Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF19 water EM64L-G16RevC.01 11-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 scrf=(smd,Solvent=Water) 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-2511822/Gau-69614.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511822/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF19/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF19 water 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 1.7346 1.342 1.4138 1.4136 1.3349 1.4415 1.3324 1.3077 1.3099 1.3456 1.4734 1.517 1.4915 1.4843 1.0891 1.0891 1.0882 1.3916 1.3888 1.3908 1.3906 1.3853 1.0831 1.3879 1.0815 1.3843 1.3869 1.0818 1.3819 1.0818 1.3801 1.0818 1.0788 1.3874 1.0812 1.387 1.0813 1.0814 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 36 122.7745 109.8367 127.0062 102.0938 101.8261 114.0995 115.9004 119.8916 119.1222 116.0591 116.7561 114.5983 122.2636 116.6407 115.4807 110.7209 107.384 108.9556 111.5943 110.8146 107.228 119.2479 121.3872 119.3579 120.1504 121.6544 118.1952 120.834 120.2522 118.9124 120.5614 120.526 118.9124 118.8612 119.2784 121.8512 120.6992 119.6267 119.6735 118.3827 120.9344 120.6824 118.6402 120.8018 120.5577 110.5715 122.9314 126.4836 119.0345 120.4039 120.5602 120.0679 119.7342 120.1978 118.8315 118.9449 122.2236 120.1514 119.46 120.388 115.6594 121.3988 122.9392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -174.2901 -0.9389 81.2744 -156.6695 -40.8413 -90.8869 31.1691 146.9973 1.2154 179.9549 174.2132 -7.0472 0.3988 -179.0314 -0.8855 -179.5698 0.2927 179.7131 2.2065 154.5656 -151.9869 0.3721 55.5411 -64.0153 176.5625 121.8742 2.3178 -117.1044 -83.1712 157.2724 37.8502 152.0138 -28.9543 85.136 -95.8321 -70.0211 109.0108 161.1351 -18.8494 92.9607 -87.0238 -59.6936 120.3219 179.0102 -1.4219 -0.0415 179.5263 -178.938 0.9077 0.0929 179.9386 -1.3984 179.7164 178.5866 -0.2985 -179.7608 -0.0664 0.2543 179.9487 -0.0639 179.6997 -179.6375 0.1262 -0.0369 179.7694 -179.885 -0.0787 -178.7535 0.8135 0.1271 179.6941 -0.0437 179.9692 -179.738 0.275 -179.9323 0.1231 0.3034 -179.6411 179.9821 -0.0733 0.1754 -179.8801 0.093 179.8224 -179.4733 0.2561 -0.134 -179.8609 179.8531 0.1262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2006.8556893275 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= 1.07D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.83D-07 NBFU= 590 Berny optimization. local minimum Step number 21 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00292 0.00482 0.00935 0.01650 0.01714 0.01775 0.02220 0.02223 0.02237 0.02242 0.02247 0.02256 0.02257 0.02262 0.02268 0.02271 0.02278 0.02294 0.02304 0.02314 0.02329 0.02343 0.02634 0.02660 0.02761 0.03004 0.04258 0.04669 0.05362 0.05716 0.07199 0.09520 0.12716 0.14114 0.15491 0.15814 0.15969 0.15985 0.16000 0.16001 0.16004 0.16006 0.16014 0.16037 0.16510 0.17062 0.18836 0.20095 0.21972 0.22006 0.22487 0.23107 0.23203 0.23751 0.24048 0.24796 0.24882 0.24981 0.25009 0.25381 0.25691 0.27983 0.29335 0.30212 0.31547 0.33694 0.33756 0.34852 0.34916 0.35111 0.35622 0.35768 0.35777 0.35781 0.35800 0.35831 0.35835 0.35846 0.36087 0.36159 0.36355 0.37408 0.39325 0.43262 0.43446 0.43549 0.43976 0.46537 0.47499 0.47725 0.47832 0.47967 0.48158 0.48672 0.49288 0.50832 0.52622 0.55365 0.58087 0.60434 0.64433 -1.97360492e-10 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 3.34345 2.58149 2.72923 2.71782 2.57329 2.75685 2.53900 2.49756 2.50869 2.57400 2.79992 2.87070 2.83220 2.81696 2.05564 2.05627 2.05748 2.64343 2.63658 2.64075 2.64040 2.63040 2.04825 2.63587 2.04576 2.62629 2.63227 2.04652 2.61907 2.04622 2.61444 2.04637 2.03766 2.63475 2.04590 2.63451 2.04758 2.04770 2.03858 2.13669 1.91239 2.22801 1.79025 1.79136 1.98971 2.02060 2.08305 2.08451 2.02871 2.05387 1.98387 2.15661 2.01754 2.00806 1.93905 1.88195 1.88709 1.92934 1.92549 1.89959 2.08535 2.10890 2.08884 2.10243 2.12135 2.05937 2.10388 2.09512 2.08418 2.10322 2.09116 2.08880 2.07995 2.07301 2.13013 2.10877 2.07129 2.10313 2.06163 2.12372 2.09783 2.06236 2.12303 2.09779 1.92596 2.14256 2.21458 2.07637 2.09670 2.11010 2.09506 2.09057 2.09755 2.06733 2.06943 2.14643 2.09666 2.08403 2.10249 2.00469 2.12457 2.15391 -3.04525 -0.01376 1.62088 -2.54560 -0.49440 -1.38957 0.72713 2.77833 0.01527 -3.13882 3.03945 -0.11464 0.00819 -3.12731 -0.00947 -3.13792 0.00052 3.13590 0.04987 2.69938 -2.63985 0.00966 1.30494 -0.78374 -2.88566 2.46540 0.37672 -1.72520 -1.11402 3.08049 0.97857 2.76474 -0.39154 1.59109 -1.56520 -1.11229 2.01461 2.85258 -0.29774 1.63348 -1.51684 -1.01842 2.11444 3.12847 -0.01479 0.00140 3.14133 -3.12480 0.01425 0.00207 3.14112 -0.02854 3.12829 3.12148 -0.00488 -3.12763 0.01616 0.00544 -3.13396 -0.00387 3.13654 3.13937 -0.00340 -0.00290 3.13760 3.14123 -0.00146 -3.12526 0.00994 0.00116 3.13636 -0.00237 3.13968 3.13699 -0.00414 -3.13927 0.00306 0.00348 -3.13737 -3.14055 0.00031 0.00213 -3.14020 0.00208 3.14088 -3.13307 0.00573 -0.00149 -3.14025 3.13965 0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00090 -0.00082 -0.00039 -0.00090 -0.00056 0.00003 0.00033 0.00022 0.00002 0.00000 0.00010 -0.00005 0.00007 0.00016 0.00010 0.00001 0.00002 0.00013 -0.00000 0.00008 -0.00021 -0.00009 0.00000 0.00002 -0.00002 0.00009 0.00012 0.00005 0.00020 0.00004 0.00007 0.00003 -0.00000 0.00002 0.00005 0.00003 -0.00000 0.00001 -0.00002 0.00035 -0.00003 -0.00034 0.00025 0.00009 -0.00071 0.00008 -0.00033 -0.00010 0.00071 0.00029 0.00038 -0.00050 0.00037 -0.00023 -0.00008 -0.00059 0.00044 -0.00033 0.00074 -0.00019 0.00021 0.00008 -0.00029 -0.00024 -0.00023 0.00046 0.00008 0.00017 -0.00025 0.00014 0.00005 -0.00019 -0.00009 0.00056 -0.00047 -0.00013 -0.00004 0.00017 0.00032 -0.00025 -0.00006 0.00027 -0.00028 0.00001 -0.00008 -0.00016 0.00025 0.00016 -0.00013 -0.00003 -0.00013 0.00008 0.00005 0.00023 0.00030 -0.00053 0.00010 -0.00008 -0.00003 -0.00023 0.00012 0.00011 0.00028 0.00011 -0.00636 -0.00720 -0.00751 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0.00000 0.00000 3.34344 2.58148 2.72923 2.71781 2.57328 2.75685 2.53901 2.49756 2.50869 2.57400 2.79991 2.87069 2.83219 2.81697 2.05564 2.05627 2.05748 2.64343 2.63658 2.64075 2.64040 2.63040 2.04825 2.63587 2.04576 2.62629 2.63227 2.04652 2.61907 2.04622 2.61444 2.04637 2.03766 2.63475 2.04590 2.63451 2.04758 2.04770 2.03858 2.13670 1.91239 2.22800 1.79025 1.79136 1.98974 2.02059 2.08307 2.08455 2.02866 2.05387 1.98387 2.15661 2.01755 2.00806 1.93903 1.88198 1.88708 1.92936 1.92547 1.89960 2.08536 2.10889 2.08885 2.10243 2.12135 2.05937 2.10388 2.09511 2.08419 2.10322 2.09116 2.08881 2.07996 2.07301 2.13013 2.10877 2.07129 2.10312 2.06163 2.12372 2.09783 2.06236 2.12303 2.09779 1.92596 2.14256 2.21458 2.07638 2.09670 2.11009 2.09506 2.09057 2.09756 2.06733 2.06944 2.14642 2.09666 2.08403 2.10249 2.00469 2.12457 2.15391 -3.04521 -0.01377 1.62120 -2.54526 -0.49404 -1.38918 0.72754 2.77877 0.01529 -3.13880 3.03940 -0.11469 0.00821 -3.12730 -0.00948 -3.13794 0.00051 3.13590 0.04985 2.69935 -2.63987 0.00963 1.30524 -0.78347 -2.88540 2.46572 0.37701 -1.72492 -1.11367 3.08080 0.97887 2.76447 -0.39190 1.59081 -1.56556 -1.11259 2.01423 2.85267 -0.29766 1.63357 -1.51676 -1.01834 2.11451 3.12840 -0.01485 0.00141 3.14135 -3.12473 0.01432 0.00206 3.14111 -0.02854 3.12829 3.12149 -0.00487 -3.12763 0.01615 0.00544 -3.13397 -0.00388 3.13653 3.13936 -0.00341 -0.00290 3.13760 3.14124 -0.00145 -3.12526 0.00994 0.00116 3.13636 -0.00237 3.13968 3.13700 -0.00414 -3.13927 0.00305 0.00348 -3.13738 -3.14055 0.00031 0.00213 -3.14020 0.00208 3.14088 -3.13307 0.00573 -0.00148 -3.14025 3.13965 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.002104 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.723297e-11 Optimization completed on the basis of negligible forces. -- 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 1.7693 1.3661 1.4442 1.4382 1.3617 1.4589 1.3436 1.3216 1.3275 1.3621 1.4817 1.5191 1.4987 1.4907 1.0878 1.0881 1.0888 1.3988 1.3952 1.3974 1.3972 1.3919 1.0839 1.3948 1.0826 1.3898 1.3929 1.083 1.386 1.0828 1.3835 1.0829 1.0783 1.3943 1.0826 1.3941 1.0835 1.0836 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 122.4233 109.5719 127.6556 102.5737 102.6373 114.0021 115.772 119.35 119.4336 116.2364 117.6783 113.6675 123.5644 115.5966 115.0535 111.0994 107.8279 108.1221 110.543 110.3226 108.8382 119.482 120.831 119.6816 120.4605 121.5445 117.9932 120.5436 120.0414 119.4149 120.5059 119.8144 119.6796 119.1723 118.7747 122.0475 120.8236 118.676 120.5003 118.1227 121.6802 120.197 118.1646 121.6406 120.1947 110.3496 122.7596 126.8864 118.9673 120.132 120.8996 120.038 119.7811 120.1809 118.449 118.5699 122.9811 120.1296 119.4064 120.4638 114.8605 121.7286 123.4099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -174.4802 -0.7882 92.8697 -145.8522 -28.3268 -79.6166 41.6615 159.1869 0.8751 -179.8411 174.1477 -6.5686 0.4694 -179.1814 -0.5429 -179.7898 0.0296 179.6738 2.8572 154.6629 -151.2521 0.5535 74.7673 -44.9052 -165.3364 141.2571 21.5847 -98.8465 -63.8285 176.499 56.0678 158.4081 -22.4338 91.1628 -89.6791 -63.7295 115.4286 163.4408 -17.0594 93.5916 -86.9086 -58.3514 121.1484 179.248 -0.8471 0.0801 179.9849 -179.0377 0.8166 0.1188 179.973 -1.6349 179.2378 178.8479 -0.2794 -179.1999 0.9256 0.3118 -179.5627 -0.2219 179.7104 179.8727 -0.1951 -0.1662 179.771 179.9793 -0.0835 -179.064 0.5696 0.0666 179.7003 -0.1359 179.8903 179.7363 -0.2374 -179.867 0.1751 0.1997 -179.7582 -179.9401 0.0177 0.1218 -179.9204 0.1192 179.959 -179.5115 0.3283 -0.0851 -179.9232 179.8885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0402035397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 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 7.291565 0.000000 4.351281 6.355727 0.000000 5.497630 6.731932 2.880438 0.000000 6.409458 6.162126 3.721853 1.334917 0.000000 7.506896 8.104328 4.145497 2.172051 2.246033 0.000000 3.654163 5.588758 1.413750 2.434532 3.175676 4.295224 0.000000 2.983078 6.447025 1.413613 3.590747 4.537950 5.239816 1.473361 0.000000 4.074470 6.383047 2.459995 1.441538 2.437919 3.565941 1.517041 2.588442 0.000000 4.235144 4.097648 2.462767 3.221502 3.387632 4.994898 1.491463 2.556199 2.552213 0.000000 2.696635 7.819457 2.467940 4.074668 5.259736 5.626770 2.590138 1.484315 3.022747 3.887150 0.000000 3.951964 3.599586 3.687402 4.104133 4.172371 6.056929 2.487818 3.347983 3.202196 1.391617 4.490837 0.000000 5.516049 3.603632 2.899388 3.742217 3.570099 5.029209 2.512164 3.459495 3.552050 1.388835 4.891786 2.400114 0.000000 1.734560 8.236052 3.723010 4.961204 6.114436 6.701081 3.459831 2.492228 3.701085 4.560905 1.390781 4.772085 5.748657 0.000000 3.981925 8.899274 2.879530 4.266099 5.548670 5.345922 3.435658 2.510642 3.593661 4.861773 1.390582 5.665520 5.684877 2.386530 0.000000 5.067384 2.345103 4.841867 5.185754 4.960977 6.980815 3.770277 4.611375 4.476264 2.414958 5.824952 1.385340 2.782649 6.069833 7.006934 0.000000 6.372311 2.344898 4.268168 4.901893 4.461345 6.103367 3.786351 4.694149 4.734686 2.411494 6.142730 2.776844 1.387898 6.870877 7.024008 2.418339 0.000000 6.280894 7.850055 3.207246 1.332422 2.182774 1.309922 3.304870 4.126008 2.483056 4.284726 4.369786 5.318917 4.622959 5.408127 4.125389 6.416487 5.848281 0.000000 2.696952 9.587271 4.876547 5.850150 7.081245 7.426636 4.714083 3.777175 4.692226 5.896451 2.425389 6.081737 7.087278 1.384296 2.778763 7.380008 8.235744 6.118014 0.000000 4.490312 10.166076 4.257389 5.264238 6.591745 6.217433 4.691460 3.783213 4.601785 6.130840 2.413808 6.807796 7.033083 2.755958 1.386911 8.171963 8.363474 5.005615 2.404546 0.000000 6.158495 1.342042 5.045140 5.493600 5.059580 6.974689 4.246758 5.137298 5.082869 2.755607 6.509015 2.376759 2.380575 6.980586 7.569741 1.381927 1.380107 6.615022 8.336544 8.838068 0.000000 3.984335 10.473474 5.084634 5.976274 7.288287 7.206176 5.216237 4.275920 5.071775 6.568208 2.791773 6.984624 7.642108 2.388609 2.403100 8.334134 8.897958 5.937157 1.387414 1.387002 9.175851 0.000000 7.494239 7.096217 4.323488 2.055144 1.307715 1.345592 4.145673 5.365572 3.449200 4.467789 6.000827 5.396123 4.398356 6.988152 6.018357 6.136997 5.273320 2.061305 7.863729 7.006044 6.058697 7.866337 0.000000 2.947588 6.119211 2.113316 4.531181 5.330916 6.166878 2.189958 1.089089 3.517959 2.707687 2.186369 3.317091 3.475794 2.872196 3.277081 4.403813 4.525924 5.126112 4.189428 4.474000 4.886905 4.838374 6.196899 0.000000 3.819991 7.379397 2.787718 2.049931 3.268064 3.881938 2.168775 2.665696 1.089070 3.456012 2.517300 4.026601 4.511554 3.090502 2.894528 5.365454 5.741528 2.630436 3.858180 3.694175 6.069182 4.110742 4.081210 3.694871 0.000000 4.062200 6.061588 3.387641 2.069141 2.628654 4.208694 2.158434 3.287747 1.088202 2.688057 3.720114 2.865360 3.804069 4.072753 4.468437 4.047677 4.763119 3.282172 5.039329 5.361806 4.835137 5.609157 3.822251 4.061053 1.752788 0.000000 3.171649 4.472111 4.004900 4.280437 4.551108 6.386765 2.691112 3.348230 3.124907 2.151382 4.190064 1.083101 3.385328 4.179332 5.444712 2.131464 3.859896 5.503985 5.403508 6.436265 3.356533 6.418841 5.825225 3.392004 3.734491 2.609028 0.000000 6.048698 4.473202 2.610190 3.639680 3.514799 4.519413 2.736419 3.553423 3.741748 2.150461 4.935183 3.386105 1.081536 5.992281 5.488811 3.864120 2.132469 4.235678 7.277210 6.863181 3.357608 7.648260 4.054819 3.674213 4.623158 4.241591 4.288003 0.000000 4.838888 8.863699 2.545344 4.024133 5.244430 4.738753 3.461293 2.723576 3.688074 4.853787 2.142768 5.870622 5.441389 3.370684 1.081834 7.162309 6.813492 3.645312 3.860574 2.139967 7.539981 3.381087 5.522027 3.508085 3.171817 4.700873 5.838008 5.049016 0.000000 5.299821 2.592745 5.789121 6.013531 5.785377 7.880916 4.638789 5.395407 5.213577 3.399069 6.486770 2.151763 3.864359 6.526245 7.739206 1.081753 3.395429 7.289676 7.772455 8.821278 2.146054 8.835743 7.002406 5.142825 6.028796 4.624944 2.465156 4.945795 7.999765 0.000000 7.386681 2.591020 4.927207 5.573742 5.009397 6.460541 4.662768 5.523061 5.602345 3.395322 6.989116 3.858614 2.152739 7.809524 7.768801 3.394927 1.081817 6.385409 9.171688 9.135774 2.143163 9.763220 5.615524 5.331215 6.613506 5.703890 4.941639 2.464818 7.442725 4.282688 0.000000 6.089888 8.588995 3.215197 2.121771 3.208786 2.135435 3.544810 3.993253 2.800170 4.774076 3.907956 5.812365 5.233125 4.960664 3.373277 7.019172 6.544538 1.078771 5.499247 4.105579 7.306079 5.125969 3.119544 5.037863 2.538279 3.715891 5.879750 4.813588 2.869517 7.877749 7.116474 0.000000 2.839795 10.043793 5.825395 6.674370 7.857319 8.341939 5.511895 4.636729 5.445541 6.571129 3.401923 6.553936 7.827686 2.144836 3.859955 7.784235 8.892314 7.034042 1.081232 3.387555 8.847544 2.149286 8.710441 4.933339 4.640040 5.619889 5.752662 8.119567 4.941779 8.039928 9.869788 6.458247 0.000000 5.571596 11.016499 4.889658 5.747075 7.065330 6.347546 5.482783 4.649185 5.312622 6.948108 3.389738 7.726810 7.745668 3.837279 2.140197 9.089976 9.107735 5.245103 3.385319 1.081331 9.681267 2.145185 7.298137 5.362689 4.401918 6.134721 7.412472 7.455300 2.458799 9.784645 9.815856 4.233495 4.283057 0.000000 4.834524 11.517878 6.140449 6.877958 8.195333 7.998895 6.271652 5.357259 6.027205 7.627416 3.873151 8.002216 8.714350 3.368151 3.385446 9.347700 9.970231 6.760553 2.137775 2.147233 10.225754 1.081385 8.723173 5.900257 5.016985 6.516058 7.383784 8.712921 4.276420 9.806231 10.840066 5.894000 2.469028 2.477922 0.000000 8.453906 7.221538 5.239105 3.094168 2.084003 2.133586 5.055780 6.323439 4.438423 5.155596 7.042408 6.020509 4.879109 8.029498 7.075761 6.570630 5.534010 3.102658 8.929875 8.073802 6.331134 8.944726 1.078558 7.089065 5.127774 4.691300 6.538221 4.524349 6.539898 7.412421 5.715109 4.132032 9.764126 8.338760 9.797106 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3249005 0.1829905 0.1292338 0 0 0 0 0 0 0 0 0 0 0 0 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 7.348569 0.000000 4.428356 6.396369 0.000000 5.590176 6.440848 3.094462 0.000000 6.307235 5.878628 4.166388 1.361728 0.000000 7.727530 7.299769 4.429277 2.192739 2.261802 0.000000 3.716174 5.620794 1.444245 2.455920 3.313274 4.300977 0.000000 3.026969 6.489667 1.438206 3.733364 4.746603 5.497420 1.481652 0.000000 4.150391 6.423023 2.485640 1.458860 2.472418 3.607539 1.519108 2.590251 0.000000 4.284922 4.122238 2.492850 3.061474 3.344388 4.654120 1.498736 2.573709 2.562593 0.000000 2.737413 7.871097 2.506443 4.330644 5.489145 6.139731 2.619088 1.490674 3.052160 3.917305 0.000000 4.066151 3.626283 3.747596 3.781653 3.731822 5.517993 2.503311 3.422079 3.169084 1.398845 4.566166 0.000000 5.515774 3.628495 2.884762 3.674413 3.811119 4.666375 2.517186 3.426070 3.608217 1.395220 4.880968 2.415842 0.000000 1.769275 8.297098 3.772883 5.174857 6.197639 7.166827 3.503053 2.507375 3.756603 4.601385 1.397423 4.866349 5.744680 0.000000 4.027533 8.957579 2.913892 4.640512 5.945560 6.121129 3.468465 2.520656 3.625817 4.899050 1.397242 5.733845 5.691245 2.395410 0.000000 5.165871 2.364495 4.894653 4.830916 4.473460 6.273462 3.788726 4.676210 4.464355 2.423491 5.894798 1.391947 2.797142 6.157377 7.073939 0.000000 6.380854 2.363868 4.267804 4.746316 4.538362 5.531905 3.799751 4.682199 4.789102 2.422400 6.146733 2.795994 1.394843 6.880718 7.042204 2.433626 0.000000 6.580390 7.242097 3.320316 1.343581 2.210271 1.327542 3.253608 4.318830 2.515627 3.951752 4.844249 4.911603 4.216528 5.892958 4.800611 5.897122 5.327272 0.000000 2.725631 9.657019 4.932570 6.125867 7.193459 8.046999 4.767171 3.797497 4.764711 5.946444 2.438300 6.178132 7.097067 1.389774 2.791250 7.472879 8.257357 6.750936 0.000000 4.536270 10.234670 4.300421 5.674443 6.973482 7.120998 4.737352 3.800092 4.656802 6.179152 2.426330 6.885926 7.051810 2.767147 1.392937 8.249633 8.392655 5.809959 2.416381 0.000000 6.198997 1.366064 5.064358 5.203771 4.801011 6.248304 4.254755 5.156385 5.098663 2.756174 6.537834 2.382656 2.383567 7.020039 7.604984 1.385952 1.383502 6.039655 8.384992 8.883902 0.000000 4.022809 10.547522 5.138278 6.339498 7.538095 8.021284 5.270977 4.297256 5.143894 6.622251 2.806752 7.075217 7.661942 2.398396 2.414129 8.423446 8.928624 6.709001 1.394252 1.394125 9.227781 0.000000 7.513097 6.464118 4.780168 2.093954 1.321650 1.362103 4.249718 5.637864 3.500793 4.278281 6.393231 4.846291 4.386915 7.250731 6.644549 5.443328 5.033123 2.099739 8.209517 7.673005 5.499075 8.395868 0.000000 2.966182 6.146841 2.123156 4.612792 5.480767 6.327122 2.184317 1.087798 3.511881 2.707623 2.186035 3.409782 3.393959 2.872375 3.285992 4.480764 4.472274 5.229741 4.195027 4.485739 4.891376 4.849058 6.387745 0.000000 4.159044 7.467505 2.658353 2.069856 3.275081 3.961288 2.156806 2.675974 1.088129 3.485892 2.604361 4.134696 4.491579 3.337819 2.859796 5.476803 5.754200 2.717521 4.120391 3.733558 6.127598 4.281952 4.132084 3.729999 0.000000 3.873409 6.292907 3.400493 2.074076 2.585909 4.241880 2.154522 3.162035 1.088770 2.805330 3.519101 2.895714 4.033797 3.840444 4.291499 4.154190 5.020487 3.334001 4.803635 5.170348 5.032224 5.390814 3.821219 3.940323 1.770461 0.000000 3.372439 4.503267 4.079887 3.914410 3.942979 5.882154 2.704057 3.459582 3.042601 2.156310 4.301837 1.083888 3.399067 4.327488 5.533608 2.143428 3.879881 5.165999 5.545767 6.535930 3.367117 6.541070 5.194007 3.549197 3.886199 2.464571 0.000000 6.003744 4.506705 2.541075 3.725715 4.073326 4.377493 2.723902 3.464175 3.811430 2.149544 4.875499 3.396893 1.082571 5.938927 5.452575 3.879710 2.147770 3.922756 7.239637 6.840943 3.367959 7.623947 4.406794 3.520217 4.533295 4.480136 4.293694 0.000000 4.876448 8.900305 2.548281 4.409412 5.751039 5.566724 3.465253 2.715784 3.683002 4.867722 2.139470 5.908228 5.432260 3.374833 1.082974 7.200556 6.815376 4.292990 3.874190 2.155081 7.553111 3.398764 6.262137 3.508299 2.984947 4.552254 5.887050 5.003853 0.000000 5.446793 2.594933 5.859816 5.613323 5.144472 7.105702 4.668196 5.490468 5.195732 3.414332 6.588783 2.166360 3.879713 6.654841 7.832240 1.082813 3.405476 6.761507 7.906157 8.927152 2.145461 8.959639 6.161159 5.264163 6.183554 4.694791 2.493053 4.962275 8.058386 0.000000 7.374460 2.594866 4.921996 5.482027 5.240046 5.918943 4.683475 5.500158 5.680437 3.412708 6.982844 3.878649 2.168640 7.803945 7.781902 3.405924 1.082894 5.867054 9.178403 9.158972 2.143299 9.783358 5.508921 5.253176 6.610737 6.001119 4.962507 2.499023 7.445308 4.284237 0.000000 6.580221 7.945982 3.079797 2.129744 3.236527 2.154876 3.414326 4.144463 2.831632 4.384802 4.475289 5.475029 4.643230 5.633746 4.155010 6.559251 5.877908 1.078286 6.386126 5.112663 6.694837 6.155270 3.157263 5.100436 2.669716 3.800742 5.693866 4.175706 3.505070 7.464503 6.385076 0.000000 2.851929 10.110694 5.881241 6.913170 7.881962 8.910152 5.563885 4.655145 5.521858 6.618539 3.413524 6.650757 7.833748 2.148073 3.873805 7.878106 8.909558 7.641696 1.082643 3.402892 8.894035 2.160183 8.968195 4.934559 4.950301 5.380016 5.901526 8.078236 4.956702 8.179602 9.869373 7.349881 0.000000 5.619781 11.086707 4.929138 6.200814 7.533390 7.386638 5.528406 4.667015 5.365841 6.997989 3.404089 7.800266 7.771407 3.850670 2.147930 9.164404 9.142656 6.123477 3.398999 1.083532 9.728576 2.153244 8.090308 5.377549 4.379804 5.964083 7.500452 7.444848 2.480782 9.883756 9.848173 5.298312 4.301230 0.000000 4.870728 11.596156 6.196568 7.258818 8.446809 8.881023 6.330606 5.380801 6.106971 7.685640 3.890337 8.095024 8.740032 3.379632 3.398921 9.440329 10.006044 7.587386 2.145164 2.156284 10.282024 1.083595 9.282098 5.912366 5.197733 6.301228 7.506486 8.695680 4.299121 9.933938 10.865402 7.002069 2.482325 2.488228 0.000000 8.390354 6.525407 5.766154 3.134173 2.100023 2.153423 5.188750 6.615909 4.489865 5.003751 7.427057 5.419893 4.980335 8.243947 7.718520 5.789546 5.373832 3.141466 9.217144 8.745128 5.744915 9.442462 1.078768 7.303620 5.168597 4.677222 5.811341 5.062469 7.334342 6.416706 5.740287 4.170577 9.939071 9.160452 10.320760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3390323 0.1710324 0.1290270 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= 608 608 608 608 608 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 1987.8104618154 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 -0.0395055564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1986.8183148559 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 -0.0395255261 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1985.9096905868 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 -0.0394157500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1986.1358362576 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 -0.0394050858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1986.7690591963 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 -0.0394236265 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1986.9289740547 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 -0.0394011282 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1987.6395166102 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 -0.0394031300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1988.0903162269 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 -0.0394346370 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1988.7186174398 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 -0.0394872469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.6632954415 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 -0.0395927375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.6549086493 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 -0.0395993740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.6506128612 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 -0.0396063585 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.6581330167 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 -0.0395973730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.4694668715 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 -0.0395937136 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.4714800527 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 -0.0395947170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.6087635336 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 -0.0395966405 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.4371719985 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 -0.0395925651 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.4301680823 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 -0.0395929779 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.6167240323 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 -0.0395965433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.4350608189 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 -0.0395933470 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.11D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.60D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1454.99405335766 -1455.18620691888 -0.192153561220 -1455.41369907696 -0.227492158077 -1455.43697016491 -0.023271087950 -1455.44626462661 -0.009294461700 -1455.44669216595 -0.000427539343 -1455.44673322557 -0.000041059619 -1455.44673700629 -0.000003780722 -1455.44673718502 -0.000000178726 -1455.44673722516 -0.000000040147 -1455.44673722684 -0.000000001675 -1455.44673722717 -0.000000000336 -1455.44673722740 -0.000000000226 -1455.44673722738 0.000000000015 -1455.44673722757 -0.000000000182 -1455.44673723 15 1.451038364147e+03 -7.428351684004e+03 2.515044109994e+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. -2.48789409e+00 -1.10311393e+00 -4.47798059e-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 0.011087499 -0.000077280 0.010717650 0.016458059 -0.001098001 0.001455609 -0.003071017 0.004704876 -0.023398462 -0.007159290 0.006106634 0.008527732 0.016329772 -0.006691768 0.005911458 -0.004657177 -0.004010171 -0.014355079 0.007180898 -0.007976757 0.008456545 -0.003290864 0.008207870 0.009972417 -0.003937152 -0.000213653 0.009511575 -0.000723724 -0.000206654 0.000182230 0.001610098 0.001821446 -0.001432622 -0.002442490 -0.000700443 0.005022457 -0.001581412 0.001366568 -0.004523638 -0.005340647 0.000178546 -0.003525947 -0.000875668 0.000350522 -0.005212346 0.002193523 -0.000864626 0.004589066 0.003295869 0.000574065 -0.004410273 -0.014629637 0.008602020 0.003196668 -0.002035199 0.000285899 0.004693136 -0.003468354 0.000018077 -0.003243072 -0.011258387 0.000667294 -0.001103586 -0.004632859 0.000069511 0.001978638 0.008652624 -0.011485924 -0.012350977 0.000056601 -0.000751643 -0.000204265 0.000029410 0.001238005 -0.001298042 0.001515312 0.000227398 -0.000074273 -0.001243931 -0.000338180 0.000050728 -0.001679837 0.000250734 -0.000355415 0.001809678 -0.000672520 -0.000550212 0.001545106 -0.000057273 0.000304455 0.001582302 -0.000057831 -0.000041045 0.000555834 0.000628476 0.000871727 0.000397522 0.000009545 0.001196244 -0.001296748 0.000059005 -0.001001613 -0.001490836 0.000132284 0.000697965 0.000515120 -0.000296051 -0.000255436 0.023398462 0.005605257 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.45158010841 -1455.45182231046 -0.000242202057 -1455.45182311586 -0.000000805393 -1455.45182573945 -0.000002623598 -1455.45182589078 -0.000000151328 -1455.45182591930 -0.000000028522 -1455.45182592070 -0.000000001395 -1455.45182592098 -0.000000000286 -1455.45182592087 0.000000000111 -1455.45182592086 0.000000000016 -1455.45182592099 -0.000000000132 -1455.45182592 11 1.450329652913e+03 -7.393050083508e+03 2.497865118799e+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) PT245708.200S Sun Jul 11 04:51:53 2021 -2.88524351e+00 -4.61022429e-01 -1.86490605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1455.4518259 3.531E-9 3.473E-6 8.2384843,-5.7229688,-2.5155154,-2.4371813,-3.482312,-8.1560595 C01 [X(C17H13Cl1F1N3O1)] -2.2793202 1.1800963 1.4085534 0.000004571 -0.000002193 0.000001355 -0.000000981 -0.000000750 -0.000009221 -0.000002225 0.000001788 0.000001791 0.000000975 -0.000002695 0.000001817 -0.000003730 0.000002043 -0.000005359 -0.000005093 0.000001932 -0.000001258 0.000001744 -0.000001242 0.000000376 0.000000853 0.000000721 0.000001047 -0.000000476 0.000001282 -0.000002093 -0.000001966 -0.000000735 -0.000002031 0.000001113 -0.000000501 0.000003583 0.000002249 -0.000001103 -0.000003753 -0.000002422 0.000000453 -0.000004146 0.000004319 -0.000001299 0.000004910 0.000000641 0.000000223 0.000005701 0.000000405 -0.000001268 -0.000005861 -0.000001497 0.000000132 -0.000005729 -0.000003957 0.000002072 -0.000000223 0.000004669 -0.000001716 0.000006091 0.000000811 0.000000184 0.000007576 0.000002130 -0.000000583 -0.000007661 0.000002401 -0.000000636 0.000008062 -0.000004643 0.000002988 -0.000003883 0.000000701 -0.000000032 0.000001390 -0.000000189 -0.000000040 0.000001227 0.000000409 -0.000000176 0.000000053 0.000003028 -0.000001551 -0.000003111 -0.000003069 0.000001293 -0.000002640 -0.000001943 0.000001359 0.000005329 0.000003180 -0.000002098 -0.000007163 -0.000002968 0.000000844 -0.000006709 -0.000004168 0.000002328 0.000001115 0.000005774 -0.000002359 0.000006385 0.000000051 0.000000804 0.000008775 0.000003807 -0.000001125 0.000009615 -0.000004505 0.000001656 -0.000005357 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 CONF19 water 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 CONF19 water 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/water/CONF19/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 1.7693 1.3661 1.4442 1.4382 1.3617 1.4589 1.3436 1.3216 1.3275 1.3621 1.4817 1.5191 1.4987 1.4907 1.0878 1.0881 1.0888 1.3988 1.3952 1.3974 1.3972 1.3919 1.0839 1.3948 1.0826 1.3898 1.3929 1.083 1.386 1.0828 1.3835 1.0829 1.0783 1.3943 1.0826 1.3941 1.0835 1.0836 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 122.4233 109.5719 127.6556 102.5737 102.6373 114.0021 115.772 119.35 119.4336 116.2364 117.6783 113.6675 123.5644 115.5966 115.0535 111.0994 107.8279 108.1221 110.543 110.3226 108.8382 119.482 120.831 119.6816 120.4605 121.5445 117.9932 120.5436 120.0414 119.4149 120.5059 119.8144 119.6796 119.1723 118.7747 122.0475 120.8236 118.676 120.5003 118.1227 121.6802 120.197 118.1646 121.6406 120.1947 110.3496 122.7596 126.8864 118.9673 120.132 120.8996 120.038 119.7811 120.1809 118.449 118.5699 122.9811 120.1296 119.4064 120.4638 114.8605 121.7286 123.4099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -174.4802 -0.7882 92.8697 -145.8522 -28.3268 -79.6166 41.6615 159.1869 0.8751 -179.8411 174.1477 -6.5686 0.4694 -179.1814 -0.5429 -179.7898 0.0296 179.6738 2.8572 154.6629 -151.2521 0.5535 74.7673 -44.9052 -165.3364 141.2571 21.5847 -98.8465 -63.8285 176.499 56.0678 158.4081 -22.4338 91.1628 -89.6791 -63.7295 115.4286 163.4408 -17.0594 93.5916 -86.9086 -58.3514 121.1484 179.248 -0.8471 0.0801 179.9849 -179.0377 0.8166 0.1188 179.973 -1.6349 179.2378 178.8479 -0.2794 -179.1999 0.9256 0.3118 -179.5627 -0.2219 179.7104 179.8727 -0.1951 -0.1662 179.771 179.9793 -0.0835 -179.064 0.5696 0.0666 179.7003 -0.1359 179.8903 179.7363 -0.2374 -179.867 0.1751 0.1997 -179.7582 -179.9401 0.0177 0.1218 -179.9204 0.1192 179.959 -179.5115 0.3283 -0.0851 -179.9232 179.8885 0.0504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00241 0.00304 0.00448 0.00719 0.01540 0.01587 0.01711 0.01740 0.01752 0.01765 0.01978 0.02055 0.02202 0.02353 0.02363 0.02388 0.02480 0.02580 0.02719 0.02731 0.02818 0.03002 0.03013 0.03086 0.03274 0.03687 0.04104 0.04154 0.05112 0.05790 0.07269 0.08269 0.09277 0.10376 0.10738 0.10782 0.10846 0.11137 0.11474 0.11765 0.11960 0.12099 0.12194 0.12198 0.12497 0.12828 0.14103 0.15081 0.17242 0.17405 0.17957 0.18788 0.19252 0.19268 0.19387 0.19645 0.21178 0.21451 0.21683 0.22367 0.22500 0.23468 0.24639 0.25167 0.27377 0.28337 0.29896 0.30695 0.30913 0.31929 0.33271 0.34313 0.34780 0.35092 0.35253 0.35769 0.35804 0.35872 0.36083 0.36125 0.36176 0.36322 0.36477 0.36695 0.37193 0.37388 0.37569 0.39690 0.41149 0.41575 0.41802 0.42526 0.43312 0.46209 0.46816 0.46859 0.47090 0.48587 0.50349 0.51251 0.54654 Angle between quadratic step and forces= 77.43 degrees. 1 2 0.00018938 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.34345 2.58149 2.72923 2.71782 2.57329 2.75685 2.53900 2.49756 2.50869 2.57400 2.79992 2.87070 2.83220 2.81696 2.05564 2.05627 2.05748 2.64343 2.63658 2.64075 2.64040 2.63040 2.04825 2.63587 2.04576 2.62629 2.63227 2.04652 2.61907 2.04622 2.61444 2.04637 2.03766 2.63475 2.04590 2.63451 2.04758 2.04770 2.03858 2.13669 1.91239 2.22801 1.79025 1.79136 1.98971 2.02060 2.08305 2.08451 2.02871 2.05387 1.98387 2.15661 2.01754 2.00806 1.93905 1.88195 1.88709 1.92934 1.92549 1.89959 2.08535 2.10890 2.08884 2.10243 2.12135 2.05937 2.10388 2.09512 2.08418 2.10322 2.09116 2.08880 2.07995 2.07301 2.13013 2.10877 2.07129 2.10313 2.06163 2.12372 2.09783 2.06236 2.12303 2.09779 1.92596 2.14256 2.21458 2.07637 2.09670 2.11010 2.09506 2.09057 2.09755 2.06733 2.06943 2.14643 2.09666 2.08403 2.10249 2.00469 2.12457 2.15391 -3.04525 -0.01376 1.62088 -2.54560 -0.49440 -1.38957 0.72713 2.77833 0.01527 -3.13882 3.03945 -0.11464 0.00819 -3.12731 -0.00947 -3.13792 0.00052 3.13590 0.04987 2.69938 -2.63985 0.00966 1.30494 -0.78374 -2.88566 2.46540 0.37672 -1.72520 -1.11402 3.08049 0.97857 2.76474 -0.39154 1.59109 -1.56520 -1.11229 2.01461 2.85258 -0.29774 1.63348 -1.51684 -1.01842 2.11444 3.12847 -0.01479 0.00140 3.14133 -3.12480 0.01425 0.00207 3.14112 -0.02854 3.12829 3.12148 -0.00488 -3.12763 0.01616 0.00544 -3.13396 -0.00387 3.13654 3.13937 -0.00340 -0.00290 3.13760 3.14123 -0.00146 -3.12526 0.00994 0.00116 3.13636 -0.00237 3.13968 3.13699 -0.00414 -3.13927 0.00306 0.00348 -3.13737 -3.14055 0.00031 0.00213 -3.14020 0.00208 3.14088 -3.13307 0.00573 -0.00149 -3.14025 3.13965 0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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3.34344 2.58148 2.72923 2.71781 2.57328 2.75685 2.53900 2.49756 2.50869 2.57400 2.79991 2.87069 2.83219 2.81697 2.05564 2.05627 2.05748 2.64343 2.63658 2.64075 2.64040 2.63040 2.04825 2.63587 2.04576 2.62629 2.63227 2.04652 2.61907 2.04622 2.61444 2.04637 2.03766 2.63475 2.04590 2.63452 2.04758 2.04770 2.03858 2.13671 1.91239 2.22799 1.79025 1.79136 1.98972 2.02060 2.08305 2.08454 2.02869 2.05387 1.98388 2.15660 2.01755 2.00806 1.93905 1.88195 1.88710 1.92934 1.92548 1.89959 2.08536 2.10889 2.08884 2.10243 2.12135 2.05937 2.10388 2.09512 2.08419 2.10322 2.09116 2.08880 2.07995 2.07301 2.13013 2.10877 2.07129 2.10312 2.06163 2.12372 2.09783 2.06236 2.12303 2.09779 1.92596 2.14256 2.21458 2.07637 2.09670 2.11009 2.09506 2.09057 2.09755 2.06733 2.06944 2.14642 2.09666 2.08403 2.10249 2.00469 2.12456 2.15391 -3.04521 -0.01376 1.62092 -2.54556 -0.49435 -1.38948 0.72722 2.77843 0.01528 -3.13881 3.03941 -0.11468 0.00820 -3.12730 -0.00948 -3.13794 0.00052 3.13590 0.04985 2.69936 -2.63987 0.00964 1.30511 -0.78357 -2.88549 2.46558 0.37690 -1.72502 -1.11383 3.08068 0.97876 2.76459 -0.39174 1.59093 -1.56540 -1.11245 2.01440 2.85260 -0.29773 1.63350 -1.51683 -1.01841 2.11445 3.12843 -0.01482 0.00140 3.14134 -3.12476 0.01429 0.00207 3.14111 -0.02853 3.12829 3.12149 -0.00487 -3.12763 0.01615 0.00544 -3.13397 -0.00387 3.13654 3.13936 -0.00341 -0.00290 3.13760 3.14124 -0.00145 -3.12526 0.00994 0.00116 3.13636 -0.00237 3.13968 3.13699 -0.00414 -3.13927 0.00305 0.00348 -3.13738 -3.14055 0.00031 0.00213 -3.14020 0.00208 3.14088 -3.13307 0.00573 -0.00148 -3.14025 3.13965 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000822 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.569625e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7693 1.3661 1.4442 1.4382 1.3617 1.4589 1.3436 1.3216 1.3275 1.3621 1.4817 1.5191 1.4987 1.4907 1.0878 1.0881 1.0888 1.3988 1.3952 1.3974 1.3972 1.3919 1.0839 1.3948 1.0826 1.3898 1.3929 1.083 1.386 1.0828 1.3835 1.0829 1.0783 1.3943 1.0826 1.3941 1.0835 1.0836 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 122.4233 109.5719 127.6556 102.5737 102.6373 114.0021 115.772 119.35 119.4336 116.2364 117.6783 113.6675 123.5644 115.5966 115.0535 111.0994 107.8279 108.1221 110.543 110.3226 108.8382 119.482 120.831 119.6816 120.4605 121.5445 117.9932 120.5436 120.0414 119.4149 120.5059 119.8144 119.6796 119.1723 118.7747 122.0475 120.8236 118.676 120.5003 118.1227 121.6802 120.197 118.1646 121.6406 120.1947 110.3496 122.7596 126.8864 118.9673 120.132 120.8996 120.038 119.7811 120.1809 118.449 118.5699 122.9811 120.1296 119.4064 120.4638 114.8605 121.7286 123.4099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -174.4802 -0.7882 92.8697 -145.8522 -28.3268 -79.6166 41.6615 159.1869 0.8751 -179.8411 174.1477 -6.5686 0.4694 -179.1814 -0.5429 -179.7898 0.0296 179.6738 2.8572 154.6629 -151.2521 0.5535 74.7673 -44.9052 -165.3364 141.2571 21.5847 -98.8465 -63.8285 176.499 56.0678 158.4081 -22.4338 91.1628 -89.6791 -63.7295 115.4286 163.4408 -17.0594 93.5916 -86.9086 -58.3514 121.1484 179.248 -0.8471 0.0801 179.9849 -179.0377 0.8166 0.1188 179.973 -1.6349 179.2378 178.8479 -0.2794 -179.1999 0.9256 0.3118 -179.5627 -0.2219 179.7104 179.8727 -0.1951 -0.1662 179.771 179.9793 -0.0835 -179.064 0.5696 0.0666 179.7003 -0.1359 179.8903 179.7363 -0.2374 -179.867 0.1751 0.1997 -179.7582 -179.9401 0.0177 0.1218 -179.9204 0.1192 179.959 -179.5115 0.3283 -0.0851 -179.9232 179.8885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1989.4350608189 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 -0.0395933470 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.348569 0.000000 4.428356 6.396369 0.000000 5.590176 6.440848 3.094462 0.000000 6.307235 5.878628 4.166388 1.361728 0.000000 7.727530 7.299769 4.429277 2.192739 2.261802 0.000000 3.716174 5.620794 1.444245 2.455920 3.313274 4.300977 0.000000 3.026969 6.489667 1.438206 3.733364 4.746603 5.497420 1.481652 0.000000 4.150391 6.423023 2.485640 1.458860 2.472418 3.607539 1.519108 2.590251 0.000000 4.284922 4.122238 2.492850 3.061474 3.344388 4.654120 1.498736 2.573709 2.562593 0.000000 2.737413 7.871097 2.506443 4.330644 5.489145 6.139731 2.619088 1.490674 3.052160 3.917305 0.000000 4.066151 3.626283 3.747596 3.781653 3.731822 5.517993 2.503311 3.422079 3.169084 1.398845 4.566166 0.000000 5.515774 3.628495 2.884762 3.674413 3.811119 4.666375 2.517186 3.426070 3.608217 1.395220 4.880968 2.415842 0.000000 1.769275 8.297098 3.772883 5.174857 6.197639 7.166827 3.503053 2.507375 3.756603 4.601385 1.397423 4.866349 5.744680 0.000000 4.027533 8.957579 2.913892 4.640512 5.945560 6.121129 3.468465 2.520656 3.625817 4.899050 1.397242 5.733845 5.691245 2.395410 0.000000 5.165871 2.364495 4.894653 4.830916 4.473460 6.273462 3.788726 4.676210 4.464355 2.423491 5.894798 1.391947 2.797142 6.157377 7.073939 0.000000 6.380854 2.363868 4.267804 4.746316 4.538362 5.531905 3.799751 4.682199 4.789102 2.422400 6.146733 2.795994 1.394843 6.880718 7.042204 2.433626 0.000000 6.580390 7.242097 3.320316 1.343581 2.210271 1.327542 3.253608 4.318830 2.515627 3.951752 4.844249 4.911603 4.216528 5.892958 4.800611 5.897122 5.327272 0.000000 2.725631 9.657019 4.932570 6.125867 7.193459 8.046999 4.767171 3.797497 4.764711 5.946444 2.438300 6.178132 7.097067 1.389774 2.791250 7.472879 8.257357 6.750936 0.000000 4.536270 10.234670 4.300421 5.674443 6.973482 7.120998 4.737352 3.800092 4.656802 6.179152 2.426330 6.885926 7.051810 2.767147 1.392937 8.249633 8.392655 5.809959 2.416381 0.000000 6.198997 1.366064 5.064358 5.203771 4.801011 6.248304 4.254755 5.156385 5.098663 2.756174 6.537834 2.382656 2.383567 7.020039 7.604984 1.385952 1.383502 6.039655 8.384992 8.883902 0.000000 4.022809 10.547522 5.138278 6.339498 7.538095 8.021284 5.270977 4.297256 5.143894 6.622251 2.806752 7.075217 7.661942 2.398396 2.414129 8.423446 8.928624 6.709001 1.394252 1.394125 9.227781 0.000000 7.513097 6.464118 4.780168 2.093954 1.321650 1.362103 4.249718 5.637864 3.500793 4.278281 6.393231 4.846291 4.386915 7.250731 6.644549 5.443328 5.033123 2.099739 8.209517 7.673005 5.499075 8.395868 0.000000 2.966182 6.146841 2.123156 4.612792 5.480767 6.327122 2.184317 1.087798 3.511881 2.707623 2.186035 3.409782 3.393959 2.872375 3.285992 4.480764 4.472274 5.229741 4.195027 4.485739 4.891376 4.849058 6.387745 0.000000 4.159044 7.467505 2.658353 2.069856 3.275081 3.961288 2.156806 2.675974 1.088129 3.485892 2.604361 4.134696 4.491579 3.337819 2.859796 5.476803 5.754200 2.717521 4.120391 3.733558 6.127598 4.281952 4.132084 3.729999 0.000000 3.873409 6.292907 3.400493 2.074076 2.585909 4.241880 2.154522 3.162035 1.088770 2.805330 3.519101 2.895714 4.033797 3.840444 4.291499 4.154190 5.020487 3.334001 4.803635 5.170348 5.032224 5.390814 3.821219 3.940323 1.770461 0.000000 3.372439 4.503267 4.079887 3.914410 3.942979 5.882154 2.704057 3.459582 3.042601 2.156310 4.301837 1.083888 3.399067 4.327488 5.533608 2.143428 3.879881 5.165999 5.545767 6.535930 3.367117 6.541070 5.194007 3.549197 3.886199 2.464571 0.000000 6.003744 4.506705 2.541075 3.725715 4.073326 4.377493 2.723902 3.464175 3.811430 2.149544 4.875499 3.396893 1.082571 5.938927 5.452575 3.879710 2.147770 3.922756 7.239637 6.840943 3.367959 7.623947 4.406794 3.520217 4.533295 4.480136 4.293694 0.000000 4.876448 8.900305 2.548281 4.409412 5.751039 5.566724 3.465253 2.715784 3.683002 4.867722 2.139470 5.908228 5.432260 3.374833 1.082974 7.200556 6.815376 4.292990 3.874190 2.155081 7.553111 3.398764 6.262137 3.508299 2.984947 4.552254 5.887050 5.003853 0.000000 5.446793 2.594933 5.859816 5.613323 5.144472 7.105702 4.668196 5.490468 5.195732 3.414332 6.588783 2.166360 3.879713 6.654841 7.832240 1.082813 3.405476 6.761507 7.906157 8.927152 2.145461 8.959639 6.161159 5.264163 6.183554 4.694791 2.493053 4.962275 8.058386 0.000000 7.374460 2.594866 4.921996 5.482027 5.240046 5.918943 4.683475 5.500158 5.680437 3.412708 6.982844 3.878649 2.168640 7.803945 7.781902 3.405924 1.082894 5.867054 9.178403 9.158972 2.143299 9.783358 5.508921 5.253176 6.610737 6.001119 4.962507 2.499023 7.445308 4.284237 0.000000 6.580221 7.945982 3.079797 2.129744 3.236527 2.154876 3.414326 4.144463 2.831632 4.384802 4.475289 5.475029 4.643230 5.633746 4.155010 6.559251 5.877908 1.078286 6.386126 5.112663 6.694837 6.155270 3.157263 5.100436 2.669716 3.800742 5.693866 4.175706 3.505070 7.464503 6.385076 0.000000 2.851929 10.110694 5.881241 6.913170 7.881962 8.910152 5.563885 4.655145 5.521858 6.618539 3.413524 6.650757 7.833748 2.148073 3.873805 7.878106 8.909558 7.641696 1.082643 3.402892 8.894035 2.160183 8.968195 4.934559 4.950301 5.380016 5.901526 8.078236 4.956702 8.179602 9.869373 7.349881 0.000000 5.619781 11.086707 4.929138 6.200814 7.533390 7.386638 5.528406 4.667015 5.365841 6.997989 3.404089 7.800266 7.771407 3.850670 2.147930 9.164404 9.142656 6.123477 3.398999 1.083532 9.728576 2.153244 8.090308 5.377549 4.379804 5.964083 7.500452 7.444848 2.480782 9.883756 9.848173 5.298312 4.301230 0.000000 4.870728 11.596156 6.196568 7.258818 8.446809 8.881023 6.330606 5.380801 6.106971 7.685640 3.890337 8.095024 8.740032 3.379632 3.398921 9.440329 10.006044 7.587386 2.145164 2.156284 10.282024 1.083595 9.282098 5.912366 5.197733 6.301228 7.506486 8.695680 4.299121 9.933938 10.865402 7.002069 2.482325 2.488228 0.000000 8.390354 6.525407 5.766154 3.134173 2.100023 2.153423 5.188750 6.615909 4.489865 5.003751 7.427057 5.419893 4.980335 8.243947 7.718520 5.789546 5.373832 3.141466 9.217144 8.745128 5.744915 9.442462 1.078768 7.303620 5.168597 4.677222 5.811341 5.062469 7.334342 6.416706 5.740287 4.170577 9.939071 9.160452 10.320760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3390323 0.1710324 0.1290270 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= 1.11D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.60D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45182592111 -1455.45182592 1 1.450329653176e+03 -7.393050085195e+03 2.497865120223e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.81D+02 6.58D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 4.42D+01 9.17D-01. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 3.38D-01 6.58D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 1.94D-03 3.35D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 5.11D-06 1.65D-04. 107 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 1.02D-08 6.07D-06. 50 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 1.67D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 2.56D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 700 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.669 -26.502 313.306 8.085 62.143 281.068 397.141 -30.892 339.364 11.228 77.627 311.844 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118267.100S Sun Jul 11 06:55:16 2021 -2.88524349e+00 -4.61022611e-01 -1.86490599e-01 3.81668718e+02 -2.65019146e+01 3.13305843e+02 8.08467727e+00 6.21430605e+01 2.81068182e+02 -0.0014 -0.0007 -0.0004 4.8490 5.8432 9.3735 16.0515 22.7643 39.4630 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 15.3863 22.7548 39.2941 45.9789 50.1636 52.7014 73.4785 103.2480 148.2581 169.7287 183.4142 208.3347 246.4077 266.3401 304.8586 345.9382 376.6235 404.4031 424.1783 426.6057 431.0318 458.2902 468.3186 502.5692 514.9785 560.5332 589.7782 629.6146 643.7968 649.9346 678.6592 688.5715 701.8148 736.1991 737.2952 759.9682 770.4959 816.5398 830.5191 834.6559 857.4595 862.9027 882.1019 887.7288 906.5028 908.9811 950.0581 971.9294 973.1619 974.1374 987.9438 1008.0011 1019.0203 1029.6864 1041.6262 1045.0196 1066.3733 1120.8219 1124.9278 1136.5776 1147.1171 1171.3445 1181.2245 1183.6187 1209.5388 1223.0481 1233.1515 1276.3730 1283.7863 1300.3633 1309.9659 1319.8254 1325.7576 1332.4919 1339.0548 1385.3946 1399.5680 1427.5834 1447.2179 1463.5300 1464.3531 1480.7480 1502.4529 1531.5493 1536.0819 1604.8352 1632.0292 1635.1126 1639.5333 3104.5643 3122.6829 3159.7531 3180.1889 3183.1352 3191.5964 3195.4776 3201.2990 3205.0449 3206.4589 3208.0584 3262.3966 3273.0869 7.1334 9.1003 5.1605 5.3403 5.2818 6.9417 7.9058 6.1529 4.9947 7.3706 7.4992 6.7779 6.4561 6.9775 7.8024 6.5238 5.0310 4.2002 4.3559 3.3853 3.8303 4.5745 4.7810 4.5054 3.2862 3.8196 4.1541 5.8124 7.1387 4.3415 3.9912 3.8876 6.1537 4.3251 4.5942 1.6441 2.3727 5.8659 1.2542 2.8408 2.4615 3.0756 1.4679 1.4855 1.4346 7.0344 3.6307 2.0388 1.4122 2.1875 1.3503 1.3184 4.1287 2.9470 3.3695 4.2899 2.1808 1.3265 1.9921 1.6066 1.5851 1.4106 1.0957 2.1132 2.4183 2.4875 1.7924 2.7346 2.0237 2.5430 2.5243 1.3219 3.0768 6.3161 2.7425 2.3359 1.4169 3.0626 2.7215 1.8172 1.6814 2.0733 2.7078 2.6531 3.4252 5.8014 6.5306 7.2584 5.9824 1.0597 1.0882 1.1083 1.0875 1.0903 1.0909 1.0893 1.0940 1.0952 1.0973 1.0959 1.0951 1.0987 0.0010 0.0028 0.0047 0.0067 0.0078 0.0114 0.0251 0.0386 0.0647 0.1251 0.1486 0.1733 0.2310 0.2916 0.4272 0.4600 0.4205 0.4047 0.4618 0.3630 0.4193 0.5661 0.6178 0.6705 0.5135 0.7071 0.8513 1.3575 1.7433 1.0805 1.0831 1.0860 1.7858 1.3811 1.4714 0.5595 0.8299 2.3043 0.5097 1.1660 1.0663 1.3493 0.6730 0.6898 0.6946 3.4244 1.9308 1.1347 0.7880 1.2230 0.7765 0.7893 2.5260 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0.000001227 0.000000409 -0.000000175 0.000000053 0.000003028 -0.000001551 -0.000003112 -0.000003068 0.000001293 -0.000002640 -0.000001944 0.000001359 0.000005333 0.000003180 -0.000002099 -0.000007162 -0.000002968 0.000000844 -0.000006710 -0.000004166 0.000002325 0.000001115 0.000005773 -0.000002359 0.000006386 0.000000050 0.000000804 0.000008776 0.000003804 -0.000001125 0.000009617 -0.000004503 0.000001655 -0.000005359 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 11-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 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/water/CONF19 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction epoxiconazole_RS CONF19 water 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 1989.4350608189 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 -0.0395933470 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.348569 0.000000 4.428356 6.396369 0.000000 5.590176 6.440848 3.094462 0.000000 6.307235 5.878628 4.166388 1.361728 0.000000 7.727530 7.299769 4.429277 2.192739 2.261802 0.000000 3.716174 5.620794 1.444245 2.455920 3.313274 4.300977 0.000000 3.026969 6.489667 1.438206 3.733364 4.746603 5.497420 1.481652 0.000000 4.150391 6.423023 2.485640 1.458860 2.472418 3.607539 1.519108 2.590251 0.000000 4.284922 4.122238 2.492850 3.061474 3.344388 4.654120 1.498736 2.573709 2.562593 0.000000 2.737413 7.871097 2.506443 4.330644 5.489145 6.139731 2.619088 1.490674 3.052160 3.917305 0.000000 4.066151 3.626283 3.747596 3.781653 3.731822 5.517993 2.503311 3.422079 3.169084 1.398845 4.566166 0.000000 5.515774 3.628495 2.884762 3.674413 3.811119 4.666375 2.517186 3.426070 3.608217 1.395220 4.880968 2.415842 0.000000 1.769275 8.297098 3.772883 5.174857 6.197639 7.166827 3.503053 2.507375 3.756603 4.601385 1.397423 4.866349 5.744680 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6.248304 4.254755 5.156385 5.098663 2.756174 6.537834 2.382656 2.383567 7.020039 7.604984 1.385952 1.383502 6.039655 8.384992 8.883902 0.000000 4.022809 10.547522 5.138278 6.339498 7.538095 8.021284 5.270977 4.297256 5.143894 6.622251 2.806752 7.075217 7.661942 2.398396 2.414129 8.423446 8.928624 6.709001 1.394252 1.394125 9.227781 0.000000 7.513097 6.464118 4.780168 2.093954 1.321650 1.362103 4.249718 5.637864 3.500793 4.278281 6.393231 4.846291 4.386915 7.250731 6.644549 5.443328 5.033123 2.099739 8.209517 7.673005 5.499075 8.395868 0.000000 2.966182 6.146841 2.123156 4.612792 5.480767 6.327122 2.184317 1.087798 3.511881 2.707623 2.186035 3.409782 3.393959 2.872375 3.285992 4.480764 4.472274 5.229741 4.195027 4.485739 4.891376 4.849058 6.387745 0.000000 4.159044 7.467505 2.658353 2.069856 3.275081 3.961288 2.156806 2.675974 1.088129 3.485892 2.604361 4.134696 4.491579 3.337819 2.859796 5.476803 5.754200 2.717521 4.120391 3.733558 6.127598 4.281952 4.132084 3.729999 0.000000 3.873409 6.292907 3.400493 2.074076 2.585909 4.241880 2.154522 3.162035 1.088770 2.805330 3.519101 2.895714 4.033797 3.840444 4.291499 4.154190 5.020487 3.334001 4.803635 5.170348 5.032224 5.390814 3.821219 3.940323 1.770461 0.000000 3.372439 4.503267 4.079887 3.914410 3.942979 5.882154 2.704057 3.459582 3.042601 2.156310 4.301837 1.083888 3.399067 4.327488 5.533608 2.143428 3.879881 5.165999 5.545767 6.535930 3.367117 6.541070 5.194007 3.549197 3.886199 2.464571 0.000000 6.003744 4.506705 2.541075 3.725715 4.073326 4.377493 2.723902 3.464175 3.811430 2.149544 4.875499 3.396893 1.082571 5.938927 5.452575 3.879710 2.147770 3.922756 7.239637 6.840943 3.367959 7.623947 4.406794 3.520217 4.533295 4.480136 4.293694 0.000000 4.876448 8.900305 2.548281 4.409412 5.751039 5.566724 3.465253 2.715784 3.683002 4.867722 2.139470 5.908228 5.432260 3.374833 1.082974 7.200556 6.815376 4.292990 3.874190 2.155081 7.553111 3.398764 6.262137 3.508299 2.984947 4.552254 5.887050 5.003853 0.000000 5.446793 2.594933 5.859816 5.613323 5.144472 7.105702 4.668196 5.490468 5.195732 3.414332 6.588783 2.166360 3.879713 6.654841 7.832240 1.082813 3.405476 6.761507 7.906157 8.927152 2.145461 8.959639 6.161159 5.264163 6.183554 4.694791 2.493053 4.962275 8.058386 0.000000 7.374460 2.594866 4.921996 5.482027 5.240046 5.918943 4.683475 5.500158 5.680437 3.412708 6.982844 3.878649 2.168640 7.803945 7.781902 3.405924 1.082894 5.867054 9.178403 9.158972 2.143299 9.783358 5.508921 5.253176 6.610737 6.001119 4.962507 2.499023 7.445308 4.284237 0.000000 6.580221 7.945982 3.079797 2.129744 3.236527 2.154876 3.414326 4.144463 2.831632 4.384802 4.475289 5.475029 4.643230 5.633746 4.155010 6.559251 5.877908 1.078286 6.386126 5.112663 6.694837 6.155270 3.157263 5.100436 2.669716 3.800742 5.693866 4.175706 3.505070 7.464503 6.385076 0.000000 2.851929 10.110694 5.881241 6.913170 7.881962 8.910152 5.563885 4.655145 5.521858 6.618539 3.413524 6.650757 7.833748 2.148073 3.873805 7.878106 8.909558 7.641696 1.082643 3.402892 8.894035 2.160183 8.968195 4.934559 4.950301 5.380016 5.901526 8.078236 4.956702 8.179602 9.869373 7.349881 0.000000 5.619781 11.086707 4.929138 6.200814 7.533390 7.386638 5.528406 4.667015 5.365841 6.997989 3.404089 7.800266 7.771407 3.850670 2.147930 9.164404 9.142656 6.123477 3.398999 1.083532 9.728576 2.153244 8.090308 5.377549 4.379804 5.964083 7.500452 7.444848 2.480782 9.883756 9.848173 5.298312 4.301230 0.000000 4.870728 11.596156 6.196568 7.258818 8.446809 8.881023 6.330606 5.380801 6.106971 7.685640 3.890337 8.095024 8.740032 3.379632 3.398921 9.440329 10.006044 7.587386 2.145164 2.156284 10.282024 1.083595 9.282098 5.912366 5.197733 6.301228 7.506486 8.695680 4.299121 9.933938 10.865402 7.002069 2.482325 2.488228 0.000000 8.390354 6.525407 5.766154 3.134173 2.100023 2.153423 5.188750 6.615909 4.489865 5.003751 7.427057 5.419893 4.980335 8.243947 7.718520 5.789546 5.373832 3.141466 9.217144 8.745128 5.744915 9.442462 1.078768 7.303620 5.168597 4.677222 5.811341 5.062469 7.334342 6.416706 5.740287 4.170577 9.939071 9.160452 10.320760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3390323 0.1710324 0.1290270 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= 1.11D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.60D-07 NBFU= 590 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= 607 607 607 607 607 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45182592093 -1455.45182592 1 1.450329652382e+03 -7.393050083148e+03 2.497865118970e+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. PT1118.300S Sun Jul 11 06:56:31 2021 GINC-COPERNICIO PAULAPLA 11-Jul-2021 0 Wavefunction epoxiconazole_RS CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4518259 RMSD=5.736e-09 Dipole=-2.2793204,1.1800962,1.4085532 Quadrupole=8.2384851,-5.7229703,-2.5155148,-2.4371822,-3.4823128,-8.1560581 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -0.7966473839 1.3760127649 3.0532251811 0 5.6183435774 -0.4265284023 -0.0451944721 0 -0.473022614 1.0253602801 -1.3493480315 0 -0.4740151287 -2.0690785783 -1.3373697468 0 0.4916805871 -3.0271225811 -1.2750329392 0 -0.3898478565 -2.9227400585 -3.3553597353 0 0.0321321086 0.1193921449 -0.3444179759 0 -0.6080899435 1.4013962954 0.0322415514 0 -0.7588156291 -1.1718520556 -0.222854393 0 1.5237119934 -0.0080321231 -0.272569609 0 -1.9864247283 1.5013782 0.591083683 0 2.1190529341 -0.4725543475 0.9049519104 0 2.3225882836 0.3140378335 -1.3701607497 0 -2.1908968479 1.5184736673 1.973360472 0 -3.1069616472 1.5908465419 -0.2387824653 0 3.5011144996 -0.6142587611 0.9906321423 0 3.708722171 0.1739118405 -1.3024486415 0 -0.9757884288 -2.0161497046 -2.5826137937 0 -3.4598206402 1.626303655 2.5298472421 0 -4.3869580106 1.7003230126 0.2996380494 0 4.261506557 -0.2873426344 -0.1210297163 0 -4.5631323381 1.7189247637 1.6824618703 0 0.4974428347 -3.5103048104 -2.5051791199 0 0.0713522792 2.1941816589 0.3374547298 0 -1.827427799 -0.9666979708 -0.2250132663 0 -0.501649364 -1.6872607924 0.7010715925 0 1.5040255163 -0.7242258476 1.761232343 0 1.8640803005 0.6733083382 -2.2826600905 0 -2.9618330504 1.5713918859 -1.3118115735 0 3.9815864998 -0.9677114309 1.8943480348 0 4.3458556181 0.4149539037 -2.144244226 0 -1.7540521801 -1.3270708645 -2.8692766745 0 -3.5828991567 1.6316254775 3.6054580651 0 -5.2439549679 1.7704349021 -0.3596659491 0 -5.5558427996 1.8025971884 2.1087286264 0 1.156619454 -4.3131015826 -2.7962854074 Gaussian 16 11-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 scrf=(smd,Solvent=Water) 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/water/CONF19 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF19 water 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 1989.4350608189 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 -0.0395933470 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.348569 0.000000 4.428356 6.396369 0.000000 5.590176 6.440848 3.094462 0.000000 6.307235 5.878628 4.166388 1.361728 0.000000 7.727530 7.299769 4.429277 2.192739 2.261802 0.000000 3.716174 5.620794 1.444245 2.455920 3.313274 4.300977 0.000000 3.026969 6.489667 1.438206 3.733364 4.746603 5.497420 1.481652 0.000000 4.150391 6.423023 2.485640 1.458860 2.472418 3.607539 1.519108 2.590251 0.000000 4.284922 4.122238 2.492850 3.061474 3.344388 4.654120 1.498736 2.573709 2.562593 0.000000 2.737413 7.871097 2.506443 4.330644 5.489145 6.139731 2.619088 1.490674 3.052160 3.917305 0.000000 4.066151 3.626283 3.747596 3.781653 3.731822 5.517993 2.503311 3.422079 3.169084 1.398845 4.566166 0.000000 5.515774 3.628495 2.884762 3.674413 3.811119 4.666375 2.517186 3.426070 3.608217 1.395220 4.880968 2.415842 0.000000 1.769275 8.297098 3.772883 5.174857 6.197639 7.166827 3.503053 2.507375 3.756603 4.601385 1.397423 4.866349 5.744680 0.000000 4.027533 8.957579 2.913892 4.640512 5.945560 6.121129 3.468465 2.520656 3.625817 4.899050 1.397242 5.733845 5.691245 2.395410 0.000000 5.165871 2.364495 4.894653 4.830916 4.473460 6.273462 3.788726 4.676210 4.464355 2.423491 5.894798 1.391947 2.797142 6.157377 7.073939 0.000000 6.380854 2.363868 4.267804 4.746316 4.538362 5.531905 3.799751 4.682199 4.789102 2.422400 6.146733 2.795994 1.394843 6.880718 7.042204 2.433626 0.000000 6.580390 7.242097 3.320316 1.343581 2.210271 1.327542 3.253608 4.318830 2.515627 3.951752 4.844249 4.911603 4.216528 5.892958 4.800611 5.897122 5.327272 0.000000 2.725631 9.657019 4.932570 6.125867 7.193459 8.046999 4.767171 3.797497 4.764711 5.946444 2.438300 6.178132 7.097067 1.389774 2.791250 7.472879 8.257357 6.750936 0.000000 4.536270 10.234670 4.300421 5.674443 6.973482 7.120998 4.737352 3.800092 4.656802 6.179152 2.426330 6.885926 7.051810 2.767147 1.392937 8.249633 8.392655 5.809959 2.416381 0.000000 6.198997 1.366064 5.064358 5.203771 4.801011 6.248304 4.254755 5.156385 5.098663 2.756174 6.537834 2.382656 2.383567 7.020039 7.604984 1.385952 1.383502 6.039655 8.384992 8.883902 0.000000 4.022809 10.547522 5.138278 6.339498 7.538095 8.021284 5.270977 4.297256 5.143894 6.622251 2.806752 7.075217 7.661942 2.398396 2.414129 8.423446 8.928624 6.709001 1.394252 1.394125 9.227781 0.000000 7.513097 6.464118 4.780168 2.093954 1.321650 1.362103 4.249718 5.637864 3.500793 4.278281 6.393231 4.846291 4.386915 7.250731 6.644549 5.443328 5.033123 2.099739 8.209517 7.673005 5.499075 8.395868 0.000000 2.966182 6.146841 2.123156 4.612792 5.480767 6.327122 2.184317 1.087798 3.511881 2.707623 2.186035 3.409782 3.393959 2.872375 3.285992 4.480764 4.472274 5.229741 4.195027 4.485739 4.891376 4.849058 6.387745 0.000000 4.159044 7.467505 2.658353 2.069856 3.275081 3.961288 2.156806 2.675974 1.088129 3.485892 2.604361 4.134696 4.491579 3.337819 2.859796 5.476803 5.754200 2.717521 4.120391 3.733558 6.127598 4.281952 4.132084 3.729999 0.000000 3.873409 6.292907 3.400493 2.074076 2.585909 4.241880 2.154522 3.162035 1.088770 2.805330 3.519101 2.895714 4.033797 3.840444 4.291499 4.154190 5.020487 3.334001 4.803635 5.170348 5.032224 5.390814 3.821219 3.940323 1.770461 0.000000 3.372439 4.503267 4.079887 3.914410 3.942979 5.882154 2.704057 3.459582 3.042601 2.156310 4.301837 1.083888 3.399067 4.327488 5.533608 2.143428 3.879881 5.165999 5.545767 6.535930 3.367117 6.541070 5.194007 3.549197 3.886199 2.464571 0.000000 6.003744 4.506705 2.541075 3.725715 4.073326 4.377493 2.723902 3.464175 3.811430 2.149544 4.875499 3.396893 1.082571 5.938927 5.452575 3.879710 2.147770 3.922756 7.239637 6.840943 3.367959 7.623947 4.406794 3.520217 4.533295 4.480136 4.293694 0.000000 4.876448 8.900305 2.548281 4.409412 5.751039 5.566724 3.465253 2.715784 3.683002 4.867722 2.139470 5.908228 5.432260 3.374833 1.082974 7.200556 6.815376 4.292990 3.874190 2.155081 7.553111 3.398764 6.262137 3.508299 2.984947 4.552254 5.887050 5.003853 0.000000 5.446793 2.594933 5.859816 5.613323 5.144472 7.105702 4.668196 5.490468 5.195732 3.414332 6.588783 2.166360 3.879713 6.654841 7.832240 1.082813 3.405476 6.761507 7.906157 8.927152 2.145461 8.959639 6.161159 5.264163 6.183554 4.694791 2.493053 4.962275 8.058386 0.000000 7.374460 2.594866 4.921996 5.482027 5.240046 5.918943 4.683475 5.500158 5.680437 3.412708 6.982844 3.878649 2.168640 7.803945 7.781902 3.405924 1.082894 5.867054 9.178403 9.158972 2.143299 9.783358 5.508921 5.253176 6.610737 6.001119 4.962507 2.499023 7.445308 4.284237 0.000000 6.580221 7.945982 3.079797 2.129744 3.236527 2.154876 3.414326 4.144463 2.831632 4.384802 4.475289 5.475029 4.643230 5.633746 4.155010 6.559251 5.877908 1.078286 6.386126 5.112663 6.694837 6.155270 3.157263 5.100436 2.669716 3.800742 5.693866 4.175706 3.505070 7.464503 6.385076 0.000000 2.851929 10.110694 5.881241 6.913170 7.881962 8.910152 5.563885 4.655145 5.521858 6.618539 3.413524 6.650757 7.833748 2.148073 3.873805 7.878106 8.909558 7.641696 1.082643 3.402892 8.894035 2.160183 8.968195 4.934559 4.950301 5.380016 5.901526 8.078236 4.956702 8.179602 9.869373 7.349881 0.000000 5.619781 11.086707 4.929138 6.200814 7.533390 7.386638 5.528406 4.667015 5.365841 6.997989 3.404089 7.800266 7.771407 3.850670 2.147930 9.164404 9.142656 6.123477 3.398999 1.083532 9.728576 2.153244 8.090308 5.377549 4.379804 5.964083 7.500452 7.444848 2.480782 9.883756 9.848173 5.298312 4.301230 0.000000 4.870728 11.596156 6.196568 7.258818 8.446809 8.881023 6.330606 5.380801 6.106971 7.685640 3.890337 8.095024 8.740032 3.379632 3.398921 9.440329 10.006044 7.587386 2.145164 2.156284 10.282024 1.083595 9.282098 5.912366 5.197733 6.301228 7.506486 8.695680 4.299121 9.933938 10.865402 7.002069 2.482325 2.488228 0.000000 8.390354 6.525407 5.766154 3.134173 2.100023 2.153423 5.188750 6.615909 4.489865 5.003751 7.427057 5.419893 4.980335 8.243947 7.718520 5.789546 5.373832 3.141466 9.217144 8.745128 5.744915 9.442462 1.078768 7.303620 5.168597 4.677222 5.811341 5.062469 7.334342 6.416706 5.740287 4.170577 9.939071 9.160452 10.320760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3390323 0.1710324 0.1290270 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= 1.11D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.60D-07 NBFU= 590 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= 607 607 607 607 607 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45182592093 -1455.45182592093 -0.000000000003 -1455.45182592 2 1.450329652980e+03 -7.393050085472e+03 2.497865120697e+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 5.0965 243.27 0.0031 0.000 83 86 -0.22606 83 87 0.19367 83 88 -0.12095 84 86 0.38417 84 87 0.11398 84 88 -0.13534 85 87 0.38059 85 88 -0.20915 -1455.26453172 2 Singlet-A 5.1752 239.57 0.0107 0.000 82 86 -0.20150 82 89 0.27980 84 87 -0.11334 84 88 -0.11256 85 87 0.30456 85 88 0.47602 3 Singlet-A 5.3308 232.58 0.2230 0.000 85 86 0.68616 4 Singlet-A 5.6446 219.65 0.0379 0.000 83 87 -0.18916 83 88 0.12618 84 86 -0.26869 84 87 -0.24946 84 88 0.14432 85 87 0.40838 85 88 -0.32945 5 Singlet-A 5.6773 218.39 0.0223 0.000 83 86 -0.16243 83 88 -0.10032 84 86 -0.15965 84 88 -0.23459 85 87 -0.14697 85 88 -0.17337 85 89 0.53247 6 Singlet-A 5.7371 216.11 0.0223 0.000 83 86 -0.23706 83 88 0.15877 84 86 -0.28170 84 87 0.48852 84 88 0.16036 85 87 0.15032 85 88 0.12383 85 89 0.12573 7 Singlet-A 5.7581 215.32 0.0739 0.000 83 86 0.19876 84 86 0.23986 84 88 0.45829 85 89 0.33180 85 90 -0.14160 8 Singlet-A 5.8682 211.28 0.0461 0.000 84 89 0.12703 85 89 0.10325 85 90 0.63297 9 Singlet-A 5.9504 208.36 0.0083 0.000 82 86 -0.13411 83 87 -0.15202 83 88 -0.15353 84 87 0.13103 84 88 0.14237 84 89 -0.30451 84 91 0.26902 84 92 0.11413 85 90 0.13111 85 91 0.35872 85 92 0.10617 10 Singlet-A 5.9696 207.69 0.0156 0.000 82 86 0.24107 83 87 0.28913 83 88 0.21548 84 87 -0.13650 84 88 -0.11583 84 89 0.15896 84 91 0.25430 85 88 0.11954 85 91 0.33037 PT53724.500S Sun Jul 11 07:52:43 2021 GINC-COPERNICIO PAULAPLA 11-Jul-2021 0 Electronic spectrum epoxiconazole_RS CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4518259 RMSD=2.544e-09 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -0.7966473839 1.3760127649 3.0532251811 0 5.6183435774 -0.4265284023 -0.0451944721 0 -0.473022614 1.0253602801 -1.3493480315 0 -0.4740151287 -2.0690785783 -1.3373697468 0 0.4916805871 -3.0271225811 -1.2750329392 0 -0.3898478565 -2.9227400585 -3.3553597353 0 0.0321321086 0.1193921449 -0.3444179759 0 -0.6080899435 1.4013962954 0.0322415514 0 -0.7588156291 -1.1718520556 -0.222854393 0 1.5237119934 -0.0080321231 -0.272569609 0 -1.9864247283 1.5013782 0.591083683 0 2.1190529341 -0.4725543475 0.9049519104 0 2.3225882836 0.3140378335 -1.3701607497 0 -2.1908968479 1.5184736673 1.973360472 0 -3.1069616472 1.5908465419 -0.2387824653 0 3.5011144996 -0.6142587611 0.9906321423 0 3.708722171 0.1739118405 -1.3024486415 0 -0.9757884288 -2.0161497046 -2.5826137937 0 -3.4598206402 1.626303655 2.5298472421 0 -4.3869580106 1.7003230126 0.2996380494 0 4.261506557 -0.2873426344 -0.1210297163 0 -4.5631323381 1.7189247637 1.6824618703 0 0.4974428347 -3.5103048104 -2.5051791199 0 0.0713522792 2.1941816589 0.3374547298 0 -1.827427799 -0.9666979708 -0.2250132663 0 -0.501649364 -1.6872607924 0.7010715925 0 1.5040255163 -0.7242258476 1.761232343 0 1.8640803005 0.6733083382 -2.2826600905 0 -2.9618330504 1.5713918859 -1.3118115735 0 3.9815864998 -0.9677114309 1.8943480348 0 4.3458556181 0.4149539037 -2.144244226 0 -1.7540521801 -1.3270708645 -2.8692766745 0 -3.5828991567 1.6316254775 3.6054580651 0 -5.2439549679 1.7704349021 -0.3596659491 0 -5.5558427996 1.8025971884 2.1087286264 0 1.156619454 -4.3131015826 -2.7962854074 Gaussian 16 11-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 scrf=(smd,Solvent=Water) 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/water/CONF19 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point epoxiconazole_RS CONF19 water 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 1989.4350608189 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 -0.0395933470 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.348569 0.000000 4.428356 6.396369 0.000000 5.590176 6.440848 3.094462 0.000000 6.307235 5.878628 4.166388 1.361728 0.000000 7.727530 7.299769 4.429277 2.192739 2.261802 0.000000 3.716174 5.620794 1.444245 2.455920 3.313274 4.300977 0.000000 3.026969 6.489667 1.438206 3.733364 4.746603 5.497420 1.481652 0.000000 4.150391 6.423023 2.485640 1.458860 2.472418 3.607539 1.519108 2.590251 0.000000 4.284922 4.122238 2.492850 3.061474 3.344388 4.654120 1.498736 2.573709 2.562593 0.000000 2.737413 7.871097 2.506443 4.330644 5.489145 6.139731 2.619088 1.490674 3.052160 3.917305 0.000000 4.066151 3.626283 3.747596 3.781653 3.731822 5.517993 2.503311 3.422079 3.169084 1.398845 4.566166 0.000000 5.515774 3.628495 2.884762 3.674413 3.811119 4.666375 2.517186 3.426070 3.608217 1.395220 4.880968 2.415842 0.000000 1.769275 8.297098 3.772883 5.174857 6.197639 7.166827 3.503053 2.507375 3.756603 4.601385 1.397423 4.866349 5.744680 0.000000 4.027533 8.957579 2.913892 4.640512 5.945560 6.121129 3.468465 2.520656 3.625817 4.899050 1.397242 5.733845 5.691245 2.395410 0.000000 5.165871 2.364495 4.894653 4.830916 4.473460 6.273462 3.788726 4.676210 4.464355 2.423491 5.894798 1.391947 2.797142 6.157377 7.073939 0.000000 6.380854 2.363868 4.267804 4.746316 4.538362 5.531905 3.799751 4.682199 4.789102 2.422400 6.146733 2.795994 1.394843 6.880718 7.042204 2.433626 0.000000 6.580390 7.242097 3.320316 1.343581 2.210271 1.327542 3.253608 4.318830 2.515627 3.951752 4.844249 4.911603 4.216528 5.892958 4.800611 5.897122 5.327272 0.000000 2.725631 9.657019 4.932570 6.125867 7.193459 8.046999 4.767171 3.797497 4.764711 5.946444 2.438300 6.178132 7.097067 1.389774 2.791250 7.472879 8.257357 6.750936 0.000000 4.536270 10.234670 4.300421 5.674443 6.973482 7.120998 4.737352 3.800092 4.656802 6.179152 2.426330 6.885926 7.051810 2.767147 1.392937 8.249633 8.392655 5.809959 2.416381 0.000000 6.198997 1.366064 5.064358 5.203771 4.801011 6.248304 4.254755 5.156385 5.098663 2.756174 6.537834 2.382656 2.383567 7.020039 7.604984 1.385952 1.383502 6.039655 8.384992 8.883902 0.000000 4.022809 10.547522 5.138278 6.339498 7.538095 8.021284 5.270977 4.297256 5.143894 6.622251 2.806752 7.075217 7.661942 2.398396 2.414129 8.423446 8.928624 6.709001 1.394252 1.394125 9.227781 0.000000 7.513097 6.464118 4.780168 2.093954 1.321650 1.362103 4.249718 5.637864 3.500793 4.278281 6.393231 4.846291 4.386915 7.250731 6.644549 5.443328 5.033123 2.099739 8.209517 7.673005 5.499075 8.395868 0.000000 2.966182 6.146841 2.123156 4.612792 5.480767 6.327122 2.184317 1.087798 3.511881 2.707623 2.186035 3.409782 3.393959 2.872375 3.285992 4.480764 4.472274 5.229741 4.195027 4.485739 4.891376 4.849058 6.387745 0.000000 4.159044 7.467505 2.658353 2.069856 3.275081 3.961288 2.156806 2.675974 1.088129 3.485892 2.604361 4.134696 4.491579 3.337819 2.859796 5.476803 5.754200 2.717521 4.120391 3.733558 6.127598 4.281952 4.132084 3.729999 0.000000 3.873409 6.292907 3.400493 2.074076 2.585909 4.241880 2.154522 3.162035 1.088770 2.805330 3.519101 2.895714 4.033797 3.840444 4.291499 4.154190 5.020487 3.334001 4.803635 5.170348 5.032224 5.390814 3.821219 3.940323 1.770461 0.000000 3.372439 4.503267 4.079887 3.914410 3.942979 5.882154 2.704057 3.459582 3.042601 2.156310 4.301837 1.083888 3.399067 4.327488 5.533608 2.143428 3.879881 5.165999 5.545767 6.535930 3.367117 6.541070 5.194007 3.549197 3.886199 2.464571 0.000000 6.003744 4.506705 2.541075 3.725715 4.073326 4.377493 2.723902 3.464175 3.811430 2.149544 4.875499 3.396893 1.082571 5.938927 5.452575 3.879710 2.147770 3.922756 7.239637 6.840943 3.367959 7.623947 4.406794 3.520217 4.533295 4.480136 4.293694 0.000000 4.876448 8.900305 2.548281 4.409412 5.751039 5.566724 3.465253 2.715784 3.683002 4.867722 2.139470 5.908228 5.432260 3.374833 1.082974 7.200556 6.815376 4.292990 3.874190 2.155081 7.553111 3.398764 6.262137 3.508299 2.984947 4.552254 5.887050 5.003853 0.000000 5.446793 2.594933 5.859816 5.613323 5.144472 7.105702 4.668196 5.490468 5.195732 3.414332 6.588783 2.166360 3.879713 6.654841 7.832240 1.082813 3.405476 6.761507 7.906157 8.927152 2.145461 8.959639 6.161159 5.264163 6.183554 4.694791 2.493053 4.962275 8.058386 0.000000 7.374460 2.594866 4.921996 5.482027 5.240046 5.918943 4.683475 5.500158 5.680437 3.412708 6.982844 3.878649 2.168640 7.803945 7.781902 3.405924 1.082894 5.867054 9.178403 9.158972 2.143299 9.783358 5.508921 5.253176 6.610737 6.001119 4.962507 2.499023 7.445308 4.284237 0.000000 6.580221 7.945982 3.079797 2.129744 3.236527 2.154876 3.414326 4.144463 2.831632 4.384802 4.475289 5.475029 4.643230 5.633746 4.155010 6.559251 5.877908 1.078286 6.386126 5.112663 6.694837 6.155270 3.157263 5.100436 2.669716 3.800742 5.693866 4.175706 3.505070 7.464503 6.385076 0.000000 2.851929 10.110694 5.881241 6.913170 7.881962 8.910152 5.563885 4.655145 5.521858 6.618539 3.413524 6.650757 7.833748 2.148073 3.873805 7.878106 8.909558 7.641696 1.082643 3.402892 8.894035 2.160183 8.968195 4.934559 4.950301 5.380016 5.901526 8.078236 4.956702 8.179602 9.869373 7.349881 0.000000 5.619781 11.086707 4.929138 6.200814 7.533390 7.386638 5.528406 4.667015 5.365841 6.997989 3.404089 7.800266 7.771407 3.850670 2.147930 9.164404 9.142656 6.123477 3.398999 1.083532 9.728576 2.153244 8.090308 5.377549 4.379804 5.964083 7.500452 7.444848 2.480782 9.883756 9.848173 5.298312 4.301230 0.000000 4.870728 11.596156 6.196568 7.258818 8.446809 8.881023 6.330606 5.380801 6.106971 7.685640 3.890337 8.095024 8.740032 3.379632 3.398921 9.440329 10.006044 7.587386 2.145164 2.156284 10.282024 1.083595 9.282098 5.912366 5.197733 6.301228 7.506486 8.695680 4.299121 9.933938 10.865402 7.002069 2.482325 2.488228 0.000000 8.390354 6.525407 5.766154 3.134173 2.100023 2.153423 5.188750 6.615909 4.489865 5.003751 7.427057 5.419893 4.980335 8.243947 7.718520 5.789546 5.373832 3.141466 9.217144 8.745128 5.744915 9.442462 1.078768 7.303620 5.168597 4.677222 5.811341 5.062469 7.334342 6.416706 5.740287 4.170577 9.939071 9.160452 10.320760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3390323 0.1710324 0.1290270 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= 1.02D-06 NBF= 1022 NBsUse= 1018 1.00D-06 EigRej= 8.56D-07 NBFU= 1018 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= 1137 1131 1137 1137 1137 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45585235310 -1455.52434411581 -0.068491762709 -1455.52432664371 0.000017472100 -1455.52472880116 -0.000402157452 -1455.52477233692 -0.000043535757 -1455.52477656458 -0.000004227658 -1455.52477686711 -0.000000302532 -1455.52477690500 -0.000000037887 -1455.52477690934 -0.000000004343 -1455.52477690943 -0.000000000090 -1455.52477690957 -0.000000000142 -1455.52477690960 -0.000000000031 -1455.52477691 12 1.449963608210e+03 -7.393180528336e+03 2.498288657341e+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. PT51541.100S Sun Jul 11 08:46:31 2021 GINC-COPERNICIO PAULAPLA 11-Jul-2021 0 Single Point epoxiconazole_RS CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5247769 RMSD=3.199e-09 Dipole=-2.2227771,1.1790409,1.3770103 Quadrupole=8.3867522,-5.6704317,-2.7163205,-2.4272717,-3.3809916,-8.0312684 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -0.7966473839 1.3760127649 3.0532251811 0 5.6183435774 -0.4265284023 -0.0451944721 0 -0.473022614 1.0253602801 -1.3493480315 0 -0.4740151287 -2.0690785783 -1.3373697468 0 0.4916805871 -3.0271225811 -1.2750329392 0 -0.3898478565 -2.9227400585 -3.3553597353 0 0.0321321086 0.1193921449 -0.3444179759 0 -0.6080899435 1.4013962954 0.0322415514 0 -0.7588156291 -1.1718520556 -0.222854393 0 1.5237119934 -0.0080321231 -0.272569609 0 -1.9864247283 1.5013782 0.591083683 0 2.1190529341 -0.4725543475 0.9049519104 0 2.3225882836 0.3140378335 -1.3701607497 0 -2.1908968479 1.5184736673 1.973360472 0 -3.1069616472 1.5908465419 -0.2387824653 0 3.5011144996 -0.6142587611 0.9906321423 0 3.708722171 0.1739118405 -1.3024486415 0 -0.9757884288 -2.0161497046 -2.5826137937 0 -3.4598206402 1.626303655 2.5298472421 0 -4.3869580106 1.7003230126 0.2996380494 0 4.261506557 -0.2873426344 -0.1210297163 0 -4.5631323381 1.7189247637 1.6824618703 0 0.4974428347 -3.5103048104 -2.5051791199 0 0.0713522792 2.1941816589 0.3374547298 0 -1.827427799 -0.9666979708 -0.2250132663 0 -0.501649364 -1.6872607924 0.7010715925 0 1.5040255163 -0.7242258476 1.761232343 0 1.8640803005 0.6733083382 -2.2826600905 0 -2.9618330504 1.5713918859 -1.3118115735 0 3.9815864998 -0.9677114309 1.8943480348 0 4.3458556181 0.4149539037 -2.144244226 0 -1.7540521801 -1.3270708645 -2.8692766745 0 -3.5828991567 1.6316254775 3.6054580651 0 -5.2439549679 1.7704349021 -0.3596659491 0 -5.5558427996 1.8025971884 2.1087286264 0 1.156619454 -4.3131015826 -2.7962854074