Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF4 gas EM64L-G16RevC.01 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511803/Gau-35571.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511803/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF4/opt-b #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 epoxiconazole_RS CONF4 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 35 19 16 14 14 14 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 34.9688527 18.9984033 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 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 0 2 2 2 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 -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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7291 1.3364 1.411 1.412 1.3352 1.4371 1.3409 1.3109 1.3076 1.3496 1.4698 1.5185 1.4907 1.4835 1.0894 1.0918 1.0897 1.3909 1.3897 1.3909 1.39 1.3855 1.0831 1.386 1.0824 1.3838 1.3859 1.0819 1.3817 1.0814 1.3817 1.0816 1.0792 1.386 1.081 1.3856 1.0815 1.0816 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 120.6477 109.6713 129.5184 102.6533 102.5917 113.3663 116.2152 121.0804 119.4832 115.0897 117.5848 114.3203 122.9999 115.9635 115.1605 112.0026 107.9868 108.8193 108.8832 111.0858 107.9323 120.2961 120.3682 119.3101 120.3439 121.4016 118.2478 120.671 119.8441 119.4801 120.6764 119.9842 119.3353 119.5909 118.9618 121.4471 120.894 119.0107 120.0946 118.7252 121.0042 120.2703 118.7225 121.0984 120.1784 110.2069 123.1781 126.6147 119.431 119.8699 120.6988 119.9076 119.8486 120.2433 119.0946 119.0128 121.8919 120.0688 119.5291 120.402 114.8711 121.7592 123.369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -176.4515 -0.6612 73.3964 -166.7232 -49.8098 -101.4628 18.4176 135.331 0.8084 -179.0087 176.1126 -3.7045 0.3244 -179.3814 -0.5598 179.2494 0.1408 179.8412 4.414 156.0649 -151.0317 0.6192 -165.4408 75.2044 -43.5232 -99.09 141.5552 22.8276 57.3675 -61.9873 179.2851 142.1784 -39.6735 74.9843 -106.8676 -81.8758 96.2723 169.8873 -11.0754 101.1006 -79.8621 -50.7567 128.2806 177.5712 -3.2335 -0.5964 178.5989 -177.7019 3.0421 0.4643 -178.7917 -0.107 179.716 -179.1742 0.6488 -179.7481 -0.0501 -0.6913 179.0067 0.2534 -179.9447 -178.9448 0.8571 0.0059 -179.6903 179.2667 -0.4296 179.6234 -0.5835 -0.2007 179.5924 0.2907 -179.9816 -179.4041 0.3236 179.9084 0.2326 0.105 -179.5708 179.9626 -0.3613 -0.3382 179.3379 -0.2187 179.8921 179.9899 0.1008 0.1743 -179.9376 -179.5524 0.3358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 615 A 592 A 949 615 2051.0509770900 36 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= 592 RedAO= T EigKep= 1.18D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 7.95D-07 NBFU= 589 Berny optimization. local minimum Step number 9 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00520 0.01125 0.01191 0.01585 0.01675 0.01743 0.02217 0.02225 0.02234 0.02250 0.02252 0.02268 0.02275 0.02276 0.02278 0.02282 0.02288 0.02299 0.02304 0.02314 0.02320 0.02333 0.02407 0.02586 0.02629 0.02782 0.03639 0.04206 0.04864 0.04911 0.05779 0.09604 0.12919 0.14431 0.15481 0.15783 0.15847 0.15999 0.16000 0.16000 0.16001 0.16001 0.16015 0.16060 0.16674 0.16961 0.19538 0.21565 0.21971 0.22012 0.22442 0.22663 0.23074 0.23522 0.23906 0.24637 0.24899 0.24968 0.24998 0.25083 0.26015 0.26957 0.30167 0.31367 0.33343 0.33892 0.34447 0.34662 0.34871 0.35031 0.35560 0.35714 0.35767 0.35796 0.35804 0.35822 0.35844 0.35869 0.35915 0.36118 0.36629 0.38713 0.41052 0.43400 0.43433 0.43567 0.43978 0.47253 0.47418 0.47868 0.48061 0.48220 0.48298 0.48572 0.48691 0.53010 0.53803 0.56794 0.59126 0.60595 0.70646 -8.44002703e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.32667 2.56074 2.71317 2.71610 2.56588 2.74264 2.55501 2.50009 2.49463 2.57473 2.80020 2.88570 2.83159 2.81292 2.05539 2.06387 2.05801 2.64323 2.63843 2.64249 2.64034 2.63072 2.04820 2.63304 2.04747 2.62608 2.63118 2.04721 2.62050 2.04564 2.61959 2.04598 2.03929 2.63276 2.04541 2.63274 2.04776 2.04798 2.03935 2.10513 1.91131 2.26209 1.78870 1.79278 1.95681 2.03030 2.10526 2.08301 2.02314 2.05931 1.98300 2.16182 2.01063 2.00912 1.96607 1.88183 1.89770 1.89560 1.92349 1.89765 2.09759 2.09745 2.08798 2.10398 2.11645 2.06274 2.10246 2.09106 2.08963 2.10342 2.08330 2.09629 2.09040 2.07142 2.12136 2.11041 2.06311 2.10966 2.06773 2.12428 2.09117 2.06701 2.12662 2.08955 1.92550 2.14561 2.21207 2.08320 2.08797 2.11200 2.09234 2.09235 2.09850 2.07302 2.07242 2.13773 2.09628 2.08531 2.10160 2.00638 2.12361 2.15318 -3.05979 -0.01225 1.24937 -2.94249 -0.88794 -1.77708 0.31425 2.36880 0.01479 -3.12439 3.05129 -0.08790 0.00619 -3.13029 -0.01014 3.12893 0.00230 3.13868 0.10272 2.75080 -2.62484 0.02324 -2.89601 1.30382 -0.77327 -1.74266 2.45718 0.38008 0.99843 -1.08492 3.12117 2.57916 -0.58192 1.39921 -1.76188 -1.34727 1.77483 3.00430 -0.14173 1.78872 -1.35731 -0.85974 2.27741 3.11251 -0.03828 -0.00970 3.12270 -3.11494 0.04655 0.00727 -3.11442 0.00145 -3.13631 -3.13584 0.00958 3.13735 -0.00865 -0.00858 3.12861 0.00417 -3.14106 -3.12824 0.00972 0.00059 -3.13546 3.12214 -0.01391 -3.14130 -0.00541 -0.00350 3.13239 0.00158 3.14045 -3.13549 0.00339 3.13958 0.00396 0.00154 -3.13407 3.14124 -0.00633 -0.00578 3.12983 -0.00378 3.13950 -3.13959 0.00370 0.00473 -3.13857 -3.13413 0.00575 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00006 -0.00011 -0.00012 0.00004 0.00001 0.00019 0.00016 0.00014 0.00013 0.00011 0.00002 0.00009 0.00008 0.00001 0.00004 0.00002 0.00005 0.00006 0.00007 -0.00000 0.00002 0.00001 0.00003 0.00002 0.00008 0.00008 0.00001 0.00009 0.00002 0.00007 0.00003 -0.00002 0.00004 0.00003 0.00007 0.00002 0.00001 -0.00000 0.00014 -0.00003 -0.00009 0.00009 0.00005 -0.00006 -0.00001 0.00004 0.00001 0.00001 0.00006 0.00013 -0.00006 0.00005 -0.00007 0.00012 0.00004 0.00001 -0.00006 -0.00009 -0.00002 0.00002 0.00001 -0.00003 -0.00005 -0.00005 0.00010 0.00000 0.00006 -0.00006 0.00001 0.00002 -0.00004 0.00002 0.00012 -0.00014 -0.00000 -0.00002 0.00002 0.00005 -0.00007 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00008 -0.00007 -0.00001 -0.00004 0.00001 0.00003 0.00004 0.00004 -0.00008 -0.00001 -0.00001 0.00002 -0.00009 0.00005 0.00003 -0.00014 0.00006 -0.00004 -0.00001 -0.00001 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-0.00000 0.00005 -0.00005 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00045 -0.00006 0.00007 0.00005 0.00011 -0.00042 -0.00044 -0.00038 0.00012 0.00013 0.00057 0.00058 -0.00002 0.00005 -0.00012 -0.00013 0.00009 0.00001 0.00019 0.00007 -0.00002 -0.00015 -0.00011 -0.00013 -0.00014 -0.00018 -0.00020 -0.00022 0.00002 0.00000 -0.00001 0.00054 0.00065 0.00058 0.00069 0.00039 0.00050 -0.00015 -0.00006 -0.00016 -0.00007 -0.00006 0.00003 0.00008 0.00007 -0.00003 -0.00004 -0.00006 -0.00008 0.00005 0.00003 0.00006 0.00007 -0.00003 -0.00002 -0.00004 -0.00004 0.00005 0.00005 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00005 -0.00004 -0.00006 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00004 0.00001 0.00003 3.32667 2.56074 2.71321 2.71606 2.56585 2.74263 2.55507 2.50015 2.49464 2.57475 2.80020 2.88573 2.83160 2.81298 2.05539 2.06386 2.05802 2.64324 2.63843 2.64249 2.64031 2.63071 2.04820 2.63304 2.04747 2.62609 2.63120 2.04721 2.62051 2.04565 2.61959 2.04598 2.03928 2.63275 2.04542 2.63274 2.04775 2.04798 2.03935 2.10525 1.91129 2.26203 1.78873 1.79280 1.95672 2.03024 2.10524 2.08305 2.02319 2.05933 1.98306 2.16173 2.01071 2.00908 1.96610 1.88186 1.89769 1.89555 1.92344 1.89770 2.09763 2.09741 2.08799 2.10393 2.11646 2.06278 2.10244 2.09110 2.08961 2.10343 2.08329 2.09629 2.09040 2.07147 2.12132 2.11040 2.06306 2.10971 2.06775 2.12428 2.09115 2.06700 2.12663 2.08954 1.92550 2.14555 2.21213 2.08322 2.08794 2.11201 2.09231 2.09236 2.09851 2.07302 2.07243 2.13772 2.09629 2.08528 2.10162 2.00635 2.12363 2.15320 -3.06024 -0.01230 1.24943 -2.94244 -0.88782 -1.77750 0.31381 2.36843 0.01491 -3.12427 3.05186 -0.08732 0.00617 -3.13024 -0.01026 3.12880 0.00238 3.13870 0.10291 2.75087 -2.62486 0.02310 -2.89612 1.30369 -0.77341 -1.74284 2.45697 0.37987 0.99845 -1.08492 3.12116 2.57970 -0.58127 1.39979 -1.76119 -1.34688 1.77533 3.00415 -0.14179 1.78857 -1.35737 -0.85980 2.27744 3.11258 -0.03821 -0.00973 3.12266 -3.11500 0.04647 0.00732 -3.11440 0.00151 -3.13624 -3.13587 0.00957 3.13731 -0.00868 -0.00853 3.12866 0.00417 -3.14107 -3.12824 0.00971 0.00056 -3.13548 3.12213 -0.01391 -3.14130 -0.00543 -0.00351 3.13236 0.00153 3.14041 -3.13554 0.00334 3.13956 0.00399 0.00154 -3.13404 3.14127 -0.00634 -0.00575 3.12982 -0.00377 3.13950 -3.13956 0.00371 0.00475 -3.13853 -3.13412 0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001405 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.731760e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7604 1.3551 1.4357 1.4373 1.3578 1.4513 1.3521 1.323 1.3201 1.3625 1.4818 1.527 1.4984 1.4885 1.0877 1.0922 1.0891 1.3987 1.3962 1.3983 1.3972 1.3921 1.0839 1.3933 1.0835 1.3897 1.3924 1.0833 1.3867 1.0825 1.3862 1.0827 1.0791 1.3932 1.0824 1.3932 1.0836 1.0837 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 120.6149 109.5099 129.6081 102.4849 102.719 112.1168 116.3275 120.6226 119.3477 115.9171 117.9898 113.6174 123.8634 115.2008 115.1142 112.6478 107.821 108.7303 108.6098 110.2077 108.7273 120.1832 120.175 119.6324 120.5493 121.2639 118.1863 120.462 119.8092 119.7267 120.5173 119.3645 120.1084 119.771 118.6836 121.5451 120.9175 118.2074 120.8746 118.4722 121.7121 119.8154 118.4307 121.8464 119.7222 110.323 122.9344 126.7424 119.3586 119.6317 121.0089 119.8821 119.8828 120.2349 118.7755 118.741 122.4827 120.1078 119.4795 120.4127 114.957 121.6741 123.3682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 -175.313 -0.7016 71.5834 -168.5922 -50.8752 -101.819 18.0054 135.7224 0.8474 -179.0145 174.8258 -5.0361 0.3549 -179.3525 -0.5812 179.2742 0.1315 179.8334 5.8855 157.6094 -150.3921 1.3318 -165.9292 74.7034 -44.3051 -99.8469 140.7858 21.7773 57.2057 -62.1616 178.8298 147.7751 -33.3417 80.1686 -100.9482 -77.1931 101.6901 172.1336 -8.1207 102.4863 -77.768 -49.2596 130.4862 178.3335 -2.193 -0.5558 178.9177 -178.4727 2.6672 0.4167 -178.4434 0.0828 -179.6975 -179.6706 0.5491 179.7571 -0.4955 -0.4913 179.2561 0.2388 -179.9692 -179.2351 0.5569 0.0337 -179.6484 178.8852 -0.7969 -179.9832 -0.3102 -0.2006 179.4725 0.0905 179.9347 -179.6502 0.194 179.8845 0.2271 0.0885 -179.569 179.9797 -0.3627 -0.3312 179.3263 -0.2167 179.8803 -179.8851 0.2119 0.271 -179.8268 -179.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0429088038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.430018 0.000000 4.402168 6.354454 0.000000 4.233419 6.252938 3.693229 0.000000 3.391135 6.916080 4.283394 1.335169 0.000000 5.231993 6.337190 5.740602 2.172388 2.242302 0.000000 3.815988 5.585510 1.410962 2.450770 3.097627 4.381705 0.000000 3.002514 6.464194 1.412021 3.437716 3.591028 5.340956 1.469774 0.000000 4.400789 6.348619 2.448742 1.437064 2.409149 3.574547 1.518543 2.602041 0.000000 4.379341 4.095500 2.463969 2.981408 3.717605 4.351736 1.490673 2.557142 2.539255 0.000000 2.701791 7.834542 2.476789 3.748066 3.526244 5.636091 2.595380 1.483483 3.063756 3.889115 0.000000 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7.691764 6.264110 3.857537 3.207071 4.306650 4.279708 0.000000 4.836872 8.808447 2.506649 4.661205 4.876211 6.790400 3.353273 2.706650 3.493669 4.773052 2.135721 5.767085 5.404058 3.366766 1.081880 7.073058 6.778499 5.932070 3.852948 2.143586 7.484524 3.380540 6.182306 3.558194 3.996695 2.767918 5.699942 5.029417 0.000000 5.378809 2.587243 5.755350 4.815275 5.048914 4.609185 4.650337 5.335349 5.317385 3.397262 6.439674 2.152326 3.859414 6.521281 7.673774 1.081413 3.390908 4.536681 7.776457 8.770760 2.141250 8.814410 4.892911 5.009228 5.624063 6.294993 2.475638 4.941662 7.901734 0.000000 7.566811 2.584163 4.968873 5.922728 6.893307 6.750477 4.651918 5.609862 5.458206 3.397451 7.059302 3.859372 2.153983 7.910507 7.797511 3.390463 1.081623 5.831279 9.258269 9.161589 2.140433 9.816824 7.291277 5.486023 5.097343 6.417084 4.942330 2.475043 7.431771 4.275079 0.000000 6.117498 5.551429 4.946053 2.132243 3.214996 2.134921 3.742974 5.090015 2.854053 3.557400 5.722499 3.615091 4.080768 6.184790 6.323646 4.170828 4.585160 1.079177 7.116577 7.236951 4.605028 7.594232 3.131939 5.715042 2.561649 3.696166 3.779791 4.545568 6.330972 4.683459 5.327993 0.000000 2.818795 10.112983 5.844338 5.567347 4.531694 6.626879 5.585163 4.632071 5.654017 6.629069 3.394436 6.583776 7.913498 2.138524 3.852050 7.825011 8.979704 6.700648 1.080992 3.385169 8.918764 2.149262 5.335088 4.870325 6.713116 5.137678 5.740173 8.208239 4.933874 8.066338 9.970800 7.671536 0.000000 5.570695 10.986213 4.880135 6.002937 5.794101 7.877037 5.428439 4.645653 5.214858 6.902905 3.391031 7.662656 7.729055 3.841695 2.140667 9.035375 9.092414 7.290957 3.382681 1.081499 9.652599 2.144579 7.011349 5.401050 5.833264 4.218844 7.318637 7.445589 2.466694 9.722956 9.817738 7.878630 4.282083 0.000000 4.824756 11.537332 6.149434 6.377885 5.650807 7.805753 6.283796 5.355526 6.091745 7.634281 3.872154 7.986735 8.748066 3.370707 3.382404 9.342070 10.005157 7.617040 2.137439 2.146353 10.246972 1.081625 6.651631 5.893663 6.973173 5.214780 7.334689 8.750731 4.278301 9.791195 10.889972 8.454850 2.470996 2.477740 0.000000 4.208180 7.588435 6.285876 3.105066 2.090555 2.141541 5.026785 5.445928 4.427882 5.288423 5.308767 4.623483 6.547222 4.753537 6.197462 5.433518 7.153398 3.114975 5.202890 6.553350 6.650397 6.103371 1.078647 5.854446 5.155409 4.686209 3.746168 7.235946 6.861384 5.353236 8.185142 4.143974 5.169482 7.424488 6.699680 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4202490 0.1680133 0.1530914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.459028 0.000000 4.468457 6.393628 0.000000 4.380915 6.342447 3.730657 0.000000 3.531472 6.981149 4.330963 1.357803 0.000000 5.406074 6.453827 5.800078 2.193287 2.264467 0.000000 3.883756 5.615554 1.435748 2.478929 3.125465 4.425064 0.000000 3.039019 6.490747 1.437299 3.474753 3.624839 5.399439 1.481804 0.000000 4.509883 6.411231 2.458486 1.451342 2.440732 3.608946 1.527049 2.613974 0.000000 4.429926 4.117442 2.492960 3.027714 3.750455 4.410740 1.498411 2.572431 2.564620 0.000000 2.738422 7.867925 2.507931 3.791534 3.566927 5.698466 2.620988 1.488531 3.092840 3.913650 0.000000 4.149805 3.622123 3.715754 3.124879 3.529135 3.842223 2.511807 3.342074 3.292979 1.398736 4.496870 0.000000 5.690750 3.622307 2.926770 4.161462 5.063842 5.466577 2.509530 3.504486 3.498337 1.396197 4.939974 2.415988 0.000000 1.760398 8.327014 3.787868 4.185089 3.493212 5.708799 3.571461 2.507398 3.944246 4.647054 1.398345 4.844105 5.839345 0.000000 4.026683 8.919981 2.894426 4.419311 4.346637 6.451149 3.399300 2.515283 3.506525 4.845747 1.397207 5.633825 5.697815 2.398594 0.000000 5.248252 2.359733 4.870853 4.291275 4.723594 4.515453 3.793687 4.621627 4.548243 2.422558 5.843609 1.392117 2.794878 6.145382 6.991790 0.000000 6.542155 2.358899 4.296321 5.102448 5.966556 5.968887 3.793322 4.741471 4.701914 2.422085 6.193655 2.795374 1.393343 6.961917 7.044557 2.430905 0.000000 5.393531 6.001623 4.789029 1.352051 2.213116 1.320101 3.477102 4.657295 2.537023 3.528918 5.119113 3.338420 4.468697 5.445507 5.761169 4.153703 5.114269 0.000000 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2.179739 1.087664 3.535583 2.698711 2.184729 3.261418 3.523332 2.820025 3.328781 4.373896 4.573351 5.292695 4.161072 4.521718 4.898375 4.853238 5.329111 0.000000 5.566960 6.328744 2.819891 2.066253 3.311253 3.932137 2.142222 3.414884 1.092152 2.826341 4.033160 3.705994 3.368376 4.998057 4.254370 4.769929 4.513381 2.667526 5.945130 5.330221 5.075193 6.083274 4.144502 4.292505 0.000000 4.533874 7.458328 2.615369 2.075460 2.668511 4.213941 2.160284 2.704672 1.089054 3.486999 2.668775 4.237719 4.397426 3.570680 2.720434 5.551975 5.677361 3.283122 4.315971 3.636728 6.130071 4.337901 3.855565 3.762577 1.772735 0.000000 3.382196 4.501776 4.021193 2.776153 2.777971 3.311199 2.714508 3.307102 3.271915 2.153719 4.163688 1.083863 3.397822 4.232083 5.380999 2.146889 3.879166 3.099694 5.457297 6.394778 3.373098 6.424841 3.065756 3.283683 3.925535 4.079899 0.000000 6.186677 4.505393 2.610112 4.593940 5.576948 6.150140 2.704046 3.584067 3.627424 2.146365 4.967535 3.394795 1.083477 6.057505 5.491054 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2.873268 3.639651 5.776764 3.621104 4.265747 6.282200 6.326975 4.223123 4.793351 1.079147 7.202598 7.242038 4.748471 7.637319 3.153693 5.778372 2.576369 3.711614 3.686091 4.758514 6.289013 4.694011 5.577991 0.000000 2.834762 10.152075 5.890311 5.662664 4.622206 6.749855 5.631921 4.649335 5.729627 6.669173 3.406470 6.648091 7.925774 2.142449 3.868027 7.883031 8.993523 6.812081 1.082382 3.401481 8.946312 2.160154 5.450275 4.879884 6.790990 5.206927 5.839600 8.187882 4.951158 8.154459 9.973766 7.777339 0.000000 5.617287 11.032077 4.906260 5.983809 5.783563 7.868886 5.447435 4.662506 5.205098 6.929619 3.405184 7.694581 7.751537 3.856991 2.148572 9.072016 9.121636 7.274922 3.397533 1.083625 9.680506 2.153046 7.008007 5.429063 5.824549 4.194426 7.351772 7.449656 2.488200 9.773109 9.854972 7.855815 4.300815 0.000000 4.861462 11.585583 6.191009 6.415002 5.685290 7.856919 6.321986 5.376558 6.131102 7.672716 3.888100 8.035648 8.773180 3.382776 3.396095 9.391532 10.034368 7.661752 2.145118 2.155020 10.280084 1.083742 6.699571 5.917941 7.016515 5.248629 7.395998 8.750970 4.300799 9.860735 10.918854 8.494124 2.484181 2.487464 0.000000 4.367954 7.649572 6.345302 3.130856 2.101025 2.153710 5.060959 5.494242 4.466142 5.321505 5.365513 4.604542 6.623766 4.856366 6.218783 5.432977 7.235310 3.136772 5.301532 6.578680 6.695568 6.160869 1.079180 5.911529 5.194123 4.731628 3.658412 7.322507 6.850801 5.334378 8.285957 4.166067 5.295823 7.429686 6.755821 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4044232 0.1658164 0.1510691 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2028.2761456603 36 36 36 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 -0.0418243228 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2036.5814913939 36 36 36 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 -0.0428274645 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2031.6056779892 36 36 36 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 -0.0422774300 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2032.7313305656 36 36 36 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 -0.0423779390 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2032.9052144910 36 36 36 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 -0.0423837544 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2032.8079962549 36 36 36 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 -0.0423740113 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2032.5839921898 36 36 36 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 -0.0423589185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2032.3924504599 36 36 36 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 -0.0423456388 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= 592 RedAO= T EigKep= 1.21D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 8.98D-07 NBFU= 589 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1454.95595785790 -1455.13363637817 -0.177678520276 -1455.37691231783 -0.243275939658 -1455.40776973359 -0.030857415763 -1455.42670311769 -0.018933384094 -1455.42776933938 -0.001066221689 -1455.42786757887 -0.000098239493 -1455.42787885581 -0.000011276944 -1455.42787918970 -0.000000333886 -1455.42787929528 -0.000000105576 -1455.42787930148 -0.000000006200 -1455.42787930293 -0.000000001450 -1455.42787930281 0.000000000112 -1455.42787930264 0.000000000172 -1455.42787930276 -0.000000000115 -1455.42787930272 0.000000000036 -1455.42787930 16 1.451039137619e+03 -7.517220558474e+03 2.559745473266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. 8.06523924e-01 -5.90283975e-01 -7.39210415e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 9 8 7 7 7 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 0.006963497 -0.007811540 0.010164105 0.012782681 -0.004501505 0.003010832 0.003729959 0.019328783 -0.011887765 0.003446977 0.007740719 -0.007853649 -0.014045953 0.006711913 0.010488263 0.004490799 -0.014711926 -0.000055503 0.004838116 -0.010233336 -0.000658347 -0.006420035 -0.001850821 0.011966579 -0.001712220 0.005848962 -0.006035299 -0.000594196 -0.000044447 0.000259418 0.002068980 0.002014935 0.000494858 -0.004209484 -0.002455453 0.002947570 -0.000291374 0.003888640 -0.003891467 -0.003316653 0.002488043 -0.002526430 0.001196355 0.003478476 -0.004367576 0.000254923 -0.004419346 0.003671886 0.004350177 0.002822323 -0.002286924 0.012197149 0.001917247 -0.011967724 -0.003573013 -0.002648708 0.003063934 -0.002595985 0.002967303 -0.003451591 -0.007420059 0.002464520 -0.001730388 -0.005312841 -0.000537505 0.000347567 -0.007389961 -0.012829225 0.010098980 -0.000017188 -0.000357792 -0.000667814 0.000989772 0.000268191 -0.000146445 0.000020023 0.000687961 0.001195611 -0.001009271 -0.000402010 -0.000457635 -0.001290667 0.000937526 -0.000366347 0.001841625 -0.000007728 -0.000369399 0.001313311 -0.000612358 0.000457708 0.001456984 -0.000356966 0.000240031 -0.000006823 0.000558765 -0.000137477 0.000014769 -0.000865125 0.000931203 -0.000850429 0.000902882 -0.001003095 -0.001588755 -0.000103334 0.000095469 -0.000311188 -0.000278063 0.000426861 0.019328783 0.005296193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.43143251769 -1455.43144410192 -0.000011584225 -1455.43144411882 -0.000000016900 -1455.43144423791 -0.000000119091 -1455.43144424412 -0.000000006208 -1455.43144424594 -0.000000001818 -1455.43144424601 -0.000000000070 -1455.43144424613 -0.000000000124 -1455.43144424605 0.000000000080 -1455.43144424608 -0.000000000025 -1455.43144425 10 1.450377500976e+03 -7.479403708599e+03 2.541244658555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT100517.700S Fri Jul 9 15:51:57 2021 8.85318275e-01 -5.04279834e-01 -8.04681649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1455.4314442 6.264E-9 1.35E-5 2.9606979,-7.6089882,4.6482902,0.8673221,-2.6680973,-5.3982302 C01 [X(C17H13Cl1F1N3O1)] -0.7601783 0.8440653 -0.6287144 0.000006828 -0.000002963 0.000001282 0.000009533 -0.000001807 0.000003129 -0.000003965 0.000028789 -0.000008537 -0.000003394 0.000034515 0.000049127 0.000033137 0.000006824 -0.000018529 -0.000022025 0.000019008 -0.000002839 -0.000005426 -0.000037041 0.000031305 0.000041672 -0.000001357 -0.000007571 -0.000015337 -0.000002342 -0.000057095 0.000008832 -0.000005617 -0.000001921 -0.000027275 0.000003705 -0.000008662 -0.000001563 0.000000829 0.000002399 -0.000003293 0.000001717 0.000001165 -0.000003734 0.000005265 -0.000007782 -0.000000264 -0.000007519 0.000003090 -0.000004644 0.000003355 -0.000003250 0.000001663 0.000001022 0.000000355 -0.000007478 -0.000027041 -0.000004273 0.000001518 0.000001200 -0.000002737 -0.000009067 -0.000002180 0.000007326 -0.000020680 0.000007632 -0.000011045 0.000011196 0.000005969 -0.000007644 0.000002581 -0.000035761 0.000002961 -0.000008968 0.000001292 0.000005308 0.000002504 0.000002357 0.000009285 -0.000001265 -0.000001610 0.000007428 0.000002239 -0.000000113 -0.000002458 -0.000001759 -0.000001056 0.000001226 0.000005425 -0.000003293 0.000002872 0.000004356 0.000001854 -0.000000202 0.000001705 -0.000002799 0.000000365 0.000005661 0.000013680 0.000009512 0.000000844 -0.000000965 0.000001029 0.000000674 -0.000001615 0.000002884 0.000000255 -0.000003380 0.000003078 -0.000000484 -0.000000555 -0.000000580 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF4 gas EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization epoxiconazole_RS CONF4 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 35 19 16 14 14 14 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 34.9688527 18.9984033 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 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 0 2 2 2 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 14.2400000 6.7500000 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 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/epoxiconazole_RS/gas/CONF4/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7604 1.3551 1.4357 1.4373 1.3578 1.4513 1.3521 1.323 1.3201 1.3625 1.4818 1.527 1.4984 1.4885 1.0877 1.0922 1.0891 1.3987 1.3962 1.3983 1.3972 1.3921 1.0839 1.3933 1.0835 1.3897 1.3924 1.0833 1.3867 1.0825 1.3862 1.0827 1.0791 1.3932 1.0824 1.3932 1.0836 1.0837 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 120.6149 109.5099 129.6081 102.4849 102.719 112.1168 116.3275 120.6226 119.3477 115.9171 117.9898 113.6174 123.8634 115.2008 115.1142 112.6478 107.821 108.7303 108.6098 110.2077 108.7273 120.1832 120.175 119.6324 120.5493 121.2639 118.1863 120.462 119.8092 119.7267 120.5173 119.3645 120.1084 119.771 118.6836 121.5451 120.9175 118.2074 120.8746 118.4722 121.7121 119.8154 118.4307 121.8464 119.7222 110.323 122.9344 126.7424 119.3586 119.6317 121.0089 119.8821 119.8828 120.2349 118.7755 118.741 122.4827 120.1078 119.4795 120.4127 114.957 121.6741 123.3682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -175.313 -0.7016 71.5834 -168.5922 -50.8752 -101.819 18.0054 135.7224 0.8474 -179.0145 174.8258 -5.0361 0.3549 -179.3525 -0.5812 179.2742 0.1315 179.8334 5.8855 157.6094 -150.3921 1.3318 -165.9292 74.7034 -44.3051 -99.8469 140.7858 21.7773 57.2057 -62.1616 178.8298 147.7751 -33.3417 80.1686 -100.9482 -77.1931 101.6901 172.1336 -8.1207 102.4863 -77.768 -49.2596 130.4862 178.3335 -2.193 -0.5558 178.9177 -178.4727 2.6672 0.4167 -178.4434 0.0828 -179.6975 -179.6706 0.5491 179.7571 -0.4955 -0.4913 179.2561 0.2388 -179.9692 -179.2351 0.5569 0.0337 -179.6484 178.8852 -0.7969 -179.9832 -0.3102 -0.2006 179.4725 0.0905 179.9347 -179.6502 0.194 179.8845 0.2271 0.0885 -179.569 179.9797 -0.3627 -0.3312 179.3263 -0.2167 179.8803 -179.8851 0.2119 0.271 -179.8268 -179.5727 0.3295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00249 0.00294 0.00505 0.00868 0.00931 0.01530 0.01550 0.01735 0.01743 0.01757 0.01767 0.02025 0.02127 0.02242 0.02291 0.02390 0.02502 0.02530 0.02647 0.02703 0.02732 0.02792 0.02954 0.03053 0.03353 0.03695 0.03769 0.04056 0.04540 0.05132 0.05800 0.07224 0.08252 0.09412 0.10410 0.10773 0.10840 0.10914 0.11036 0.11602 0.11617 0.11858 0.12192 0.12317 0.12532 0.12583 0.13524 0.14036 0.15816 0.16829 0.17447 0.18088 0.18599 0.18930 0.19311 0.19359 0.19641 0.21530 0.21646 0.22744 0.23377 0.24228 0.24541 0.25102 0.25857 0.27900 0.29164 0.30659 0.31208 0.32058 0.32324 0.33736 0.34234 0.34815 0.35140 0.35645 0.35747 0.35785 0.35922 0.36065 0.36098 0.36115 0.36335 0.36815 0.37011 0.37311 0.38103 0.38456 0.41160 0.41205 0.41991 0.43052 0.43867 0.46117 0.46394 0.46846 0.46942 0.47331 0.50655 0.50950 0.51353 0.60026 Angle between quadratic step and forces= 70.20 degrees. 1 2 0.00053238 0.00000043 0.00000018 0.00000004 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 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 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 3.32667 2.56074 2.71317 2.71610 2.56588 2.74264 2.55501 2.50009 2.49463 2.57473 2.80020 2.88570 2.83159 2.81292 2.05539 2.06387 2.05801 2.64323 2.63843 2.64249 2.64034 2.63072 2.04820 2.63304 2.04747 2.62608 2.63118 2.04721 2.62050 2.04564 2.61959 2.04598 2.03929 2.63276 2.04541 2.63274 2.04776 2.04798 2.03935 2.10513 1.91131 2.26209 1.78870 1.79278 1.95681 2.03030 2.10526 2.08301 2.02314 2.05931 1.98300 2.16182 2.01063 2.00912 1.96607 1.88183 1.89770 1.89560 1.92349 1.89765 2.09759 2.09745 2.08798 2.10398 2.11645 2.06274 2.10246 2.09106 2.08963 2.10342 2.08330 2.09629 2.09040 2.07142 2.12136 2.11041 2.06311 2.10966 2.06773 2.12428 2.09117 2.06701 2.12662 2.08955 1.92550 2.14561 2.21207 2.08320 2.08797 2.11200 2.09234 2.09235 2.09850 2.07302 2.07242 2.13773 2.09628 2.08531 2.10160 2.00638 2.12361 2.15318 -3.05979 -0.01225 1.24937 -2.94249 -0.88794 -1.77708 0.31425 2.36880 0.01479 -3.12439 3.05129 -0.08790 0.00619 -3.13029 -0.01014 3.12893 0.00230 3.13868 0.10272 2.75080 -2.62484 0.02324 -2.89601 1.30382 -0.77327 -1.74266 2.45718 0.38008 0.99843 -1.08492 3.12117 2.57916 -0.58192 1.39921 -1.76188 -1.34727 1.77483 3.00430 -0.14173 1.78872 -1.35731 -0.85974 2.27741 3.11251 -0.03828 -0.00970 3.12270 -3.11494 0.04655 0.00727 -3.11442 0.00145 -3.13631 -3.13584 0.00958 3.13735 -0.00865 -0.00858 3.12861 0.00417 -3.14106 -3.12824 0.00972 0.00059 -3.13546 3.12214 -0.01391 -3.14130 -0.00541 -0.00350 3.13239 0.00158 3.14045 -3.13549 0.00339 3.13958 0.00396 0.00154 -3.13407 3.14124 -0.00633 -0.00578 3.12983 -0.00378 3.13950 -3.13959 0.00370 0.00473 -3.13857 -3.13413 0.00575 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00017 -0.00005 -0.00010 -0.00001 0.00001 0.00005 -0.00002 -0.00005 -0.00006 0.00002 -0.00002 0.00008 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00000 0.00017 -0.00001 -0.00004 0.00004 0.00003 -0.00011 -0.00006 -0.00001 0.00009 0.00003 -0.00002 0.00010 -0.00015 0.00014 -0.00006 -0.00007 0.00002 0.00002 -0.00007 -0.00001 0.00011 0.00003 -0.00006 0.00003 -0.00006 0.00003 0.00003 -0.00004 0.00002 0.00001 -0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00004 -0.00005 -0.00003 0.00005 -0.00002 -0.00001 -0.00010 0.00011 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00004 -0.00117 0.00008 0.00004 -0.00007 0.00008 -0.00149 -0.00160 -0.00145 -0.00008 0.00025 0.00133 0.00166 -0.00005 -0.00005 0.00005 -0.00030 0.00000 0.00001 0.00026 0.00008 -0.00004 -0.00021 -0.00015 -0.00008 -0.00017 -0.00025 -0.00018 -0.00027 0.00005 0.00012 0.00002 0.00059 0.00067 0.00064 0.00071 0.00037 0.00044 -0.00028 -0.00019 -0.00034 -0.00025 -0.00021 -0.00013 0.00005 0.00004 -0.00002 -0.00003 -0.00004 -0.00004 0.00004 0.00003 0.00007 0.00009 -0.00001 0.00000 -0.00004 -0.00004 0.00004 0.00005 -0.00001 -0.00005 -0.00000 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00003 -0.00007 -0.00003 -0.00003 0.00002 0.00002 0.00007 0.00005 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00000 0.00002 0.00002 0.00004 0.00017 -0.00005 -0.00010 -0.00001 0.00001 0.00005 -0.00002 -0.00005 -0.00006 0.00002 -0.00002 0.00008 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00000 0.00017 -0.00001 -0.00004 0.00004 0.00003 -0.00011 -0.00006 -0.00001 0.00009 0.00003 -0.00002 0.00010 -0.00015 0.00014 -0.00006 -0.00007 0.00002 0.00002 -0.00007 -0.00001 0.00011 0.00003 -0.00006 0.00003 -0.00006 0.00003 0.00003 -0.00004 0.00002 0.00001 -0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00004 -0.00005 -0.00003 0.00005 -0.00002 -0.00001 -0.00010 0.00011 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00004 -0.00117 0.00008 0.00004 -0.00007 0.00008 -0.00149 -0.00160 -0.00145 -0.00008 0.00025 0.00133 0.00166 -0.00005 -0.00005 0.00005 -0.00030 0.00000 0.00001 0.00026 0.00008 -0.00004 -0.00021 -0.00015 -0.00008 -0.00017 -0.00025 -0.00018 -0.00027 0.00005 0.00012 0.00002 0.00059 0.00067 0.00064 0.00071 0.00037 0.00044 -0.00028 -0.00019 -0.00034 -0.00025 -0.00021 -0.00013 0.00005 0.00004 -0.00002 -0.00003 -0.00004 -0.00004 0.00004 0.00003 0.00007 0.00009 -0.00001 0.00000 -0.00004 -0.00004 0.00004 0.00005 -0.00001 -0.00005 -0.00000 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00003 -0.00007 -0.00003 -0.00003 0.00002 0.00002 0.00007 0.00005 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00000 0.00002 3.32669 2.56078 2.71334 2.71606 2.56577 2.74263 2.55502 2.50014 2.49461 2.57468 2.80014 2.88573 2.83157 2.81300 2.05539 2.06384 2.05801 2.64323 2.63842 2.64247 2.64030 2.63071 2.04819 2.63303 2.04747 2.62607 2.63119 2.04721 2.62049 2.04564 2.61957 2.04597 2.03929 2.63276 2.04541 2.63271 2.04775 2.04798 2.03935 2.10530 1.91130 2.26205 1.78874 1.79281 1.95670 2.03024 2.10525 2.08310 2.02316 2.05930 1.98309 2.16167 2.01078 2.00906 1.96600 1.88185 1.89772 1.89553 1.92348 1.89776 2.09762 2.09739 2.08801 2.10392 2.11648 2.06277 2.10242 2.09109 2.08964 2.10342 2.08328 2.09632 2.09038 2.07145 2.12135 2.11040 2.06306 2.10972 2.06773 2.12432 2.09113 2.06697 2.12667 2.08953 1.92549 2.14551 2.21218 2.08319 2.08797 2.11201 2.09232 2.09236 2.09850 2.07300 2.07241 2.13776 2.09630 2.08527 2.10162 2.00633 2.12362 2.15322 -3.06096 -0.01217 1.24941 -2.94256 -0.88786 -1.77856 0.31265 2.36735 0.01471 -3.12414 3.05261 -0.08624 0.00615 -3.13034 -0.01009 3.12863 0.00230 3.13869 0.10298 2.75088 -2.62487 0.02303 -2.89616 1.30374 -0.77344 -1.74290 2.45700 0.37981 0.99848 -1.08481 3.12119 2.57975 -0.58126 1.39984 -1.76117 -1.34691 1.77527 3.00402 -0.14192 1.78838 -1.35756 -0.85996 2.27729 3.11256 -0.03823 -0.00972 3.12267 -3.11497 0.04651 0.00731 -3.11440 0.00152 -3.13622 -3.13586 0.00959 3.13731 -0.00868 -0.00853 3.12866 0.00416 -3.14111 -3.12824 0.00968 0.00056 -3.13549 3.12212 -0.01393 -3.14131 -0.00543 -0.00353 3.13235 0.00152 3.14043 -3.13556 0.00335 3.13955 0.00399 0.00156 -3.13400 3.14128 -0.00634 -0.00573 3.12984 -0.00377 3.13950 -3.13957 0.00369 0.00476 -3.13852 -3.13414 0.00577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.002725 0.000532 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.409861e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2032.3924504599 36 36 36 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 -0.0423456388 0.000000 7.459028 0.000000 4.468457 6.393628 0.000000 4.380915 6.342447 3.730657 0.000000 3.531472 6.981149 4.330963 1.357803 0.000000 5.406074 6.453827 5.800078 2.193287 2.264467 0.000000 3.883756 5.615554 1.435748 2.478929 3.125465 4.425064 0.000000 3.039019 6.490747 1.437299 3.474753 3.624839 5.399439 1.481804 0.000000 4.509883 6.411231 2.458486 1.451342 2.440732 3.608946 1.527049 2.613974 0.000000 4.429926 4.117442 2.492960 3.027714 3.750455 4.410740 1.498411 2.572431 2.564620 0.000000 2.738422 7.867925 2.507931 3.791534 3.566927 5.698466 2.620988 1.488531 3.092840 3.913650 0.000000 4.149805 3.622123 3.715754 3.124879 3.529135 3.842223 2.511807 3.342074 3.292979 1.398736 4.496870 0.000000 5.690750 3.622307 2.926770 4.161462 5.063842 5.466577 2.509530 3.504486 3.498337 1.396197 4.939974 2.415988 0.000000 1.760398 8.327014 3.787868 4.185089 3.493212 5.708799 3.571461 2.507398 3.944246 4.647054 1.398345 4.844105 5.839345 0.000000 4.026683 8.919981 2.894426 4.419311 4.346637 6.451149 3.399300 2.515283 3.506525 4.845747 1.397207 5.633825 5.697815 2.398594 0.000000 5.248252 2.359733 4.870853 4.291275 4.723594 4.515453 3.793687 4.621627 4.548243 2.422558 5.843609 1.392117 2.794878 6.145382 6.991790 0.000000 6.542155 2.358899 4.296321 5.102448 5.966556 5.968887 3.793322 4.741471 4.701914 2.422085 6.193655 2.795374 1.393343 6.961917 7.044557 2.430905 0.000000 5.393531 6.001623 4.789029 1.352051 2.213116 1.320101 3.477102 4.657295 2.537023 3.528918 5.119113 3.338420 4.468697 5.445507 5.761169 4.153703 5.114269 0.000000 2.716347 9.680265 4.937802 5.062958 4.211783 6.447295 4.811292 3.793143 4.913527 5.976087 2.433066 6.151748 7.172905 1.389664 2.785756 7.456643 8.324614 6.309463 0.000000 4.533675 10.199027 4.284651 5.258487 4.945482 7.116807 4.682897 3.795983 4.565985 6.132614 2.426928 6.794955 7.057588 2.773382 1.392361 8.173112 8.394893 6.585303 2.414385 0.000000 6.327627 1.355086 5.072278 5.124478 5.794881 5.531814 4.260503 5.167090 5.098777 2.762356 6.544294 2.387796 2.387925 7.062642 7.573943 1.386707 1.386229 4.951679 8.418755 8.855489 0.000000 4.015315 10.538388 5.133104 5.538184 4.883649 7.111990 5.263745 4.292860 5.171722 6.610775 2.804376 7.013991 7.699384 2.402201 2.410919 8.374188 8.960226 6.829038 1.393195 1.393185 9.227420 0.000000 4.307802 6.998328 5.500886 2.090600 1.322989 1.362489 4.182213 4.815697 3.481800 4.452804 4.847452 3.884547 5.714446 4.614075 5.661026 4.802546 6.384263 2.095483 5.239114 6.185798 5.969693 5.993886 0.000000 2.850789 6.145894 2.121661 4.226238 4.263915 5.928601 2.179739 1.087664 3.535583 2.698711 2.184729 3.261418 3.523332 2.820025 3.328781 4.373896 4.573351 5.292695 4.161072 4.521718 4.898375 4.853238 5.329111 0.000000 5.566960 6.328744 2.819891 2.066253 3.311253 3.932137 2.142222 3.414884 1.092152 2.826341 4.033160 3.705994 3.368376 4.998057 4.254370 4.769929 4.513381 2.667526 5.945130 5.330221 5.075193 6.083274 4.144502 4.292505 0.000000 4.533874 7.458328 2.615369 2.075460 2.668511 4.213941 2.160284 2.704672 1.089054 3.486999 2.668775 4.237719 4.397426 3.570680 2.720434 5.551975 5.677361 3.283122 4.315971 3.636728 6.130071 4.337901 3.855565 3.762577 1.772735 0.000000 3.382196 4.501776 4.021193 2.776153 2.777971 3.311199 2.714508 3.307102 3.271915 2.153719 4.163688 1.083863 3.397822 4.232083 5.380999 2.146889 3.879166 3.099694 5.457297 6.394778 3.373098 6.424841 3.065756 3.283683 3.925535 4.079899 0.000000 6.186677 4.505393 2.610112 4.593940 5.576948 6.150140 2.704046 3.584067 3.627424 2.146365 4.967535 3.394795 1.083477 6.057505 5.491054 3.878172 2.151727 5.028712 7.336757 6.873468 3.375334 7.685351 6.369689 3.723571 3.340997 4.365367 4.288348 0.000000 4.872693 8.830307 2.501943 4.615672 4.847347 6.765545 3.338591 2.700550 3.440459 4.772005 2.134644 5.778648 5.394711 3.374512 1.083338 7.088898 6.778542 5.895197 3.868966 2.158794 7.487605 3.398873 6.163047 3.566515 3.942486 2.686681 5.716683 4.998134 0.000000 5.488715 2.589203 5.825132 4.822062 5.048433 4.596262 4.676268 5.408363 5.324462 3.413571 6.510146 2.166588 3.877103 6.609811 7.729414 1.082508 3.401728 4.536924 7.860801 8.829443 2.141849 8.885311 4.879846 5.106290 5.615062 6.302226 2.498686 4.960401 7.931545 0.000000 7.547512 2.586526 4.966884 6.056865 6.992120 6.926056 4.676723 5.588038 5.556341 3.413660 7.056988 3.877708 2.169231 7.907227 7.813942 3.401297 1.082683 6.023203 9.268238 9.189045 2.140574 9.840491 7.414459 5.404339 5.231119 6.497672 4.961456 2.508221 7.439674 4.277534 0.000000 6.278390 5.717597 4.993146 2.139889 3.240229 2.147475 3.787377 5.144623 2.873268 3.639651 5.776764 3.621104 4.265747 6.282200 6.326975 4.223123 4.793351 1.079147 7.202598 7.242038 4.748471 7.637319 3.153693 5.778372 2.576369 3.711614 3.686091 4.758514 6.289013 4.694011 5.577991 0.000000 2.834762 10.152075 5.890311 5.662664 4.622206 6.749855 5.631921 4.649335 5.729627 6.669173 3.406470 6.648091 7.925774 2.142449 3.868027 7.883031 8.993523 6.812081 1.082382 3.401481 8.946312 2.160154 5.450275 4.879884 6.790990 5.206927 5.839600 8.187882 4.951158 8.154459 9.973766 7.777339 0.000000 5.617287 11.032077 4.906260 5.983809 5.783563 7.868886 5.447435 4.662506 5.205098 6.929619 3.405184 7.694581 7.751537 3.856991 2.148572 9.072016 9.121636 7.274922 3.397533 1.083625 9.680506 2.153046 7.008007 5.429063 5.824549 4.194426 7.351772 7.449656 2.488200 9.773109 9.854972 7.855815 4.300815 0.000000 4.861462 11.585583 6.191009 6.415002 5.685290 7.856919 6.321986 5.376558 6.131102 7.672716 3.888100 8.035648 8.773180 3.382776 3.396095 9.391532 10.034368 7.661752 2.145118 2.155020 10.280084 1.083742 6.699571 5.917941 7.016515 5.248629 7.395998 8.750970 4.300799 9.860735 10.918854 8.494124 2.484181 2.487464 0.000000 4.367954 7.649572 6.345302 3.130856 2.101025 2.153710 5.060959 5.494242 4.466142 5.321505 5.365513 4.604542 6.623766 4.856366 6.218783 5.432977 7.235310 3.136772 5.301532 6.578680 6.695568 6.160869 1.079180 5.911529 5.194123 4.731628 3.658412 7.322507 6.850801 5.334378 8.285957 4.166067 5.295823 7.429686 6.755821 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4044232 0.1658164 0.1510691 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= 592 RedAO= T EigKep= 1.21D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 8.98D-07 NBFU= 589 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43144424622 -1455.43144424622 0.000000000001 -1455.43144425 2 1.450377500913e+03 -7.479403710920e+03 2.541244660939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 820000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.22% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.28D-14 1.00D-09 XBig12= 2.92D+02 5.59D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.28D-14 1.00D-09 XBig12= 6.95D+01 1.28D+00. 108 vectors produced by pass 2 Test12= 4.28D-14 1.00D-09 XBig12= 6.50D-01 7.33D-02. 108 vectors produced by pass 3 Test12= 4.28D-14 1.00D-09 XBig12= 3.77D-03 5.44D-03. 108 vectors produced by pass 4 Test12= 4.28D-14 1.00D-09 XBig12= 1.25D-05 2.23D-04. 107 vectors produced by pass 5 Test12= 4.28D-14 1.00D-09 XBig12= 2.01D-08 1.02D-05. 48 vectors produced by pass 6 Test12= 4.28D-14 1.00D-09 XBig12= 2.48D-11 2.84D-07. 3 vectors produced by pass 7 Test12= 4.28D-14 1.00D-09 XBig12= 3.62D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 698 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.915 4.800 190.216 -8.745 31.294 194.228 405.218 8.766 306.625 -14.260 77.356 342.505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115371.900S Fri Jul 9 17:52:31 2021 8.85318316e-01 -5.04279826e-01 -8.04681548e-01 2.83914632e+02 4.79961397e+00 1.90216264e+02 -8.74484914e+00 3.12943741e+01 1.94227604e+02 -2.9893 -0.0012 0.0008 0.0015 1.1334 2.6261 30.1279 35.5506 38.6963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1138 35.5499 38.6893 42.2478 60.1952 67.1863 81.8691 100.4213 159.6855 168.7650 188.7391 215.1838 246.5656 278.4288 318.6892 338.2122 372.4932 400.9955 418.5279 426.4788 429.8015 450.7507 461.0640 484.2794 523.4358 562.7576 588.9550 633.3162 645.1187 654.3641 688.8602 697.3837 712.8156 742.4930 749.2931 766.3590 779.7167 826.8323 835.9252 839.8935 854.4294 861.0729 869.7586 887.2492 901.9513 917.1694 968.1411 969.0607 972.8697 990.0336 1001.4573 1006.6198 1028.0267 1036.9315 1042.6312 1053.9060 1072.6321 1124.9070 1141.6140 1149.4404 1161.2594 1181.7917 1188.8373 1193.2949 1228.0642 1231.0807 1242.4633 1284.4628 1298.6070 1306.2622 1311.5752 1323.1999 1327.5566 1330.6569 1351.5380 1379.5074 1389.7734 1434.9778 1448.2393 1468.1319 1472.6466 1481.4996 1508.2288 1537.8767 1541.9720 1609.6353 1630.8886 1636.0563 1647.0973 3070.2244 3119.0129 3130.3403 3170.1667 3180.6338 3183.0609 3183.8993 3193.5793 3201.5830 3201.7714 3203.3052 3245.5928 3249.5329 6.5316 6.9092 7.3472 8.6937 5.5030 5.4921 5.8506 6.2169 5.2753 6.9710 7.3343 6.7769 6.5945 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0.000005424 -0.000003294 0.000002873 0.000004356 0.000001853 -0.000000202 0.000001704 -0.000002799 0.000000365 0.000005662 0.000013680 0.000009511 0.000000843 -0.000000965 0.000001029 0.000000674 -0.000001615 0.000002883 0.000000255 -0.000003380 0.000003078 -0.000000483 -0.000000554 -0.000000582 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF4/op #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 epoxiconazole_RS CONF4 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 35 19 16 14 14 14 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 34.9688527 18.9984033 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 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 0 2 2 2 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 14.2400000 6.7500000 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 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 615 A 592 A 592 949 615 85 85 2032.3924504599 36 36 36 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 -0.0423456388 0.000000 7.459028 0.000000 4.468457 6.393628 0.000000 4.380915 6.342447 3.730657 0.000000 3.531472 6.981149 4.330963 1.357803 0.000000 5.406074 6.453827 5.800078 2.193287 2.264467 0.000000 3.883756 5.615554 1.435748 2.478929 3.125465 4.425064 0.000000 3.039019 6.490747 1.437299 3.474753 3.624839 5.399439 1.481804 0.000000 4.509883 6.411231 2.458486 1.451342 2.440732 3.608946 1.527049 2.613974 0.000000 4.429926 4.117442 2.492960 3.027714 3.750455 4.410740 1.498411 2.572431 2.564620 0.000000 2.738422 7.867925 2.507931 3.791534 3.566927 5.698466 2.620988 1.488531 3.092840 3.913650 0.000000 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3.523332 2.820025 3.328781 4.373896 4.573351 5.292695 4.161072 4.521718 4.898375 4.853238 5.329111 0.000000 5.566960 6.328744 2.819891 2.066253 3.311253 3.932137 2.142222 3.414884 1.092152 2.826341 4.033160 3.705994 3.368376 4.998057 4.254370 4.769929 4.513381 2.667526 5.945130 5.330221 5.075193 6.083274 4.144502 4.292505 0.000000 4.533874 7.458328 2.615369 2.075460 2.668511 4.213941 2.160284 2.704672 1.089054 3.486999 2.668775 4.237719 4.397426 3.570680 2.720434 5.551975 5.677361 3.283122 4.315971 3.636728 6.130071 4.337901 3.855565 3.762577 1.772735 0.000000 3.382196 4.501776 4.021193 2.776153 2.777971 3.311199 2.714508 3.307102 3.271915 2.153719 4.163688 1.083863 3.397822 4.232083 5.380999 2.146889 3.879166 3.099694 5.457297 6.394778 3.373098 6.424841 3.065756 3.283683 3.925535 4.079899 0.000000 6.186677 4.505393 2.610112 4.593940 5.576948 6.150140 2.704046 3.584067 3.627424 2.146365 4.967535 3.394795 1.083477 6.057505 5.491054 3.878172 2.151727 5.028712 7.336757 6.873468 3.375334 7.685351 6.369689 3.723571 3.340997 4.365367 4.288348 0.000000 4.872693 8.830307 2.501943 4.615672 4.847347 6.765545 3.338591 2.700550 3.440459 4.772005 2.134644 5.778648 5.394711 3.374512 1.083338 7.088898 6.778542 5.895197 3.868966 2.158794 7.487605 3.398873 6.163047 3.566515 3.942486 2.686681 5.716683 4.998134 0.000000 5.488715 2.589203 5.825132 4.822062 5.048433 4.596262 4.676268 5.408363 5.324462 3.413571 6.510146 2.166588 3.877103 6.609811 7.729414 1.082508 3.401728 4.536924 7.860801 8.829443 2.141849 8.885311 4.879846 5.106290 5.615062 6.302226 2.498686 4.960401 7.931545 0.000000 7.547512 2.586526 4.966884 6.056865 6.992120 6.926056 4.676723 5.588038 5.556341 3.413660 7.056988 3.877708 2.169231 7.907227 7.813942 3.401297 1.082683 6.023203 9.268238 9.189045 2.140574 9.840491 7.414459 5.404339 5.231119 6.497672 4.961456 2.508221 7.439674 4.277534 0.000000 6.278390 5.717597 4.993146 2.139889 3.240229 2.147475 3.787377 5.144623 2.873268 3.639651 5.776764 3.621104 4.265747 6.282200 6.326975 4.223123 4.793351 1.079147 7.202598 7.242038 4.748471 7.637319 3.153693 5.778372 2.576369 3.711614 3.686091 4.758514 6.289013 4.694011 5.577991 0.000000 2.834762 10.152075 5.890311 5.662664 4.622206 6.749855 5.631921 4.649335 5.729627 6.669173 3.406470 6.648091 7.925774 2.142449 3.868027 7.883031 8.993523 6.812081 1.082382 3.401481 8.946312 2.160154 5.450275 4.879884 6.790990 5.206927 5.839600 8.187882 4.951158 8.154459 9.973766 7.777339 0.000000 5.617287 11.032077 4.906260 5.983809 5.783563 7.868886 5.447435 4.662506 5.205098 6.929619 3.405184 7.694581 7.751537 3.856991 2.148572 9.072016 9.121636 7.274922 3.397533 1.083625 9.680506 2.153046 7.008007 5.429063 5.824549 4.194426 7.351772 7.449656 2.488200 9.773109 9.854972 7.855815 4.300815 0.000000 4.861462 11.585583 6.191009 6.415002 5.685290 7.856919 6.321986 5.376558 6.131102 7.672716 3.888100 8.035648 8.773180 3.382776 3.396095 9.391532 10.034368 7.661752 2.145118 2.155020 10.280084 1.083742 6.699571 5.917941 7.016515 5.248629 7.395998 8.750970 4.300799 9.860735 10.918854 8.494124 2.484181 2.487464 0.000000 4.367954 7.649572 6.345302 3.130856 2.101025 2.153710 5.060959 5.494242 4.466142 5.321505 5.365513 4.604542 6.623766 4.856366 6.218783 5.432977 7.235310 3.136772 5.301532 6.578680 6.695568 6.160869 1.079180 5.911529 5.194123 4.731628 3.658412 7.322507 6.850801 5.334378 8.285957 4.166067 5.295823 7.429686 6.755821 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4044232 0.1658164 0.1510691 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= 592 RedAO= T EigKep= 1.21D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 8.98D-07 NBFU= 589 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43144424618 -1455.43144425 1 1.450377500942e+03 -7.479403711092e+03 2.541244661082e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. PT874.300S Fri Jul 9 17:53:28 2021 GINC-COPERNICIO PAULAPLA 09-Jul-2021 0 Wavefunction epoxiconazole_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4314442 RMSD=4.033e-09 Dipole=-0.7601783,0.8440654,-0.6287143 Quadrupole=2.9606978,-7.6089874,4.6482896,0.867323,-2.6680971,-5.3982305 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.5856454824 -0.0554583423 2.5165911251 0 5.5843021875 -0.8869738444 0.6357566218 0 0.2182641765 2.2518340663 -0.8582300404 0 -0.3745029537 -1.3785194225 -1.4802902251 0 -1.2368083195 -1.8138347595 -0.5260586581 0 0.0233879419 -3.5279934577 -1.3015430192 0 0.4084356342 0.8382337401 -0.6940960425 0 -0.3927331453 1.6184092193 0.2781171116 0 -0.2751628038 0.0341862229 -1.7977619295 0 1.7888069041 0.3926105475 -0.3182902 0 -1.8794420314 1.5851800945 0.3438178637 0 1.9683643579 -0.73776748 0.4857413699 0 2.903556379 1.0898323738 -0.7879520844 0 -2.5307056968 0.8442212042 1.3348805651 0 -2.6617642162 2.2923283115 -0.5727521788 0 3.2489543975 -1.1770778584 0.8099101998 0 4.1910194936 0.6631030419 -0.4689747012 0 0.3735437895 -2.4154581622 -1.9198662286 0 -3.9173240133 0.7936674588 1.4116926605 0 -4.052022919 2.2521240768 -0.5076864619 0 4.3350061699 -0.4661454598 0.3220344842 0 -4.6790494587 1.5000786291 0.4833884278 0 -0.9617342502 -3.1062291422 -0.4600999264 0 0.1061741627 1.8372429262 1.2195078647 0 0.3118353039 0.130460315 -2.7137094765 0 -1.2759056331 0.4225738529 -1.9813591768 0 1.104860078 -1.2708932287 0.8663946045 0 2.7592072932 1.9794381943 -1.3893566433 0 -2.1574751208 2.8763364111 -1.3331784254 0 3.4113075829 -2.0493978225 1.4300095884 0 5.0702570525 1.1905202908 -0.8167904494 0 1.1414070295 -2.308314716 -2.6705089691 0 -4.3892086444 0.2033364735 2.1865379913 0 -4.6424467961 2.8079146423 -1.2265331915 0 -5.7605719197 1.4604592708 0.5402817939 0 -1.4906842351 -3.764600473 0.2117543665 Gaussian 16 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF4/op #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 epoxiconazole_RS CONF4 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 35 19 16 14 14 14 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 34.9688527 18.9984033 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 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 0 2 2 2 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 14.2400000 6.7500000 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 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 615 A 592 A 592 949 615 85 85 2032.3924504599 36 36 36 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 -0.0423456388 0.000000 7.459028 0.000000 4.468457 6.393628 0.000000 4.380915 6.342447 3.730657 0.000000 3.531472 6.981149 4.330963 1.357803 0.000000 5.406074 6.453827 5.800078 2.193287 2.264467 0.000000 3.883756 5.615554 1.435748 2.478929 3.125465 4.425064 0.000000 3.039019 6.490747 1.437299 3.474753 3.624839 5.399439 1.481804 0.000000 4.509883 6.411231 2.458486 1.451342 2.440732 3.608946 1.527049 2.613974 0.000000 4.429926 4.117442 2.492960 3.027714 3.750455 4.410740 1.498411 2.572431 2.564620 0.000000 2.738422 7.867925 2.507931 3.791534 3.566927 5.698466 2.620988 1.488531 3.092840 3.913650 0.000000 4.149805 3.622123 3.715754 3.124879 3.529135 3.842223 2.511807 3.342074 3.292979 1.398736 4.496870 0.000000 5.690750 3.622307 2.926770 4.161462 5.063842 5.466577 2.509530 3.504486 3.498337 1.396197 4.939974 2.415988 0.000000 1.760398 8.327014 3.787868 4.185089 3.493212 5.708799 3.571461 2.507398 3.944246 4.647054 1.398345 4.844105 5.839345 0.000000 4.026683 8.919981 2.894426 4.419311 4.346637 6.451149 3.399300 2.515283 3.506525 4.845747 1.397207 5.633825 5.697815 2.398594 0.000000 5.248252 2.359733 4.870853 4.291275 4.723594 4.515453 3.793687 4.621627 4.548243 2.422558 5.843609 1.392117 2.794878 6.145382 6.991790 0.000000 6.542155 2.358899 4.296321 5.102448 5.966556 5.968887 3.793322 4.741471 4.701914 2.422085 6.193655 2.795374 1.393343 6.961917 7.044557 2.430905 0.000000 5.393531 6.001623 4.789029 1.352051 2.213116 1.320101 3.477102 4.657295 2.537023 3.528918 5.119113 3.338420 4.468697 5.445507 5.761169 4.153703 5.114269 0.000000 2.716347 9.680265 4.937802 5.062958 4.211783 6.447295 4.811292 3.793143 4.913527 5.976087 2.433066 6.151748 7.172905 1.389664 2.785756 7.456643 8.324614 6.309463 0.000000 4.533675 10.199027 4.284651 5.258487 4.945482 7.116807 4.682897 3.795983 4.565985 6.132614 2.426928 6.794955 7.057588 2.773382 1.392361 8.173112 8.394893 6.585303 2.414385 0.000000 6.327627 1.355086 5.072278 5.124478 5.794881 5.531814 4.260503 5.167090 5.098777 2.762356 6.544294 2.387796 2.387925 7.062642 7.573943 1.386707 1.386229 4.951679 8.418755 8.855489 0.000000 4.015315 10.538388 5.133104 5.538184 4.883649 7.111990 5.263745 4.292860 5.171722 6.610775 2.804376 7.013991 7.699384 2.402201 2.410919 8.374188 8.960226 6.829038 1.393195 1.393185 9.227420 0.000000 4.307802 6.998328 5.500886 2.090600 1.322989 1.362489 4.182213 4.815697 3.481800 4.452804 4.847452 3.884547 5.714446 4.614075 5.661026 4.802546 6.384263 2.095483 5.239114 6.185798 5.969693 5.993886 0.000000 2.850789 6.145894 2.121661 4.226238 4.263915 5.928601 2.179739 1.087664 3.535583 2.698711 2.184729 3.261418 3.523332 2.820025 3.328781 4.373896 4.573351 5.292695 4.161072 4.521718 4.898375 4.853238 5.329111 0.000000 5.566960 6.328744 2.819891 2.066253 3.311253 3.932137 2.142222 3.414884 1.092152 2.826341 4.033160 3.705994 3.368376 4.998057 4.254370 4.769929 4.513381 2.667526 5.945130 5.330221 5.075193 6.083274 4.144502 4.292505 0.000000 4.533874 7.458328 2.615369 2.075460 2.668511 4.213941 2.160284 2.704672 1.089054 3.486999 2.668775 4.237719 4.397426 3.570680 2.720434 5.551975 5.677361 3.283122 4.315971 3.636728 6.130071 4.337901 3.855565 3.762577 1.772735 0.000000 3.382196 4.501776 4.021193 2.776153 2.777971 3.311199 2.714508 3.307102 3.271915 2.153719 4.163688 1.083863 3.397822 4.232083 5.380999 2.146889 3.879166 3.099694 5.457297 6.394778 3.373098 6.424841 3.065756 3.283683 3.925535 4.079899 0.000000 6.186677 4.505393 2.610112 4.593940 5.576948 6.150140 2.704046 3.584067 3.627424 2.146365 4.967535 3.394795 1.083477 6.057505 5.491054 3.878172 2.151727 5.028712 7.336757 6.873468 3.375334 7.685351 6.369689 3.723571 3.340997 4.365367 4.288348 0.000000 4.872693 8.830307 2.501943 4.615672 4.847347 6.765545 3.338591 2.700550 3.440459 4.772005 2.134644 5.778648 5.394711 3.374512 1.083338 7.088898 6.778542 5.895197 3.868966 2.158794 7.487605 3.398873 6.163047 3.566515 3.942486 2.686681 5.716683 4.998134 0.000000 5.488715 2.589203 5.825132 4.822062 5.048433 4.596262 4.676268 5.408363 5.324462 3.413571 6.510146 2.166588 3.877103 6.609811 7.729414 1.082508 3.401728 4.536924 7.860801 8.829443 2.141849 8.885311 4.879846 5.106290 5.615062 6.302226 2.498686 4.960401 7.931545 0.000000 7.547512 2.586526 4.966884 6.056865 6.992120 6.926056 4.676723 5.588038 5.556341 3.413660 7.056988 3.877708 2.169231 7.907227 7.813942 3.401297 1.082683 6.023203 9.268238 9.189045 2.140574 9.840491 7.414459 5.404339 5.231119 6.497672 4.961456 2.508221 7.439674 4.277534 0.000000 6.278390 5.717597 4.993146 2.139889 3.240229 2.147475 3.787377 5.144623 2.873268 3.639651 5.776764 3.621104 4.265747 6.282200 6.326975 4.223123 4.793351 1.079147 7.202598 7.242038 4.748471 7.637319 3.153693 5.778372 2.576369 3.711614 3.686091 4.758514 6.289013 4.694011 5.577991 0.000000 2.834762 10.152075 5.890311 5.662664 4.622206 6.749855 5.631921 4.649335 5.729627 6.669173 3.406470 6.648091 7.925774 2.142449 3.868027 7.883031 8.993523 6.812081 1.082382 3.401481 8.946312 2.160154 5.450275 4.879884 6.790990 5.206927 5.839600 8.187882 4.951158 8.154459 9.973766 7.777339 0.000000 5.617287 11.032077 4.906260 5.983809 5.783563 7.868886 5.447435 4.662506 5.205098 6.929619 3.405184 7.694581 7.751537 3.856991 2.148572 9.072016 9.121636 7.274922 3.397533 1.083625 9.680506 2.153046 7.008007 5.429063 5.824549 4.194426 7.351772 7.449656 2.488200 9.773109 9.854972 7.855815 4.300815 0.000000 4.861462 11.585583 6.191009 6.415002 5.685290 7.856919 6.321986 5.376558 6.131102 7.672716 3.888100 8.035648 8.773180 3.382776 3.396095 9.391532 10.034368 7.661752 2.145118 2.155020 10.280084 1.083742 6.699571 5.917941 7.016515 5.248629 7.395998 8.750970 4.300799 9.860735 10.918854 8.494124 2.484181 2.487464 0.000000 4.367954 7.649572 6.345302 3.130856 2.101025 2.153710 5.060959 5.494242 4.466142 5.321505 5.365513 4.604542 6.623766 4.856366 6.218783 5.432977 7.235310 3.136772 5.301532 6.578680 6.695568 6.160869 1.079180 5.911529 5.194123 4.731628 3.658412 7.322507 6.850801 5.334378 8.285957 4.166067 5.295823 7.429686 6.755821 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4044232 0.1658164 0.1510691 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= 592 RedAO= T EigKep= 1.21D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 8.98D-07 NBFU= 589 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= 610 610 610 610 610 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43144424618 -1455.43144425 1 1.450377500942e+03 -7.479403711092e+03 2.541244661082e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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 5.0443 245.79 0.0092 0.000 82 88 -0.11024 83 86 -0.17101 83 88 0.22605 84 86 -0.31260 85 86 0.34371 85 88 0.38002 -1455.24606904 2 Singlet-A 5.1896 238.91 0.0066 0.000 81 89 -0.15344 82 86 0.15182 82 89 0.24026 83 87 -0.12242 84 86 0.15754 84 87 0.30723 85 86 0.21675 85 87 0.43057 3 Singlet-A 5.4083 229.25 0.1214 0.000 84 86 0.24007 84 87 -0.16803 84 88 0.11087 85 86 0.52518 85 87 -0.17998 85 88 -0.25513 4 Singlet-A 5.5509 223.36 0.0018 0.000 83 87 0.11546 84 86 -0.26579 84 87 -0.38972 85 87 0.46756 5 Singlet-A 5.6388 219.88 0.0114 0.000 83 86 -0.18025 83 87 0.10414 84 86 0.36197 84 87 -0.23372 85 88 0.33923 85 89 -0.34499 6 Singlet-A 5.7397 216.01 0.0328 0.000 83 88 -0.22561 85 88 0.25432 85 89 0.54507 85 90 0.14430 7 Singlet-A 5.7466 215.75 0.0234 0.000 82 87 0.10439 83 86 0.30331 84 86 -0.13271 84 88 0.58226 8 Singlet-A 5.8573 211.67 0.0072 0.000 82 86 0.13067 83 86 0.15680 84 88 -0.18964 85 90 0.62562 9 Singlet-A 5.8871 210.60 0.0194 0.000 81 86 0.33103 82 86 0.43846 83 86 0.17842 83 87 0.17137 84 89 -0.20213 85 90 -0.21224 10 Singlet-A 5.9176 209.52 0.0043 0.000 81 86 -0.15101 82 86 -0.20305 82 87 0.18445 83 87 0.44971 84 87 0.18195 84 89 -0.36998 PT60863.500S Fri Jul 9 18:57:03 2021 GINC-COPERNICIO PAULAPLA 09-Jul-2021 0 Electronic spectrum epoxiconazole_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4314442 RMSD=3.669e-09 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.5856454824 -0.0554583423 2.5165911251 0 5.5843021875 -0.8869738444 0.6357566218 0 0.2182641765 2.2518340663 -0.8582300404 0 -0.3745029537 -1.3785194225 -1.4802902251 0 -1.2368083195 -1.8138347595 -0.5260586581 0 0.0233879419 -3.5279934577 -1.3015430192 0 0.4084356342 0.8382337401 -0.6940960425 0 -0.3927331453 1.6184092193 0.2781171116 0 -0.2751628038 0.0341862229 -1.7977619295 0 1.7888069041 0.3926105475 -0.3182902 0 -1.8794420314 1.5851800945 0.3438178637 0 1.9683643579 -0.73776748 0.4857413699 0 2.903556379 1.0898323738 -0.7879520844 0 -2.5307056968 0.8442212042 1.3348805651 0 -2.6617642162 2.2923283115 -0.5727521788 0 3.2489543975 -1.1770778584 0.8099101998 0 4.1910194936 0.6631030419 -0.4689747012 0 0.3735437895 -2.4154581622 -1.9198662286 0 -3.9173240133 0.7936674588 1.4116926605 0 -4.052022919 2.2521240768 -0.5076864619 0 4.3350061699 -0.4661454598 0.3220344842 0 -4.6790494587 1.5000786291 0.4833884278 0 -0.9617342502 -3.1062291422 -0.4600999264 0 0.1061741627 1.8372429262 1.2195078647 0 0.3118353039 0.130460315 -2.7137094765 0 -1.2759056331 0.4225738529 -1.9813591768 0 1.104860078 -1.2708932287 0.8663946045 0 2.7592072932 1.9794381943 -1.3893566433 0 -2.1574751208 2.8763364111 -1.3331784254 0 3.4113075829 -2.0493978225 1.4300095884 0 5.0702570525 1.1905202908 -0.8167904494 0 1.1414070295 -2.308314716 -2.6705089691 0 -4.3892086444 0.2033364735 2.1865379913 0 -4.6424467961 2.8079146423 -1.2265331915 0 -5.7605719197 1.4604592708 0.5402817939 0 -1.4906842351 -3.764600473 0.2117543665 Gaussian 16 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF4/op #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 epoxiconazole_RS CONF4 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 35 19 16 14 14 14 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 34.9688527 18.9984033 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 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 0 2 2 2 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 14.2400000 6.7500000 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 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 1160 A 1022 A 1022 1494 1160 85 85 2032.3924504599 36 36 36 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 -0.0423456388 0.000000 7.459028 0.000000 4.468457 6.393628 0.000000 4.380915 6.342447 3.730657 0.000000 3.531472 6.981149 4.330963 1.357803 0.000000 5.406074 6.453827 5.800078 2.193287 2.264467 0.000000 3.883756 5.615554 1.435748 2.478929 3.125465 4.425064 0.000000 3.039019 6.490747 1.437299 3.474753 3.624839 5.399439 1.481804 0.000000 4.509883 6.411231 2.458486 1.451342 2.440732 3.608946 1.527049 2.613974 0.000000 4.429926 4.117442 2.492960 3.027714 3.750455 4.410740 1.498411 2.572431 2.564620 0.000000 2.738422 7.867925 2.507931 3.791534 3.566927 5.698466 2.620988 1.488531 3.092840 3.913650 0.000000 4.149805 3.622123 3.715754 3.124879 3.529135 3.842223 2.511807 3.342074 3.292979 1.398736 4.496870 0.000000 5.690750 3.622307 2.926770 4.161462 5.063842 5.466577 2.509530 3.504486 3.498337 1.396197 4.939974 2.415988 0.000000 1.760398 8.327014 3.787868 4.185089 3.493212 5.708799 3.571461 2.507398 3.944246 4.647054 1.398345 4.844105 5.839345 0.000000 4.026683 8.919981 2.894426 4.419311 4.346637 6.451149 3.399300 2.515283 3.506525 4.845747 1.397207 5.633825 5.697815 2.398594 0.000000 5.248252 2.359733 4.870853 4.291275 4.723594 4.515453 3.793687 4.621627 4.548243 2.422558 5.843609 1.392117 2.794878 6.145382 6.991790 0.000000 6.542155 2.358899 4.296321 5.102448 5.966556 5.968887 3.793322 4.741471 4.701914 2.422085 6.193655 2.795374 1.393343 6.961917 7.044557 2.430905 0.000000 5.393531 6.001623 4.789029 1.352051 2.213116 1.320101 3.477102 4.657295 2.537023 3.528918 5.119113 3.338420 4.468697 5.445507 5.761169 4.153703 5.114269 0.000000 2.716347 9.680265 4.937802 5.062958 4.211783 6.447295 4.811292 3.793143 4.913527 5.976087 2.433066 6.151748 7.172905 1.389664 2.785756 7.456643 8.324614 6.309463 0.000000 4.533675 10.199027 4.284651 5.258487 4.945482 7.116807 4.682897 3.795983 4.565985 6.132614 2.426928 6.794955 7.057588 2.773382 1.392361 8.173112 8.394893 6.585303 2.414385 0.000000 6.327627 1.355086 5.072278 5.124478 5.794881 5.531814 4.260503 5.167090 5.098777 2.762356 6.544294 2.387796 2.387925 7.062642 7.573943 1.386707 1.386229 4.951679 8.418755 8.855489 0.000000 4.015315 10.538388 5.133104 5.538184 4.883649 7.111990 5.263745 4.292860 5.171722 6.610775 2.804376 7.013991 7.699384 2.402201 2.410919 8.374188 8.960226 6.829038 1.393195 1.393185 9.227420 0.000000 4.307802 6.998328 5.500886 2.090600 1.322989 1.362489 4.182213 4.815697 3.481800 4.452804 4.847452 3.884547 5.714446 4.614075 5.661026 4.802546 6.384263 2.095483 5.239114 6.185798 5.969693 5.993886 0.000000 2.850789 6.145894 2.121661 4.226238 4.263915 5.928601 2.179739 1.087664 3.535583 2.698711 2.184729 3.261418 3.523332 2.820025 3.328781 4.373896 4.573351 5.292695 4.161072 4.521718 4.898375 4.853238 5.329111 0.000000 5.566960 6.328744 2.819891 2.066253 3.311253 3.932137 2.142222 3.414884 1.092152 2.826341 4.033160 3.705994 3.368376 4.998057 4.254370 4.769929 4.513381 2.667526 5.945130 5.330221 5.075193 6.083274 4.144502 4.292505 0.000000 4.533874 7.458328 2.615369 2.075460 2.668511 4.213941 2.160284 2.704672 1.089054 3.486999 2.668775 4.237719 4.397426 3.570680 2.720434 5.551975 5.677361 3.283122 4.315971 3.636728 6.130071 4.337901 3.855565 3.762577 1.772735 0.000000 3.382196 4.501776 4.021193 2.776153 2.777971 3.311199 2.714508 3.307102 3.271915 2.153719 4.163688 1.083863 3.397822 4.232083 5.380999 2.146889 3.879166 3.099694 5.457297 6.394778 3.373098 6.424841 3.065756 3.283683 3.925535 4.079899 0.000000 6.186677 4.505393 2.610112 4.593940 5.576948 6.150140 2.704046 3.584067 3.627424 2.146365 4.967535 3.394795 1.083477 6.057505 5.491054 3.878172 2.151727 5.028712 7.336757 6.873468 3.375334 7.685351 6.369689 3.723571 3.340997 4.365367 4.288348 0.000000 4.872693 8.830307 2.501943 4.615672 4.847347 6.765545 3.338591 2.700550 3.440459 4.772005 2.134644 5.778648 5.394711 3.374512 1.083338 7.088898 6.778542 5.895197 3.868966 2.158794 7.487605 3.398873 6.163047 3.566515 3.942486 2.686681 5.716683 4.998134 0.000000 5.488715 2.589203 5.825132 4.822062 5.048433 4.596262 4.676268 5.408363 5.324462 3.413571 6.510146 2.166588 3.877103 6.609811 7.729414 1.082508 3.401728 4.536924 7.860801 8.829443 2.141849 8.885311 4.879846 5.106290 5.615062 6.302226 2.498686 4.960401 7.931545 0.000000 7.547512 2.586526 4.966884 6.056865 6.992120 6.926056 4.676723 5.588038 5.556341 3.413660 7.056988 3.877708 2.169231 7.907227 7.813942 3.401297 1.082683 6.023203 9.268238 9.189045 2.140574 9.840491 7.414459 5.404339 5.231119 6.497672 4.961456 2.508221 7.439674 4.277534 0.000000 6.278390 5.717597 4.993146 2.139889 3.240229 2.147475 3.787377 5.144623 2.873268 3.639651 5.776764 3.621104 4.265747 6.282200 6.326975 4.223123 4.793351 1.079147 7.202598 7.242038 4.748471 7.637319 3.153693 5.778372 2.576369 3.711614 3.686091 4.758514 6.289013 4.694011 5.577991 0.000000 2.834762 10.152075 5.890311 5.662664 4.622206 6.749855 5.631921 4.649335 5.729627 6.669173 3.406470 6.648091 7.925774 2.142449 3.868027 7.883031 8.993523 6.812081 1.082382 3.401481 8.946312 2.160154 5.450275 4.879884 6.790990 5.206927 5.839600 8.187882 4.951158 8.154459 9.973766 7.777339 0.000000 5.617287 11.032077 4.906260 5.983809 5.783563 7.868886 5.447435 4.662506 5.205098 6.929619 3.405184 7.694581 7.751537 3.856991 2.148572 9.072016 9.121636 7.274922 3.397533 1.083625 9.680506 2.153046 7.008007 5.429063 5.824549 4.194426 7.351772 7.449656 2.488200 9.773109 9.854972 7.855815 4.300815 0.000000 4.861462 11.585583 6.191009 6.415002 5.685290 7.856919 6.321986 5.376558 6.131102 7.672716 3.888100 8.035648 8.773180 3.382776 3.396095 9.391532 10.034368 7.661752 2.145118 2.155020 10.280084 1.083742 6.699571 5.917941 7.016515 5.248629 7.395998 8.750970 4.300799 9.860735 10.918854 8.494124 2.484181 2.487464 0.000000 4.367954 7.649572 6.345302 3.130856 2.101025 2.153710 5.060959 5.494242 4.466142 5.321505 5.365513 4.604542 6.623766 4.856366 6.218783 5.432977 7.235310 3.136772 5.301532 6.578680 6.695568 6.160869 1.079180 5.911529 5.194123 4.731628 3.658412 7.322507 6.850801 5.334378 8.285957 4.166067 5.295823 7.429686 6.755821 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4044232 0.1658164 0.1510691 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= 1022 RedAO= T EigKep= 1.10D-06 NBF= 1022 NBsUse= 1017 1.00D-06 EigRej= 8.48D-07 NBFU= 1017 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= 1136 1133 1136 1136 1136 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43530890572 -1455.50599990666 -0.070691000943 -1455.50583297976 0.000166926905 -1455.50640748821 -0.000574508454 -1455.50646593665 -0.000058448441 -1455.50647476018 -0.000008823521 -1455.50647591181 -0.000001151637 -1455.50647601761 -0.000000105800 -1455.50647603148 -0.000000013868 -1455.50647603180 -0.000000000322 -1455.50647603241 -0.000000000608 -1455.50647603230 0.000000000109 -1455.50647603 12 1.450009346995e+03 -7.479519608815e+03 2.541653680967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. PT53235.700S Fri Jul 9 19:52:36 2021 GINC-COPERNICIO PAULAPLA 09-Jul-2021 0 Single Point epoxiconazole_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.506476 RMSD=5.227e-09 Dipole=-0.7137596,0.8303513,-0.6109719 Quadrupole=3.0327759,-7.4274468,4.3946708,0.7499057,-2.5608566,-5.1658944 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.5856454824 -0.0554583423 2.5165911251 0 5.5843021875 -0.8869738444 0.6357566218 0 0.2182641765 2.2518340663 -0.8582300404 0 -0.3745029537 -1.3785194225 -1.4802902251 0 -1.2368083195 -1.8138347595 -0.5260586581 0 0.0233879419 -3.5279934577 -1.3015430192 0 0.4084356342 0.8382337401 -0.6940960425 0 -0.3927331453 1.6184092193 0.2781171116 0 -0.2751628038 0.0341862229 -1.7977619295 0 1.7888069041 0.3926105475 -0.3182902 0 -1.8794420314 1.5851800945 0.3438178637 0 1.9683643579 -0.73776748 0.4857413699 0 2.903556379 1.0898323738 -0.7879520844 0 -2.5307056968 0.8442212042 1.3348805651 0 -2.6617642162 2.2923283115 -0.5727521788 0 3.2489543975 -1.1770778584 0.8099101998 0 4.1910194936 0.6631030419 -0.4689747012 0 0.3735437895 -2.4154581622 -1.9198662286 0 -3.9173240133 0.7936674588 1.4116926605 0 -4.052022919 2.2521240768 -0.5076864619 0 4.3350061699 -0.4661454598 0.3220344842 0 -4.6790494587 1.5000786291 0.4833884278 0 -0.9617342502 -3.1062291422 -0.4600999264 0 0.1061741627 1.8372429262 1.2195078647 0 0.3118353039 0.130460315 -2.7137094765 0 -1.2759056331 0.4225738529 -1.9813591768 0 1.104860078 -1.2708932287 0.8663946045 0 2.7592072932 1.9794381943 -1.3893566433 0 -2.1574751208 2.8763364111 -1.3331784254 0 3.4113075829 -2.0493978225 1.4300095884 0 5.0702570525 1.1905202908 -0.8167904494 0 1.1414070295 -2.308314716 -2.6705089691 0 -4.3892086444 0.2033364735 2.1865379913 0 -4.6424467961 2.8079146423 -1.2265331915 0 -5.7605719197 1.4604592708 0.5402817939 0 -1.4906842351 -3.764600473 0.2117543665