Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization difenoconazole_RR CONF83 water EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508598/Gau-16355.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508598/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF83/o #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 difenoconazole_RR CONF83 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 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7321 1.7321 1.3939 1.4265 1.3968 1.4174 1.3655 1.3737 1.3352 1.4382 1.3327 1.3062 1.3099 1.3462 1.5274 1.5286 1.5361 1.5122 1.0922 1.0891 1.0884 1.0889 1.0958 1.3934 1.3923 1.0897 1.0911 1.091 1.3859 1.3832 1.081 1.3854 1.0818 1.387 1.0815 1.078 1.0786 1.3884 1.3853 1.3851 1.0823 1.3868 1.0819 1.3866 1.0811 1.3851 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.5148 106.3915 119.2632 122.243 109.734 127.7335 102.2063 101.8223 105.3594 109.6917 112.3993 108.9704 110.9224 109.391 103.2707 112.0777 107.0521 113.5183 110.9584 109.6543 112.1374 108.6665 108.6348 110.0757 109.8916 107.2991 104.1745 108.6153 111.1124 113.007 111.5006 108.3798 123.8766 119.3044 116.7854 111.332 109.6473 111.8138 107.6139 108.4448 107.8359 121.8514 116.2147 121.9332 122.5795 119.3683 118.0522 119.4381 120.5681 119.9934 118.922 119.5364 121.5409 116.6703 122.982 120.298 110.6045 123.0293 126.3517 115.6231 121.4268 122.95 121.5638 117.653 120.7269 119.5814 121.0863 119.332 119.7289 120.2825 119.9882 119.5617 119.6823 120.7546 119.443 119.7725 120.7816 119.4597 119.5889 120.9512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -31.0042 -148.157 89.9107 13.6273 -108.9266 130.8046 36.2845 153.9256 -85.5914 -26.9087 -147.6021 93.2727 -148.2719 34.2883 48.0696 -134.641 -175.212 -0.9498 90.6557 -147.434 -31.0008 -82.5106 39.3997 155.8329 1.0059 179.7 174.8682 -6.4378 0.6291 -179.2626 -0.5668 -179.2074 -0.057 179.8328 55.4438 -65.658 176.3778 -59.4227 179.4754 61.5113 179.1569 58.0551 -59.9091 43.7388 -138.4387 161.4026 -20.7749 -78.3642 99.4583 8.1073 125.8131 -111.8125 129.6948 -112.5994 9.7751 -106.2843 11.4215 133.796 -60.1435 -179.1143 61.3342 -176.6738 64.3554 -55.1961 58.5998 -60.371 -179.9225 0.5459 -179.7601 -177.3271 2.3669 -179.67 0.2476 -1.6951 178.2225 178.4441 -1.3142 -1.2662 178.9755 -0.0762 179.6276 -179.9949 -0.291 -178.1297 -0.617 1.6301 179.1428 178.6179 1.2676 -1.0798 -178.43 177.8534 -1.9309 0.6465 -179.1378 -177.3429 2.4331 -0.0296 179.7464 -0.5501 179.8589 179.2381 -0.353 -0.6749 179.9425 179.5484 0.1658 179.9329 -0.1579 -0.4806 179.4287 -179.3173 0.7736 0.0589 -179.8502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2712.5741603711 44 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= 712 RedAO= T EigKep= 1.43D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.98D-07 NBFU= 709 Berny optimization. local minimum Step number 33 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00153 0.00331 0.00494 0.00560 0.00955 0.01095 0.01481 0.01769 0.02022 0.02169 0.02249 0.02252 0.02257 0.02267 0.02270 0.02271 0.02275 0.02277 0.02279 0.02281 0.02285 0.02289 0.02295 0.02312 0.02511 0.02674 0.02691 0.03556 0.03943 0.04484 0.04623 0.05128 0.05314 0.05609 0.05683 0.05738 0.05869 0.06970 0.07408 0.08425 0.09325 0.09620 0.10987 0.11123 0.11525 0.12340 0.14559 0.15388 0.15754 0.15905 0.15922 0.15972 0.15993 0.16001 0.16002 0.16033 0.16037 0.16088 0.16117 0.16206 0.19416 0.20577 0.21916 0.21992 0.22499 0.23067 0.23407 0.23597 0.24260 0.24498 0.24722 0.24878 0.25009 0.25159 0.25644 0.26861 0.27126 0.28838 0.30761 0.31427 0.32073 0.32320 0.33458 0.34174 0.34659 0.34753 0.34829 0.34914 0.34964 0.35052 0.35190 0.35708 0.35771 0.35781 0.35814 0.35876 0.35897 0.35987 0.36175 0.36378 0.37943 0.39555 0.39913 0.40444 0.41130 0.43197 0.43502 0.43558 0.43869 0.45737 0.47621 0.47897 0.47971 0.48096 0.48235 0.48382 0.49559 0.50476 0.52189 0.53274 0.54420 0.58194 0.59605 0.63797 0.68304 -6.64412908e-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 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34438 3.33997 2.69647 2.74786 2.68222 2.71730 2.61539 2.63585 2.57596 2.74369 2.54017 2.49588 2.50706 2.57584 2.91589 2.89763 2.86936 2.85576 2.06987 2.05461 2.05715 2.05706 2.07059 2.64953 2.64217 2.06411 2.06628 2.06527 2.62570 2.62704 2.04372 2.62964 2.04453 2.62968 2.04440 2.03685 2.03869 2.63160 2.62542 2.62967 2.04637 2.63435 2.04625 2.63134 2.04531 2.62774 2.04530 1.90263 1.87222 2.07971 2.14214 1.91026 2.22270 1.79068 1.79036 1.85625 1.94309 1.91835 1.87055 1.94548 1.92871 1.77117 1.91232 1.88958 2.02270 1.91964 1.93788 1.95280 1.88375 1.90083 1.92473 1.90082 1.90014 1.78394 1.88657 1.92626 1.98787 1.94562 1.92752 2.16650 2.07959 2.03695 1.93022 1.91292 1.92979 1.88837 1.90236 1.89943 2.13116 2.02106 2.13095 2.13907 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-0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 3.34438 3.33996 2.69649 2.74784 2.68222 2.71729 2.61538 2.63584 2.57596 2.74369 2.54018 2.49588 2.50706 2.57584 2.91589 2.89763 2.86936 2.85577 2.06987 2.05461 2.05714 2.05706 2.07059 2.64953 2.64217 2.06411 2.06628 2.06527 2.62570 2.62704 2.04372 2.62964 2.04453 2.62968 2.04440 2.03685 2.03869 2.63160 2.62542 2.62967 2.04637 2.63435 2.04625 2.63134 2.04531 2.62774 2.04530 1.90264 1.87223 2.07972 2.14214 1.91026 2.22269 1.79068 1.79036 1.85625 1.94309 1.91835 1.87055 1.94548 1.92871 1.77119 1.91233 1.88958 2.02268 1.91964 1.93787 1.95280 1.88376 1.90081 1.92475 1.90080 1.90013 1.78395 1.88657 1.92626 1.98786 1.94562 1.92753 2.16650 2.07959 2.03695 1.93022 1.91292 1.92979 1.88837 1.90235 1.89944 2.13116 2.02106 2.13095 2.13907 2.06739 2.07672 2.08101 2.11301 2.08917 2.07411 2.10003 2.10904 2.02471 2.15327 2.10419 1.92792 2.14152 2.21366 2.00540 2.12455 2.15319 2.10856 2.05554 2.11728 2.08410 2.09648 2.10260 2.08565 2.09036 2.10718 2.07848 2.09920 2.10548 2.07699 2.09975 2.10643 2.07839 2.08097 2.12383 0.05316 -1.97877 2.16145 -0.41518 -2.56248 1.60491 0.36299 2.44300 -1.72775 -0.61243 -2.71461 1.45892 -2.71318 0.47666 1.00470 -2.20052 -3.02831 -0.01396 1.56251 -2.59997 -0.53970 -1.42798 0.69272 2.75299 0.01786 -3.13701 3.02476 -0.13011 0.00598 -3.12659 -0.01313 -3.14076 0.00423 3.13663 0.85237 -1.24453 2.95459 -1.17080 3.01548 0.93142 2.98937 0.89247 -1.19160 0.92188 -2.23907 2.97551 -0.18544 -1.22954 1.89269 0.61345 2.64366 -1.44414 2.68318 -1.56979 0.62559 -1.38440 0.64582 2.84119 -1.07887 3.12382 1.02992 -3.06923 1.13346 -0.96044 1.00751 -1.07298 3.11630 -0.01155 3.13646 -3.13421 0.01379 -3.13337 0.00598 -0.00972 3.12964 3.13980 -0.00393 -0.00783 3.13163 -0.00025 3.13809 -3.13960 -0.00126 -3.09764 -0.00284 0.04606 3.14086 3.09799 0.00676 -0.04033 -3.13156 3.08405 -0.06019 0.00836 -3.13589 -3.07911 0.06280 -0.00148 3.14043 -0.00768 -3.14101 3.13658 0.00325 -0.00589 -3.14126 3.13538 0.00001 -3.14042 0.00031 -0.00712 3.13361 -3.13592 0.00653 -0.00058 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000253 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.068739e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7698 1.7674 1.4269 1.4541 1.4194 1.4379 1.384 1.3948 1.3631 1.4519 1.3442 1.3208 1.3267 1.3631 1.543 1.5334 1.5184 1.5112 1.0953 1.0873 1.0886 1.0885 1.0957 1.4021 1.3982 1.0923 1.0934 1.0929 1.3895 1.3902 1.0815 1.3915 1.0819 1.3916 1.0819 1.0779 1.0788 1.3926 1.3893 1.3916 1.0829 1.394 1.0828 1.3924 1.0823 1.3905 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0126 107.2702 119.1585 122.7355 109.4499 127.3513 102.5981 102.5798 106.3555 111.3309 109.9131 107.1747 111.4675 110.5067 101.4808 109.5678 108.2651 115.8923 109.9872 111.0322 111.887 107.9308 108.9093 110.2792 108.9089 108.8698 102.2125 108.0923 110.3664 113.8965 111.4759 110.4388 124.1311 119.1515 116.7087 110.5934 109.6021 110.5685 108.1957 108.997 108.8296 122.1063 115.7981 122.0946 122.5598 118.453 118.987 119.2331 121.0664 119.7005 118.8377 120.3229 120.8391 116.0075 123.3729 120.5614 110.4619 122.7 126.8331 114.9013 121.7279 123.3687 120.8113 117.774 121.3116 119.4103 120.1191 120.4704 119.4988 119.7687 120.7325 119.0879 120.2756 120.6348 119.0025 120.3069 120.6896 119.0828 119.2307 121.6865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 3.0473 -113.3744 123.8427 -23.7904 -146.822 91.952 20.798 139.9738 -98.9924 -35.0911 -155.5376 83.5886 -155.4545 27.3107 57.5683 -126.0764 -173.5116 -0.8001 89.5277 -148.9667 -30.9216 -81.8173 39.6883 157.7334 1.0238 -179.7375 173.3089 -7.4525 0.3418 -179.1397 -0.7535 -179.953 0.2437 179.7156 48.8369 -71.3052 169.2865 -67.0826 172.7753 53.367 171.2783 51.1362 -68.2721 52.8212 -128.2877 170.4854 -10.6234 -70.4464 108.4448 35.1504 151.4731 -82.741 153.7368 -89.9406 35.8453 -79.3174 37.0052 162.7911 -61.814 178.9825 59.0107 -175.8524 64.9441 -55.0277 57.7267 -61.4768 178.5513 -0.6603 179.707 -179.5762 0.7911 -179.5295 0.3424 -0.557 179.3149 179.8963 -0.2254 -0.4493 179.429 -0.015 179.7988 -179.8862 -0.0725 -177.4808 -0.1625 2.6392 179.9575 177.5016 0.3878 -2.3111 -179.4249 176.7038 -3.4483 0.4785 -179.6736 -176.4206 3.5975 -0.0845 179.9336 -0.4397 -179.967 179.7129 0.1857 -0.3375 -179.9809 179.6442 0.0008 -179.9332 0.0176 -0.4077 179.5431 -179.6752 0.3741 -0.0332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0523533205 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 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.440952 0.000000 2.930747 10.887384 0.000000 4.510108 10.078483 2.219273 0.000000 4.985880 5.859171 6.380513 6.314627 0.000000 4.523410 12.416755 2.821386 2.845461 7.781647 0.000000 5.780247 12.793152 3.791851 3.096966 8.560145 1.335247 0.000000 5.997495 14.411343 4.078313 4.463950 9.831513 2.172666 2.244831 0.000000 3.165959 10.174999 1.393873 1.396755 5.696034 2.461072 3.278024 4.304989 0.000000 3.990557 10.635580 1.426505 2.331290 6.779029 3.839505 4.495752 4.790423 2.289237 0.000000 3.513205 11.151892 2.389647 2.381331 6.361512 1.438234 2.429096 3.567144 1.527353 3.574809 0.000000 4.839072 9.942812 2.323880 1.417422 6.608089 3.898222 4.180080 5.112283 2.253310 1.536070 3.566909 0.000000 2.736561 8.873930 2.429670 2.410893 4.167836 3.786194 4.609229 5.754389 1.528594 3.118136 2.493934 3.012820 0.000000 3.956502 10.018939 2.437867 3.525394 6.360755 5.187452 5.954931 6.171754 3.294471 1.512183 4.690108 2.549513 3.507086 0.000000 1.732056 8.904338 2.981627 3.710007 3.615103 4.573990 5.610461 6.434523 2.579262 3.799606 3.263603 4.123083 1.393387 3.782776 0.000000 3.996986 7.772662 3.604222 2.748078 3.658787 4.653518 5.185583 6.695844 2.521578 3.952951 3.392267 3.333608 1.392278 4.261712 2.372441 0.000000 2.653539 7.904456 4.317158 4.819047 2.341435 5.877740 6.856868 7.797308 3.853606 4.958389 4.504966 5.155015 2.429994 4.663066 1.385852 2.755100 0.000000 4.496089 6.594678 4.778112 4.117280 2.418776 5.937548 6.505354 8.014545 3.816731 5.085491 4.597331 4.546659 2.434280 5.074913 2.766367 1.383217 2.404631 0.000000 3.954543 6.672669 5.055417 4.975328 1.365489 6.455970 7.238260 8.495165 4.331694 5.497715 5.050743 5.322517 2.804007 5.233649 2.393191 2.385969 1.385446 1.387029 0.000000 4.706586 13.432857 3.056292 3.771522 8.639756 1.332702 2.181899 1.309863 3.275535 4.044828 2.488103 4.505788 4.633964 5.337318 5.192438 5.690961 6.550945 6.955580 7.320468 0.000000 6.476590 13.981974 4.365771 4.049866 9.712922 2.055894 1.306244 1.346159 4.219089 4.967215 3.444334 4.871445 5.659799 6.450767 6.568178 6.358237 7.880541 7.700733 8.374484 2.061649 0.000000 6.180289 4.486728 7.230142 6.898026 1.373659 8.703371 9.360114 10.760009 6.516327 7.411971 7.314589 7.057093 5.024280 6.915095 4.710992 4.231194 3.544285 2.877717 2.363319 9.625968 10.540885 0.000000 6.477065 3.987122 7.136743 6.758912 2.410685 8.897872 9.507213 10.859359 6.554510 7.049528 7.588602 6.652458 5.162274 6.398449 5.002224 4.338497 4.020001 3.159020 2.931986 9.780812 10.637684 1.388444 0.000000 7.333339 3.987922 8.461602 7.984505 2.360550 9.699392 10.290298 11.811524 7.640526 8.699757 8.297311 8.251863 6.158276 8.273869 5.875714 5.265154 4.681500 3.882885 3.490406 10.689069 11.518025 1.385261 2.410849 0.000000 7.837108 2.699160 8.305759 7.741899 3.664622 10.048097 10.556456 11.994958 7.707426 8.078120 8.777629 7.549303 6.384354 7.401022 6.344157 5.434721 5.401325 4.294337 4.268146 10.970343 11.695473 2.396847 1.385064 2.780055 0.000000 8.561144 2.699674 9.474088 8.840315 3.633830 10.771998 11.275669 12.870808 8.656816 9.557935 9.404449 8.997863 7.219862 9.075451 7.057517 6.207503 5.912980 4.859173 4.673725 11.794171 12.510087 2.397348 2.782389 1.386751 2.411824 0.000000 8.770118 1.732135 9.392861 8.718907 4.127127 10.917429 11.384664 12.942507 8.673522 9.269855 9.606663 8.672143 7.304358 8.680349 7.245192 6.266445 6.200386 5.015190 4.973071 11.909784 12.579004 2.754609 2.395027 2.393756 1.386615 1.385131 0.000000 4.706688 11.644511 2.035072 2.980803 7.861156 3.978545 4.525800 4.405332 3.071559 1.092180 4.093543 2.180032 4.125834 2.142558 4.775166 4.987846 5.981853 6.161351 6.578792 3.892939 4.708747 8.499855 8.107097 9.790799 9.103905 10.636566 10.316009 0.000000 2.861918 11.394459 2.698696 3.322706 6.208869 2.063300 3.248054 3.927474 2.158892 4.070858 1.089062 4.361889 2.714116 4.976926 2.997037 3.797233 4.201058 4.808721 4.970704 2.695784 4.087765 7.307659 7.707501 8.277257 8.977110 9.477098 9.777355 4.598041 0.000000 4.202430 10.820661 3.324876 2.651999 6.200987 2.062375 2.565970 4.207176 2.156039 4.361873 1.088359 4.016286 2.726089 5.449810 3.614728 3.211485 4.652397 4.337163 4.949210 3.305486 3.781312 7.090336 7.464026 7.939692 8.597466 9.021830 9.304656 4.953263 1.753709 0.000000 5.846336 10.568935 3.130670 2.044576 7.612831 4.253546 4.244802 5.116923 3.139715 2.202915 4.237445 1.088944 4.053670 3.251943 5.201358 4.264799 6.237116 5.475917 6.345977 4.780732 4.759566 7.977660 7.498002 9.138794 8.285281 9.802908 9.404524 2.360996 5.127987 4.639138 0.000000 5.054528 8.925072 3.024882 2.080557 5.997976 4.806402 5.103626 6.176804 2.804387 2.189532 4.232240 1.095776 3.010281 2.575462 4.063674 2.981493 4.848249 3.982505 4.805671 5.500699 5.897675 6.281706 5.743310 7.480693 6.556638 8.129033 7.708339 2.990016 4.959628 4.542053 1.771726 0.000000 3.741223 10.704763 2.723714 4.325929 6.764335 5.491316 6.401056 6.280083 3.837372 2.161715 5.059096 3.496682 4.061139 1.089701 4.022971 5.011588 4.899942 5.759414 5.695042 5.411477 6.773110 7.432228 6.983768 8.804702 8.044271 9.670353 9.323686 2.486002 5.148414 5.935586 4.159923 3.646222 0.000000 5.033021 10.042003 3.369423 4.074941 6.988011 5.978443 6.592963 6.812014 4.150707 2.141663 5.583846 2.827899 4.383075 1.091101 4.758406 4.919028 5.523369 5.675808 5.932999 6.120728 7.025321 7.366851 6.663889 8.721248 7.509676 9.387327 8.838936 2.472867 5.974970 6.290196 3.245158 2.684807 1.759977 0.000000 3.612012 9.021634 2.740373 3.571573 5.312938 5.451603 6.257923 6.748731 3.226880 2.168631 4.677134 2.790120 2.951767 1.090965 3.098106 3.556438 3.763806 4.166616 4.240302 5.792732 6.934841 5.838781 5.331464 7.204595 6.374567 8.010947 7.640950 3.064014 4.902897 5.302109 3.680981 2.474572 1.769158 1.763491 0.000000 4.872562 7.967729 3.885054 2.379345 4.530904 4.571986 4.826651 6.555486 2.699041 4.055774 3.508951 3.055894 2.140814 4.592634 3.358769 1.080962 3.835861 2.118510 3.356478 5.711637 6.023670 4.899347 4.888978 5.825534 5.803010 6.620615 6.596996 4.998983 4.171853 3.174075 3.791948 2.722533 5.469699 5.106132 4.042067 0.000000 2.772050 8.213292 5.001331 5.790608 2.555074 6.614521 7.685008 8.438608 4.726122 5.680721 5.280804 6.067088 3.407857 5.227282 2.148421 3.836882 1.081786 3.384023 2.142003 7.154915 8.646116 3.823425 4.390672 4.877043 5.761857 6.141188 6.502537 6.650829 4.801716 5.498264 7.155537 5.780302 5.267822 6.096398 4.351289 4.917617 0.000000 5.577233 5.826324 5.686302 4.709926 2.705461 6.688125 7.096480 8.772479 4.656435 5.866212 5.401715 5.113771 3.402611 5.866433 3.847526 2.134950 3.393632 1.081541 2.159407 7.786149 8.329346 2.677504 2.907726 3.436518 3.782936 4.212444 4.343596 6.924060 5.711670 4.997219 5.927402 4.438548 6.635063 6.337396 4.961210 2.424781 4.289387 0.000000 4.103882 13.509980 2.945942 4.247519 8.482800 2.122314 3.207854 2.133458 3.457620 4.054633 2.812492 4.833991 4.646540 5.133299 4.923072 5.866934 6.266983 7.040713 7.205225 1.077969 3.118716 9.547506 9.723989 10.650332 10.970513 11.805228 11.938465 3.920482 2.644268 3.771597 5.248610 5.766521 5.003250 5.996631 5.587841 6.074288 6.732526 7.962250 0.000000 7.542474 14.648552 5.324930 4.776863 10.612543 3.095023 2.083030 2.134272 5.149918 5.768110 4.431946 5.529763 6.584812 7.271478 7.568068 7.165447 8.862262 8.512781 9.277694 3.103086 1.078635 11.379235 11.441599 12.324964 12.439736 13.265851 13.306198 5.424902 5.124954 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5.865430 6.011705 4.890212 4.971831 11.262852 11.938747 3.376189 2.137786 3.861137 1.081088 3.393161 2.150483 9.053625 9.456488 9.072089 8.186448 6.488573 7.990707 7.272070 6.355275 6.143424 6.402861 4.410986 11.276970 12.649292 2.450593 4.943007 0.000000 9.466482 2.852705 10.440376 9.743435 4.498575 11.597853 12.065534 13.724138 9.566865 10.569151 10.226652 9.969823 8.135403 10.130501 7.974454 7.096302 6.813387 5.751062 5.581294 12.654117 13.322786 3.376315 3.863381 2.140182 3.393499 1.080995 2.149347 11.650103 10.284727 9.773681 10.759626 9.116923 10.726752 10.453809 9.068312 7.466421 7.001825 5.052322 12.685233 14.058893 4.945549 2.464274 4.289719 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4076841 0.0647794 0.0627696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.417037 0.000000 3.993060 6.743243 5.040063 5.009990 1.384004 6.507646 7.393383 8.498952 4.346457 6.029929 5.102201 5.613401 2.814128 6.551682 2.399063 2.394823 1.391548 1.391567 0.000000 4.453339 13.562483 3.050969 3.885273 8.605948 1.344203 2.210272 1.326677 3.291945 3.522291 2.506596 4.386303 4.612608 4.625951 5.069836 5.760630 6.438214 7.004042 7.283797 0.000000 6.318633 14.296805 4.319023 4.148614 9.843651 2.094739 1.320761 1.363078 4.254559 4.205936 3.495288 4.625731 5.727863 5.451720 6.550290 6.551999 7.897140 7.899681 8.485924 2.098994 0.000000 6.272889 4.519791 7.249376 6.973915 1.394831 8.807457 9.581552 10.824198 6.571654 8.051003 7.402010 7.427690 5.074874 8.402689 4.768319 4.258239 3.601152 2.884861 2.396280 9.640932 10.723207 0.000000 6.651652 4.024260 7.238236 6.994051 2.423780 9.121347 9.854961 11.032781 6.730522 7.843129 7.793912 7.183655 5.321498 7.995595 5.149297 4.463730 4.138707 3.237642 3.013773 9.903581 10.939695 1.392584 0.000000 7.368026 4.025972 8.414854 7.937014 2.383644 9.713789 10.419429 11.806131 7.600226 9.229264 8.283958 8.511564 6.123469 9.681016 5.865494 5.208232 4.690408 3.825373 3.478680 10.630870 11.621035 1.389310 2.424953 0.000000 8.022951 2.730428 8.408041 7.978677 3.686515 10.289327 10.927743 12.200017 7.883881 8.873707 8.986259 8.087162 6.539174 8.974898 6.492012 5.546642 5.520599 4.356256 4.342503 11.117865 12.029189 2.403945 1.391562 2.798069 0.000000 8.630635 2.730884 9.447001 8.825161 3.662477 10.825151 11.447155 12.910901 8.645503 10.127437 9.421273 9.295186 7.213570 10.511809 7.078743 6.169046 5.949401 4.815925 4.681760 11.777241 12.659774 2.404343 2.799556 1.394040 2.430353 0.000000 8.897391 1.767434 9.424759 8.825533 4.145577 11.068266 11.662909 13.073501 8.751957 9.949351 9.717814 9.086476 7.373364 10.176763 7.326210 6.294713 6.274360 5.015185 5.007734 11.980309 12.830238 2.752360 2.399866 2.399305 1.392447 1.390538 0.000000 5.030860 12.349352 2.076661 2.706483 8.283113 2.954433 3.234467 3.195557 2.848728 1.095329 3.460452 2.154585 4.219388 2.161392 5.062694 5.050707 6.369137 6.362909 6.920703 2.922260 3.316044 9.013654 8.871789 10.150183 9.907255 11.074594 10.946083 0.000000 2.721343 11.465209 2.808213 3.330760 6.195906 2.064491 3.284352 3.949386 2.173932 4.030418 1.087254 4.374734 2.702145 5.208783 2.913252 3.853206 4.131625 4.850656 4.954030 2.698498 4.132801 7.318711 7.822213 8.196299 9.093466 9.423170 9.805626 4.142154 0.000000 4.181741 11.046111 3.368780 2.567445 6.370923 2.077849 2.609622 4.249390 2.157461 4.171691 1.088594 3.936760 2.819121 5.589973 3.663087 3.415865 4.741156 4.550796 5.104461 3.332362 3.839302 7.272678 7.764074 8.007478 8.892602 9.112844 9.494646 4.231055 1.769955 0.000000 6.150204 10.930357 3.251186 2.055422 7.858894 4.182834 4.018016 5.069230 3.207680 2.197626 4.201043 1.088548 4.204070 3.113920 5.444923 4.331541 6.501706 5.592887 6.555311 4.804511 4.572461 8.255075 7.964449 9.279244 8.759823 9.979122 9.725315 2.420791 5.152312 4.478884 0.000000 5.194299 9.480277 2.753668 2.089231 6.357221 4.683643 4.983018 5.939325 2.757130 2.173552 4.195631 1.095711 3.153075 2.700783 4.258628 3.172575 5.123383 4.256009 5.112939 5.303852 5.704416 6.711811 6.319514 7.837369 7.158841 8.536992 8.216880 3.060486 4.926961 4.557251 1.794029 0.000000 4.834406 12.287473 2.697250 4.402229 8.248297 4.865172 5.544101 4.935021 4.069317 2.153601 5.018766 3.499012 4.865944 1.092279 5.196582 5.803423 6.306389 6.826404 7.034796 4.458877 5.528903 8.977313 8.627782 10.280689 9.676077 11.181979 10.891591 2.492306 5.297702 5.971251 4.055952 3.727087 0.000000 6.042129 11.949073 3.369549 4.164517 8.634569 5.373792 5.691071 5.528255 4.406703 2.141970 5.542932 2.862217 5.251749 1.093427 5.940038 5.833673 6.988444 6.901840 7.410137 5.264656 5.743711 9.137203 8.627610 10.399702 9.497236 11.139607 10.713190 2.501717 6.109845 6.299550 3.038458 2.993461 1.770465 0.000000 4.761617 10.613683 2.674948 3.863828 7.054099 5.333822 5.982924 6.011150 3.715891 2.153753 5.065803 2.802698 4.101091 1.092893 4.549309 4.713109 5.443626 5.588687 5.900984 5.354282 6.315053 7.592542 7.089983 8.906763 8.044952 9.691368 9.290266 3.069191 5.438815 5.845436 3.508356 2.504321 1.778949 1.778027 0.000000 4.914576 8.021970 3.793418 2.323202 4.570836 4.764755 5.119574 6.735334 2.688568 4.170238 3.652992 3.091119 2.136677 5.144350 3.365180 1.081491 3.851193 2.135270 3.372226 5.845322 6.288783 4.927940 5.016439 5.765717 5.917691 6.573128 6.621586 4.884217 4.261381 3.408185 3.713685 2.819486 5.962048 5.700406 4.852506 0.000000 2.798534 8.334656 5.049060 5.855975 2.553133 6.553256 7.708558 8.304507 4.749326 6.304914 5.257617 6.402145 3.423713 6.657354 2.156992 3.851607 1.081916 3.393416 2.144489 6.996364 8.615981 3.880031 4.486873 4.907799 5.868230 6.198444 6.582138 7.119423 4.708692 5.560957 7.460648 6.062581 6.810294 7.670674 6.060550 4.933073 0.000000 5.626902 5.793771 5.630263 4.719165 2.717288 6.870850 7.404388 8.932352 4.678546 6.233123 5.543775 5.311412 3.419290 6.892737 3.859498 2.149788 3.400987 1.081852 2.156468 7.888182 8.603584 2.635703 2.913885 3.342210 3.770765 4.118271 4.278747 7.097292 5.787258 5.256067 6.000885 4.716327 7.641376 7.522693 6.286104 2.460501 4.290642 0.000000 3.789939 13.534340 2.977240 4.361653 8.350302 2.129347 3.236174 2.153215 3.467035 3.712403 2.821365 4.779621 4.574008 4.578715 4.739199 5.862595 6.075156 7.000418 7.079636 1.077856 3.156120 9.463700 9.736966 10.502052 11.006772 11.695342 11.905227 3.307933 2.637378 3.789077 5.364725 5.562982 4.219897 5.353093 5.212737 6.131335 6.493706 7.964879 0.000000 7.390391 15.026937 5.260720 4.871471 10.782562 3.135114 2.099267 2.153950 5.185464 4.946225 4.485563 5.248299 6.667968 6.131283 7.565657 7.387575 8.901663 8.749677 9.422325 3.140607 1.078828 11.606327 11.791812 12.475582 12.829036 13.468307 13.615072 3.985248 5.173051 4.700203 4.985314 6.343016 6.243290 6.259969 7.047559 7.011332 9.652001 9.384976 4.169268 0.000000 6.051293 4.883773 6.501503 6.471306 2.664039 8.610811 9.386686 10.411902 6.167933 7.056953 7.348916 6.506695 4.824787 7.077836 4.636591 4.131956 3.764871 3.119356 2.873467 9.297512 10.395942 2.150673 1.082892 3.402170 2.153460 3.882381 3.387497 8.115887 7.387831 7.455054 7.325226 5.603707 7.682726 7.709222 6.129468 4.729465 4.141144 3.066124 9.090349 11.259441 0.000000 7.368931 4.889053 8.645338 8.165653 2.594526 9.682787 10.402621 11.810826 7.745320 9.567883 8.236166 8.893581 6.279701 10.133182 5.948226 5.453569 4.768445 4.125857 3.681521 10.617115 11.623741 2.143958 3.400227 1.082830 3.880771 2.158398 3.388512 10.428438 8.066932 7.890675 9.677082 8.325618 10.685952 10.906630 9.427557 6.048383 4.908986 3.754766 10.482966 12.488401 4.286917 0.000000 8.518813 2.869393 8.659066 8.260654 4.569468 10.708684 11.312649 12.525308 8.256727 8.977308 9.474920 8.185620 7.006593 8.932592 7.030511 6.037712 6.166164 4.991626 5.071720 11.492162 12.361956 3.388687 2.150943 3.880382 1.082334 3.409319 2.155522 10.031176 9.644531 9.443970 8.800366 7.185086 9.659465 9.359350 7.961900 6.323979 6.534438 4.432418 11.388996 13.131614 2.486361 4.963099 0.000000 9.510341 2.871916 10.380006 9.660547 4.534260 11.601761 12.183077 13.724583 9.506917 11.075922 10.191306 10.202176 8.090247 11.520932 7.967581 7.021640 6.834037 5.686618 5.578269 12.597313 13.425594 3.388534 3.881871 2.153501 3.409992 1.082328 2.154371 11.995096 10.185719 9.803909 10.852980 9.478263 12.199827 12.145377 10.724826 7.376522 7.052801 4.945342 12.541669 14.214496 4.964706 2.493580 4.301567 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4113470 0.0619327 0.0594591 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2680.2128995239 44 44 44 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 -0.0513966654 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 739 A 712 A 712 1142 739 105 105 2681.6678523775 44 44 44 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 -0.0518431669 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 739 A 712 A 712 1142 739 105 105 2684.7270661285 44 44 44 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 -0.0519427553 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 739 A 712 A 712 1142 739 105 105 2683.9379133028 44 44 44 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 -0.0518193544 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 739 A 712 A 712 1142 739 105 105 2684.3736515218 44 44 44 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 -0.0517719068 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 739 A 712 A 712 1142 739 105 105 2684.5699633296 44 44 44 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 -0.0517358144 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 739 A 712 A 712 1142 739 105 105 2684.0860594376 44 44 44 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 -0.0516775455 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 739 A 712 A 712 1142 739 105 105 2683.0154211124 44 44 44 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 -0.0515811338 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 739 A 712 A 712 1142 739 105 105 2681.7414278756 44 44 44 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 -0.0514718375 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 739 A 712 A 712 1142 739 105 105 2678.1497614860 44 44 44 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 -0.0512547362 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 739 A 712 A 712 1142 739 105 105 2665.4446096012 44 44 44 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 -0.0506652081 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 739 A 712 A 712 1142 739 105 105 2673.4167868040 44 44 44 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 -0.0512897173 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 739 A 712 A 712 1142 739 105 105 2671.5258655501 44 44 44 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 -0.0513545138 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 739 A 712 A 712 1142 739 105 105 2671.4520086851 44 44 44 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 -0.0512352407 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 739 A 712 A 712 1142 739 105 105 2672.4788318220 44 44 44 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 -0.0513913655 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 739 A 712 A 712 1142 739 105 105 2673.3120788197 44 44 44 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 -0.0514132301 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 739 A 712 A 712 1142 739 105 105 2674.0503043816 44 44 44 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 -0.0514963012 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 739 A 712 A 712 1142 739 105 105 2674.2926668866 44 44 44 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 -0.0515389116 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 739 A 712 A 712 1142 739 105 105 2674.3510645710 44 44 44 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 -0.0515805459 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 739 A 712 A 712 1142 739 105 105 2674.2759859016 44 44 44 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 -0.0516028456 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 739 A 712 A 712 1142 739 105 105 2674.2083772895 44 44 44 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 -0.0515947283 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 739 A 712 A 712 1142 739 105 105 2674.3015079128 44 44 44 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 -0.0516031360 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 739 A 712 A 712 1142 739 105 105 2674.4825259819 44 44 44 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 -0.0516238738 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 739 A 712 A 712 1142 739 105 105 2674.4871458103 44 44 44 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 -0.0516185483 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 739 A 712 A 712 1142 739 105 105 2674.4894145504 44 44 44 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 -0.0516137686 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 739 A 712 A 712 1142 739 105 105 2674.5055096472 44 44 44 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 -0.0516122681 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 739 A 712 A 712 1142 739 105 105 2674.4768207902 44 44 44 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 -0.0516107889 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 739 A 712 A 712 1142 739 105 105 2674.3404691850 44 44 44 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 -0.0516058873 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 739 A 712 A 712 1142 739 105 105 2674.2367824966 44 44 44 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 -0.0516003111 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 739 A 712 A 712 1142 739 105 105 2674.2083362189 44 44 44 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 -0.0515986434 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 739 A 712 A 712 1142 739 105 105 2674.2077172761 44 44 44 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 -0.0515983505 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 739 A 712 A 712 1142 739 105 105 2674.2166004580 44 44 44 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 -0.0515988372 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= 712 RedAO= T EigKep= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-07 NBFU= 709 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= 713 713 713 713 713 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37296170184 -2044.62622271999 -0.253261018148 -2044.92789600892 -0.301673288930 -2044.94884438352 -0.020948374608 -2044.95997560872 -0.011131225199 -2044.96036137406 -0.000385765336 -2044.96041847690 -0.000057102837 -2044.96042108533 -0.000002608431 -2044.96042133395 -0.000000248626 -2044.96042137160 -0.000000037641 -2044.96042137362 -0.000000002023 -2044.96042137380 -0.000000000181 -2044.96042137375 0.000000000052 -2044.96042137386 -0.000000000108 -2044.96042137375 0.000000000109 -2044.96042137 15 2.039043792417e+03 -1.023318037869e+04 3.436645648281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. -1.88168490e+00 -1.48767487e-02 7.95497840e-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 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009866862 -0.005611128 0.011873868 -0.011184955 -0.002368169 -0.010401849 0.011142137 -0.005402197 0.009238072 -0.000802693 0.013863217 -0.008856197 -0.003150529 -0.001975738 0.012387406 -0.007580421 -0.007108562 0.008071022 -0.008751739 0.013414057 -0.010318009 0.015506757 -0.000226382 0.000046803 -0.009741403 0.005599972 0.010735384 0.003193180 -0.007745174 -0.009806237 -0.005775194 0.002464168 0.006365498 0.000509149 -0.007150899 -0.011922353 -0.001119941 0.000718772 -0.000492812 -0.002010735 -0.004945911 0.000263017 -0.005048337 0.001885259 -0.003827694 -0.000703048 0.003181695 -0.004201846 -0.001350019 -0.002371339 0.003766339 -0.002498537 0.003200170 -0.003382061 0.007513878 0.001031159 -0.001847287 -0.000294372 -0.011974170 0.011802367 0.011849808 0.010569760 -0.010355902 -0.005355858 -0.000101530 -0.005461168 0.003811538 -0.003308008 -0.001487015 -0.001811966 0.002047037 0.003888174 0.001794156 -0.002893053 -0.003799621 -0.004440516 0.002564136 0.001615241 0.005668957 0.001103801 0.005329726 0.000501205 0.001089377 0.000883588 0.000633198 -0.001943991 -0.000687254 -0.000545149 -0.000486041 -0.002054413 0.000736126 0.001171354 0.000210729 -0.000811784 0.000467248 0.001832144 0.001655094 -0.000086169 0.001759494 0.000494961 -0.000340794 -0.002421928 -0.001193166 0.001729364 0.000872353 0.001908740 0.000162202 -0.000419259 -0.000816716 -0.000222082 -0.000067289 -0.001355178 -0.001087679 0.000507404 -0.001150998 -0.000308471 -0.000139938 0.000146397 0.000461248 -0.000335776 0.001083699 0.000884957 0.001227686 0.001220395 0.000425445 0.001011709 -0.000452582 -0.000594957 -0.001067842 -0.001290405 0.000218045 -0.000334273 0.015506757 0.005350564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96759747136 -2044.96759984476 -0.000002373404 -2044.96759985200 -0.000000007236 -2044.96759986226 -0.000000010257 -2044.96759986283 -0.000000000572 -2044.96759986293 -0.000000000106 -2044.96759986308 -0.000000000152 -2044.96759986322 -0.000000000134 -2044.96759986 8 2.038166214605e+03 -1.015615125575e+04 3.398843394456e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT226159.200S Tue Jul 6 04:23:07 2021 -1.46285467e+00 -6.03004928e-01 4.86954852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9675999 8.26E-9 6.436E-6 -18.3597458,4.9626178,13.397128,-16.272414,-11.7256542,5.3632712 C01 [X(C19H17Cl2N3O3)] -1.2292075 -0.8330983 -0.7319017 0.000001576 -0.000014665 -0.000005580 0.000000935 0.000006898 -0.000004822 0.000006014 -0.000001457 -0.000009767 0.000001257 0.000004432 0.000003426 0.000001691 -0.000011094 -0.000003487 -0.000005640 0.000002991 0.000007274 -0.000003470 0.000001728 0.000012600 0.000000534 -0.000003512 0.000004860 -0.000004132 0.000003912 0.000005693 -0.000002699 0.000008856 0.000004350 -0.000000490 -0.000009031 0.000011302 -0.000003221 0.000012615 -0.000002240 -0.000002902 -0.000002262 0.000001511 -0.000000794 0.000006856 -0.000013170 0.000001836 -0.000009374 -0.000000888 0.000000059 0.000000192 0.000003471 0.000000518 -0.000010408 -0.000003523 -0.000000260 -0.000001536 0.000001971 -0.000000786 -0.000006472 -0.000001279 0.000000751 -0.000006835 0.000010019 0.000002439 0.000006647 0.000014329 0.000002414 -0.000005091 -0.000002313 0.000000073 -0.000001451 -0.000008493 -0.000000369 -0.000007499 0.000001132 0.000002024 0.000003942 -0.000007728 0.000001469 -0.000002839 0.000001138 -0.000001483 0.000001629 -0.000005813 0.000000145 0.000007395 -0.000001198 -0.000000437 -0.000008046 0.000008342 -0.000000508 -0.000003617 0.000012402 -0.000000303 0.000016243 0.000001978 -0.000000043 0.000011543 -0.000003169 0.000001392 0.000004844 -0.000013655 0.000000523 0.000013693 -0.000012252 0.000001558 0.000007896 -0.000013364 -0.000001205 0.000005826 0.000006749 0.000001602 -0.000015828 -0.000005358 -0.000000432 0.000001616 0.000003838 0.000000143 -0.000007334 0.000002132 -0.000002205 0.000006462 0.000015178 0.000001291 0.000000232 -0.000011202 0.000000301 -0.000010936 0.000004430 0.000001073 0.000007028 -0.000012155 -0.000000240 -0.000004187 0.000003331 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization difenoconazole_RR CONF83 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF83 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 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF83/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7698 1.7674 1.4269 1.4541 1.4194 1.4379 1.384 1.3948 1.3631 1.4519 1.3442 1.3208 1.3267 1.3631 1.543 1.5334 1.5184 1.5112 1.0953 1.0873 1.0886 1.0885 1.0957 1.4021 1.3982 1.0923 1.0934 1.0929 1.3895 1.3902 1.0815 1.3915 1.0819 1.3916 1.0819 1.0779 1.0788 1.3926 1.3893 1.3916 1.0829 1.394 1.0828 1.3924 1.0823 1.3905 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 3.0473 -113.3744 123.8427 -23.7904 -146.822 91.952 20.798 139.9738 -98.9924 -35.0911 -155.5376 83.5886 -155.4545 27.3107 57.5683 -126.0764 -173.5116 -0.8001 89.5277 -148.9667 -30.9216 -81.8173 39.6883 157.7334 1.0238 -179.7375 173.3089 -7.4525 0.3418 -179.1397 -0.7535 -179.953 0.2437 179.7156 48.8369 -71.3052 169.2865 -67.0826 172.7753 53.367 171.2783 51.1362 -68.2721 52.8212 -128.2877 170.4854 -10.6234 -70.4464 108.4448 35.1504 151.4731 -82.741 153.7368 -89.9406 35.8453 -79.3174 37.0052 162.7911 -61.814 178.9825 59.0107 -175.8524 64.9441 -55.0277 57.7267 -61.4768 178.5513 -0.6603 179.707 -179.5762 0.7911 -179.5295 0.3424 -0.557 179.3149 179.8963 -0.2254 -0.4493 179.429 -0.015 179.7988 -179.8862 -0.0725 -177.4808 -0.1625 2.6392 179.9575 177.5016 0.3878 -2.3111 -179.4249 176.7038 -3.4483 0.4785 -179.6736 -176.4206 3.5975 -0.0845 179.9336 -0.4397 -179.967 179.7129 0.1857 -0.3375 -179.9809 179.6442 0.0008 -179.9332 0.0176 -0.4077 179.5431 -179.6752 0.3741 -0.0332 -179.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00174 0.00261 0.00453 0.00545 0.00613 0.00826 0.00928 0.01182 0.01334 0.01685 0.01723 0.01753 0.01829 0.01838 0.02082 0.02130 0.02343 0.02379 0.02466 0.02539 0.02648 0.02733 0.02783 0.02908 0.03000 0.03117 0.03482 0.03683 0.03704 0.04189 0.04237 0.04409 0.04456 0.04704 0.05217 0.05329 0.05836 0.06122 0.07116 0.07288 0.08402 0.08871 0.09206 0.09978 0.10379 0.10729 0.11109 0.11157 0.11206 0.11439 0.11541 0.11557 0.11697 0.11973 0.12171 0.12298 0.12375 0.14720 0.14791 0.15315 0.15558 0.15907 0.17440 0.17522 0.17679 0.18181 0.19272 0.19359 0.19774 0.20369 0.21024 0.21273 0.22050 0.22360 0.22518 0.23416 0.24004 0.24524 0.25022 0.25094 0.25437 0.27690 0.28701 0.29493 0.29903 0.30293 0.30597 0.31920 0.32961 0.33248 0.33533 0.33569 0.34134 0.34376 0.34553 0.34742 0.34953 0.35162 0.35938 0.35960 0.36040 0.36198 0.36283 0.36360 0.36479 0.36574 0.37137 0.37526 0.37967 0.38579 0.39772 0.40683 0.41232 0.41761 0.42757 0.44498 0.46346 0.46587 0.46758 0.48664 0.48731 0.49798 0.50989 0.51985 0.54889 Angle between quadratic step and forces= 66.96 degrees. 1 2 0.00006085 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34438 3.33997 2.69647 2.74786 2.68222 2.71730 2.61539 2.63585 2.57596 2.74369 2.54017 2.49588 2.50706 2.57584 2.91589 2.89763 2.86936 2.85576 2.06987 2.05461 2.05715 2.05706 2.07059 2.64953 2.64217 2.06411 2.06628 2.06527 2.62570 2.62704 2.04372 2.62964 2.04453 2.62968 2.04440 2.03685 2.03869 2.63160 2.62542 2.62967 2.04637 2.63435 2.04625 2.63134 2.04531 2.62774 2.04530 1.90263 1.87222 2.07971 2.14214 1.91026 2.22270 1.79068 1.79036 1.85625 1.94309 1.91835 1.87055 1.94548 1.92871 1.77117 1.91232 1.88958 2.02270 1.91964 1.93788 1.95280 1.88375 1.90083 1.92473 1.90082 1.90014 1.78394 1.88657 1.92626 1.98787 1.94562 1.92752 2.16650 2.07959 2.03695 1.93022 1.91292 1.92979 1.88837 1.90236 1.89943 2.13116 2.02106 2.13095 2.13907 2.06740 2.07671 2.08101 2.11301 2.08917 2.07411 2.10003 2.10904 2.02471 2.15326 2.10419 1.92792 2.14152 2.21366 2.00541 2.12455 2.15319 2.10856 2.05554 2.11729 2.08410 2.09647 2.10261 2.08565 2.09036 2.10718 2.07848 2.09921 2.10547 2.07699 2.09975 2.10643 2.07839 2.08097 2.12383 0.05318 -1.97876 2.16146 -0.41522 -2.56253 1.60487 0.36299 2.44300 -1.72774 -0.61246 -2.71464 1.45890 -2.71319 0.47666 1.00476 -2.20045 -3.02835 -0.01396 1.56255 -2.59996 -0.53968 -1.42798 0.69269 2.75297 0.01787 -3.13701 3.02481 -0.13007 0.00597 -3.12658 -0.01315 -3.14077 0.00425 3.13663 0.85237 -1.24451 2.95461 -1.17081 3.01550 0.93143 2.98937 0.89249 -1.19157 0.92190 -2.23904 2.97553 -0.18541 -1.22952 1.89272 0.61349 2.64370 -1.44410 2.68321 -1.56976 0.62562 -1.38435 0.64586 2.84124 -1.07886 3.12383 1.02993 -3.06920 1.13349 -0.96041 1.00752 -1.07297 3.11631 -0.01152 3.13648 -3.13420 0.01381 -3.13338 0.00598 -0.00972 3.12964 3.13978 -0.00393 -0.00784 3.13163 -0.00026 3.13808 -3.13961 -0.00127 -3.09762 -0.00284 0.04606 3.14085 3.09799 0.00677 -0.04034 -3.13156 3.08406 -0.06018 0.00835 -3.13590 -3.07912 0.06279 -0.00148 3.14043 -0.00767 -3.14102 3.13658 0.00324 -0.00589 -3.14126 3.13538 0.00001 -3.14043 0.00031 -0.00712 3.13362 -3.13592 0.00653 -0.00058 -3.14131 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00005 -0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00003 -0.00004 -0.00006 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00008 0.00008 -0.00000 -0.00000 -0.00006 -0.00005 0.00002 -0.00000 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 3.34438 3.33996 2.69649 2.74782 2.68222 2.71729 2.61538 2.63584 2.57596 2.74370 2.54019 2.49588 2.50706 2.57585 2.91589 2.89763 2.86937 2.85577 2.06987 2.05461 2.05714 2.05706 2.07059 2.64953 2.64217 2.06411 2.06628 2.06527 2.62570 2.62704 2.04372 2.62965 2.04453 2.62968 2.04440 2.03685 2.03869 2.63160 2.62542 2.62967 2.04637 2.63435 2.04625 2.63135 2.04531 2.62774 2.04530 1.90264 1.87223 2.07971 2.14215 1.91026 2.22268 1.79068 1.79036 1.85624 1.94309 1.91835 1.87055 1.94548 1.92870 1.77119 1.91233 1.88959 2.02268 1.91964 1.93787 1.95280 1.88376 1.90081 1.92476 1.90080 1.90013 1.78395 1.88657 1.92626 1.98786 1.94562 1.92753 2.16649 2.07959 2.03696 1.93022 1.91292 1.92978 1.88837 1.90235 1.89944 2.13116 2.02106 2.13095 2.13907 2.06739 2.07672 2.08101 2.11301 2.08916 2.07411 2.10003 2.10904 2.02471 2.15327 2.10420 1.92792 2.14152 2.21366 2.00540 2.12455 2.15319 2.10855 2.05555 2.11729 2.08410 2.09647 2.10261 2.08565 2.09036 2.10718 2.07848 2.09920 2.10548 2.07699 2.09975 2.10643 2.07839 2.08097 2.12383 0.05316 -1.97877 2.16145 -0.41518 -2.56247 1.60492 0.36299 2.44299 -1.72775 -0.61242 -2.71460 1.45893 -2.71323 0.47661 1.00477 -2.20044 -3.02831 -0.01397 1.56255 -2.59994 -0.53966 -1.42793 0.69278 2.75305 0.01787 -3.13701 3.02475 -0.13012 0.00599 -3.12658 -0.01313 -3.14076 0.00423 3.13663 0.85239 -1.24452 2.95460 -1.17078 3.01551 0.93144 2.98940 0.89250 -1.19157 0.92188 -2.23908 2.97550 -0.18545 -1.22955 1.89268 0.61345 2.64366 -1.44415 2.68318 -1.56980 0.62558 -1.38441 0.64580 2.84118 -1.07890 3.12379 1.02989 -3.06926 1.13344 -0.96047 1.00749 -1.07300 3.11627 -0.01155 3.13646 -3.13421 0.01379 -3.13337 0.00598 -0.00972 3.12963 3.13980 -0.00392 -0.00783 3.13163 -0.00025 3.13808 -3.13959 -0.00125 -3.09764 -0.00284 0.04605 3.14085 3.09800 0.00676 -0.04033 -3.13156 3.08406 -0.06020 0.00835 -3.13590 -3.07911 0.06280 -0.00147 3.14044 -0.00768 -3.14101 3.13658 0.00325 -0.00589 -3.14126 3.13538 0.00001 -3.14042 0.00031 -0.00712 3.13362 -3.13593 0.00652 -0.00058 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000237 0.000061 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.685490e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7698 1.7674 1.4269 1.4541 1.4194 1.4379 1.384 1.3948 1.3631 1.4519 1.3442 1.3208 1.3267 1.3631 1.543 1.5334 1.5184 1.5112 1.0953 1.0873 1.0886 1.0885 1.0957 1.4021 1.3982 1.0923 1.0934 1.0929 1.3895 1.3902 1.0815 1.3915 1.0819 1.3916 1.0819 1.0779 1.0788 1.3926 1.3893 1.3916 1.0829 1.394 1.0828 1.3924 1.0823 1.3905 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0126 107.2702 119.1585 122.7355 109.4499 127.3513 102.5981 102.5798 106.3555 111.3309 109.9131 107.1747 111.4675 110.5067 101.4808 109.5678 108.2651 115.8923 109.9872 111.0322 111.887 107.9308 108.9093 110.2792 108.9089 108.8698 102.2125 108.0923 110.3664 113.8965 111.4759 110.4388 124.1311 119.1515 116.7087 110.5934 109.6021 110.5685 108.1957 108.997 108.8296 122.1063 115.7981 122.0946 122.5598 118.453 118.987 119.2331 121.0664 119.7005 118.8377 120.3229 120.8391 116.0075 123.3729 120.5614 110.4619 122.7 126.8331 114.9013 121.7279 123.3687 120.8113 117.774 121.3116 119.4103 120.1191 120.4704 119.4988 119.7687 120.7325 119.0879 120.2756 120.6348 119.0025 120.3069 120.6896 119.0828 119.2307 121.6865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 3.0473 -113.3744 123.8427 -23.7904 -146.822 91.952 20.798 139.9738 -98.9924 -35.0911 -155.5376 83.5886 -155.4545 27.3107 57.5683 -126.0764 -173.5116 -0.8001 89.5277 -148.9667 -30.9216 -81.8173 39.6883 157.7334 1.0238 -179.7375 173.3089 -7.4525 0.3418 -179.1397 -0.7535 -179.953 0.2437 179.7156 48.8369 -71.3052 169.2865 -67.0826 172.7753 53.367 171.2783 51.1362 -68.2721 52.8212 -128.2877 170.4854 -10.6234 -70.4464 108.4448 35.1504 151.4731 -82.741 153.7368 -89.9406 35.8453 -79.3174 37.0052 162.7911 -61.814 178.9825 59.0107 -175.8524 64.9441 -55.0277 57.7267 -61.4768 178.5513 -0.6603 179.707 -179.5762 0.7911 -179.5295 0.3424 -0.557 179.3149 179.8963 -0.2254 -0.4493 179.429 -0.015 179.7988 -179.8862 -0.0725 -177.4808 -0.1625 2.6392 179.9575 177.5016 0.3878 -2.3111 -179.4249 176.7038 -3.4483 0.4785 -179.6736 -176.4206 3.5975 -0.0845 179.9336 -0.4397 -179.967 179.7129 0.1857 -0.3375 -179.9809 179.6442 0.0008 -179.9332 0.0176 -0.4077 179.5431 -179.6752 0.3741 -0.0332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 739 A 712 A 712 1142 739 105 105 2674.2166004580 44 44 44 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 -0.0515988372 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.616074 0.000000 3.060333 10.957187 0.000000 4.607929 10.227798 2.278450 0.000000 5.026564 5.912830 6.383570 6.368673 0.000000 4.363248 12.621231 2.828716 2.915146 7.844770 0.000000 5.676390 13.127824 3.766838 3.154398 8.737388 1.363140 0.000000 5.757162 14.606689 4.033373 4.585503 9.842238 2.194036 2.262398 0.000000 3.211319 10.295359 1.426912 1.419370 5.728388 2.481776 3.313426 4.325235 0.000000 4.480361 11.351689 1.454102 2.301500 7.368190 3.363553 3.853730 4.087163 2.345716 0.000000 3.433396 11.306595 2.453324 2.385154 6.423310 1.451899 2.471164 3.599532 1.543024 3.403642 0.000000 5.109782 10.396177 2.301927 1.437932 6.937291 3.767856 3.957618 4.919206 2.300890 1.518398 3.529533 0.000000 2.781282 8.983070 2.424396 2.441070 4.195544 3.817675 4.704404 5.758272 1.533361 3.470792 2.527810 3.214024 0.000000 4.956486 11.517866 2.422829 3.662368 7.788796 4.737098 5.285802 5.120037 3.597812 1.511205 4.757703 2.567741 4.372212 0.000000 1.769772 9.028139 3.023057 3.765407 3.632764 4.523630 5.631511 6.337154 2.594137 4.306597 3.239737 4.395311 1.402071 4.937442 0.000000 4.047155 7.834457 3.551532 2.745804 3.688194 4.788846 5.411380 6.804710 2.528791 4.251236 3.505200 3.498713 1.398178 5.113447 2.383878 0.000000 2.683847 8.018660 4.340573 4.873806 2.353902 5.853717 6.920582 7.714723 3.871517 5.534163 4.504168 5.467253 2.442652 6.015270 1.389460 2.769718 0.000000 4.545185 6.627595 4.732886 4.129341 2.443518 6.065090 6.741148 8.109799 3.830809 5.494780 4.702783 4.770457 2.445322 6.167409 2.777706 1.390169 2.417037 0.000000 3.993060 6.743243 5.040063 5.009990 1.384004 6.507646 7.393383 8.498952 4.346457 6.029929 5.102201 5.613401 2.814128 6.551682 2.399063 2.394823 1.391548 1.391567 0.000000 4.453339 13.562483 3.050969 3.885273 8.605948 1.344203 2.210272 1.326677 3.291945 3.522291 2.506596 4.386303 4.612608 4.625951 5.069836 5.760630 6.438214 7.004042 7.283797 0.000000 6.318633 14.296805 4.319023 4.148614 9.843651 2.094739 1.320761 1.363078 4.254559 4.205936 3.495288 4.625731 5.727863 5.451720 6.550290 6.551999 7.897140 7.899681 8.485924 2.098994 0.000000 6.272889 4.519791 7.249376 6.973915 1.394831 8.807457 9.581552 10.824198 6.571654 8.051003 7.402010 7.427690 5.074874 8.402689 4.768319 4.258239 3.601152 2.884861 2.396280 9.640932 10.723207 0.000000 6.651652 4.024260 7.238236 6.994051 2.423780 9.121347 9.854961 11.032781 6.730522 7.843129 7.793912 7.183655 5.321498 7.995595 5.149297 4.463730 4.138707 3.237642 3.013773 9.903581 10.939695 1.392584 0.000000 7.368026 4.025972 8.414854 7.937014 2.383644 9.713789 10.419429 11.806131 7.600226 9.229264 8.283958 8.511564 6.123469 9.681016 5.865494 5.208232 4.690408 3.825373 3.478680 10.630870 11.621035 1.389310 2.424953 0.000000 8.022951 2.730428 8.408041 7.978677 3.686515 10.289327 10.927743 12.200017 7.883881 8.873707 8.986259 8.087162 6.539174 8.974898 6.492012 5.546642 5.520599 4.356256 4.342503 11.117865 12.029189 2.403945 1.391562 2.798069 0.000000 8.630635 2.730884 9.447001 8.825161 3.662477 10.825151 11.447155 12.910901 8.645503 10.127437 9.421273 9.295186 7.213570 10.511809 7.078743 6.169046 5.949401 4.815925 4.681760 11.777241 12.659774 2.404343 2.799556 1.394040 2.430353 0.000000 8.897391 1.767434 9.424759 8.825533 4.145577 11.068266 11.662909 13.073501 8.751957 9.949351 9.717814 9.086476 7.373364 10.176763 7.326210 6.294713 6.274360 5.015185 5.007734 11.980309 12.830238 2.752360 2.399866 2.399305 1.392447 1.390538 0.000000 5.030860 12.349352 2.076661 2.706483 8.283113 2.954433 3.234467 3.195557 2.848728 1.095329 3.460452 2.154585 4.219388 2.161392 5.062694 5.050707 6.369137 6.362909 6.920703 2.922260 3.316044 9.013654 8.871789 10.150183 9.907255 11.074594 10.946083 0.000000 2.721343 11.465209 2.808213 3.330760 6.195906 2.064491 3.284352 3.949386 2.173932 4.030418 1.087254 4.374734 2.702145 5.208783 2.913252 3.853206 4.131625 4.850656 4.954030 2.698498 4.132801 7.318711 7.822213 8.196299 9.093466 9.423170 9.805626 4.142154 0.000000 4.181741 11.046111 3.368780 2.567445 6.370923 2.077849 2.609622 4.249390 2.157461 4.171691 1.088594 3.936760 2.819121 5.589973 3.663087 3.415865 4.741156 4.550796 5.104461 3.332362 3.839302 7.272678 7.764074 8.007478 8.892602 9.112844 9.494646 4.231055 1.769955 0.000000 6.150204 10.930357 3.251186 2.055422 7.858894 4.182834 4.018016 5.069230 3.207680 2.197626 4.201043 1.088548 4.204070 3.113920 5.444923 4.331541 6.501706 5.592887 6.555311 4.804511 4.572461 8.255075 7.964449 9.279244 8.759823 9.979122 9.725315 2.420791 5.152312 4.478884 0.000000 5.194299 9.480277 2.753668 2.089231 6.357221 4.683643 4.983018 5.939325 2.757130 2.173552 4.195631 1.095711 3.153075 2.700783 4.258628 3.172575 5.123383 4.256009 5.112939 5.303852 5.704416 6.711811 6.319514 7.837369 7.158841 8.536992 8.216880 3.060486 4.926961 4.557251 1.794029 0.000000 4.834406 12.287473 2.697250 4.402229 8.248297 4.865172 5.544101 4.935021 4.069317 2.153601 5.018766 3.499012 4.865944 1.092279 5.196582 5.803423 6.306389 6.826404 7.034796 4.458877 5.528903 8.977313 8.627782 10.280689 9.676077 11.181979 10.891591 2.492306 5.297702 5.971251 4.055952 3.727087 0.000000 6.042129 11.949073 3.369549 4.164517 8.634569 5.373792 5.691071 5.528255 4.406703 2.141970 5.542932 2.862217 5.251749 1.093427 5.940038 5.833673 6.988444 6.901840 7.410137 5.264656 5.743711 9.137203 8.627610 10.399702 9.497236 11.139607 10.713190 2.501717 6.109845 6.299550 3.038458 2.993461 1.770465 0.000000 4.761617 10.613683 2.674948 3.863828 7.054099 5.333822 5.982924 6.011150 3.715891 2.153753 5.065803 2.802698 4.101091 1.092893 4.549309 4.713109 5.443626 5.588687 5.900984 5.354282 6.315053 7.592542 7.089983 8.906763 8.044952 9.691368 9.290266 3.069191 5.438815 5.845436 3.508356 2.504321 1.778949 1.778027 0.000000 4.914576 8.021970 3.793418 2.323202 4.570836 4.764755 5.119574 6.735334 2.688568 4.170238 3.652992 3.091119 2.136677 5.144350 3.365180 1.081491 3.851193 2.135270 3.372226 5.845322 6.288783 4.927940 5.016439 5.765717 5.917691 6.573128 6.621586 4.884217 4.261381 3.408185 3.713685 2.819486 5.962048 5.700406 4.852506 0.000000 2.798534 8.334656 5.049060 5.855975 2.553133 6.553256 7.708558 8.304507 4.749326 6.304914 5.257617 6.402145 3.423713 6.657354 2.156992 3.851607 1.081916 3.393416 2.144489 6.996364 8.615981 3.880031 4.486873 4.907799 5.868230 6.198444 6.582138 7.119423 4.708692 5.560957 7.460648 6.062581 6.810294 7.670674 6.060550 4.933073 0.000000 5.626902 5.793771 5.630263 4.719165 2.717288 6.870850 7.404388 8.932352 4.678546 6.233123 5.543775 5.311412 3.419290 6.892737 3.859498 2.149788 3.400987 1.081852 2.156468 7.888182 8.603584 2.635703 2.913885 3.342210 3.770765 4.118271 4.278747 7.097292 5.787258 5.256067 6.000885 4.716327 7.641376 7.522693 6.286104 2.460501 4.290642 0.000000 3.789939 13.534340 2.977240 4.361653 8.350302 2.129347 3.236174 2.153215 3.467035 3.712403 2.821365 4.779621 4.574008 4.578715 4.739199 5.862595 6.075156 7.000418 7.079636 1.077856 3.156120 9.463700 9.736966 10.502052 11.006772 11.695342 11.905227 3.307933 2.637378 3.789077 5.364725 5.562982 4.219897 5.353093 5.212737 6.131335 6.493706 7.964879 0.000000 7.390391 15.026937 5.260720 4.871471 10.782562 3.135114 2.099267 2.153950 5.185464 4.946225 4.485563 5.248299 6.667968 6.131283 7.565657 7.387575 8.901663 8.749677 9.422325 3.140607 1.078828 11.606327 11.791812 12.475582 12.829036 13.468307 13.615072 3.985248 5.173051 4.700203 4.985314 6.343016 6.243290 6.259969 7.047559 7.011332 9.652001 9.384976 4.169268 0.000000 6.051293 4.883773 6.501503 6.471306 2.664039 8.610811 9.386686 10.411902 6.167933 7.056953 7.348916 6.506695 4.824787 7.077836 4.636591 4.131956 3.764871 3.119356 2.873467 9.297512 10.395942 2.150673 1.082892 3.402170 2.153460 3.882381 3.387497 8.115887 7.387831 7.455054 7.325226 5.603707 7.682726 7.709222 6.129468 4.729465 4.141144 3.066124 9.090349 11.259441 0.000000 7.368931 4.889053 8.645338 8.165653 2.594526 9.682787 10.402621 11.810826 7.745320 9.567883 8.236166 8.893581 6.279701 10.133182 5.948226 5.453569 4.768445 4.125857 3.681521 10.617115 11.623741 2.143958 3.400227 1.082830 3.880771 2.158398 3.388512 10.428438 8.066932 7.890675 9.677082 8.325618 10.685952 10.906630 9.427557 6.048383 4.908986 3.754766 10.482966 12.488401 4.286917 0.000000 8.518813 2.869393 8.659066 8.260654 4.569468 10.708684 11.312649 12.525308 8.256727 8.977308 9.474920 8.185620 7.006593 8.932592 7.030511 6.037712 6.166164 4.991626 5.071720 11.492162 12.361956 3.388687 2.150943 3.880382 1.082334 3.409319 2.155522 10.031176 9.644531 9.443970 8.800366 7.185086 9.659465 9.359350 7.961900 6.323979 6.534438 4.432418 11.388996 13.131614 2.486361 4.963099 0.000000 9.510341 2.871916 10.380006 9.660547 4.534260 11.601761 12.183077 13.724583 9.506917 11.075922 10.191306 10.202176 8.090247 11.520932 7.967581 7.021640 6.834037 5.686618 5.578269 12.597313 13.425594 3.388534 3.881871 2.153501 3.409992 1.082328 2.154371 11.995096 10.185719 9.803909 10.852980 9.478263 12.199827 12.145377 10.724826 7.376522 7.052801 4.945342 12.541669 14.214496 4.964706 2.493580 4.301567 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4113470 0.0619327 0.0594591 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= 712 RedAO= T EigKep= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-07 NBFU= 709 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= 714 713 713 713 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96759986282 -2044.96759986284 -0.000000000025 -2044.96759986 2 2.038166214433e+03 -1.015615125458e+04 3.398843393455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.48D+02 8.47D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.58D+01 9.30D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.02D-01 4.60D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.02D-03 2.48D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.74D-06 2.35D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.59D-08 1.03D-05. 61 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.36D-11 2.96D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.90D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 852 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 484.523 20.661 365.281 36.048 15.951 322.454 487.609 24.172 397.614 43.807 22.769 349.167 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88757.800S Tue Jul 6 05:55:42 2021 -1.46285452e+00 -6.03005162e-01 4.86954986e-01 4.84522968e+02 2.06606684e+01 3.65281304e+02 3.60484428e+01 1.59511912e+01 3.22454471e+02 -11.7045 -1.1795 0.0018 0.0021 0.0022 2.7496 10.4197 19.4176 25.0446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1264 19.1207 25.0044 32.8822 42.1062 53.9015 67.1266 86.1946 103.6905 115.7835 136.5529 163.3635 175.4794 182.5584 188.1826 232.9030 246.8521 252.7682 272.0989 290.7779 320.5546 340.6890 357.8842 382.1165 401.7576 411.4409 423.2934 426.9475 461.7770 467.6619 485.4729 515.4392 532.2622 579.1831 603.6897 630.6960 643.7399 648.6687 666.7168 675.4247 689.3434 700.2690 717.8416 732.7212 750.2618 806.7673 819.8013 824.2969 841.8137 858.7015 861.1475 883.5050 883.9453 892.5411 907.3922 908.7749 915.8740 925.4005 962.5596 963.1587 981.4007 981.9690 987.0811 1019.6621 1024.9857 1030.4315 1055.9631 1068.4674 1087.9334 1089.3356 1123.4468 1126.4326 1140.2666 1162.7913 1163.2145 1176.1166 1186.4988 1204.5425 1210.4435 1231.1561 1240.0707 1251.7072 1257.4047 1286.0696 1289.2722 1309.1426 1316.3141 1323.0971 1330.7774 1345.5802 1368.8642 1388.0300 1399.1480 1403.4256 1419.5204 1421.5764 1429.9268 1462.2450 1469.1390 1479.3070 1480.3208 1496.2563 1501.9247 1512.7098 1537.4217 1599.7076 1618.4072 1623.6759 1637.6003 3026.2357 3033.8525 3036.6046 3104.5737 3108.7826 3115.0999 3137.1428 3172.7981 3195.1959 3197.2216 3203.0456 3208.9579 3209.0587 3210.1484 3215.6818 3261.3578 3275.2585 7.9813 6.1305 5.5818 5.5729 6.1206 4.8166 6.0171 5.0187 6.4374 6.2070 3.3711 4.9699 5.7001 9.4073 8.0029 1.3030 4.7532 4.2282 6.2474 5.8570 7.4918 5.5949 4.3408 5.7349 3.6610 3.5393 5.0279 2.9895 3.2278 4.2239 3.0442 3.4901 5.3924 4.6225 3.5593 5.2535 4.5486 6.0565 6.0559 3.6439 3.7929 6.8955 4.9818 3.7813 3.9029 5.9096 4.7211 1.2679 1.5029 1.9214 2.4432 1.5820 1.5669 2.8580 1.6006 4.5392 4.4867 2.4562 1.3783 1.5617 1.7685 1.4545 2.2499 5.3959 3.6741 6.1744 3.1370 2.6903 2.9458 2.5568 2.0850 1.2942 2.8639 1.7086 1.9884 1.9228 1.1899 2.2709 3.2414 2.5938 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389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF8 #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 difenoconazole_RR CONF83 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 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 739 A 712 A 712 1142 739 105 105 2674.2166004580 44 44 44 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 -0.0515988372 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.616074 0.000000 3.060333 10.957187 0.000000 4.607929 10.227798 2.278450 0.000000 5.026564 5.912830 6.383570 6.368673 0.000000 4.363248 12.621231 2.828716 2.915146 7.844770 0.000000 5.676390 13.127824 3.766838 3.154398 8.737388 1.363140 0.000000 5.757162 14.606689 4.033373 4.585503 9.842238 2.194036 2.262398 0.000000 3.211319 10.295359 1.426912 1.419370 5.728388 2.481776 3.313426 4.325235 0.000000 4.480361 11.351689 1.454102 2.301500 7.368190 3.363553 3.853730 4.087163 2.345716 0.000000 3.433396 11.306595 2.453324 2.385154 6.423310 1.451899 2.471164 3.599532 1.543024 3.403642 0.000000 5.109782 10.396177 2.301927 1.437932 6.937291 3.767856 3.957618 4.919206 2.300890 1.518398 3.529533 0.000000 2.781282 8.983070 2.424396 2.441070 4.195544 3.817675 4.704404 5.758272 1.533361 3.470792 2.527810 3.214024 0.000000 4.956486 11.517866 2.422829 3.662368 7.788796 4.737098 5.285802 5.120037 3.597812 1.511205 4.757703 2.567741 4.372212 0.000000 1.769772 9.028139 3.023057 3.765407 3.632764 4.523630 5.631511 6.337154 2.594137 4.306597 3.239737 4.395311 1.402071 4.937442 0.000000 4.047155 7.834457 3.551532 2.745804 3.688194 4.788846 5.411380 6.804710 2.528791 4.251236 3.505200 3.498713 1.398178 5.113447 2.383878 0.000000 2.683847 8.018660 4.340573 4.873806 2.353902 5.853717 6.920582 7.714723 3.871517 5.534163 4.504168 5.467253 2.442652 6.015270 1.389460 2.769718 0.000000 4.545185 6.627595 4.732886 4.129341 2.443518 6.065090 6.741148 8.109799 3.830809 5.494780 4.702783 4.770457 2.445322 6.167409 2.777706 1.390169 2.417037 0.000000 3.993060 6.743243 5.040063 5.009990 1.384004 6.507646 7.393383 8.498952 4.346457 6.029929 5.102201 5.613401 2.814128 6.551682 2.399063 2.394823 1.391548 1.391567 0.000000 4.453339 13.562483 3.050969 3.885273 8.605948 1.344203 2.210272 1.326677 3.291945 3.522291 2.506596 4.386303 4.612608 4.625951 5.069836 5.760630 6.438214 7.004042 7.283797 0.000000 6.318633 14.296805 4.319023 4.148614 9.843651 2.094739 1.320761 1.363078 4.254559 4.205936 3.495288 4.625731 5.727863 5.451720 6.550290 6.551999 7.897140 7.899681 8.485924 2.098994 0.000000 6.272889 4.519791 7.249376 6.973915 1.394831 8.807457 9.581552 10.824198 6.571654 8.051003 7.402010 7.427690 5.074874 8.402689 4.768319 4.258239 3.601152 2.884861 2.396280 9.640932 10.723207 0.000000 6.651652 4.024260 7.238236 6.994051 2.423780 9.121347 9.854961 11.032781 6.730522 7.843129 7.793912 7.183655 5.321498 7.995595 5.149297 4.463730 4.138707 3.237642 3.013773 9.903581 10.939695 1.392584 0.000000 7.368026 4.025972 8.414854 7.937014 2.383644 9.713789 10.419429 11.806131 7.600226 9.229264 8.283958 8.511564 6.123469 9.681016 5.865494 5.208232 4.690408 3.825373 3.478680 10.630870 11.621035 1.389310 2.424953 0.000000 8.022951 2.730428 8.408041 7.978677 3.686515 10.289327 10.927743 12.200017 7.883881 8.873707 8.986259 8.087162 6.539174 8.974898 6.492012 5.546642 5.520599 4.356256 4.342503 11.117865 12.029189 2.403945 1.391562 2.798069 0.000000 8.630635 2.730884 9.447001 8.825161 3.662477 10.825151 11.447155 12.910901 8.645503 10.127437 9.421273 9.295186 7.213570 10.511809 7.078743 6.169046 5.949401 4.815925 4.681760 11.777241 12.659774 2.404343 2.799556 1.394040 2.430353 0.000000 8.897391 1.767434 9.424759 8.825533 4.145577 11.068266 11.662909 13.073501 8.751957 9.949351 9.717814 9.086476 7.373364 10.176763 7.326210 6.294713 6.274360 5.015185 5.007734 11.980309 12.830238 2.752360 2.399866 2.399305 1.392447 1.390538 0.000000 5.030860 12.349352 2.076661 2.706483 8.283113 2.954433 3.234467 3.195557 2.848728 1.095329 3.460452 2.154585 4.219388 2.161392 5.062694 5.050707 6.369137 6.362909 6.920703 2.922260 3.316044 9.013654 8.871789 10.150183 9.907255 11.074594 10.946083 0.000000 2.721343 11.465209 2.808213 3.330760 6.195906 2.064491 3.284352 3.949386 2.173932 4.030418 1.087254 4.374734 2.702145 5.208783 2.913252 3.853206 4.131625 4.850656 4.954030 2.698498 4.132801 7.318711 7.822213 8.196299 9.093466 9.423170 9.805626 4.142154 0.000000 4.181741 11.046111 3.368780 2.567445 6.370923 2.077849 2.609622 4.249390 2.157461 4.171691 1.088594 3.936760 2.819121 5.589973 3.663087 3.415865 4.741156 4.550796 5.104461 3.332362 3.839302 7.272678 7.764074 8.007478 8.892602 9.112844 9.494646 4.231055 1.769955 0.000000 6.150204 10.930357 3.251186 2.055422 7.858894 4.182834 4.018016 5.069230 3.207680 2.197626 4.201043 1.088548 4.204070 3.113920 5.444923 4.331541 6.501706 5.592887 6.555311 4.804511 4.572461 8.255075 7.964449 9.279244 8.759823 9.979122 9.725315 2.420791 5.152312 4.478884 0.000000 5.194299 9.480277 2.753668 2.089231 6.357221 4.683643 4.983018 5.939325 2.757130 2.173552 4.195631 1.095711 3.153075 2.700783 4.258628 3.172575 5.123383 4.256009 5.112939 5.303852 5.704416 6.711811 6.319514 7.837369 7.158841 8.536992 8.216880 3.060486 4.926961 4.557251 1.794029 0.000000 4.834406 12.287473 2.697250 4.402229 8.248297 4.865172 5.544101 4.935021 4.069317 2.153601 5.018766 3.499012 4.865944 1.092279 5.196582 5.803423 6.306389 6.826404 7.034796 4.458877 5.528903 8.977313 8.627782 10.280689 9.676077 11.181979 10.891591 2.492306 5.297702 5.971251 4.055952 3.727087 0.000000 6.042129 11.949073 3.369549 4.164517 8.634569 5.373792 5.691071 5.528255 4.406703 2.141970 5.542932 2.862217 5.251749 1.093427 5.940038 5.833673 6.988444 6.901840 7.410137 5.264656 5.743711 9.137203 8.627610 10.399702 9.497236 11.139607 10.713190 2.501717 6.109845 6.299550 3.038458 2.993461 1.770465 0.000000 4.761617 10.613683 2.674948 3.863828 7.054099 5.333822 5.982924 6.011150 3.715891 2.153753 5.065803 2.802698 4.101091 1.092893 4.549309 4.713109 5.443626 5.588687 5.900984 5.354282 6.315053 7.592542 7.089983 8.906763 8.044952 9.691368 9.290266 3.069191 5.438815 5.845436 3.508356 2.504321 1.778949 1.778027 0.000000 4.914576 8.021970 3.793418 2.323202 4.570836 4.764755 5.119574 6.735334 2.688568 4.170238 3.652992 3.091119 2.136677 5.144350 3.365180 1.081491 3.851193 2.135270 3.372226 5.845322 6.288783 4.927940 5.016439 5.765717 5.917691 6.573128 6.621586 4.884217 4.261381 3.408185 3.713685 2.819486 5.962048 5.700406 4.852506 0.000000 2.798534 8.334656 5.049060 5.855975 2.553133 6.553256 7.708558 8.304507 4.749326 6.304914 5.257617 6.402145 3.423713 6.657354 2.156992 3.851607 1.081916 3.393416 2.144489 6.996364 8.615981 3.880031 4.486873 4.907799 5.868230 6.198444 6.582138 7.119423 4.708692 5.560957 7.460648 6.062581 6.810294 7.670674 6.060550 4.933073 0.000000 5.626902 5.793771 5.630263 4.719165 2.717288 6.870850 7.404388 8.932352 4.678546 6.233123 5.543775 5.311412 3.419290 6.892737 3.859498 2.149788 3.400987 1.081852 2.156468 7.888182 8.603584 2.635703 2.913885 3.342210 3.770765 4.118271 4.278747 7.097292 5.787258 5.256067 6.000885 4.716327 7.641376 7.522693 6.286104 2.460501 4.290642 0.000000 3.789939 13.534340 2.977240 4.361653 8.350302 2.129347 3.236174 2.153215 3.467035 3.712403 2.821365 4.779621 4.574008 4.578715 4.739199 5.862595 6.075156 7.000418 7.079636 1.077856 3.156120 9.463700 9.736966 10.502052 11.006772 11.695342 11.905227 3.307933 2.637378 3.789077 5.364725 5.562982 4.219897 5.353093 5.212737 6.131335 6.493706 7.964879 0.000000 7.390391 15.026937 5.260720 4.871471 10.782562 3.135114 2.099267 2.153950 5.185464 4.946225 4.485563 5.248299 6.667968 6.131283 7.565657 7.387575 8.901663 8.749677 9.422325 3.140607 1.078828 11.606327 11.791812 12.475582 12.829036 13.468307 13.615072 3.985248 5.173051 4.700203 4.985314 6.343016 6.243290 6.259969 7.047559 7.011332 9.652001 9.384976 4.169268 0.000000 6.051293 4.883773 6.501503 6.471306 2.664039 8.610811 9.386686 10.411902 6.167933 7.056953 7.348916 6.506695 4.824787 7.077836 4.636591 4.131956 3.764871 3.119356 2.873467 9.297512 10.395942 2.150673 1.082892 3.402170 2.153460 3.882381 3.387497 8.115887 7.387831 7.455054 7.325226 5.603707 7.682726 7.709222 6.129468 4.729465 4.141144 3.066124 9.090349 11.259441 0.000000 7.368931 4.889053 8.645338 8.165653 2.594526 9.682787 10.402621 11.810826 7.745320 9.567883 8.236166 8.893581 6.279701 10.133182 5.948226 5.453569 4.768445 4.125857 3.681521 10.617115 11.623741 2.143958 3.400227 1.082830 3.880771 2.158398 3.388512 10.428438 8.066932 7.890675 9.677082 8.325618 10.685952 10.906630 9.427557 6.048383 4.908986 3.754766 10.482966 12.488401 4.286917 0.000000 8.518813 2.869393 8.659066 8.260654 4.569468 10.708684 11.312649 12.525308 8.256727 8.977308 9.474920 8.185620 7.006593 8.932592 7.030511 6.037712 6.166164 4.991626 5.071720 11.492162 12.361956 3.388687 2.150943 3.880382 1.082334 3.409319 2.155522 10.031176 9.644531 9.443970 8.800366 7.185086 9.659465 9.359350 7.961900 6.323979 6.534438 4.432418 11.388996 13.131614 2.486361 4.963099 0.000000 9.510341 2.871916 10.380006 9.660547 4.534260 11.601761 12.183077 13.724583 9.506917 11.075922 10.191306 10.202176 8.090247 11.520932 7.967581 7.021640 6.834037 5.686618 5.578269 12.597313 13.425594 3.388534 3.881871 2.153501 3.409992 1.082328 2.154371 11.995096 10.185719 9.803909 10.852980 9.478263 12.199827 12.145377 10.724826 7.376522 7.052801 4.945342 12.541669 14.214496 4.964706 2.493580 4.301567 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4113470 0.0619327 0.0594591 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= 712 RedAO= T EigKep= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-07 NBFU= 709 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= 713 713 713 713 713 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96759986295 -2044.96759986 1 2.038166214624e+03 -1.015615125512e+04 3.398843393807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT722.700S Tue Jul 6 05:56:32 2021 GINC-CIBELES06 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9675999 RMSD=5.978e-09 Dipole=-1.2292071,-0.8330984,-0.7319019 Quadrupole=-18.3597421,4.9626162,13.3971259,-16.2724111,-11.7256522,5.3632716 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7247460617 -0.7692706668 2.7834956722 0 -7.4861724295 -1.6977384303 -2.412459508 0 3.0985212125 -0.3529927228 0.0807026079 0 2.2582597549 1.2181637763 -1.3394248698 0 -3.1236896755 -0.723210773 1.4580178521 0 4.1056901246 2.2214954778 0.6800802492 0 4.5373626168 3.111735442 -0.2576205979 0 6.2918922996 2.0362677836 0.6822946546 0 2.213921967 0.7640447968 0.0046071817 0 3.7418131928 -0.5366347926 -1.2103685276 0 2.7002996589 1.9268349923 0.8947074982 0 2.7447068591 0.1288946096 -2.1422382898 0 0.7971357561 0.3365492867 0.4060540035 0 3.9871015134 -2.0086107914 -1.4488254183 0 0.4848941094 -0.3294670466 1.5996742831 0 -0.2715630327 0.6373482147 -0.4438311418 0 -0.8165675703 -0.69229767 1.9239415173 0 -1.5847336733 0.2920797621 -0.1455971276 0 -1.8484852751 -0.3793760347 1.0443778938 0 5.1629886605 1.5863300802 1.2144636282 0 5.8490680614 2.9639777618 -0.2128267393 0 -4.1154280877 -0.9331932683 0.4999380456 0 -3.9510024567 -1.8892198099 -0.4991958371 0 -5.2976541636 -0.2139967358 0.6235491206 0 -4.9869262848 -2.1229552898 -1.398458306 0 -6.3414761763 -0.4502982992 -0.2697290747 0 -6.1698645626 -1.3994905268 -1.2713171676 0 4.6831605357 0.0233687705 -1.207626965 0 2.5668644639 1.6788365406 1.9448569119 0 2.1145645755 2.8153512771 0.6655987438 0 3.1928352019 0.546107307 -3.0422667342 0 1.9242704987 -0.5492149611 -2.4023030759 0 4.6587013701 -2.414233845 -0.6888936858 0 4.4543733379 -2.1488271987 -2.4273855469 0 3.045907874 -2.5635722176 -1.4245929742 0 -0.064070645 1.1608798743 -1.3671322693 0 -1.0375169763 -1.2140579087 2.8456195043 0 -2.3847081195 0.545762073 -0.8283046799 0 5.0641689382 0.8313839153 1.9773949595 0 6.5073610967 3.547226777 -0.8375990366 0 -3.0231225831 -2.4424065923 -0.5745559854 0 -5.3989108456 0.5228544032 1.410516867 0 -4.8744040072 -2.8631093429 -2.1800956201 0 -7.2680561285 0.1027041708 -0.1856382557 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF8 #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 difenoconazole_RR CONF83 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 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 739 A 712 A 712 1142 739 105 105 2674.2166004580 44 44 44 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 -0.0515988372 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.616074 0.000000 3.060333 10.957187 0.000000 4.607929 10.227798 2.278450 0.000000 5.026564 5.912830 6.383570 6.368673 0.000000 4.363248 12.621231 2.828716 2.915146 7.844770 0.000000 5.676390 13.127824 3.766838 3.154398 8.737388 1.363140 0.000000 5.757162 14.606689 4.033373 4.585503 9.842238 2.194036 2.262398 0.000000 3.211319 10.295359 1.426912 1.419370 5.728388 2.481776 3.313426 4.325235 0.000000 4.480361 11.351689 1.454102 2.301500 7.368190 3.363553 3.853730 4.087163 2.345716 0.000000 3.433396 11.306595 2.453324 2.385154 6.423310 1.451899 2.471164 3.599532 1.543024 3.403642 0.000000 5.109782 10.396177 2.301927 1.437932 6.937291 3.767856 3.957618 4.919206 2.300890 1.518398 3.529533 0.000000 2.781282 8.983070 2.424396 2.441070 4.195544 3.817675 4.704404 5.758272 1.533361 3.470792 2.527810 3.214024 0.000000 4.956486 11.517866 2.422829 3.662368 7.788796 4.737098 5.285802 5.120037 3.597812 1.511205 4.757703 2.567741 4.372212 0.000000 1.769772 9.028139 3.023057 3.765407 3.632764 4.523630 5.631511 6.337154 2.594137 4.306597 3.239737 4.395311 1.402071 4.937442 0.000000 4.047155 7.834457 3.551532 2.745804 3.688194 4.788846 5.411380 6.804710 2.528791 4.251236 3.505200 3.498713 1.398178 5.113447 2.383878 0.000000 2.683847 8.018660 4.340573 4.873806 2.353902 5.853717 6.920582 7.714723 3.871517 5.534163 4.504168 5.467253 2.442652 6.015270 1.389460 2.769718 0.000000 4.545185 6.627595 4.732886 4.129341 2.443518 6.065090 6.741148 8.109799 3.830809 5.494780 4.702783 4.770457 2.445322 6.167409 2.777706 1.390169 2.417037 0.000000 3.993060 6.743243 5.040063 5.009990 1.384004 6.507646 7.393383 8.498952 4.346457 6.029929 5.102201 5.613401 2.814128 6.551682 2.399063 2.394823 1.391548 1.391567 0.000000 4.453339 13.562483 3.050969 3.885273 8.605948 1.344203 2.210272 1.326677 3.291945 3.522291 2.506596 4.386303 4.612608 4.625951 5.069836 5.760630 6.438214 7.004042 7.283797 0.000000 6.318633 14.296805 4.319023 4.148614 9.843651 2.094739 1.320761 1.363078 4.254559 4.205936 3.495288 4.625731 5.727863 5.451720 6.550290 6.551999 7.897140 7.899681 8.485924 2.098994 0.000000 6.272889 4.519791 7.249376 6.973915 1.394831 8.807457 9.581552 10.824198 6.571654 8.051003 7.402010 7.427690 5.074874 8.402689 4.768319 4.258239 3.601152 2.884861 2.396280 9.640932 10.723207 0.000000 6.651652 4.024260 7.238236 6.994051 2.423780 9.121347 9.854961 11.032781 6.730522 7.843129 7.793912 7.183655 5.321498 7.995595 5.149297 4.463730 4.138707 3.237642 3.013773 9.903581 10.939695 1.392584 0.000000 7.368026 4.025972 8.414854 7.937014 2.383644 9.713789 10.419429 11.806131 7.600226 9.229264 8.283958 8.511564 6.123469 9.681016 5.865494 5.208232 4.690408 3.825373 3.478680 10.630870 11.621035 1.389310 2.424953 0.000000 8.022951 2.730428 8.408041 7.978677 3.686515 10.289327 10.927743 12.200017 7.883881 8.873707 8.986259 8.087162 6.539174 8.974898 6.492012 5.546642 5.520599 4.356256 4.342503 11.117865 12.029189 2.403945 1.391562 2.798069 0.000000 8.630635 2.730884 9.447001 8.825161 3.662477 10.825151 11.447155 12.910901 8.645503 10.127437 9.421273 9.295186 7.213570 10.511809 7.078743 6.169046 5.949401 4.815925 4.681760 11.777241 12.659774 2.404343 2.799556 1.394040 2.430353 0.000000 8.897391 1.767434 9.424759 8.825533 4.145577 11.068266 11.662909 13.073501 8.751957 9.949351 9.717814 9.086476 7.373364 10.176763 7.326210 6.294713 6.274360 5.015185 5.007734 11.980309 12.830238 2.752360 2.399866 2.399305 1.392447 1.390538 0.000000 5.030860 12.349352 2.076661 2.706483 8.283113 2.954433 3.234467 3.195557 2.848728 1.095329 3.460452 2.154585 4.219388 2.161392 5.062694 5.050707 6.369137 6.362909 6.920703 2.922260 3.316044 9.013654 8.871789 10.150183 9.907255 11.074594 10.946083 0.000000 2.721343 11.465209 2.808213 3.330760 6.195906 2.064491 3.284352 3.949386 2.173932 4.030418 1.087254 4.374734 2.702145 5.208783 2.913252 3.853206 4.131625 4.850656 4.954030 2.698498 4.132801 7.318711 7.822213 8.196299 9.093466 9.423170 9.805626 4.142154 0.000000 4.181741 11.046111 3.368780 2.567445 6.370923 2.077849 2.609622 4.249390 2.157461 4.171691 1.088594 3.936760 2.819121 5.589973 3.663087 3.415865 4.741156 4.550796 5.104461 3.332362 3.839302 7.272678 7.764074 8.007478 8.892602 9.112844 9.494646 4.231055 1.769955 0.000000 6.150204 10.930357 3.251186 2.055422 7.858894 4.182834 4.018016 5.069230 3.207680 2.197626 4.201043 1.088548 4.204070 3.113920 5.444923 4.331541 6.501706 5.592887 6.555311 4.804511 4.572461 8.255075 7.964449 9.279244 8.759823 9.979122 9.725315 2.420791 5.152312 4.478884 0.000000 5.194299 9.480277 2.753668 2.089231 6.357221 4.683643 4.983018 5.939325 2.757130 2.173552 4.195631 1.095711 3.153075 2.700783 4.258628 3.172575 5.123383 4.256009 5.112939 5.303852 5.704416 6.711811 6.319514 7.837369 7.158841 8.536992 8.216880 3.060486 4.926961 4.557251 1.794029 0.000000 4.834406 12.287473 2.697250 4.402229 8.248297 4.865172 5.544101 4.935021 4.069317 2.153601 5.018766 3.499012 4.865944 1.092279 5.196582 5.803423 6.306389 6.826404 7.034796 4.458877 5.528903 8.977313 8.627782 10.280689 9.676077 11.181979 10.891591 2.492306 5.297702 5.971251 4.055952 3.727087 0.000000 6.042129 11.949073 3.369549 4.164517 8.634569 5.373792 5.691071 5.528255 4.406703 2.141970 5.542932 2.862217 5.251749 1.093427 5.940038 5.833673 6.988444 6.901840 7.410137 5.264656 5.743711 9.137203 8.627610 10.399702 9.497236 11.139607 10.713190 2.501717 6.109845 6.299550 3.038458 2.993461 1.770465 0.000000 4.761617 10.613683 2.674948 3.863828 7.054099 5.333822 5.982924 6.011150 3.715891 2.153753 5.065803 2.802698 4.101091 1.092893 4.549309 4.713109 5.443626 5.588687 5.900984 5.354282 6.315053 7.592542 7.089983 8.906763 8.044952 9.691368 9.290266 3.069191 5.438815 5.845436 3.508356 2.504321 1.778949 1.778027 0.000000 4.914576 8.021970 3.793418 2.323202 4.570836 4.764755 5.119574 6.735334 2.688568 4.170238 3.652992 3.091119 2.136677 5.144350 3.365180 1.081491 3.851193 2.135270 3.372226 5.845322 6.288783 4.927940 5.016439 5.765717 5.917691 6.573128 6.621586 4.884217 4.261381 3.408185 3.713685 2.819486 5.962048 5.700406 4.852506 0.000000 2.798534 8.334656 5.049060 5.855975 2.553133 6.553256 7.708558 8.304507 4.749326 6.304914 5.257617 6.402145 3.423713 6.657354 2.156992 3.851607 1.081916 3.393416 2.144489 6.996364 8.615981 3.880031 4.486873 4.907799 5.868230 6.198444 6.582138 7.119423 4.708692 5.560957 7.460648 6.062581 6.810294 7.670674 6.060550 4.933073 0.000000 5.626902 5.793771 5.630263 4.719165 2.717288 6.870850 7.404388 8.932352 4.678546 6.233123 5.543775 5.311412 3.419290 6.892737 3.859498 2.149788 3.400987 1.081852 2.156468 7.888182 8.603584 2.635703 2.913885 3.342210 3.770765 4.118271 4.278747 7.097292 5.787258 5.256067 6.000885 4.716327 7.641376 7.522693 6.286104 2.460501 4.290642 0.000000 3.789939 13.534340 2.977240 4.361653 8.350302 2.129347 3.236174 2.153215 3.467035 3.712403 2.821365 4.779621 4.574008 4.578715 4.739199 5.862595 6.075156 7.000418 7.079636 1.077856 3.156120 9.463700 9.736966 10.502052 11.006772 11.695342 11.905227 3.307933 2.637378 3.789077 5.364725 5.562982 4.219897 5.353093 5.212737 6.131335 6.493706 7.964879 0.000000 7.390391 15.026937 5.260720 4.871471 10.782562 3.135114 2.099267 2.153950 5.185464 4.946225 4.485563 5.248299 6.667968 6.131283 7.565657 7.387575 8.901663 8.749677 9.422325 3.140607 1.078828 11.606327 11.791812 12.475582 12.829036 13.468307 13.615072 3.985248 5.173051 4.700203 4.985314 6.343016 6.243290 6.259969 7.047559 7.011332 9.652001 9.384976 4.169268 0.000000 6.051293 4.883773 6.501503 6.471306 2.664039 8.610811 9.386686 10.411902 6.167933 7.056953 7.348916 6.506695 4.824787 7.077836 4.636591 4.131956 3.764871 3.119356 2.873467 9.297512 10.395942 2.150673 1.082892 3.402170 2.153460 3.882381 3.387497 8.115887 7.387831 7.455054 7.325226 5.603707 7.682726 7.709222 6.129468 4.729465 4.141144 3.066124 9.090349 11.259441 0.000000 7.368931 4.889053 8.645338 8.165653 2.594526 9.682787 10.402621 11.810826 7.745320 9.567883 8.236166 8.893581 6.279701 10.133182 5.948226 5.453569 4.768445 4.125857 3.681521 10.617115 11.623741 2.143958 3.400227 1.082830 3.880771 2.158398 3.388512 10.428438 8.066932 7.890675 9.677082 8.325618 10.685952 10.906630 9.427557 6.048383 4.908986 3.754766 10.482966 12.488401 4.286917 0.000000 8.518813 2.869393 8.659066 8.260654 4.569468 10.708684 11.312649 12.525308 8.256727 8.977308 9.474920 8.185620 7.006593 8.932592 7.030511 6.037712 6.166164 4.991626 5.071720 11.492162 12.361956 3.388687 2.150943 3.880382 1.082334 3.409319 2.155522 10.031176 9.644531 9.443970 8.800366 7.185086 9.659465 9.359350 7.961900 6.323979 6.534438 4.432418 11.388996 13.131614 2.486361 4.963099 0.000000 9.510341 2.871916 10.380006 9.660547 4.534260 11.601761 12.183077 13.724583 9.506917 11.075922 10.191306 10.202176 8.090247 11.520932 7.967581 7.021640 6.834037 5.686618 5.578269 12.597313 13.425594 3.388534 3.881871 2.153501 3.409992 1.082328 2.154371 11.995096 10.185719 9.803909 10.852980 9.478263 12.199827 12.145377 10.724826 7.376522 7.052801 4.945342 12.541669 14.214496 4.964706 2.493580 4.301567 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4113470 0.0619327 0.0594591 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= 712 RedAO= T EigKep= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-07 NBFU= 709 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= 713 713 713 713 713 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96759986294 -2044.96759986 1 2.038166214624e+03 -1.015615125512e+04 3.398843393807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6732 265.31 0.0355 0.000 103 107 -0.14829 105 106 0.66444 -2044.79586434 2 Singlet-A 4.9495 250.50 0.3695 0.000 105 107 0.67612 3 Singlet-A 5.0102 247.46 0.0314 0.000 101 107 0.17934 103 106 -0.10255 103 107 0.17260 103 109 0.11983 104 106 -0.21399 105 107 -0.10909 105 108 0.53996 105 109 -0.15956 4 Singlet-A 5.2977 234.03 0.0267 0.000 103 106 0.18432 104 106 0.45162 105 108 0.37664 105 109 0.27656 5 Singlet-A 5.3770 230.58 0.0076 0.000 104 106 -0.35373 104 107 -0.24640 105 109 0.53134 6 Singlet-A 5.5387 223.85 0.1577 0.000 101 107 -0.16507 101 109 0.11744 103 107 0.34147 103 108 0.13555 104 107 -0.15272 104 108 0.46239 104 109 -0.12986 105 106 0.18050 7 Singlet-A 5.5991 221.44 0.0847 0.000 103 106 0.47459 103 107 0.13921 104 106 -0.19061 104 107 0.39036 104 108 0.12744 8 Singlet-A 5.6578 219.14 0.0500 0.000 103 106 -0.24545 104 107 0.12960 104 110 0.11381 104 111 -0.10917 105 109 0.12476 105 110 0.51406 105 111 -0.27990 9 Singlet-A 5.7376 216.09 0.0257 0.000 101 106 -0.12933 103 106 0.16851 103 108 0.10722 104 107 -0.25229 104 109 0.10521 104 112 -0.10858 105 112 0.52329 105 113 0.12157 10 Singlet-A 5.7556 215.42 0.0044 0.000 100 106 -0.19185 102 106 0.58024 102 107 -0.11389 102 108 -0.24472 PT38209.700S Tue Jul 6 06:36:29 2021 GINC-CIBELES06 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9675999 RMSD=4.039e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7247460617 -0.7692706668 2.7834956722 0 -7.4861724295 -1.6977384303 -2.412459508 0 3.0985212125 -0.3529927228 0.0807026079 0 2.2582597549 1.2181637763 -1.3394248698 0 -3.1236896755 -0.723210773 1.4580178521 0 4.1056901246 2.2214954778 0.6800802492 0 4.5373626168 3.111735442 -0.2576205979 0 6.2918922996 2.0362677836 0.6822946546 0 2.213921967 0.7640447968 0.0046071817 0 3.7418131928 -0.5366347926 -1.2103685276 0 2.7002996589 1.9268349923 0.8947074982 0 2.7447068591 0.1288946096 -2.1422382898 0 0.7971357561 0.3365492867 0.4060540035 0 3.9871015134 -2.0086107914 -1.4488254183 0 0.4848941094 -0.3294670466 1.5996742831 0 -0.2715630327 0.6373482147 -0.4438311418 0 -0.8165675703 -0.69229767 1.9239415173 0 -1.5847336733 0.2920797621 -0.1455971276 0 -1.8484852751 -0.3793760347 1.0443778938 0 5.1629886605 1.5863300802 1.2144636282 0 5.8490680614 2.9639777618 -0.2128267393 0 -4.1154280877 -0.9331932683 0.4999380456 0 -3.9510024567 -1.8892198099 -0.4991958371 0 -5.2976541636 -0.2139967358 0.6235491206 0 -4.9869262848 -2.1229552898 -1.398458306 0 -6.3414761763 -0.4502982992 -0.2697290747 0 -6.1698645626 -1.3994905268 -1.2713171676 0 4.6831605357 0.0233687705 -1.207626965 0 2.5668644639 1.6788365406 1.9448569119 0 2.1145645755 2.8153512771 0.6655987438 0 3.1928352019 0.546107307 -3.0422667342 0 1.9242704987 -0.5492149611 -2.4023030759 0 4.6587013701 -2.414233845 -0.6888936858 0 4.4543733379 -2.1488271987 -2.4273855469 0 3.045907874 -2.5635722176 -1.4245929742 0 -0.064070645 1.1608798743 -1.3671322693 0 -1.0375169763 -1.2140579087 2.8456195043 0 -2.3847081195 0.545762073 -0.8283046799 0 5.0641689382 0.8313839153 1.9773949595 0 6.5073610967 3.547226777 -0.8375990366 0 -3.0231225831 -2.4424065923 -0.5745559854 0 -5.3989108456 0.5228544032 1.410516867 0 -4.8744040072 -2.8631093429 -2.1800956201 0 -7.2680561285 0.1027041708 -0.1856382557 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF8 #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 difenoconazole_RR CONF83 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 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1384 A 1222 A 1222 1787 1384 105 105 2674.2166004580 44 44 44 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 -0.0515988372 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.616074 0.000000 3.060333 10.957187 0.000000 4.607929 10.227798 2.278450 0.000000 5.026564 5.912830 6.383570 6.368673 0.000000 4.363248 12.621231 2.828716 2.915146 7.844770 0.000000 5.676390 13.127824 3.766838 3.154398 8.737388 1.363140 0.000000 5.757162 14.606689 4.033373 4.585503 9.842238 2.194036 2.262398 0.000000 3.211319 10.295359 1.426912 1.419370 5.728388 2.481776 3.313426 4.325235 0.000000 4.480361 11.351689 1.454102 2.301500 7.368190 3.363553 3.853730 4.087163 2.345716 0.000000 3.433396 11.306595 2.453324 2.385154 6.423310 1.451899 2.471164 3.599532 1.543024 3.403642 0.000000 5.109782 10.396177 2.301927 1.437932 6.937291 3.767856 3.957618 4.919206 2.300890 1.518398 3.529533 0.000000 2.781282 8.983070 2.424396 2.441070 4.195544 3.817675 4.704404 5.758272 1.533361 3.470792 2.527810 3.214024 0.000000 4.956486 11.517866 2.422829 3.662368 7.788796 4.737098 5.285802 5.120037 3.597812 1.511205 4.757703 2.567741 4.372212 0.000000 1.769772 9.028139 3.023057 3.765407 3.632764 4.523630 5.631511 6.337154 2.594137 4.306597 3.239737 4.395311 1.402071 4.937442 0.000000 4.047155 7.834457 3.551532 2.745804 3.688194 4.788846 5.411380 6.804710 2.528791 4.251236 3.505200 3.498713 1.398178 5.113447 2.383878 0.000000 2.683847 8.018660 4.340573 4.873806 2.353902 5.853717 6.920582 7.714723 3.871517 5.534163 4.504168 5.467253 2.442652 6.015270 1.389460 2.769718 0.000000 4.545185 6.627595 4.732886 4.129341 2.443518 6.065090 6.741148 8.109799 3.830809 5.494780 4.702783 4.770457 2.445322 6.167409 2.777706 1.390169 2.417037 0.000000 3.993060 6.743243 5.040063 5.009990 1.384004 6.507646 7.393383 8.498952 4.346457 6.029929 5.102201 5.613401 2.814128 6.551682 2.399063 2.394823 1.391548 1.391567 0.000000 4.453339 13.562483 3.050969 3.885273 8.605948 1.344203 2.210272 1.326677 3.291945 3.522291 2.506596 4.386303 4.612608 4.625951 5.069836 5.760630 6.438214 7.004042 7.283797 0.000000 6.318633 14.296805 4.319023 4.148614 9.843651 2.094739 1.320761 1.363078 4.254559 4.205936 3.495288 4.625731 5.727863 5.451720 6.550290 6.551999 7.897140 7.899681 8.485924 2.098994 0.000000 6.272889 4.519791 7.249376 6.973915 1.394831 8.807457 9.581552 10.824198 6.571654 8.051003 7.402010 7.427690 5.074874 8.402689 4.768319 4.258239 3.601152 2.884861 2.396280 9.640932 10.723207 0.000000 6.651652 4.024260 7.238236 6.994051 2.423780 9.121347 9.854961 11.032781 6.730522 7.843129 7.793912 7.183655 5.321498 7.995595 5.149297 4.463730 4.138707 3.237642 3.013773 9.903581 10.939695 1.392584 0.000000 7.368026 4.025972 8.414854 7.937014 2.383644 9.713789 10.419429 11.806131 7.600226 9.229264 8.283958 8.511564 6.123469 9.681016 5.865494 5.208232 4.690408 3.825373 3.478680 10.630870 11.621035 1.389310 2.424953 0.000000 8.022951 2.730428 8.408041 7.978677 3.686515 10.289327 10.927743 12.200017 7.883881 8.873707 8.986259 8.087162 6.539174 8.974898 6.492012 5.546642 5.520599 4.356256 4.342503 11.117865 12.029189 2.403945 1.391562 2.798069 0.000000 8.630635 2.730884 9.447001 8.825161 3.662477 10.825151 11.447155 12.910901 8.645503 10.127437 9.421273 9.295186 7.213570 10.511809 7.078743 6.169046 5.949401 4.815925 4.681760 11.777241 12.659774 2.404343 2.799556 1.394040 2.430353 0.000000 8.897391 1.767434 9.424759 8.825533 4.145577 11.068266 11.662909 13.073501 8.751957 9.949351 9.717814 9.086476 7.373364 10.176763 7.326210 6.294713 6.274360 5.015185 5.007734 11.980309 12.830238 2.752360 2.399866 2.399305 1.392447 1.390538 0.000000 5.030860 12.349352 2.076661 2.706483 8.283113 2.954433 3.234467 3.195557 2.848728 1.095329 3.460452 2.154585 4.219388 2.161392 5.062694 5.050707 6.369137 6.362909 6.920703 2.922260 3.316044 9.013654 8.871789 10.150183 9.907255 11.074594 10.946083 0.000000 2.721343 11.465209 2.808213 3.330760 6.195906 2.064491 3.284352 3.949386 2.173932 4.030418 1.087254 4.374734 2.702145 5.208783 2.913252 3.853206 4.131625 4.850656 4.954030 2.698498 4.132801 7.318711 7.822213 8.196299 9.093466 9.423170 9.805626 4.142154 0.000000 4.181741 11.046111 3.368780 2.567445 6.370923 2.077849 2.609622 4.249390 2.157461 4.171691 1.088594 3.936760 2.819121 5.589973 3.663087 3.415865 4.741156 4.550796 5.104461 3.332362 3.839302 7.272678 7.764074 8.007478 8.892602 9.112844 9.494646 4.231055 1.769955 0.000000 6.150204 10.930357 3.251186 2.055422 7.858894 4.182834 4.018016 5.069230 3.207680 2.197626 4.201043 1.088548 4.204070 3.113920 5.444923 4.331541 6.501706 5.592887 6.555311 4.804511 4.572461 8.255075 7.964449 9.279244 8.759823 9.979122 9.725315 2.420791 5.152312 4.478884 0.000000 5.194299 9.480277 2.753668 2.089231 6.357221 4.683643 4.983018 5.939325 2.757130 2.173552 4.195631 1.095711 3.153075 2.700783 4.258628 3.172575 5.123383 4.256009 5.112939 5.303852 5.704416 6.711811 6.319514 7.837369 7.158841 8.536992 8.216880 3.060486 4.926961 4.557251 1.794029 0.000000 4.834406 12.287473 2.697250 4.402229 8.248297 4.865172 5.544101 4.935021 4.069317 2.153601 5.018766 3.499012 4.865944 1.092279 5.196582 5.803423 6.306389 6.826404 7.034796 4.458877 5.528903 8.977313 8.627782 10.280689 9.676077 11.181979 10.891591 2.492306 5.297702 5.971251 4.055952 3.727087 0.000000 6.042129 11.949073 3.369549 4.164517 8.634569 5.373792 5.691071 5.528255 4.406703 2.141970 5.542932 2.862217 5.251749 1.093427 5.940038 5.833673 6.988444 6.901840 7.410137 5.264656 5.743711 9.137203 8.627610 10.399702 9.497236 11.139607 10.713190 2.501717 6.109845 6.299550 3.038458 2.993461 1.770465 0.000000 4.761617 10.613683 2.674948 3.863828 7.054099 5.333822 5.982924 6.011150 3.715891 2.153753 5.065803 2.802698 4.101091 1.092893 4.549309 4.713109 5.443626 5.588687 5.900984 5.354282 6.315053 7.592542 7.089983 8.906763 8.044952 9.691368 9.290266 3.069191 5.438815 5.845436 3.508356 2.504321 1.778949 1.778027 0.000000 4.914576 8.021970 3.793418 2.323202 4.570836 4.764755 5.119574 6.735334 2.688568 4.170238 3.652992 3.091119 2.136677 5.144350 3.365180 1.081491 3.851193 2.135270 3.372226 5.845322 6.288783 4.927940 5.016439 5.765717 5.917691 6.573128 6.621586 4.884217 4.261381 3.408185 3.713685 2.819486 5.962048 5.700406 4.852506 0.000000 2.798534 8.334656 5.049060 5.855975 2.553133 6.553256 7.708558 8.304507 4.749326 6.304914 5.257617 6.402145 3.423713 6.657354 2.156992 3.851607 1.081916 3.393416 2.144489 6.996364 8.615981 3.880031 4.486873 4.907799 5.868230 6.198444 6.582138 7.119423 4.708692 5.560957 7.460648 6.062581 6.810294 7.670674 6.060550 4.933073 0.000000 5.626902 5.793771 5.630263 4.719165 2.717288 6.870850 7.404388 8.932352 4.678546 6.233123 5.543775 5.311412 3.419290 6.892737 3.859498 2.149788 3.400987 1.081852 2.156468 7.888182 8.603584 2.635703 2.913885 3.342210 3.770765 4.118271 4.278747 7.097292 5.787258 5.256067 6.000885 4.716327 7.641376 7.522693 6.286104 2.460501 4.290642 0.000000 3.789939 13.534340 2.977240 4.361653 8.350302 2.129347 3.236174 2.153215 3.467035 3.712403 2.821365 4.779621 4.574008 4.578715 4.739199 5.862595 6.075156 7.000418 7.079636 1.077856 3.156120 9.463700 9.736966 10.502052 11.006772 11.695342 11.905227 3.307933 2.637378 3.789077 5.364725 5.562982 4.219897 5.353093 5.212737 6.131335 6.493706 7.964879 0.000000 7.390391 15.026937 5.260720 4.871471 10.782562 3.135114 2.099267 2.153950 5.185464 4.946225 4.485563 5.248299 6.667968 6.131283 7.565657 7.387575 8.901663 8.749677 9.422325 3.140607 1.078828 11.606327 11.791812 12.475582 12.829036 13.468307 13.615072 3.985248 5.173051 4.700203 4.985314 6.343016 6.243290 6.259969 7.047559 7.011332 9.652001 9.384976 4.169268 0.000000 6.051293 4.883773 6.501503 6.471306 2.664039 8.610811 9.386686 10.411902 6.167933 7.056953 7.348916 6.506695 4.824787 7.077836 4.636591 4.131956 3.764871 3.119356 2.873467 9.297512 10.395942 2.150673 1.082892 3.402170 2.153460 3.882381 3.387497 8.115887 7.387831 7.455054 7.325226 5.603707 7.682726 7.709222 6.129468 4.729465 4.141144 3.066124 9.090349 11.259441 0.000000 7.368931 4.889053 8.645338 8.165653 2.594526 9.682787 10.402621 11.810826 7.745320 9.567883 8.236166 8.893581 6.279701 10.133182 5.948226 5.453569 4.768445 4.125857 3.681521 10.617115 11.623741 2.143958 3.400227 1.082830 3.880771 2.158398 3.388512 10.428438 8.066932 7.890675 9.677082 8.325618 10.685952 10.906630 9.427557 6.048383 4.908986 3.754766 10.482966 12.488401 4.286917 0.000000 8.518813 2.869393 8.659066 8.260654 4.569468 10.708684 11.312649 12.525308 8.256727 8.977308 9.474920 8.185620 7.006593 8.932592 7.030511 6.037712 6.166164 4.991626 5.071720 11.492162 12.361956 3.388687 2.150943 3.880382 1.082334 3.409319 2.155522 10.031176 9.644531 9.443970 8.800366 7.185086 9.659465 9.359350 7.961900 6.323979 6.534438 4.432418 11.388996 13.131614 2.486361 4.963099 0.000000 9.510341 2.871916 10.380006 9.660547 4.534260 11.601761 12.183077 13.724583 9.506917 11.075922 10.191306 10.202176 8.090247 11.520932 7.967581 7.021640 6.834037 5.686618 5.578269 12.597313 13.425594 3.388534 3.881871 2.153501 3.409992 1.082328 2.154371 11.995096 10.185719 9.803909 10.852980 9.478263 12.199827 12.145377 10.724826 7.376522 7.052801 4.945342 12.541669 14.214496 4.964706 2.493580 4.301567 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4113470 0.0619327 0.0594591 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.59D-07 NBFU= 1217 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= 1331 1327 1327 1327 1331 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97250286800 -2045.05514457428 -0.082641706284 -2045.05509001750 0.000054556778 -2045.05567662039 -0.000586602893 -2045.05572357185 -0.000046951453 -2045.05572981878 -0.000006246930 -2045.05573037671 -0.000000557937 -2045.05573040779 -0.000000031081 -2045.05573041340 -0.000000005607 -2045.05573041389 -0.000000000485 -2045.05573041397 -0.000000000084 -2045.05573041403 -0.000000000063 -2045.05573041 12 2.037750138417e+03 -1.015628476764e+04 3.399304851986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT30487S Tue Jul 6 07:08:20 2021 GINC-CIBELES06 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RRCONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0557304 RMSD=4.320e-09 Dipole=-1.2207863,-0.8151337,-0.6553073 Quadrupole=-18.466291,5.168119,13.298172,-16.110386,-11.7963776,5.1178033 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7247460617 -0.7692706668 2.7834956722 0 -7.4861724295 -1.6977384303 -2.412459508 0 3.0985212125 -0.3529927228 0.0807026079 0 2.2582597549 1.2181637763 -1.3394248698 0 -3.1236896755 -0.723210773 1.4580178521 0 4.1056901246 2.2214954778 0.6800802492 0 4.5373626168 3.111735442 -0.2576205979 0 6.2918922996 2.0362677836 0.6822946546 0 2.213921967 0.7640447968 0.0046071817 0 3.7418131928 -0.5366347926 -1.2103685276 0 2.7002996589 1.9268349923 0.8947074982 0 2.7447068591 0.1288946096 -2.1422382898 0 0.7971357561 0.3365492867 0.4060540035 0 3.9871015134 -2.0086107914 -1.4488254183 0 0.4848941094 -0.3294670466 1.5996742831 0 -0.2715630327 0.6373482147 -0.4438311418 0 -0.8165675703 -0.69229767 1.9239415173 0 -1.5847336733 0.2920797621 -0.1455971276 0 -1.8484852751 -0.3793760347 1.0443778938 0 5.1629886605 1.5863300802 1.2144636282 0 5.8490680614 2.9639777618 -0.2128267393 0 -4.1154280877 -0.9331932683 0.4999380456 0 -3.9510024567 -1.8892198099 -0.4991958371 0 -5.2976541636 -0.2139967358 0.6235491206 0 -4.9869262848 -2.1229552898 -1.398458306 0 -6.3414761763 -0.4502982992 -0.2697290747 0 -6.1698645626 -1.3994905268 -1.2713171676 0 4.6831605357 0.0233687705 -1.207626965 0 2.5668644639 1.6788365406 1.9448569119 0 2.1145645755 2.8153512771 0.6655987438 0 3.1928352019 0.546107307 -3.0422667342 0 1.9242704987 -0.5492149611 -2.4023030759 0 4.6587013701 -2.414233845 -0.6888936858 0 4.4543733379 -2.1488271987 -2.4273855469 0 3.045907874 -2.5635722176 -1.4245929742 0 -0.064070645 1.1608798743 -1.3671322693 0 -1.0375169763 -1.2140579087 2.8456195043 0 -2.3847081195 0.545762073 -0.8283046799 0 5.0641689382 0.8313839153 1.9773949595 0 6.5073610967 3.547226777 -0.8375990366 0 -3.0231225831 -2.4424065923 -0.5745559854 0 -5.3989108456 0.5228544032 1.410516867 0 -4.8744040072 -2.8631093429 -2.1800956201 0 -7.2680561285 0.1027041708 -0.1856382557