4.245639 2.758055 5.109309 3.972344 4.990075 5.215470 2.656087 4.147109 6.540604 7.778368 5.999452 8.454002 6.851335 8.033019 1.771415 0.000000 11.514616 4.385119 4.805146 2.898054 2.562397 6.611119 4.628161 5.063301 6.522919 2.145839 2.807598 3.470191 1.090587 3.530351 3.610072 4.743219 4.796698 5.282366 3.702867 5.623039 6.168422 7.587722 8.816596 7.611864 9.917434 8.864314 9.928249 3.737748 3.775602 0.000000 10.745359 5.370194 5.861513 4.307007 3.319888 6.349085 4.126065 5.003936 6.010017 2.184904 2.758084 2.838113 1.091661 3.972184 2.872076 4.967538 4.135482 5.048203 4.718805 4.880180 6.004283 7.135993 8.306221 7.086157 9.295921 8.223239 9.248287 3.280609 2.615878 1.774801 0.000000 11.802175 5.135681 6.114145 4.230287 2.598956 7.575532 4.110786 4.705167 6.258338 2.159767 3.482802 2.712931 1.092438 4.555980 4.109150 5.821187 5.473830 6.207202 4.841216 5.218648 5.931776 8.330213 9.602496 8.096454 10.548623 9.198871 10.357030 2.546059 2.952120 1.770160 1.782531 0.000000 8.344503 5.340792 5.720955 4.992662 4.045226 4.524630 3.205721 4.310385 4.376472 2.663002 2.150725 2.678227 3.003707 3.382206 1.083079 3.830668 2.118666 3.357127 4.726791 3.278364 4.833102 5.015131 6.153265 4.866450 7.008446 5.908901 6.891559 3.670244 2.142482 3.679292 2.443208 3.806206 0.000000 7.812988 3.414026 2.240396 3.751248 5.008669 2.574878 5.366888 5.194750 5.333304 4.787855 3.417984 5.712526 5.720996 2.162316 3.827930 1.080400 3.369390 2.122627 2.644855 5.431551 5.156301 3.606344 4.704855 4.014412 5.868022 5.333858 6.122085 6.604538 6.135275 5.517487 5.942471 6.698047 4.910371 0.000000 10.174658 2.340663 4.191330 3.117103 0.971535 6.383837 2.575474 2.063804 4.154299 1.955029 2.735457 2.473196 3.202617 3.042459 3.951137 4.300422 4.998844 5.113094 2.901453 3.790887 3.245204 6.957508 8.348784 6.443005 9.176077 7.486224 8.787118 2.587630 3.532381 3.500964 4.079846 3.430149 4.343183 4.900852 0.000000 6.488016 6.153620 5.913941 6.031380 5.845312 2.656392 4.700119 5.555292 4.777755 4.658701 3.432457 4.789171 5.202963 3.883019 2.156465 3.382818 1.083051 2.146876 5.395544 4.165712 5.538902 2.954828 3.855382 3.232591 4.763979 4.272518 4.927036 5.866430 4.379182 5.589141 4.667335 6.141547 2.452310 4.258116 5.945189 0.000000 6.927226 5.886417 6.898235 6.570391 4.890526 5.312262 2.137808 3.235838 2.146198 3.954338 3.755833 2.882378 4.982259 4.678275 3.171847 4.951149 3.595599 4.453461 5.892610 1.078610 3.153754 5.086022 6.224580 4.170130 6.567667 4.664075 5.876186 3.667841 2.561759 5.858346 4.814074 5.412865 2.935431 5.868567 4.611181 3.713171 0.000000 7.767533 4.108583 5.708027 6.004831 4.663815 6.199775 3.139344 2.102370 2.153965 4.904888 4.783417 4.467533 6.424810 4.708046 5.324145 5.047371 5.659508 5.470412 4.987940 3.139332 1.078957 6.050202 7.297689 4.975019 7.622621 5.443476 6.797611 4.821591 5.197231 6.917046 6.934170 6.769936 5.822668 5.365098 3.752266 6.342640 4.166421 0.000000 4.888416 8.067145 7.069088 8.301881 8.990698 2.551547 7.986745 8.343050 7.114816 8.171541 6.669272 8.505171 8.918325 6.220378 5.901019 4.902717 4.524403 3.881208 7.341452 7.233267 7.817197 2.141076 1.082865 3.395768 2.158438 3.873724 3.394354 9.587122 8.348412 9.012350 8.567032 9.947879 6.556035 4.866073 8.880416 4.197196 7.026682 8.149437 0.000000 4.870308 5.218693 5.436556 6.217928 5.820717 2.725114 4.089456 4.289408 2.846270 5.176920 4.028709 5.054562 6.414475 3.888013 3.593930 3.194684 2.887528 2.576815 5.070118 3.238329 3.578024 2.165806 3.410087 1.082404 3.877919 2.140494 3.382822 6.030190 5.152067 6.832006 6.369807 7.225672 4.260862 3.647217 5.407321 3.164601 3.411370 3.995606 4.296566 0.000000 2.865027 9.639631 8.998668 10.253381 10.515627 4.510144 8.897424 9.243773 7.517447 9.690082 8.305683 9.674010 10.597924 8.000036 7.447011 6.761653 6.133061 5.703147 9.164709 7.857579 8.434835 3.393440 2.151632 3.877951 1.082345 3.399157 2.150378 10.718765 9.456492 10.875784 10.232138 11.542762 7.950252 6.765862 10.244660 5.628022 7.568941 8.670955 2.496811 4.960193 0.000000 2.873483 7.395376 7.753698 8.621125 7.947342 4.584796 5.642636 5.831367 3.728258 7.312305 6.350218 6.813557 8.564887 6.326744 5.759921 5.617044 5.016199 4.879061 7.440266 4.442262 4.765107 3.390110 3.873418 2.147384 3.402575 1.082398 2.152588 7.677578 6.774906 9.116508 8.444476 9.267758 6.163525 5.922538 7.411909 4.876623 4.401904 4.964698 4.956099 2.457706 4.293395 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3142009 0.1015047 0.0897760 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 -1769.79754369560 -1769.88729440886 -0.089750713260 -1769.88701175396 0.000282654900 -1769.88805060580 -0.001038851845 -1769.88809206118 -0.000041455373 -1769.88810714476 -0.000015083585 -1769.88810961863 -0.000002473868 -1769.88810969250 -0.000000073874 -1769.88810971720 -0.000000024698 -1769.88810971801 -0.000000000804 -1769.88810971806 -0.000000000057 -1769.88810971848 -0.000000000411 -1769.88810972 12 1.763362817690e+03 -9.595396671686e+03 3.344435056587e+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. PT57957.500S Thu Aug 26 18:01:03 2021 GINC-DEPAZ20 PAULAPLA 26-Aug-2021 0 Single Point mefentrifluconazole CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8881097 RMSD=4.450e-09 Dipole=0.1532887,0.9961756,-1.5283965 Quadrupole=-13.2811203,5.6248471,7.6562733,11.2041109,-2.5153539,-3.9004703 PG=C01[X(C18H15Cl1F3N3O2)] 0 -6.4494907 0.8364116173 0.3675262842 0 3.1912849833 -1.1148061413 1.7951257311 0 2.6602670371 -2.9986692492 0.8884240733 0 4.2228361882 -1.8133808341 -0.0090339616 0 4.1905683894 0.8468160319 0.2754472708 0 -1.4613179269 -1.9095733801 -1.224734836 0 1.7779953528 2.6191885664 0.371251306 0 2.0433615991 2.1667209492 1.6269974447 0 -0.1702636584 2.5446295526 1.3821650984 0 3.3720980213 1.1269170856 -0.8409843045 0 2.1900365373 0.1442248304 -1.0064606373 0 2.8110596184 2.5745136374 -0.6551121994 0 4.2969398761 1.0881693807 -2.0603048316 0 1.9796205376 -1.0476877009 -0.283351354 0 1.1901293371 0.5148673441 -1.9195592999 0 0.7509447541 -1.7142037203 -0.3737588295 0 -0.0166499065 -0.1556605424 -2.0325492519 0 -0.253253483 -1.2444978077 -1.2028629406 0 3.024958498 -1.7220752679 0.5955951842 0 0.4496672941 2.8245443644 0.2484165686 0 0.8469708096 2.1445292146 2.192288885 0 -2.5923919239 -1.2080371968 -0.8413032362 0 -3.8129650244 -1.7192485894 -1.2779794486 0 -2.5468434208 -0.077210306 -0.0254056917 0 -4.9979903598 -1.095305123 -0.9034301976 0 -3.7347417044 0.5509726109 0.3436889138 0 -4.9500531851 0.0397710302 -0.0973804639 0 3.6450513675 3.2086392026 -0.3517550288 0 2.3796801154 2.9785128573 -1.5698635134 0 4.7722134977 0.1077567501 -2.1081126182 0 3.749399754 1.2601087104 -2.9889384782 0 5.0780605847 1.8444929204 -1.9542542904 0 1.3482632819 1.3787816464 -2.5533625002 0 0.5625704 -2.6056739418 0.2068091858 0 3.697391268 1.057531545 1.0855431033 0 -0.7826588291 0.1769140334 -2.7222035604 0 -0.0092063878 3.1695858835 -0.6646993031 0 0.7077382104 1.8336488701 3.2160642183 0 -3.8209210275 -2.6014143539 -1.9059264065 0 -1.606364294 0.3239667507 0.3297763797 0 -5.9512785514 -1.4835780057 -1.2380300764 0 -3.7043999923 1.4288769227 0.9761033017