Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization difenoconazole_RR CONF81 water EM64L-G16RevC.01 5-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-2508585/Gau-6114.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508585/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF81/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 CONF81 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 1.7336 1.7319 1.4009 1.4285 1.3967 1.416 1.3637 1.3722 1.3357 1.4387 1.3335 1.3063 1.3103 1.3463 1.5319 1.5263 1.5207 1.5085 1.0959 1.0883 1.0884 1.0886 1.0968 1.3933 1.3924 1.0906 1.0906 1.0897 1.3867 1.3826 1.0808 1.387 1.0817 1.386 1.0817 1.0777 1.0785 1.3885 1.3859 1.3856 1.082 1.3861 1.0817 1.3862 1.0809 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 26 109.8648 106.7298 120.888 122.2743 109.6914 127.5662 102.2575 101.8556 106.4477 110.3023 110.7561 107.9071 111.2794 110.0547 102.7331 110.9811 108.398 114.199 110.3204 109.893 111.3015 108.7685 108.6153 110.5221 110.1119 107.4153 102.899 108.9017 111.3351 113.3062 111.6605 108.6468 123.5276 119.7164 116.744 109.7236 111.2645 111.4325 108.186 107.5148 108.5905 121.6754 116.0657 122.2535 122.2997 119.5051 118.1903 119.1418 119.6198 121.2375 119.3329 120.3772 120.2894 122.8575 116.8859 120.1918 110.5908 123.1197 126.2706 115.5979 121.4422 122.9593 122.1292 117.1312 120.6456 119.5427 121.1942 119.2614 119.8293 120.1909 119.9782 119.6444 119.6291 120.7232 119.4194 119.7774 120.8011 119.5128 119.5753 120.9113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -11.5024 -128.3134 109.5987 -9.2493 -131.7111 107.5178 29.2981 147.696 -91.4675 -34.2416 -154.7349 85.4922 -30.2791 152.6476 -45.8048 137.7029 -173.4913 -0.7923 93.4955 -144.5054 -27.889 -77.8224 44.1766 160.793 0.8428 179.3498 173.052 -8.441 0.5207 -179.1942 -0.4791 -178.9281 -0.0409 179.6692 54.7453 -66.2316 175.2526 -61.1551 177.8679 59.3522 177.246 56.2691 -62.2467 48.0575 -133.2432 166.2575 -15.0431 -74.1751 104.5243 26.0849 143.5053 -93.4234 146.35 -96.2296 26.8417 -89.3019 28.1185 151.1898 178.6702 58.9807 -62.37 63.1303 -56.5592 -177.91 -61.4459 178.8646 57.5139 0.6468 179.7693 -178.0883 1.0342 179.2122 0.0326 -2.002 178.8185 179.8518 0.1902 0.6831 -178.9785 1.2262 -179.0481 -179.5839 0.1418 -178.4949 -1.515 1.1611 178.141 177.7482 0.5925 -1.9777 -179.1334 -176.9617 2.5756 -0.5903 178.947 176.391 -3.1496 -0.1564 -179.697 0.6951 -179.961 -178.8512 0.4927 0.7885 -179.7358 -179.6699 -0.1942 179.6535 -0.0605 0.317 -179.3971 179.6013 -0.6849 0.1311 179.8449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2713.0657796420 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= 1.51D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.90D-07 NBFU= 709 Berny optimization. local minimum Step number 131 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00179 0.00401 0.00441 0.00527 0.00691 0.00765 0.00956 0.01116 0.01476 0.01598 0.01902 0.02045 0.02126 0.02187 0.02225 0.02244 0.02267 0.02270 0.02297 0.02307 0.02320 0.02392 0.02526 0.02531 0.02625 0.02703 0.02798 0.03594 0.04054 0.04437 0.04930 0.05050 0.05384 0.05497 0.05693 0.05792 0.05881 0.06342 0.06881 0.08157 0.09100 0.09414 0.10541 0.11056 0.11408 0.11900 0.13161 0.14066 0.14826 0.15036 0.15246 0.15610 0.15823 0.15930 0.15985 0.16019 0.16044 0.16065 0.16256 0.16473 0.17273 0.20226 0.20701 0.21389 0.21790 0.22015 0.22832 0.23152 0.23566 0.23865 0.24035 0.24415 0.24757 0.25698 0.26353 0.27429 0.27766 0.28850 0.29387 0.30665 0.31441 0.31975 0.33418 0.34089 0.34338 0.34540 0.34728 0.34801 0.34870 0.34941 0.35194 0.35431 0.35655 0.35773 0.35805 0.35880 0.36008 0.36135 0.36243 0.36294 0.36690 0.37734 0.38126 0.41007 0.41075 0.42236 0.42859 0.43620 0.43806 0.44145 0.45107 0.46540 0.47752 0.47957 0.48134 0.48617 0.48635 0.49550 0.50440 0.53110 0.54050 0.56049 0.57458 0.61109 0.63041 -2.55420980e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.34653 3.33907 2.69783 2.74775 2.68177 2.71706 2.61125 2.64060 2.57610 2.74437 2.54019 2.49591 2.50705 2.57582 2.91500 2.89817 2.86936 2.85553 2.06981 2.05434 2.05705 2.05704 2.07050 2.64446 2.64697 2.06633 2.06527 2.06406 2.63161 2.62103 2.04344 2.63006 2.04250 2.63141 2.04619 2.03709 2.03867 2.62878 2.62425 2.63068 2.04670 2.63426 2.04628 2.63123 2.04525 2.62833 2.04523 1.90272 1.87159 2.07600 2.14165 1.91016 2.22391 1.79067 1.79030 1.85547 1.94278 1.91854 1.87014 1.94413 1.93119 1.77165 1.91292 1.88909 2.02234 1.91916 1.93814 1.95351 1.88353 1.89967 1.92412 1.90115 1.90109 1.78337 1.88643 1.92615 1.98808 1.94588 1.92779 2.16985 2.07827 2.03502 1.91288 1.92954 1.93031 1.89948 1.88831 1.90257 2.13052 2.01558 2.13707 2.13559 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0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00011 0.00007 0.00010 0.00006 -0.00009 -0.00005 -0.00008 -0.00004 -0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00008 -0.00002 -0.00006 0.00003 0.00006 0.00001 0.00004 -0.00002 0.00007 -0.00000 0.00008 -0.00002 -0.00003 -0.00003 -0.00004 0.00006 0.00002 -0.00003 -0.00007 0.00001 0.00001 0.00002 0.00002 -0.00011 -0.00008 -0.00007 -0.00004 0.00007 0.00004 0.00008 0.00005 3.34657 3.33906 2.69782 2.74773 2.68174 2.71704 2.61125 2.64062 2.57611 2.74434 2.54019 2.49591 2.50705 2.57583 2.91503 2.89818 2.86938 2.85554 2.06980 2.05434 2.05705 2.05704 2.07049 2.64447 2.64699 2.06633 2.06526 2.06406 2.63161 2.62103 2.04344 2.63006 2.04249 2.63142 2.04619 2.03709 2.03867 2.62879 2.62423 2.63067 2.04671 2.63427 2.04628 2.63123 2.04524 2.62832 2.04523 1.90270 1.87157 2.07598 2.14166 1.91014 2.22390 1.79068 1.79029 1.85550 1.94278 1.91850 1.87013 1.94416 1.93118 1.77163 1.91288 1.88914 2.02235 1.91920 1.93811 1.95351 1.88351 1.89969 1.92414 1.90112 1.90110 1.78337 1.88643 1.92615 1.98807 1.94588 1.92779 2.16985 2.07826 2.03502 1.91289 1.92952 1.93032 1.89948 1.88830 1.90257 2.13054 2.01557 2.13706 2.13559 2.06778 2.07978 2.07566 2.09685 2.11068 2.08087 2.11337 2.08894 2.14651 2.03430 2.10203 1.92806 2.14160 2.21344 2.00546 2.12464 2.15304 2.09140 2.06972 2.12091 2.08337 2.09306 2.10675 2.08359 2.09147 2.10812 2.07629 2.10109 2.10580 2.07609 2.10099 2.10611 2.07802 2.07907 2.12610 0.04514 -1.98570 2.15148 -0.41020 -2.55761 1.60944 0.37090 2.44994 -1.71882 -0.61723 -2.71929 1.45406 -0.23765 2.93211 -1.30328 1.88919 -3.03279 -0.01346 1.56583 -2.59714 -0.53648 -1.43045 0.68977 2.75043 0.01702 -3.13717 3.02904 -0.12515 0.00596 -3.12658 -0.01237 -3.14072 0.00377 3.13615 0.87038 -1.22626 2.97185 -1.15148 3.03506 0.94999 3.00911 0.91246 -1.17261 0.91717 -2.23536 2.96916 -0.18337 -1.23565 1.89500 0.61334 2.64314 -1.44393 2.68388 -1.56951 0.62661 -1.38405 0.64575 2.84187 3.12560 1.03182 -1.07714 1.13450 -0.95928 -3.06823 -1.07126 3.11815 1.00919 0.00685 -3.13854 -3.12405 0.01374 3.13572 0.00411 -0.01598 3.13560 3.13703 -0.00357 -0.00100 3.14159 0.00540 -3.13335 3.13694 -0.00180 -3.12272 -0.01034 0.01787 3.13025 3.12242 0.00823 -0.02197 -3.13617 -3.09168 0.05359 -0.00249 -3.14041 3.08781 -0.05402 -0.00201 3.13935 0.00361 3.14019 3.14150 -0.00510 0.00526 -3.13947 -3.13610 0.00236 3.13966 -0.00030 0.00309 -3.13686 3.13906 -0.00417 0.00061 3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000978 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.010608e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.7709 1.767 1.4276 1.454 1.4191 1.4378 1.3818 1.3973 1.3632 1.4523 1.3442 1.3208 1.3267 1.3631 1.5426 1.5336 1.5184 1.5111 1.0953 1.0871 1.0885 1.0885 1.0957 1.3994 1.4007 1.0935 1.0929 1.0923 1.3926 1.387 1.0813 1.3918 1.0808 1.3925 1.0828 1.078 1.0788 1.3911 1.3887 1.3921 1.0831 1.394 1.0828 1.3924 1.0823 1.3909 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 26 109.018 107.234 118.9458 122.7077 109.444 127.4208 102.5981 102.5766 106.3108 111.3131 109.9241 107.1509 111.3905 110.6489 101.5079 109.602 108.2368 115.8714 109.96 111.0475 111.9276 107.9182 108.8432 110.2439 108.9278 108.9243 102.1796 108.0844 110.3602 113.9086 111.4906 110.454 124.323 119.076 116.5982 109.6001 110.5545 110.5984 108.8322 108.1922 109.0092 122.07 115.4845 122.4452 122.3601 118.4759 119.1616 118.9261 120.1392 120.9347 119.2254 121.0857 119.6888 122.987 116.5561 120.4372 110.4689 122.7059 126.8208 114.9043 121.7329 123.3606 119.8297 118.5854 121.5185 119.3683 119.9244 120.707 119.3816 119.8321 120.7863 118.9635 120.3814 120.6544 118.9511 120.3774 120.6712 119.0624 119.1215 121.8161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.5818 -113.7762 123.2643 -23.4977 -146.5364 92.2159 21.2528 140.3726 -98.4801 -35.3638 -155.804 83.3122 -13.6274 167.9844 -74.66 108.2559 -173.7743 -0.7711 89.722 -148.7995 -30.7327 -81.9619 39.5166 157.5834 0.9744 -179.7461 173.5591 -7.1614 0.342 -179.1394 -0.7076 -179.9503 0.2151 179.687 49.8771 -70.2519 170.2825 -65.9654 173.9055 54.44 172.4201 52.291 -67.1745 52.5565 -128.0706 170.125 -10.502 -70.7929 108.58 35.138 151.437 -82.7345 153.7736 -89.9273 35.9012 -79.3006 36.9985 162.827 179.0866 59.1217 -61.7123 65.0029 -54.962 -175.796 -61.3763 178.6588 57.8247 0.3864 -179.8292 -179.0007 0.7837 179.6685 0.238 -0.9107 179.6588 179.7396 -0.2022 -0.058 180.0002 0.3081 -179.5302 179.7348 -0.1034 -178.9159 -0.5881 1.0254 179.3533 178.9 0.468 -1.2594 -179.6915 -177.1391 3.0665 -0.1428 -179.9371 176.9194 -3.0934 -0.1132 179.8739 0.2036 179.9186 179.9963 -0.2886 0.3006 -179.879 -179.6864 0.134 179.8952 -0.0125 0.181 -179.7267 179.8506 -0.2417 0.0307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0517302047 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 8.182262 0.000000 2.950616 10.346050 0.000000 4.517818 11.233588 2.240890 0.000000 5.066840 5.857692 6.360081 6.292914 0.000000 4.420200 12.343071 2.818658 2.830996 7.801727 0.000000 5.692875 13.446505 3.812455 3.110348 8.596224 1.335718 0.000000 5.878527 13.996017 4.012453 4.407170 9.819580 2.173466 2.244662 0.000000 3.153259 10.330395 1.400948 1.396732 5.692731 2.453134 3.293122 4.258487 0.000000 4.251860 11.058731 1.428465 2.297602 7.095415 3.561245 4.194875 4.298256 2.315856 0.000000 3.427153 11.056072 2.408068 2.369279 6.388950 1.438671 2.430256 3.566270 1.531932 3.479755 0.000000 4.935222 11.252685 2.304493 1.415984 6.697928 3.795686 4.091159 4.892863 2.257100 1.520719 3.533085 0.000000 2.735584 8.969960 2.409951 2.414095 4.167926 3.786472 4.635677 5.715190 1.526313 3.319618 2.506007 3.085748 0.000000 4.550754 10.498425 2.420577 3.603880 7.201920 4.969667 5.687134 5.542777 3.487941 1.508497 4.769871 2.543385 4.040854 0.000000 1.733596 7.853248 2.971297 3.719606 3.661243 4.535680 5.594902 6.367516 2.572977 4.084611 3.235369 4.229358 1.393316 4.483431 0.000000 3.996971 8.984458 3.565025 2.744697 3.611705 4.704735 5.273908 6.695975 2.524923 4.122893 3.453067 3.386662 1.392361 4.784317 2.371923 0.000000 2.653435 6.646606 4.299436 4.835563 2.415724 5.851919 6.857132 7.739561 3.851885 5.286778 4.489104 5.286365 2.434394 5.482074 1.386653 2.760887 0.000000 4.491161 7.964953 4.727232 4.117101 2.343134 5.986495 6.595640 8.014096 3.815746 5.305661 4.652866 4.619430 2.430526 5.719435 2.759493 1.382572 2.403828 0.000000 3.954686 6.712835 5.018294 4.985959 1.363689 6.471273 7.287502 8.469306 4.331610 5.794053 5.074227 5.435511 2.805870 6.017938 2.391581 2.389596 1.386977 1.386049 0.000000 4.581808 12.716450 2.987808 3.715657 8.629174 1.333488 2.182355 1.310267 3.225486 3.633652 2.487415 4.319772 4.590657 4.872709 5.120251 5.686026 6.487656 6.947717 7.288061 0.000000 6.375333 14.343189 4.346245 4.026919 9.726838 2.057029 1.306276 1.346293 4.203859 4.539300 3.444547 4.704214 5.655935 5.949079 6.530387 6.406194 7.856718 7.752240 8.392562 2.062553 0.000000 5.337734 4.487806 7.006507 7.288257 1.372231 8.676415 9.588154 10.602688 6.558265 7.759130 7.282751 7.562372 5.051321 7.649547 4.250726 4.736926 2.886269 3.572640 2.379910 9.365049 10.651621 0.000000 5.214951 3.988176 6.803938 7.368544 2.416120 8.840730 9.821491 10.608481 6.621927 7.432624 7.527967 7.402002 5.206647 7.064270 4.334606 5.074101 3.127441 4.096974 2.955327 9.378482 10.782200 1.388511 0.000000 6.266496 3.986823 8.204696 8.484755 2.353331 9.680133 10.597986 11.643013 7.704836 9.046862 8.264213 8.860611 6.199282 8.978771 5.328544 5.886536 3.943124 4.683236 3.512730 10.383652 11.688157 1.385875 2.410466 0.000000 6.051210 2.699333 7.858240 8.627836 3.667361 9.974670 11.020222 11.654984 7.815861 8.485072 8.693860 8.592023 6.453639 7.966125 5.460742 6.429092 4.292296 5.480108 4.299957 10.408406 11.928093 2.396876 1.385576 2.778175 0.000000 6.988810 2.699307 9.105449 9.603596 3.628290 10.734110 11.725011 12.612834 8.759002 9.935374 9.346870 9.880370 7.284414 9.709390 6.287182 7.091556 4.926538 5.933430 4.704811 11.331788 12.760835 2.398528 2.783115 1.386093 2.410978 0.000000 6.880514 1.731925 8.939523 9.655510 4.126049 10.855587 11.905688 12.606143 8.795849 9.673374 9.527084 9.750207 7.381681 9.247016 6.330708 7.311639 5.057039 6.254045 5.008655 11.330777 12.859100 2.755882 2.396103 2.392903 1.386185 1.385136 0.000000 4.921102 12.060961 2.056617 2.800623 8.131045 3.387177 3.862264 3.570457 2.950676 1.095900 3.747544 2.161266 4.205367 2.145130 4.976174 5.043299 6.249148 6.293528 6.808946 3.186983 3.904219 8.807905 8.492300 10.074612 9.521236 10.962129 10.700938 0.000000 2.746943 10.546796 2.728270 3.316879 6.245700 2.064358 3.239180 3.944635 2.167956 4.038292 1.088264 4.350385 2.722087 5.139718 2.955677 3.849626 4.167242 4.854689 4.981642 2.717747 4.090962 7.003602 7.252018 7.890630 8.326347 8.897814 9.081264 4.342747 0.000000 4.128477 11.287041 3.342243 2.623242 6.258396 2.062560 2.554783 4.214112 2.162910 4.283876 1.088429 3.987265 2.763773 5.602354 3.609814 3.322152 4.666847 4.451064 5.018605 3.315978 3.778971 7.286929 7.716149 8.192235 8.945854 9.367143 9.693076 4.588133 1.754430 0.000000 5.978041 12.263741 3.211933 2.046628 7.635523 4.204813 4.182846 4.980459 3.170702 2.192605 4.226596 1.088581 4.103203 3.129682 5.299529 4.254125 6.343496 5.477237 6.406676 4.685133 4.640979 8.544969 8.391906 9.846668 9.587378 10.886798 10.759951 2.383581 5.145815 4.589149 0.000000 5.047821 10.561670 2.858263 2.082835 6.056455 4.709671 5.069381 5.950674 2.744770 2.178761 4.188474 1.096848 3.022659 2.626953 4.092073 3.023341 4.921876 4.050099 4.889788 5.285450 5.770024 6.892308 6.676856 8.227445 7.871643 9.226156 9.059337 3.041307 4.910049 4.551129 1.775277 0.000000 5.636252 11.216281 3.357580 4.110551 7.943921 5.664298 6.195898 6.031672 4.304542 2.139023 5.596209 2.817857 4.904706 1.090605 5.468408 5.462097 6.408222 6.386941 6.806483 5.555100 6.360618 8.411181 7.782149 9.769395 8.669778 10.494134 9.990113 2.482855 6.080500 6.367620 3.053789 2.835174 0.000000 4.253149 9.512695 2.692481 3.761502 6.310353 5.438423 6.225676 6.328695 3.533858 2.158318 4.949759 2.791219 3.652457 1.090615 3.954525 4.266932 4.751741 5.002066 5.208508 5.511897 6.666827 6.692863 6.050506 8.039309 6.951056 8.741620 8.252121 3.061645 5.244561 5.695593 3.553941 2.466964 1.766723 0.000000 4.460037 10.533180 2.720375 4.381336 7.713863 5.204088 6.047684 5.521686 4.017411 2.159703 5.107724 3.487990 4.600300 1.089699 4.791309 5.534760 5.809969 6.431141 6.544243 4.847210 6.160469 8.025815 7.356061 9.307600 8.127784 9.935072 9.393263 2.482832 5.298674 6.055863 4.060958 3.679685 1.758461 1.770491 0.000000 4.873470 9.952778 3.845514 2.366475 4.460850 4.661386 4.962634 6.586620 2.708741 4.132970 3.602271 3.054543 2.142183 4.947627 3.359164 1.080759 3.841407 2.119268 3.359357 5.736966 6.110599 5.656631 6.007132 6.790546 7.374917 8.028460 8.271044 4.951882 4.254065 3.325124 3.709392 2.740933 5.463863 4.565467 5.817766 0.000000 2.753032 5.855536 4.980180 5.801830 2.696919 6.548059 7.642572 8.343881 4.711225 6.028587 5.226840 6.207682 3.404362 6.085907 2.139040 3.842193 1.081684 3.391362 2.156336 7.054995 8.582284 2.664879 2.804694 3.515645 3.718603 4.291011 4.361818 6.960095 4.720722 5.470226 7.283493 5.859774 7.048498 5.340191 6.255542 4.922708 0.000000 5.572733 8.270283 5.636351 4.719981 2.564155 6.776170 7.236149 8.808155 4.668192 6.062923 5.490310 5.176984 3.405932 6.464000 3.841186 2.143399 3.385444 1.081709 2.145606 7.810800 8.426411 3.858635 4.495480 4.859884 5.860255 6.143921 6.555633 7.037746 5.788203 5.155391 5.903106 4.515465 7.013070 5.730563 7.259839 2.440212 4.289557 0.000000 3.964599 12.119021 2.845190 4.180359 8.457225 2.123682 3.208526 2.132830 3.391913 3.675180 2.813498 4.644161 4.580152 4.670626 4.829804 5.830189 6.178455 6.996815 7.141122 1.077690 3.119002 9.051832 8.972083 10.048275 9.903168 10.897829 10.818932 3.338492 2.680646 3.789689 5.164804 5.504959 5.464242 5.263479 4.439804 6.063930 6.609274 7.943956 0.000000 7.445682 15.368731 5.311915 4.762289 10.630928 3.096012 2.083111 2.134383 5.140896 5.329964 4.432155 5.364702 6.588435 6.720073 7.537264 7.224138 8.847071 8.578119 9.307488 3.103851 1.078513 11.603736 11.753850 12.646536 12.924478 13.748827 13.865289 4.610898 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4484296 0.0642765 0.0632711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.416526 0.000000 3.991241 6.727804 5.038234 5.009145 1.381817 6.520882 7.394821 8.519488 4.349363 6.016801 5.115194 5.596405 2.816769 6.527133 2.398171 2.397645 1.391767 1.392484 0.000000 4.496031 12.380742 3.061966 3.871025 8.666571 1.344212 2.210257 1.326674 3.294673 3.527594 2.507677 4.379844 4.624875 4.640498 5.099362 5.766901 6.472404 7.012816 7.309070 0.000000 6.351503 14.143121 4.340881 4.135957 9.854916 2.094808 1.320780 1.363067 4.258355 4.234175 3.495791 4.631556 5.730842 5.491124 6.567041 6.543694 7.916266 7.891429 8.493854 2.098935 0.000000 5.282542 4.515552 7.054721 7.358186 1.397347 8.656063 9.642638 10.574139 6.580345 8.093271 7.257234 7.832035 5.064609 8.350632 4.217952 4.784385 2.830630 3.634825 2.393954 9.300666 10.693066 0.000000 5.469299 4.023167 7.163926 7.737916 2.412787 9.125219 10.162309 10.895535 6.948295 8.111748 7.803128 7.975095 5.500340 8.113628 4.595594 5.339397 3.321846 4.307185 3.123050 9.634695 11.121250 1.391092 0.000000 5.828414 4.024313 7.957190 8.271722 2.395406 9.259423 10.273065 11.198725 7.407528 9.109115 7.848646 8.895080 5.920874 9.460382 4.974944 5.720259 3.614898 4.603619 3.365851 9.899469 11.336171 1.388693 2.425571 0.000000 6.167212 2.729674 8.163543 8.957658 3.680432 10.136061 11.248607 11.813166 8.067913 9.157572 8.849858 9.164972 6.668693 9.051546 5.614300 6.649142 4.379146 5.663813 4.414246 10.532161 12.149466 2.402601 1.392094 2.799932 0.000000 6.493681 2.729220 8.873990 9.427595 3.670393 10.262140 11.353606 12.099115 8.471883 10.058018 8.894741 9.981462 7.024418 10.282990 5.933976 6.962592 4.609963 5.895383 4.592417 10.780569 12.351787 2.402331 2.799994 1.393989 2.432106 0.000000 6.631086 1.766961 8.948329 9.715152 4.144952 10.649451 11.787459 12.370296 8.748061 10.061086 9.333299 10.082596 7.330788 10.079724 6.192214 7.341553 4.908371 6.317619 4.993767 11.058711 12.713857 2.748592 2.398740 2.398897 1.392387 1.390851 0.000000 5.043282 12.395414 2.076233 2.705313 8.267436 2.968688 3.271580 3.211403 2.851184 1.095299 3.468123 2.154222 4.218764 2.161448 5.062624 5.046409 6.369546 6.350272 6.913983 2.923466 3.352798 9.029144 9.105001 9.978322 10.131165 10.929054 10.980489 0.000000 2.718944 10.178465 2.798996 3.330488 6.271539 2.064532 3.283694 3.949359 2.172962 4.024131 1.087110 4.371672 2.712671 5.200262 2.930826 3.870384 4.158025 4.871723 4.983396 2.698949 4.132210 6.903989 7.456730 7.368167 8.388981 8.315065 8.766743 4.137843 0.000000 4.167118 11.088533 3.370279 2.574930 6.374974 2.077292 2.607577 4.248205 2.157254 4.181651 1.088545 3.945622 2.812429 5.596702 3.656356 3.413517 4.741237 4.549903 5.107762 3.332012 3.837299 7.302282 8.009575 7.821402 9.118852 8.957948 9.531555 4.248204 1.770400 0.000000 6.153642 12.691574 3.251455 2.055203 7.781145 4.180197 4.026712 5.059105 3.207747 2.197766 4.204446 1.088536 4.197722 3.113556 5.435511 4.318415 6.492619 5.570593 6.537762 4.792095 4.574335 8.804182 8.965763 9.874025 10.181368 10.995145 11.114134 2.420490 5.151123 4.493403 0.000000 5.191523 11.056495 2.754203 2.089004 6.268150 4.681361 4.987210 5.940838 2.753761 2.173699 4.193253 1.095659 3.140492 2.700815 4.240237 3.152876 5.103784 4.223712 5.083825 5.301144 5.709907 7.225031 7.274670 8.382648 8.487226 9.459742 9.485966 3.060360 4.922033 4.558715 1.794143 0.000000 6.049512 12.341619 3.369803 4.164045 8.581275 5.386903 5.723815 5.554153 4.406444 2.141856 5.546529 2.862184 5.244070 1.093457 5.927722 5.819996 6.971274 6.872362 7.382328 5.274181 5.782959 9.235262 8.969201 10.392735 9.930104 11.239401 11.010740 2.501149 6.102330 6.309623 3.038302 2.994452 0.000000 4.765019 10.575099 2.676097 3.862945 7.007769 5.345517 6.007317 6.040510 3.713864 2.153464 5.065636 2.801507 4.090949 1.092892 4.532333 4.698437 5.420944 5.556647 5.868528 5.370309 6.348535 7.556140 7.220911 8.730998 8.156078 9.525806 9.249937 3.069093 5.429837 5.846438 3.506961 2.503240 1.778079 0.000000 4.844862 11.411309 2.696984 4.401477 8.238726 4.885063 5.582644 4.978303 4.069236 2.153533 5.022262 3.498715 4.860661 1.092252 5.188437 5.794800 6.293893 6.803570 7.013880 4.481747 5.579441 8.694911 8.398710 9.737161 9.212657 10.454538 10.197737 2.493074 5.287754 5.978069 4.055965 3.726860 1.770428 1.779061 0.000000 4.915083 10.064917 3.793775 2.321116 4.492519 4.757165 5.101062 6.724607 2.689998 4.162629 3.656460 3.078742 2.139078 5.133319 3.363623 1.081344 3.856107 2.134169 3.375074 5.841505 6.270596 5.729852 6.281887 6.672452 7.622884 7.951543 8.345870 4.878179 4.276353 3.410660 3.699366 2.801393 5.686956 4.839669 5.953451 0.000000 2.777750 5.596511 5.038402 5.849544 2.709725 6.559536 7.707266 8.325928 4.742372 6.288450 5.255346 6.385772 3.419200 6.632634 2.149194 3.855543 1.080846 3.400630 2.156810 7.018371 8.624673 2.540729 2.911972 3.105404 3.699240 3.858191 4.090756 7.107665 4.716268 5.546586 7.444916 6.039542 7.645080 6.031039 6.786159 4.936886 0.000000 5.621645 8.442642 5.630455 4.726162 2.563737 6.880695 7.402677 8.941071 4.685880 6.222672 5.560669 5.299099 3.423635 6.869435 3.853628 2.155694 3.394012 1.082795 2.145932 7.903621 8.603208 3.942706 4.654734 4.890101 6.033044 6.218464 6.679315 7.092736 5.818268 5.270779 5.987993 4.690932 7.495888 6.254948 7.620785 2.473025 4.291948 0.000000 3.843084 11.702133 2.979629 4.347731 8.442212 2.129521 3.236329 2.153209 3.469228 3.704118 2.822828 4.767433 4.592311 4.578473 4.778169 5.877373 6.120187 7.019300 7.116057 1.077983 3.156154 8.927038 9.178179 9.492121 9.969845 10.265522 10.472940 3.290095 2.638741 3.789780 5.345996 5.556523 5.346548 5.218962 4.224858 6.135135 6.526515 7.988845 0.000000 7.423287 15.196353 5.285391 4.859894 10.779442 3.135197 2.099325 2.153851 5.189800 4.980460 4.485991 5.258097 6.669106 6.179454 7.580236 7.375184 8.917689 8.736310 9.425613 3.140512 1.078817 11.669275 12.108905 12.326963 13.166134 13.372187 13.747508 4.029503 5.172238 4.697835 4.992031 6.351849 6.310439 7.088238 6.303790 6.988542 9.658477 9.379075 4.169233 0.000000 5.412697 4.886062 6.692084 7.256333 2.641282 8.872858 9.863897 10.582600 6.574437 7.495365 7.605235 7.327457 5.189023 7.382504 4.445731 4.982130 3.346546 4.042312 3.076499 9.369582 10.791196 2.147409 1.083066 3.400963 2.156570 3.882939 3.388439 8.532447 7.375028 7.867496 8.289361 6.544048 8.173085 6.429667 7.725053 5.854468 3.185835 4.373839 8.950353 11.750903 0.000000 6.037336 4.887924 8.121231 8.230026 2.612485 9.113958 10.063368 11.126446 7.406219 9.300564 7.686334 9.004980 5.949533 9.812744 5.115233 5.679012 3.844641 4.582402 3.498722 9.843861 11.178090 2.144090 3.400501 1.082845 3.882634 2.158927 3.388664 10.110389 7.214839 7.524484 9.945900 8.570488 10.745524 9.158336 10.125928 6.572692 3.492480 4.805480 9.509965 12.143650 4.284430 0.000000 6.624007 2.868881 8.499991 9.441475 4.560937 10.660407 11.789714 12.221770 8.564877 9.409863 9.439074 9.498721 7.239131 9.129514 6.197743 7.276442 5.078808 6.368850 5.186038 10.966253 12.623652 3.388002 2.152511 3.882212 1.082301 3.410749 2.155647 10.401087 8.993974 9.796017 10.507360 8.777929 9.966543 8.191443 9.239637 8.226142 4.414437 6.745333 10.359286 13.638053 2.492543 4.964933 0.000000 7.151892 2.869042 9.675521 10.216873 4.546130 10.869055 11.963920 12.704143 9.226866 10.913511 9.510906 10.855337 7.809600 11.199029 6.701662 7.776268 5.426172 6.729240 5.451625 11.382422 12.963665 3.387312 3.882261 2.154165 3.411091 1.082287 2.154426 11.741043 8.869021 9.527444 11.867829 10.387137 12.178393 10.483432 11.336835 8.757826 4.646700 7.036296 10.855175 13.985576 4.965224 2.495538 4.302041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4168795 0.0644530 0.0627189 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= 714 710 710 714 714 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 2681.1168871942 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 -0.0509281184 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 2687.3939023999 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 -0.0514038867 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 2687.5207832126 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 -0.0515162173 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 2686.6558337366 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 -0.0514554962 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 2688.3841333854 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 -0.0514873949 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 2690.0293388320 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 -0.0515862008 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 2689.8127195747 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 -0.0515828590 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 2688.3103185425 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 -0.0515343681 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 2688.1068434363 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 -0.0516068237 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 2688.1830604252 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 -0.0516053794 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 2688.3763327546 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 -0.0516213476 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 2689.7595713884 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 -0.0517992457 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 2689.5173842519 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 -0.0517647965 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 2688.5657956885 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 -0.0516297888 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 2691.7573824472 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 -0.0521081926 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 2689.4821934805 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 -0.0517789287 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 2689.3849773027 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 -0.0517524043 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 2688.6861398515 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 -0.0516472496 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 2697.4811945582 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 -0.0525852568 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 2689.8233771321 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 -0.0517626037 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 2689.4742644750 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 -0.0517545383 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 2689.7055314240 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 -0.0518357656 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 2689.2648501276 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 -0.0517644878 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 2689.4227540676 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 -0.0517643888 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 2689.4192650966 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 -0.0517870242 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 2688.9043567241 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 -0.0517493582 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 2689.1624706856 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 -0.0517576971 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 2689.3378173625 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 -0.0517803657 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 2689.0939500959 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 -0.0517616675 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 2689.1556281208 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 -0.0517580858 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 2688.7786934814 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 -0.0517354478 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 2689.0490826736 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 -0.0517512711 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 2686.3399204703 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 -0.0516391257 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 2688.4740800703 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 -0.0517270065 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 2688.8746986908 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 -0.0517447226 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 2688.9920226264 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 -0.0517491187 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 2687.4823838298 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 -0.0516260081 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 2688.7714322083 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 -0.0517301954 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 2689.0694641324 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 -0.0517519600 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 2688.7291802431 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 -0.0517207412 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 2688.9580113506 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 -0.0517427922 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 2688.3250006626 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 -0.0516668287 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 2688.8120464348 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 -0.0517209019 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 2688.9319419627 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 -0.0517394529 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 2681.9855016593 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 -0.0511841168 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 2686.8245704322 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 -0.0515766803 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 2688.1578960529 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 -0.0516811368 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 2688.8641833700 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 -0.0517266582 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 2688.2541885186 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 -0.0516397954 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 2688.4925250709 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 -0.0516995615 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 2689.9138681353 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 -0.0517493703 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 2690.7202031906 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 -0.0517614073 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 2691.1883287159 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 -0.0517748196 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 2689.3633903314 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 -0.0517269383 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 2690.6917254750 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 -0.0517601878 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 2694.1898720433 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 -0.0518881034 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 2691.6869151959 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 -0.0518016269 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 2691.8041103046 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 -0.0518134229 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 2689.3549137496 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 -0.0517284255 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 2691.9050270549 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 -0.0518108978 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 2690.1337146075 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 -0.0517557267 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 2690.2732338316 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 -0.0517603231 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 2690.3225642518 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 -0.0517619577 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 2690.3390092791 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 -0.0517625038 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 2690.3444265903 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 -0.0517626838 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 2690.3461758731 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 -0.0517627419 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 2690.3467703552 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 -0.0517627617 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 2690.3469431482 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 -0.0517627674 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 2693.0531254350 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 -0.0519144541 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 2691.1187582872 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 -0.0518098895 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 2691.3795099285 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 -0.0517184107 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 2692.3594182243 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 -0.0518155964 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 2691.1763157631 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 -0.0518097488 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 2691.4457545784 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 -0.0517379007 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 2691.2083994512 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 -0.0517893959 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 2690.8688523600 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 -0.0517940578 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 2691.0715015077 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 -0.0518070306 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 2691.1699007767 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 -0.0518095822 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 2691.1687458041 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 -0.0518095523 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 2691.1685377890 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 -0.0518095469 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 2692.3046480730 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 -0.0518157499 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 2692.4143275388 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 -0.0518732945 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 2691.7682971068 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 -0.0518278517 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 2691.2338202157 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 -0.0518109544 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 2691.0869204860 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 -0.0518073924 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 2691.0906058533 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 -0.0518074793 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 2691.0914849123 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 -0.0518075000 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 2691.2337929034 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 -0.0518109537 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 2691.0917424991 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 -0.0518075061 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 2691.0918040355 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 -0.0518075075 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 2692.5617447976 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 -0.0519316656 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 2692.5123717442 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 -0.0517420725 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 2691.4171694546 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 -0.0517864495 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 2691.1335198596 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 -0.0518041666 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 2699.2347779177 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 -0.0522900286 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 2692.6148896623 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 -0.0519152492 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 2689.5808851751 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 -0.0517367480 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 2693.8834550927 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 -0.0518813475 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 2690.9034203919 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 -0.0517695431 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 2690.6774104485 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 -0.0516303333 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 2693.2638543388 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 -0.0520675382 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 2698.0082827385 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 -0.0522559997 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 2691.4023099012 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 -0.0518018554 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 2689.3860657092 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 -0.0517055757 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 2691.2487034297 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 -0.0517723739 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 2692.7866309760 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 -0.0518967809 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 2691.6687559684 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 -0.0518147574 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 2688.0920888741 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 -0.0516011282 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 2692.9241025592 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 -0.0517927423 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 2691.8486861333 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 -0.0518104091 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 2689.1505774274 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 -0.0516799106 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 2692.1242849962 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 -0.0517963425 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 2691.5339932169 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 -0.0517701293 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 2691.7200311638 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 -0.0517936276 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 2690.7049103716 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 -0.0517769053 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 2691.0384531592 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 -0.0517565778 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 2690.7307796520 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 -0.0517276468 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 2690.5108699547 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 -0.0517056244 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 2690.5813213478 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 -0.0517155467 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 2690.4356968955 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 -0.0517191053 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 2690.5192441398 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 -0.0517207418 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 2690.4342717777 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 -0.0517134977 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 2690.4741287999 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 -0.0517185168 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 2690.2515686953 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 -0.0516886193 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 2690.3851409227 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 -0.0517072557 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 2690.4196273912 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 -0.0517127053 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 2690.2851561192 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 -0.0517064667 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 2690.3218086906 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 -0.0517107613 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 2690.3278633366 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 -0.0517091985 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 2690.3584233348 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 -0.0517107941 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.49D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37247611523 -2044.62584369748 -0.253367582256 -2044.92880074792 -0.302957050438 -2044.94931461161 -0.020513863687 -2044.96097779005 -0.011663178439 -2044.96138555532 -0.000407765269 -2044.96144250649 -0.000056951172 -2044.96144527672 -0.000002770233 -2044.96144552468 -0.000000247964 -2044.96144556375 -0.000000039070 -2044.96144556590 -0.000000002145 -2044.96144556621 -0.000000000315 -2044.96144556626 -0.000000000045 -2044.96144556631 -0.000000000053 -2044.96144556637 -0.000000000058 -2044.96144557 15 2.039035251436e+03 -1.023429581655e+04 3.437276498950e+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. 1.35601101e+00 2.79927074e-01 1.25467994e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.000572566 0.003656660 0.016212701 -0.011773593 -0.006142478 0.008059077 -0.001713584 -0.001439282 0.014900807 0.007313450 0.006356964 -0.012627975 -0.002985374 0.003293380 -0.011828062 -0.012602148 -0.000891198 0.003660487 0.003357889 0.004903018 -0.018181447 0.011669911 -0.000104720 0.009955080 -0.011115851 0.010098608 -0.002886951 0.008919170 -0.009580376 -0.000072178 -0.006945133 0.005703040 -0.001042520 0.004823574 -0.012178707 -0.003070354 -0.000057212 0.000019154 -0.000965206 -0.001063184 -0.003738312 0.002068944 -0.001719162 -0.001171148 -0.006839378 0.002942777 -0.000343694 -0.004730328 -0.003962495 0.000672547 0.003388903 0.000484586 -0.000062732 -0.004553743 0.007418182 0.000126409 0.002474899 -0.010317709 -0.004052729 0.012308008 0.018185022 0.003552244 -0.003651698 -0.005515837 -0.002222430 0.004758671 0.003815265 -0.003625213 0.000297257 -0.001576139 0.003546390 -0.002814020 0.001800757 -0.004189586 0.002395737 -0.004409214 0.003084797 -0.000635618 0.005921392 0.003068075 -0.004144284 -0.000505342 0.001944593 -0.000119604 0.000320146 -0.001753860 0.000806600 0.000513987 -0.001631130 -0.001325832 0.000738939 0.001152517 -0.000082763 -0.001744720 0.001472902 0.000551130 0.001866130 -0.001326938 -0.001070136 -0.001794849 0.000849320 -0.001098366 0.000025454 0.001270135 0.002006267 0.001924547 -0.000069519 0.000921331 -0.000423344 -0.000625623 -0.000984403 -0.001476580 -0.000348715 -0.000493350 -0.000955453 -0.000547417 -0.000847897 0.000526532 0.000183730 -0.000335575 0.001128438 0.001280091 -0.000710411 0.001229505 0.000784912 -0.000776898 -0.000392814 -0.001037443 0.000802667 -0.001303350 0.000063765 0.000320430 0.018185022 0.005314252 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96772473410 -2044.96772736472 -0.000002630616 -2044.96772735282 0.000000011895 -2044.96772739280 -0.000000039978 -2044.96772739297 -0.000000000173 -2044.96772739350 -0.000000000528 -2044.96772739330 0.000000000197 -2044.96772739317 0.000000000132 -2044.96772739 8 2.038167437004e+03 -1.018858958039e+04 3.415138628327e+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) PT1617023.400S Wed Jul 7 02:36:21 2021 1.13807600e+00 1.29604422e+00 6.32045166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9677274 5.707E-9 3.164E-6 -11.9505727,10.5512503,1.3993224,-21.6447206,-4.8422346,-0.2897603 C01 [X(C19H17Cl2N3O3)] -0.7991319 -1.2988809 -1.0240729 0.000000534 0.000001114 0.000004841 0.000000744 0.000002497 0.000004107 0.000000438 -0.000003342 0.000002790 -0.000000982 0.000000437 -0.000002611 -0.000000288 0.000003716 0.000001977 -0.000004202 -0.000001145 -0.000002755 0.000002055 -0.000001844 -0.000000203 0.000002719 -0.000002165 -0.000003439 0.000010426 -0.000010081 -0.000010300 0.000002559 0.000007676 -0.000001249 0.000003210 0.000000070 0.000000109 -0.000008836 0.000000790 -0.000005004 0.000001680 -0.000000285 0.000002381 -0.000001126 -0.000000844 0.000001818 0.000000827 -0.000001005 0.000000562 -0.000000083 0.000001395 -0.000004455 -0.000003355 0.000002741 -0.000000425 -0.000001143 0.000000889 -0.000000622 -0.000000940 -0.000005349 0.000000990 0.000002657 -0.000001034 -0.000005567 0.000000253 -0.000001042 -0.000004510 -0.000003571 0.000003621 0.000004667 -0.000005964 -0.000001602 0.000003464 0.000005343 0.000001808 -0.000001822 0.000004159 -0.000000450 0.000004381 -0.000002432 -0.000001063 0.000007155 -0.000002600 0.000007183 0.000003341 -0.000001375 -0.000005020 -0.000000104 0.000001738 0.000000723 -0.000000453 0.000000781 -0.000001273 -0.000002348 -0.000000842 -0.000001971 -0.000001417 -0.000000401 -0.000000557 -0.000001324 -0.000000723 -0.000001481 -0.000000869 -0.000000143 0.000000330 -0.000000334 0.000000617 -0.000001594 -0.000000366 -0.000001102 -0.000000972 -0.000000403 0.000001108 0.000001403 -0.000000399 -0.000002899 -0.000001245 0.000001404 0.000002201 0.000000136 -0.000002947 0.000001844 -0.000003006 -0.000004412 0.000000810 0.000000824 0.000002860 -0.000000848 0.000002051 0.000002974 -0.000002537 0.000005223 0.000004663 -0.000000310 0.000003743 0.000003856 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-CIBELES2-301 PAULAPLA Optimization difenoconazole_RR CONF81 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 CONF81 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/CONF81/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 1.7709 1.767 1.4276 1.454 1.4191 1.4378 1.3818 1.3973 1.3632 1.4523 1.3442 1.3208 1.3267 1.3631 1.5426 1.5336 1.5184 1.5111 1.0953 1.0871 1.0885 1.0885 1.0957 1.3994 1.4007 1.0935 1.0929 1.0923 1.3926 1.387 1.0813 1.3918 1.0808 1.3925 1.0828 1.078 1.0788 1.3911 1.3887 1.3921 1.0831 1.394 1.0828 1.3924 1.0823 1.3909 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 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 26 109.018 107.234 118.9458 122.7077 109.444 127.4208 102.5981 102.5766 106.3108 111.3131 109.9241 107.1509 111.3905 110.6489 101.5079 109.602 108.2368 115.8714 109.96 111.0475 111.9276 107.9182 108.8432 110.2439 108.9278 108.9243 102.1796 108.0844 110.3602 113.9086 111.4906 110.454 124.323 119.076 116.5982 109.6001 110.5545 110.5984 108.8322 108.1922 109.0092 122.07 115.4845 122.4452 122.3601 118.4759 119.1616 118.9261 120.1392 120.9347 119.2254 121.0857 119.6888 122.987 116.5561 120.4372 110.4689 122.7059 126.8208 114.9043 121.7329 123.3606 119.8297 118.5854 121.5185 119.3683 119.9244 120.707 119.3816 119.8321 120.7863 118.9635 120.3814 120.6544 118.9511 120.3774 120.6712 119.0624 119.1215 121.8161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2.5818 -113.7762 123.2643 -23.4977 -146.5364 92.2159 21.2528 140.3726 -98.4801 -35.3638 -155.804 83.3122 -13.6274 167.9844 -74.66 108.2559 -173.7743 -0.7711 89.722 -148.7995 -30.7327 -81.9619 39.5166 157.5834 0.9744 -179.7461 173.5591 -7.1614 0.342 -179.1394 -0.7076 -179.9503 0.2151 179.687 49.8771 -70.2519 170.2825 -65.9654 173.9055 54.44 172.4201 52.291 -67.1745 52.5565 -128.0706 170.125 -10.502 -70.7929 108.58 35.138 151.437 -82.7345 153.7736 -89.9273 35.9012 -79.3006 36.9985 162.827 179.0866 59.1217 -61.7123 65.0029 -54.962 -175.796 -61.3763 178.6588 57.8247 0.3864 -179.8292 -179.0007 0.7837 179.6685 0.238 -0.9107 179.6588 179.7396 -0.2022 -0.058 -179.9998 0.3081 -179.5302 179.7348 -0.1034 -178.9159 -0.5881 1.0254 179.3533 178.9 0.468 -1.2594 -179.6915 -177.1391 3.0665 -0.1428 -179.9371 176.9194 -3.0934 -0.1132 179.8739 0.2036 179.9186 179.9963 -0.2886 0.3006 -179.879 -179.6864 0.134 179.8952 -0.0125 0.181 -179.7267 179.8506 -0.2417 0.0307 179.9384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00044 0.00204 0.00258 0.00452 0.00561 0.00668 0.00865 0.00937 0.01153 0.01418 0.01647 0.01682 0.01745 0.01805 0.01840 0.02058 0.02139 0.02320 0.02429 0.02539 0.02572 0.02578 0.02688 0.02770 0.02938 0.03014 0.03044 0.03480 0.03695 0.03909 0.04189 0.04236 0.04404 0.04455 0.04697 0.05138 0.05283 0.05820 0.06063 0.07113 0.07285 0.08379 0.08834 0.09175 0.10008 0.10366 0.10646 0.10914 0.11028 0.11197 0.11527 0.11602 0.11671 0.11790 0.12014 0.12137 0.12252 0.12382 0.14689 0.14762 0.15326 0.15536 0.15909 0.17363 0.17500 0.17700 0.18045 0.19268 0.19324 0.19774 0.20389 0.20758 0.21326 0.21647 0.22313 0.22363 0.23556 0.24107 0.24553 0.25025 0.25047 0.25436 0.27975 0.29283 0.29449 0.29512 0.30051 0.30393 0.31953 0.32926 0.33239 0.33528 0.33568 0.34182 0.34361 0.34507 0.34820 0.34946 0.35241 0.35975 0.35999 0.36083 0.36213 0.36266 0.36293 0.36560 0.36991 0.37129 0.37501 0.38026 0.38435 0.39727 0.40936 0.41077 0.41722 0.43371 0.44892 0.45748 0.46545 0.46751 0.48448 0.48694 0.51097 0.51924 0.54350 0.54848 Angle between quadratic step and forces= 78.92 degrees. 1 2 0.00042150 0.00000008 0.00000003 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 3.34653 3.33907 2.69783 2.74775 2.68177 2.71706 2.61125 2.64060 2.57610 2.74437 2.54019 2.49591 2.50705 2.57582 2.91500 2.89817 2.86936 2.85553 2.06981 2.05434 2.05705 2.05704 2.07050 2.64446 2.64697 2.06633 2.06527 2.06406 2.63161 2.62103 2.04344 2.63006 2.04250 2.63141 2.04619 2.03709 2.03867 2.62878 2.62425 2.63068 2.04670 2.63426 2.04628 2.63123 2.04525 2.62833 2.04523 1.90272 1.87159 2.07600 2.14165 1.91016 2.22391 1.79067 1.79030 1.85547 1.94278 1.91854 1.87014 1.94413 1.93119 1.77165 1.91292 1.88909 2.02234 1.91916 1.93814 1.95351 1.88353 1.89967 1.92412 1.90115 1.90109 1.78337 1.88643 1.92615 1.98808 1.94588 1.92779 2.16985 2.07827 2.03502 1.91288 1.92954 1.93031 1.89948 1.88831 1.90257 2.13052 2.01558 2.13707 2.13559 2.06779 2.07976 2.07565 2.09682 2.11071 2.08087 2.11334 2.08896 2.14653 2.03429 2.10203 1.92805 2.14162 2.21344 2.00546 2.12464 2.15305 2.09142 2.06971 2.12090 2.08337 2.09308 2.10673 2.08360 2.09147 2.10812 2.07631 2.10105 2.10582 2.07609 2.10098 2.10611 2.07803 2.07906 2.12609 0.04506 -1.98577 2.15137 -0.41011 -2.55754 1.60947 0.37093 2.44996 -1.71880 -0.61722 -2.71929 1.45407 -0.23784 2.93188 -1.30306 1.88942 -3.03293 -0.01346 1.56594 -2.59704 -0.53639 -1.43051 0.68969 2.75035 0.01701 -3.13716 3.02918 -0.12499 0.00597 -3.12657 -0.01235 -3.14073 0.00375 3.13613 0.87052 -1.22613 2.97199 -1.15131 3.03522 0.95016 3.00930 0.91265 -1.17242 0.91728 -2.23525 2.96924 -0.18330 -1.23557 1.89508 0.61327 2.64307 -1.44399 2.68386 -1.56953 0.62659 -1.38406 0.64575 2.84187 3.12565 1.03187 -1.07708 1.13451 -0.95927 -3.06822 -1.07122 3.11818 1.00923 0.00674 -3.13861 -3.12415 0.01368 3.13581 0.00415 -0.01589 3.13564 3.13705 -0.00353 -0.00101 -3.14159 0.00538 -3.13339 3.13696 -0.00180 -3.12267 -0.01026 0.01790 3.13030 3.12239 0.00817 -0.02198 -3.13621 -3.09166 0.05352 -0.00249 -3.14050 3.08783 -0.05399 -0.00198 3.13939 0.00355 3.14017 3.14153 -0.00504 0.00525 -3.13948 -3.13612 0.00234 3.13976 -0.00022 0.00316 -3.13682 3.13899 -0.00422 0.00054 3.14052 0.00000 -0.00000 0.00000 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0.00525 -3.13948 -3.13610 0.00235 3.13973 -0.00024 0.00312 -3.13685 3.13901 -0.00421 0.00056 3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.002135 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.035161e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.3584233348 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 -0.0517107941 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.891615 0.000000 3.068945 10.369623 0.000000 4.609325 11.323878 2.278167 0.000000 5.117135 5.911764 6.394450 6.328134 0.000000 4.384620 12.088382 2.837973 2.903872 7.874686 0.000000 5.694815 13.284248 3.784568 3.144955 8.733411 1.363211 0.000000 5.803058 13.692890 4.051937 4.570275 9.888426 2.194135 2.262443 0.000000 3.212972 10.289144 1.427628 1.419132 5.728198 2.482265 3.315451 4.329277 0.000000 4.488399 11.496312 1.454049 2.300873 7.341809 3.373974 3.880049 4.103914 2.346331 0.000000 3.433907 10.827358 2.453247 2.384214 6.453010 1.452256 2.471215 3.600498 1.542552 3.407312 0.000000 5.112044 11.642676 2.302334 1.437804 6.873553 3.766578 3.965872 4.916872 2.300060 1.518402 3.530770 0.000000 2.779573 8.931750 2.425372 2.440000 4.196929 3.821231 4.701991 5.768525 1.533646 3.466871 2.529830 3.207001 0.000000 4.963899 11.404352 2.423192 3.661706 7.754283 4.751514 5.317187 5.150509 3.597248 1.511079 4.760286 2.567345 4.365053 0.000000 1.770909 7.715819 3.023669 3.762711 3.686897 4.538650 5.639009 6.365192 2.594345 4.300855 3.246445 4.385046 1.399389 4.926043 0.000000 4.047366 9.044884 3.552610 2.743563 3.634145 4.787582 5.399564 6.805582 2.530217 4.244029 3.509503 3.486502 1.400716 5.101922 2.382338 0.000000 2.682839 6.512102 4.343192 4.876257 2.437327 5.873085 6.930497 7.746659 3.876868 5.528300 4.517300 5.457871 2.447161 5.999920 1.392589 2.774772 0.000000 4.539316 8.065666 4.726123 4.123284 2.359854 6.065344 6.729296 8.112316 3.827882 5.477259 4.708013 4.748946 2.442424 6.141061 2.770849 1.386987 2.416526 0.000000 3.991241 6.727804 5.038234 5.009145 1.381817 6.520882 7.394821 8.519488 4.349363 6.016801 5.115194 5.596405 2.816769 6.527133 2.398171 2.397645 1.391767 1.392484 0.000000 4.496031 12.380742 3.061966 3.871025 8.666571 1.344212 2.210257 1.326674 3.294673 3.527594 2.507677 4.379844 4.624875 4.640498 5.099362 5.766901 6.472404 7.012816 7.309070 0.000000 6.351503 14.143121 4.340881 4.135957 9.854916 2.094808 1.320780 1.363067 4.258355 4.234175 3.495791 4.631556 5.730842 5.491124 6.567041 6.543694 7.916266 7.891429 8.493854 2.098935 0.000000 5.282542 4.515552 7.054721 7.358186 1.397347 8.656063 9.642638 10.574139 6.580345 8.093271 7.257234 7.832035 5.064609 8.350632 4.217952 4.784385 2.830630 3.634825 2.393954 9.300666 10.693066 0.000000 5.469299 4.023167 7.163926 7.737916 2.412787 9.125219 10.162309 10.895535 6.948295 8.111748 7.803128 7.975095 5.500340 8.113628 4.595594 5.339397 3.321846 4.307185 3.123050 9.634695 11.121250 1.391092 0.000000 5.828414 4.024313 7.957190 8.271722 2.395406 9.259423 10.273065 11.198725 7.407528 9.109115 7.848646 8.895080 5.920874 9.460382 4.974944 5.720259 3.614898 4.603619 3.365851 9.899469 11.336171 1.388693 2.425571 0.000000 6.167212 2.729674 8.163543 8.957658 3.680432 10.136061 11.248607 11.813166 8.067913 9.157572 8.849858 9.164972 6.668693 9.051546 5.614300 6.649142 4.379146 5.663813 4.414246 10.532161 12.149466 2.402601 1.392094 2.799932 0.000000 6.493681 2.729220 8.873990 9.427595 3.670393 10.262140 11.353606 12.099115 8.471883 10.058018 8.894741 9.981462 7.024418 10.282990 5.933976 6.962592 4.609963 5.895383 4.592417 10.780569 12.351787 2.402331 2.799994 1.393989 2.432106 0.000000 6.631086 1.766961 8.948329 9.715152 4.144952 10.649451 11.787459 12.370296 8.748061 10.061086 9.333299 10.082596 7.330788 10.079724 6.192214 7.341553 4.908371 6.317619 4.993767 11.058711 12.713857 2.748592 2.398740 2.398897 1.392387 1.390851 0.000000 5.043282 12.395414 2.076233 2.705313 8.267436 2.968688 3.271580 3.211403 2.851184 1.095299 3.468123 2.154222 4.218764 2.161448 5.062624 5.046409 6.369546 6.350272 6.913983 2.923466 3.352798 9.029144 9.105001 9.978322 10.131165 10.929054 10.980489 0.000000 2.718944 10.178465 2.798996 3.330488 6.271539 2.064532 3.283694 3.949359 2.172962 4.024131 1.087110 4.371672 2.712671 5.200262 2.930826 3.870384 4.158025 4.871723 4.983396 2.698949 4.132210 6.903989 7.456730 7.368167 8.388981 8.315065 8.766743 4.137843 0.000000 4.167118 11.088533 3.370279 2.574930 6.374974 2.077292 2.607577 4.248205 2.157254 4.181651 1.088545 3.945622 2.812429 5.596702 3.656356 3.413517 4.741237 4.549903 5.107762 3.332012 3.837299 7.302282 8.009575 7.821402 9.118852 8.957948 9.531555 4.248204 1.770400 0.000000 6.153642 12.691574 3.251455 2.055203 7.781145 4.180197 4.026712 5.059105 3.207747 2.197766 4.204446 1.088536 4.197722 3.113556 5.435511 4.318415 6.492619 5.570593 6.537762 4.792095 4.574335 8.804182 8.965763 9.874025 10.181368 10.995145 11.114134 2.420490 5.151123 4.493403 0.000000 5.191523 11.056495 2.754203 2.089004 6.268150 4.681361 4.987210 5.940838 2.753761 2.173699 4.193253 1.095659 3.140492 2.700815 4.240237 3.152876 5.103784 4.223712 5.083825 5.301144 5.709907 7.225031 7.274670 8.382648 8.487226 9.459742 9.485966 3.060360 4.922033 4.558715 1.794143 0.000000 6.049512 12.341619 3.369803 4.164045 8.581275 5.386903 5.723815 5.554153 4.406444 2.141856 5.546529 2.862184 5.244070 1.093457 5.927722 5.819996 6.971274 6.872362 7.382328 5.274181 5.782959 9.235262 8.969201 10.392735 9.930104 11.239401 11.010740 2.501149 6.102330 6.309623 3.038302 2.994452 0.000000 4.765019 10.575099 2.676097 3.862945 7.007769 5.345517 6.007317 6.040510 3.713864 2.153464 5.065636 2.801507 4.090949 1.092892 4.532333 4.698437 5.420944 5.556647 5.868528 5.370309 6.348535 7.556140 7.220911 8.730998 8.156078 9.525806 9.249937 3.069093 5.429837 5.846438 3.506961 2.503240 1.778079 0.000000 4.844862 11.411309 2.696984 4.401477 8.238726 4.885063 5.582644 4.978303 4.069236 2.153533 5.022262 3.498715 4.860661 1.092252 5.188437 5.794800 6.293893 6.803570 7.013880 4.481747 5.579441 8.694911 8.398710 9.737161 9.212657 10.454538 10.197737 2.493074 5.287754 5.978069 4.055965 3.726860 1.770428 1.779061 0.000000 4.915083 10.064917 3.793775 2.321116 4.492519 4.757165 5.101062 6.724607 2.689998 4.162629 3.656460 3.078742 2.139078 5.133319 3.363623 1.081344 3.856107 2.134169 3.375074 5.841505 6.270596 5.729852 6.281887 6.672452 7.622884 7.951543 8.345870 4.878179 4.276353 3.410660 3.699366 2.801393 5.686956 4.839669 5.953451 0.000000 2.777750 5.596511 5.038402 5.849544 2.709725 6.559536 7.707266 8.325928 4.742372 6.288450 5.255346 6.385772 3.419200 6.632634 2.149194 3.855543 1.080846 3.400630 2.156810 7.018371 8.624673 2.540729 2.911972 3.105404 3.699240 3.858191 4.090756 7.107665 4.716268 5.546586 7.444916 6.039542 7.645080 6.031039 6.786159 4.936886 0.000000 5.621645 8.442642 5.630455 4.726162 2.563737 6.880695 7.402677 8.941071 4.685880 6.222672 5.560669 5.299099 3.423635 6.869435 3.853628 2.155694 3.394012 1.082795 2.145932 7.903621 8.603208 3.942706 4.654734 4.890101 6.033044 6.218464 6.679315 7.092736 5.818268 5.270779 5.987993 4.690932 7.495888 6.254948 7.620785 2.473025 4.291948 0.000000 3.843084 11.702133 2.979629 4.347731 8.442212 2.129521 3.236329 2.153209 3.469228 3.704118 2.822828 4.767433 4.592311 4.578473 4.778169 5.877373 6.120187 7.019300 7.116057 1.077983 3.156154 8.927038 9.178179 9.492121 9.969845 10.265522 10.472940 3.290095 2.638741 3.789780 5.345996 5.556523 5.346548 5.218962 4.224858 6.135135 6.526515 7.988845 0.000000 7.423287 15.196353 5.285391 4.859894 10.779442 3.135197 2.099325 2.153851 5.189800 4.980460 4.485991 5.258097 6.669106 6.179454 7.580236 7.375184 8.917689 8.736310 9.425613 3.140512 1.078817 11.669275 12.108905 12.326963 13.166134 13.372187 13.747508 4.029503 5.172238 4.697835 4.992031 6.351849 6.310439 7.088238 6.303790 6.988542 9.658477 9.379075 4.169233 0.000000 5.412697 4.886062 6.692084 7.256333 2.641282 8.872858 9.863897 10.582600 6.574437 7.495365 7.605235 7.327457 5.189023 7.382504 4.445731 4.982130 3.346546 4.042312 3.076499 9.369582 10.791196 2.147409 1.083066 3.400963 2.156570 3.882939 3.388439 8.532447 7.375028 7.867496 8.289361 6.544048 8.173085 6.429667 7.725053 5.854468 3.185835 4.373839 8.950353 11.750903 0.000000 6.037336 4.887924 8.121231 8.230026 2.612485 9.113958 10.063368 11.126446 7.406219 9.300564 7.686334 9.004980 5.949533 9.812744 5.115233 5.679012 3.844641 4.582402 3.498722 9.843861 11.178090 2.144090 3.400501 1.082845 3.882634 2.158927 3.388664 10.110389 7.214839 7.524484 9.945900 8.570488 10.745524 9.158336 10.125928 6.572692 3.492480 4.805480 9.509965 12.143650 4.284430 0.000000 6.624007 2.868881 8.499991 9.441475 4.560937 10.660407 11.789714 12.221770 8.564877 9.409863 9.439074 9.498721 7.239131 9.129514 6.197743 7.276442 5.078808 6.368850 5.186038 10.966253 12.623652 3.388002 2.152511 3.882212 1.082301 3.410749 2.155647 10.401087 8.993974 9.796017 10.507360 8.777929 9.966543 8.191443 9.239637 8.226142 4.414437 6.745333 10.359286 13.638053 2.492543 4.964933 0.000000 7.151892 2.869042 9.675521 10.216873 4.546130 10.869055 11.963920 12.704143 9.226866 10.913511 9.510906 10.855337 7.809600 11.199029 6.701662 7.776268 5.426172 6.729240 5.451625 11.382422 12.963665 3.387312 3.882261 2.154165 3.411091 1.082287 2.154426 11.741043 8.869021 9.527444 11.867829 10.387137 12.178393 10.483432 11.336835 8.757826 4.646700 7.036296 10.855175 13.985576 4.965224 2.495538 4.302041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4168795 0.0644530 0.0627189 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.49D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96772739339 -2044.96772739 1 2.038167436120e+03 -1.018858958401e+04 3.415138632830e+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= 3.20D+02 6.36D+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= 5.27D+01 8.76D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 3.78D-01 3.92D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.87D-03 2.93D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.32D-06 2.12D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.49D-08 1.08D-05. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.44D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.31D-14 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.221 -33.382 377.428 -4.812 -27.689 326.506 465.568 -38.602 415.168 -5.482 -36.265 350.796 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT165576.100S Wed Jul 7 05:29:18 2021 1.13807538e+00 1.29604348e+00 6.32044881e-01 4.63220966e+02 -3.33816493e+01 3.77428443e+02 -4.81158541e+00 -2.76891263e+01 3.26505533e+02 -9.6936 -4.5752 -0.0026 -0.0020 -0.0009 4.9826 12.8046 20.1793 24.2520 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 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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 7-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 CONF81 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 2690.3584233348 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 -0.0517107941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.891615 0.000000 3.068945 10.369623 0.000000 4.609325 11.323878 2.278167 0.000000 5.117135 5.911764 6.394450 6.328134 0.000000 4.384620 12.088382 2.837973 2.903872 7.874686 0.000000 5.694815 13.284248 3.784568 3.144955 8.733411 1.363211 0.000000 5.803058 13.692890 4.051937 4.570275 9.888426 2.194135 2.262443 0.000000 3.212972 10.289144 1.427628 1.419132 5.728198 2.482265 3.315451 4.329277 0.000000 4.488399 11.496312 1.454049 2.300873 7.341809 3.373974 3.880049 4.103914 2.346331 0.000000 3.433907 10.827358 2.453247 2.384214 6.453010 1.452256 2.471215 3.600498 1.542552 3.407312 0.000000 5.112044 11.642676 2.302334 1.437804 6.873553 3.766578 3.965872 4.916872 2.300060 1.518402 3.530770 0.000000 2.779573 8.931750 2.425372 2.440000 4.196929 3.821231 4.701991 5.768525 1.533646 3.466871 2.529830 3.207001 0.000000 4.963899 11.404352 2.423192 3.661706 7.754283 4.751514 5.317187 5.150509 3.597248 1.511079 4.760286 2.567345 4.365053 0.000000 1.770909 7.715819 3.023669 3.762711 3.686897 4.538650 5.639009 6.365192 2.594345 4.300855 3.246445 4.385046 1.399389 4.926043 0.000000 4.047366 9.044884 3.552610 2.743563 3.634145 4.787582 5.399564 6.805582 2.530217 4.244029 3.509503 3.486502 1.400716 5.101922 2.382338 0.000000 2.682839 6.512102 4.343192 4.876257 2.437327 5.873085 6.930497 7.746659 3.876868 5.528300 4.517300 5.457871 2.447161 5.999920 1.392589 2.774772 0.000000 4.539316 8.065666 4.726123 4.123284 2.359854 6.065344 6.729296 8.112316 3.827882 5.477259 4.708013 4.748946 2.442424 6.141061 2.770849 1.386987 2.416526 0.000000 3.991241 6.727804 5.038234 5.009145 1.381817 6.520882 7.394821 8.519488 4.349363 6.016801 5.115194 5.596405 2.816769 6.527133 2.398171 2.397645 1.391767 1.392484 0.000000 4.496031 12.380742 3.061966 3.871025 8.666571 1.344212 2.210257 1.326674 3.294673 3.527594 2.507677 4.379844 4.624875 4.640498 5.099362 5.766901 6.472404 7.012816 7.309070 0.000000 6.351503 14.143121 4.340881 4.135957 9.854916 2.094808 1.320780 1.363067 4.258355 4.234175 3.495791 4.631556 5.730842 5.491124 6.567041 6.543694 7.916266 7.891429 8.493854 2.098935 0.000000 5.282542 4.515552 7.054721 7.358186 1.397347 8.656063 9.642638 10.574139 6.580345 8.093271 7.257234 7.832035 5.064609 8.350632 4.217952 4.784385 2.830630 3.634825 2.393954 9.300666 10.693066 0.000000 5.469299 4.023167 7.163926 7.737916 2.412787 9.125219 10.162309 10.895535 6.948295 8.111748 7.803128 7.975095 5.500340 8.113628 4.595594 5.339397 3.321846 4.307185 3.123050 9.634695 11.121250 1.391092 0.000000 5.828414 4.024313 7.957190 8.271722 2.395406 9.259423 10.273065 11.198725 7.407528 9.109115 7.848646 8.895080 5.920874 9.460382 4.974944 5.720259 3.614898 4.603619 3.365851 9.899469 11.336171 1.388693 2.425571 0.000000 6.167212 2.729674 8.163543 8.957658 3.680432 10.136061 11.248607 11.813166 8.067913 9.157572 8.849858 9.164972 6.668693 9.051546 5.614300 6.649142 4.379146 5.663813 4.414246 10.532161 12.149466 2.402601 1.392094 2.799932 0.000000 6.493681 2.729220 8.873990 9.427595 3.670393 10.262140 11.353606 12.099115 8.471883 10.058018 8.894741 9.981462 7.024418 10.282990 5.933976 6.962592 4.609963 5.895383 4.592417 10.780569 12.351787 2.402331 2.799994 1.393989 2.432106 0.000000 6.631086 1.766961 8.948329 9.715152 4.144952 10.649451 11.787459 12.370296 8.748061 10.061086 9.333299 10.082596 7.330788 10.079724 6.192214 7.341553 4.908371 6.317619 4.993767 11.058711 12.713857 2.748592 2.398740 2.398897 1.392387 1.390851 0.000000 5.043282 12.395414 2.076233 2.705313 8.267436 2.968688 3.271580 3.211403 2.851184 1.095299 3.468123 2.154222 4.218764 2.161448 5.062624 5.046409 6.369546 6.350272 6.913983 2.923466 3.352798 9.029144 9.105001 9.978322 10.131165 10.929054 10.980489 0.000000 2.718944 10.178465 2.798996 3.330488 6.271539 2.064532 3.283694 3.949359 2.172962 4.024131 1.087110 4.371672 2.712671 5.200262 2.930826 3.870384 4.158025 4.871723 4.983396 2.698949 4.132210 6.903989 7.456730 7.368167 8.388981 8.315065 8.766743 4.137843 0.000000 4.167118 11.088533 3.370279 2.574930 6.374974 2.077292 2.607577 4.248205 2.157254 4.181651 1.088545 3.945622 2.812429 5.596702 3.656356 3.413517 4.741237 4.549903 5.107762 3.332012 3.837299 7.302282 8.009575 7.821402 9.118852 8.957948 9.531555 4.248204 1.770400 0.000000 6.153642 12.691574 3.251455 2.055203 7.781145 4.180197 4.026712 5.059105 3.207747 2.197766 4.204446 1.088536 4.197722 3.113556 5.435511 4.318415 6.492619 5.570593 6.537762 4.792095 4.574335 8.804182 8.965763 9.874025 10.181368 10.995145 11.114134 2.420490 5.151123 4.493403 0.000000 5.191523 11.056495 2.754203 2.089004 6.268150 4.681361 4.987210 5.940838 2.753761 2.173699 4.193253 1.095659 3.140492 2.700815 4.240237 3.152876 5.103784 4.223712 5.083825 5.301144 5.709907 7.225031 7.274670 8.382648 8.487226 9.459742 9.485966 3.060360 4.922033 4.558715 1.794143 0.000000 6.049512 12.341619 3.369803 4.164045 8.581275 5.386903 5.723815 5.554153 4.406444 2.141856 5.546529 2.862184 5.244070 1.093457 5.927722 5.819996 6.971274 6.872362 7.382328 5.274181 5.782959 9.235262 8.969201 10.392735 9.930104 11.239401 11.010740 2.501149 6.102330 6.309623 3.038302 2.994452 0.000000 4.765019 10.575099 2.676097 3.862945 7.007769 5.345517 6.007317 6.040510 3.713864 2.153464 5.065636 2.801507 4.090949 1.092892 4.532333 4.698437 5.420944 5.556647 5.868528 5.370309 6.348535 7.556140 7.220911 8.730998 8.156078 9.525806 9.249937 3.069093 5.429837 5.846438 3.506961 2.503240 1.778079 0.000000 4.844862 11.411309 2.696984 4.401477 8.238726 4.885063 5.582644 4.978303 4.069236 2.153533 5.022262 3.498715 4.860661 1.092252 5.188437 5.794800 6.293893 6.803570 7.013880 4.481747 5.579441 8.694911 8.398710 9.737161 9.212657 10.454538 10.197737 2.493074 5.287754 5.978069 4.055965 3.726860 1.770428 1.779061 0.000000 4.915083 10.064917 3.793775 2.321116 4.492519 4.757165 5.101062 6.724607 2.689998 4.162629 3.656460 3.078742 2.139078 5.133319 3.363623 1.081344 3.856107 2.134169 3.375074 5.841505 6.270596 5.729852 6.281887 6.672452 7.622884 7.951543 8.345870 4.878179 4.276353 3.410660 3.699366 2.801393 5.686956 4.839669 5.953451 0.000000 2.777750 5.596511 5.038402 5.849544 2.709725 6.559536 7.707266 8.325928 4.742372 6.288450 5.255346 6.385772 3.419200 6.632634 2.149194 3.855543 1.080846 3.400630 2.156810 7.018371 8.624673 2.540729 2.911972 3.105404 3.699240 3.858191 4.090756 7.107665 4.716268 5.546586 7.444916 6.039542 7.645080 6.031039 6.786159 4.936886 0.000000 5.621645 8.442642 5.630455 4.726162 2.563737 6.880695 7.402677 8.941071 4.685880 6.222672 5.560669 5.299099 3.423635 6.869435 3.853628 2.155694 3.394012 1.082795 2.145932 7.903621 8.603208 3.942706 4.654734 4.890101 6.033044 6.218464 6.679315 7.092736 5.818268 5.270779 5.987993 4.690932 7.495888 6.254948 7.620785 2.473025 4.291948 0.000000 3.843084 11.702133 2.979629 4.347731 8.442212 2.129521 3.236329 2.153209 3.469228 3.704118 2.822828 4.767433 4.592311 4.578473 4.778169 5.877373 6.120187 7.019300 7.116057 1.077983 3.156154 8.927038 9.178179 9.492121 9.969845 10.265522 10.472940 3.290095 2.638741 3.789780 5.345996 5.556523 5.346548 5.218962 4.224858 6.135135 6.526515 7.988845 0.000000 7.423287 15.196353 5.285391 4.859894 10.779442 3.135197 2.099325 2.153851 5.189800 4.980460 4.485991 5.258097 6.669106 6.179454 7.580236 7.375184 8.917689 8.736310 9.425613 3.140512 1.078817 11.669275 12.108905 12.326963 13.166134 13.372187 13.747508 4.029503 5.172238 4.697835 4.992031 6.351849 6.310439 7.088238 6.303790 6.988542 9.658477 9.379075 4.169233 0.000000 5.412697 4.886062 6.692084 7.256333 2.641282 8.872858 9.863897 10.582600 6.574437 7.495365 7.605235 7.327457 5.189023 7.382504 4.445731 4.982130 3.346546 4.042312 3.076499 9.369582 10.791196 2.147409 1.083066 3.400963 2.156570 3.882939 3.388439 8.532447 7.375028 7.867496 8.289361 6.544048 8.173085 6.429667 7.725053 5.854468 3.185835 4.373839 8.950353 11.750903 0.000000 6.037336 4.887924 8.121231 8.230026 2.612485 9.113958 10.063368 11.126446 7.406219 9.300564 7.686334 9.004980 5.949533 9.812744 5.115233 5.679012 3.844641 4.582402 3.498722 9.843861 11.178090 2.144090 3.400501 1.082845 3.882634 2.158927 3.388664 10.110389 7.214839 7.524484 9.945900 8.570488 10.745524 9.158336 10.125928 6.572692 3.492480 4.805480 9.509965 12.143650 4.284430 0.000000 6.624007 2.868881 8.499991 9.441475 4.560937 10.660407 11.789714 12.221770 8.564877 9.409863 9.439074 9.498721 7.239131 9.129514 6.197743 7.276442 5.078808 6.368850 5.186038 10.966253 12.623652 3.388002 2.152511 3.882212 1.082301 3.410749 2.155647 10.401087 8.993974 9.796017 10.507360 8.777929 9.966543 8.191443 9.239637 8.226142 4.414437 6.745333 10.359286 13.638053 2.492543 4.964933 0.000000 7.151892 2.869042 9.675521 10.216873 4.546130 10.869055 11.963920 12.704143 9.226866 10.913511 9.510906 10.855337 7.809600 11.199029 6.701662 7.776268 5.426172 6.729240 5.451625 11.382422 12.963665 3.387312 3.882261 2.154165 3.411091 1.082287 2.154426 11.741043 8.869021 9.527444 11.867829 10.387137 12.178393 10.483432 11.336835 8.757826 4.646700 7.036296 10.855175 13.985576 4.965224 2.495538 4.302041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4168795 0.0644530 0.0627189 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.49D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96772739355 -2044.96772739 1 2.038167437062e+03 -1.018858958410e+04 3.415138631972e+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. PT1267.900S Wed Jul 7 05:30:42 2021 GINC-CIBELES2-301 PAULAPLA 07-Jul-2021 0 Wavefunction difenoconazole_RR CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9677274 RMSD=6.582e-09 Dipole=-0.7991323,-1.2988812,-1.0240733 Quadrupole=-11.9505813,10.5512534,1.3993278,-21.644723,-4.8422328,-0.289759 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0994855406 0.6243296671 1.8317492559 0 -7.3869084837 -1.8190669982 1.3205751187 0 2.846419998 -0.2369628412 0.7682889168 0 3.4024781901 0.3223005644 -1.3690154027 0 -2.8043206402 -0.5848961849 -2.2044312194 0 3.9252103452 2.383132386 0.6089116465 0 5.0066234261 2.7337863812 -0.1433735784 0 5.6026877474 2.4558034849 2.0213621941 0 2.4772371773 0.5983783287 -0.328993928 0 4.0430833083 -0.9831491731 0.4140832426 0 2.6264790892 2.0915901134 0.0280950151 0 3.9692796027 -0.9719080776 -1.1024824338 0 1.0393901281 0.2869982212 -0.7622459324 0 4.002435791 -2.3457022414 1.0661231893 0 -0.0595244868 0.2697707726 0.1039987688 0 0.7795123421 0.0103677037 -2.1105580658 0 -1.3496929268 -0.0218660094 -0.3315673498 0 -0.4930453181 -0.2863480036 -2.5756269648 0 -1.5574805463 -0.3060509532 -1.6780736644 0 4.3056556878 2.2115928927 1.8866989255 0 5.979728274 2.7672440384 0.7490431085 0 -3.8586953197 -0.868041111 -1.3322487058 0 -3.9146993359 -2.1016780396 -0.6918272786 0 -4.8633554514 0.0777209629 -1.1752157357 0 -5.0002503634 -2.3964996803 0.1282846113 0 -5.9555768404 -0.2137234294 -0.359545606 0 -6.0064652553 -1.4464957215 0.282443492 0 4.9151771258 -0.412061103 0.7502235939 0 1.8652955675 2.3843571914 0.7469098544 0 2.5046837787 2.684837645 -0.87642312 0 4.9402990216 -1.0228132191 -1.5918099219 0 3.3093618702 -1.761774148 -1.478101486 0 4.8945434328 -2.9128598239 0.7866160374 0 3.1170403852 -2.8992258497 0.7434803117 0 3.9857289203 -2.2507155424 2.1541088928 0 1.6060672214 0.0211386264 -2.8076921669 0 -2.1717422928 -0.0247059407 0.3701838606 0 -0.6693161724 -0.5044403693 -3.6214806563 0 3.6175409049 1.9268130137 2.6660870912 0 6.9898064412 3.0315460175 0.4775049727 0 -3.1161607646 -2.8198517469 -0.8318054386 0 -4.7909468972 1.0302515094 -1.6851134441 0 -5.0611524908 -3.3517573981 0.6334085166 0 -6.7486527916 0.5107663881 -0.227296328 Gaussian 16 7-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 CONF81 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 2690.3584233348 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 -0.0517107941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.891615 0.000000 3.068945 10.369623 0.000000 4.609325 11.323878 2.278167 0.000000 5.117135 5.911764 6.394450 6.328134 0.000000 4.384620 12.088382 2.837973 2.903872 7.874686 0.000000 5.694815 13.284248 3.784568 3.144955 8.733411 1.363211 0.000000 5.803058 13.692890 4.051937 4.570275 9.888426 2.194135 2.262443 0.000000 3.212972 10.289144 1.427628 1.419132 5.728198 2.482265 3.315451 4.329277 0.000000 4.488399 11.496312 1.454049 2.300873 7.341809 3.373974 3.880049 4.103914 2.346331 0.000000 3.433907 10.827358 2.453247 2.384214 6.453010 1.452256 2.471215 3.600498 1.542552 3.407312 0.000000 5.112044 11.642676 2.302334 1.437804 6.873553 3.766578 3.965872 4.916872 2.300060 1.518402 3.530770 0.000000 2.779573 8.931750 2.425372 2.440000 4.196929 3.821231 4.701991 5.768525 1.533646 3.466871 2.529830 3.207001 0.000000 4.963899 11.404352 2.423192 3.661706 7.754283 4.751514 5.317187 5.150509 3.597248 1.511079 4.760286 2.567345 4.365053 0.000000 1.770909 7.715819 3.023669 3.762711 3.686897 4.538650 5.639009 6.365192 2.594345 4.300855 3.246445 4.385046 1.399389 4.926043 0.000000 4.047366 9.044884 3.552610 2.743563 3.634145 4.787582 5.399564 6.805582 2.530217 4.244029 3.509503 3.486502 1.400716 5.101922 2.382338 0.000000 2.682839 6.512102 4.343192 4.876257 2.437327 5.873085 6.930497 7.746659 3.876868 5.528300 4.517300 5.457871 2.447161 5.999920 1.392589 2.774772 0.000000 4.539316 8.065666 4.726123 4.123284 2.359854 6.065344 6.729296 8.112316 3.827882 5.477259 4.708013 4.748946 2.442424 6.141061 2.770849 1.386987 2.416526 0.000000 3.991241 6.727804 5.038234 5.009145 1.381817 6.520882 7.394821 8.519488 4.349363 6.016801 5.115194 5.596405 2.816769 6.527133 2.398171 2.397645 1.391767 1.392484 0.000000 4.496031 12.380742 3.061966 3.871025 8.666571 1.344212 2.210257 1.326674 3.294673 3.527594 2.507677 4.379844 4.624875 4.640498 5.099362 5.766901 6.472404 7.012816 7.309070 0.000000 6.351503 14.143121 4.340881 4.135957 9.854916 2.094808 1.320780 1.363067 4.258355 4.234175 3.495791 4.631556 5.730842 5.491124 6.567041 6.543694 7.916266 7.891429 8.493854 2.098935 0.000000 5.282542 4.515552 7.054721 7.358186 1.397347 8.656063 9.642638 10.574139 6.580345 8.093271 7.257234 7.832035 5.064609 8.350632 4.217952 4.784385 2.830630 3.634825 2.393954 9.300666 10.693066 0.000000 5.469299 4.023167 7.163926 7.737916 2.412787 9.125219 10.162309 10.895535 6.948295 8.111748 7.803128 7.975095 5.500340 8.113628 4.595594 5.339397 3.321846 4.307185 3.123050 9.634695 11.121250 1.391092 0.000000 5.828414 4.024313 7.957190 8.271722 2.395406 9.259423 10.273065 11.198725 7.407528 9.109115 7.848646 8.895080 5.920874 9.460382 4.974944 5.720259 3.614898 4.603619 3.365851 9.899469 11.336171 1.388693 2.425571 0.000000 6.167212 2.729674 8.163543 8.957658 3.680432 10.136061 11.248607 11.813166 8.067913 9.157572 8.849858 9.164972 6.668693 9.051546 5.614300 6.649142 4.379146 5.663813 4.414246 10.532161 12.149466 2.402601 1.392094 2.799932 0.000000 6.493681 2.729220 8.873990 9.427595 3.670393 10.262140 11.353606 12.099115 8.471883 10.058018 8.894741 9.981462 7.024418 10.282990 5.933976 6.962592 4.609963 5.895383 4.592417 10.780569 12.351787 2.402331 2.799994 1.393989 2.432106 0.000000 6.631086 1.766961 8.948329 9.715152 4.144952 10.649451 11.787459 12.370296 8.748061 10.061086 9.333299 10.082596 7.330788 10.079724 6.192214 7.341553 4.908371 6.317619 4.993767 11.058711 12.713857 2.748592 2.398740 2.398897 1.392387 1.390851 0.000000 5.043282 12.395414 2.076233 2.705313 8.267436 2.968688 3.271580 3.211403 2.851184 1.095299 3.468123 2.154222 4.218764 2.161448 5.062624 5.046409 6.369546 6.350272 6.913983 2.923466 3.352798 9.029144 9.105001 9.978322 10.131165 10.929054 10.980489 0.000000 2.718944 10.178465 2.798996 3.330488 6.271539 2.064532 3.283694 3.949359 2.172962 4.024131 1.087110 4.371672 2.712671 5.200262 2.930826 3.870384 4.158025 4.871723 4.983396 2.698949 4.132210 6.903989 7.456730 7.368167 8.388981 8.315065 8.766743 4.137843 0.000000 4.167118 11.088533 3.370279 2.574930 6.374974 2.077292 2.607577 4.248205 2.157254 4.181651 1.088545 3.945622 2.812429 5.596702 3.656356 3.413517 4.741237 4.549903 5.107762 3.332012 3.837299 7.302282 8.009575 7.821402 9.118852 8.957948 9.531555 4.248204 1.770400 0.000000 6.153642 12.691574 3.251455 2.055203 7.781145 4.180197 4.026712 5.059105 3.207747 2.197766 4.204446 1.088536 4.197722 3.113556 5.435511 4.318415 6.492619 5.570593 6.537762 4.792095 4.574335 8.804182 8.965763 9.874025 10.181368 10.995145 11.114134 2.420490 5.151123 4.493403 0.000000 5.191523 11.056495 2.754203 2.089004 6.268150 4.681361 4.987210 5.940838 2.753761 2.173699 4.193253 1.095659 3.140492 2.700815 4.240237 3.152876 5.103784 4.223712 5.083825 5.301144 5.709907 7.225031 7.274670 8.382648 8.487226 9.459742 9.485966 3.060360 4.922033 4.558715 1.794143 0.000000 6.049512 12.341619 3.369803 4.164045 8.581275 5.386903 5.723815 5.554153 4.406444 2.141856 5.546529 2.862184 5.244070 1.093457 5.927722 5.819996 6.971274 6.872362 7.382328 5.274181 5.782959 9.235262 8.969201 10.392735 9.930104 11.239401 11.010740 2.501149 6.102330 6.309623 3.038302 2.994452 0.000000 4.765019 10.575099 2.676097 3.862945 7.007769 5.345517 6.007317 6.040510 3.713864 2.153464 5.065636 2.801507 4.090949 1.092892 4.532333 4.698437 5.420944 5.556647 5.868528 5.370309 6.348535 7.556140 7.220911 8.730998 8.156078 9.525806 9.249937 3.069093 5.429837 5.846438 3.506961 2.503240 1.778079 0.000000 4.844862 11.411309 2.696984 4.401477 8.238726 4.885063 5.582644 4.978303 4.069236 2.153533 5.022262 3.498715 4.860661 1.092252 5.188437 5.794800 6.293893 6.803570 7.013880 4.481747 5.579441 8.694911 8.398710 9.737161 9.212657 10.454538 10.197737 2.493074 5.287754 5.978069 4.055965 3.726860 1.770428 1.779061 0.000000 4.915083 10.064917 3.793775 2.321116 4.492519 4.757165 5.101062 6.724607 2.689998 4.162629 3.656460 3.078742 2.139078 5.133319 3.363623 1.081344 3.856107 2.134169 3.375074 5.841505 6.270596 5.729852 6.281887 6.672452 7.622884 7.951543 8.345870 4.878179 4.276353 3.410660 3.699366 2.801393 5.686956 4.839669 5.953451 0.000000 2.777750 5.596511 5.038402 5.849544 2.709725 6.559536 7.707266 8.325928 4.742372 6.288450 5.255346 6.385772 3.419200 6.632634 2.149194 3.855543 1.080846 3.400630 2.156810 7.018371 8.624673 2.540729 2.911972 3.105404 3.699240 3.858191 4.090756 7.107665 4.716268 5.546586 7.444916 6.039542 7.645080 6.031039 6.786159 4.936886 0.000000 5.621645 8.442642 5.630455 4.726162 2.563737 6.880695 7.402677 8.941071 4.685880 6.222672 5.560669 5.299099 3.423635 6.869435 3.853628 2.155694 3.394012 1.082795 2.145932 7.903621 8.603208 3.942706 4.654734 4.890101 6.033044 6.218464 6.679315 7.092736 5.818268 5.270779 5.987993 4.690932 7.495888 6.254948 7.620785 2.473025 4.291948 0.000000 3.843084 11.702133 2.979629 4.347731 8.442212 2.129521 3.236329 2.153209 3.469228 3.704118 2.822828 4.767433 4.592311 4.578473 4.778169 5.877373 6.120187 7.019300 7.116057 1.077983 3.156154 8.927038 9.178179 9.492121 9.969845 10.265522 10.472940 3.290095 2.638741 3.789780 5.345996 5.556523 5.346548 5.218962 4.224858 6.135135 6.526515 7.988845 0.000000 7.423287 15.196353 5.285391 4.859894 10.779442 3.135197 2.099325 2.153851 5.189800 4.980460 4.485991 5.258097 6.669106 6.179454 7.580236 7.375184 8.917689 8.736310 9.425613 3.140512 1.078817 11.669275 12.108905 12.326963 13.166134 13.372187 13.747508 4.029503 5.172238 4.697835 4.992031 6.351849 6.310439 7.088238 6.303790 6.988542 9.658477 9.379075 4.169233 0.000000 5.412697 4.886062 6.692084 7.256333 2.641282 8.872858 9.863897 10.582600 6.574437 7.495365 7.605235 7.327457 5.189023 7.382504 4.445731 4.982130 3.346546 4.042312 3.076499 9.369582 10.791196 2.147409 1.083066 3.400963 2.156570 3.882939 3.388439 8.532447 7.375028 7.867496 8.289361 6.544048 8.173085 6.429667 7.725053 5.854468 3.185835 4.373839 8.950353 11.750903 0.000000 6.037336 4.887924 8.121231 8.230026 2.612485 9.113958 10.063368 11.126446 7.406219 9.300564 7.686334 9.004980 5.949533 9.812744 5.115233 5.679012 3.844641 4.582402 3.498722 9.843861 11.178090 2.144090 3.400501 1.082845 3.882634 2.158927 3.388664 10.110389 7.214839 7.524484 9.945900 8.570488 10.745524 9.158336 10.125928 6.572692 3.492480 4.805480 9.509965 12.143650 4.284430 0.000000 6.624007 2.868881 8.499991 9.441475 4.560937 10.660407 11.789714 12.221770 8.564877 9.409863 9.439074 9.498721 7.239131 9.129514 6.197743 7.276442 5.078808 6.368850 5.186038 10.966253 12.623652 3.388002 2.152511 3.882212 1.082301 3.410749 2.155647 10.401087 8.993974 9.796017 10.507360 8.777929 9.966543 8.191443 9.239637 8.226142 4.414437 6.745333 10.359286 13.638053 2.492543 4.964933 0.000000 7.151892 2.869042 9.675521 10.216873 4.546130 10.869055 11.963920 12.704143 9.226866 10.913511 9.510906 10.855337 7.809600 11.199029 6.701662 7.776268 5.426172 6.729240 5.451625 11.382422 12.963665 3.387312 3.882261 2.154165 3.411091 1.082287 2.154426 11.741043 8.869021 9.527444 11.867829 10.387137 12.178393 10.483432 11.336835 8.757826 4.646700 7.036296 10.855175 13.985576 4.965224 2.495538 4.302041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4168795 0.0644530 0.0627189 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.49D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96772739355 -2044.96772739 1 2.038167437062e+03 -1.018858958410e+04 3.415138631972e+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 4.7738 259.72 0.0403 0.000 103 107 -0.13574 103 109 0.11948 105 106 0.64402 -2044.79229307 2 Singlet-A 5.0241 246.78 0.0731 0.000 101 107 0.18038 103 106 0.16184 103 109 -0.13118 104 106 0.31305 105 107 0.45532 105 108 -0.26387 105 109 0.12420 3 Singlet-A 5.1157 242.36 0.1110 0.000 101 107 -0.15780 103 109 0.11135 104 106 -0.24144 105 107 0.49785 105 108 0.34639 4 Singlet-A 5.2231 237.38 0.0468 0.000 104 106 0.46599 104 108 -0.11895 105 106 -0.17075 105 108 0.44354 5 Singlet-A 5.3954 229.79 0.1259 0.000 103 106 -0.24299 104 107 -0.25758 105 109 0.58462 6 Singlet-A 5.5336 224.06 0.0030 0.000 101 107 -0.14442 103 106 0.11706 103 107 0.18740 104 106 0.16993 104 107 -0.23965 104 108 0.52033 105 106 0.13679 105 108 0.13696 7 Singlet-A 5.6090 221.05 0.2382 0.000 103 106 0.51436 103 107 -0.17580 103 109 0.10304 104 106 -0.19442 104 107 -0.21880 104 109 0.19781 105 108 0.11253 8 Singlet-A 5.6608 219.02 0.0163 0.000 101 106 -0.13369 103 106 0.17118 104 107 0.37701 104 108 0.10838 104 109 -0.14119 105 109 0.20220 105 110 -0.37524 105 111 -0.20099 105 112 0.14136 9 Singlet-A 5.7086 217.19 0.0122 0.000 101 106 -0.20103 103 107 -0.15217 103 108 -0.11779 104 107 0.30042 104 108 0.25620 104 109 0.25467 105 109 0.15158 105 110 0.26769 105 111 0.18230 105 112 -0.17158 10 Singlet-A 5.7341 216.22 0.0117 0.000 100 106 0.20643 102 106 0.59719 102 108 0.18896 102 109 -0.14474 PT64537.200S Wed Jul 7 06:38:04 2021 GINC-CIBELES2-301 PAULAPLA 07-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9677274 RMSD=6.934e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0994855406 0.6243296671 1.8317492559 0 -7.3869084837 -1.8190669982 1.3205751187 0 2.846419998 -0.2369628412 0.7682889168 0 3.4024781901 0.3223005644 -1.3690154027 0 -2.8043206402 -0.5848961849 -2.2044312194 0 3.9252103452 2.383132386 0.6089116465 0 5.0066234261 2.7337863812 -0.1433735784 0 5.6026877474 2.4558034849 2.0213621941 0 2.4772371773 0.5983783287 -0.328993928 0 4.0430833083 -0.9831491731 0.4140832426 0 2.6264790892 2.0915901134 0.0280950151 0 3.9692796027 -0.9719080776 -1.1024824338 0 1.0393901281 0.2869982212 -0.7622459324 0 4.002435791 -2.3457022414 1.0661231893 0 -0.0595244868 0.2697707726 0.1039987688 0 0.7795123421 0.0103677037 -2.1105580658 0 -1.3496929268 -0.0218660094 -0.3315673498 0 -0.4930453181 -0.2863480036 -2.5756269648 0 -1.5574805463 -0.3060509532 -1.6780736644 0 4.3056556878 2.2115928927 1.8866989255 0 5.979728274 2.7672440384 0.7490431085 0 -3.8586953197 -0.868041111 -1.3322487058 0 -3.9146993359 -2.1016780396 -0.6918272786 0 -4.8633554514 0.0777209629 -1.1752157357 0 -5.0002503634 -2.3964996803 0.1282846113 0 -5.9555768404 -0.2137234294 -0.359545606 0 -6.0064652553 -1.4464957215 0.282443492 0 4.9151771258 -0.412061103 0.7502235939 0 1.8652955675 2.3843571914 0.7469098544 0 2.5046837787 2.684837645 -0.87642312 0 4.9402990216 -1.0228132191 -1.5918099219 0 3.3093618702 -1.761774148 -1.478101486 0 4.8945434328 -2.9128598239 0.7866160374 0 3.1170403852 -2.8992258497 0.7434803117 0 3.9857289203 -2.2507155424 2.1541088928 0 1.6060672214 0.0211386264 -2.8076921669 0 -2.1717422928 -0.0247059407 0.3701838606 0 -0.6693161724 -0.5044403693 -3.6214806563 0 3.6175409049 1.9268130137 2.6660870912 0 6.9898064412 3.0315460175 0.4775049727 0 -3.1161607646 -2.8198517469 -0.8318054386 0 -4.7909468972 1.0302515094 -1.6851134441 0 -5.0611524908 -3.3517573981 0.6334085166 0 -6.7486527916 0.5107663881 -0.227296328 Gaussian 16 7-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 CONF81 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 2690.3584233348 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 -0.0517107941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.891615 0.000000 3.068945 10.369623 0.000000 4.609325 11.323878 2.278167 0.000000 5.117135 5.911764 6.394450 6.328134 0.000000 4.384620 12.088382 2.837973 2.903872 7.874686 0.000000 5.694815 13.284248 3.784568 3.144955 8.733411 1.363211 0.000000 5.803058 13.692890 4.051937 4.570275 9.888426 2.194135 2.262443 0.000000 3.212972 10.289144 1.427628 1.419132 5.728198 2.482265 3.315451 4.329277 0.000000 4.488399 11.496312 1.454049 2.300873 7.341809 3.373974 3.880049 4.103914 2.346331 0.000000 3.433907 10.827358 2.453247 2.384214 6.453010 1.452256 2.471215 3.600498 1.542552 3.407312 0.000000 5.112044 11.642676 2.302334 1.437804 6.873553 3.766578 3.965872 4.916872 2.300060 1.518402 3.530770 0.000000 2.779573 8.931750 2.425372 2.440000 4.196929 3.821231 4.701991 5.768525 1.533646 3.466871 2.529830 3.207001 0.000000 4.963899 11.404352 2.423192 3.661706 7.754283 4.751514 5.317187 5.150509 3.597248 1.511079 4.760286 2.567345 4.365053 0.000000 1.770909 7.715819 3.023669 3.762711 3.686897 4.538650 5.639009 6.365192 2.594345 4.300855 3.246445 4.385046 1.399389 4.926043 0.000000 4.047366 9.044884 3.552610 2.743563 3.634145 4.787582 5.399564 6.805582 2.530217 4.244029 3.509503 3.486502 1.400716 5.101922 2.382338 0.000000 2.682839 6.512102 4.343192 4.876257 2.437327 5.873085 6.930497 7.746659 3.876868 5.528300 4.517300 5.457871 2.447161 5.999920 1.392589 2.774772 0.000000 4.539316 8.065666 4.726123 4.123284 2.359854 6.065344 6.729296 8.112316 3.827882 5.477259 4.708013 4.748946 2.442424 6.141061 2.770849 1.386987 2.416526 0.000000 3.991241 6.727804 5.038234 5.009145 1.381817 6.520882 7.394821 8.519488 4.349363 6.016801 5.115194 5.596405 2.816769 6.527133 2.398171 2.397645 1.391767 1.392484 0.000000 4.496031 12.380742 3.061966 3.871025 8.666571 1.344212 2.210257 1.326674 3.294673 3.527594 2.507677 4.379844 4.624875 4.640498 5.099362 5.766901 6.472404 7.012816 7.309070 0.000000 6.351503 14.143121 4.340881 4.135957 9.854916 2.094808 1.320780 1.363067 4.258355 4.234175 3.495791 4.631556 5.730842 5.491124 6.567041 6.543694 7.916266 7.891429 8.493854 2.098935 0.000000 5.282542 4.515552 7.054721 7.358186 1.397347 8.656063 9.642638 10.574139 6.580345 8.093271 7.257234 7.832035 5.064609 8.350632 4.217952 4.784385 2.830630 3.634825 2.393954 9.300666 10.693066 0.000000 5.469299 4.023167 7.163926 7.737916 2.412787 9.125219 10.162309 10.895535 6.948295 8.111748 7.803128 7.975095 5.500340 8.113628 4.595594 5.339397 3.321846 4.307185 3.123050 9.634695 11.121250 1.391092 0.000000 5.828414 4.024313 7.957190 8.271722 2.395406 9.259423 10.273065 11.198725 7.407528 9.109115 7.848646 8.895080 5.920874 9.460382 4.974944 5.720259 3.614898 4.603619 3.365851 9.899469 11.336171 1.388693 2.425571 0.000000 6.167212 2.729674 8.163543 8.957658 3.680432 10.136061 11.248607 11.813166 8.067913 9.157572 8.849858 9.164972 6.668693 9.051546 5.614300 6.649142 4.379146 5.663813 4.414246 10.532161 12.149466 2.402601 1.392094 2.799932 0.000000 6.493681 2.729220 8.873990 9.427595 3.670393 10.262140 11.353606 12.099115 8.471883 10.058018 8.894741 9.981462 7.024418 10.282990 5.933976 6.962592 4.609963 5.895383 4.592417 10.780569 12.351787 2.402331 2.799994 1.393989 2.432106 0.000000 6.631086 1.766961 8.948329 9.715152 4.144952 10.649451 11.787459 12.370296 8.748061 10.061086 9.333299 10.082596 7.330788 10.079724 6.192214 7.341553 4.908371 6.317619 4.993767 11.058711 12.713857 2.748592 2.398740 2.398897 1.392387 1.390851 0.000000 5.043282 12.395414 2.076233 2.705313 8.267436 2.968688 3.271580 3.211403 2.851184 1.095299 3.468123 2.154222 4.218764 2.161448 5.062624 5.046409 6.369546 6.350272 6.913983 2.923466 3.352798 9.029144 9.105001 9.978322 10.131165 10.929054 10.980489 0.000000 2.718944 10.178465 2.798996 3.330488 6.271539 2.064532 3.283694 3.949359 2.172962 4.024131 1.087110 4.371672 2.712671 5.200262 2.930826 3.870384 4.158025 4.871723 4.983396 2.698949 4.132210 6.903989 7.456730 7.368167 8.388981 8.315065 8.766743 4.137843 0.000000 4.167118 11.088533 3.370279 2.574930 6.374974 2.077292 2.607577 4.248205 2.157254 4.181651 1.088545 3.945622 2.812429 5.596702 3.656356 3.413517 4.741237 4.549903 5.107762 3.332012 3.837299 7.302282 8.009575 7.821402 9.118852 8.957948 9.531555 4.248204 1.770400 0.000000 6.153642 12.691574 3.251455 2.055203 7.781145 4.180197 4.026712 5.059105 3.207747 2.197766 4.204446 1.088536 4.197722 3.113556 5.435511 4.318415 6.492619 5.570593 6.537762 4.792095 4.574335 8.804182 8.965763 9.874025 10.181368 10.995145 11.114134 2.420490 5.151123 4.493403 0.000000 5.191523 11.056495 2.754203 2.089004 6.268150 4.681361 4.987210 5.940838 2.753761 2.173699 4.193253 1.095659 3.140492 2.700815 4.240237 3.152876 5.103784 4.223712 5.083825 5.301144 5.709907 7.225031 7.274670 8.382648 8.487226 9.459742 9.485966 3.060360 4.922033 4.558715 1.794143 0.000000 6.049512 12.341619 3.369803 4.164045 8.581275 5.386903 5.723815 5.554153 4.406444 2.141856 5.546529 2.862184 5.244070 1.093457 5.927722 5.819996 6.971274 6.872362 7.382328 5.274181 5.782959 9.235262 8.969201 10.392735 9.930104 11.239401 11.010740 2.501149 6.102330 6.309623 3.038302 2.994452 0.000000 4.765019 10.575099 2.676097 3.862945 7.007769 5.345517 6.007317 6.040510 3.713864 2.153464 5.065636 2.801507 4.090949 1.092892 4.532333 4.698437 5.420944 5.556647 5.868528 5.370309 6.348535 7.556140 7.220911 8.730998 8.156078 9.525806 9.249937 3.069093 5.429837 5.846438 3.506961 2.503240 1.778079 0.000000 4.844862 11.411309 2.696984 4.401477 8.238726 4.885063 5.582644 4.978303 4.069236 2.153533 5.022262 3.498715 4.860661 1.092252 5.188437 5.794800 6.293893 6.803570 7.013880 4.481747 5.579441 8.694911 8.398710 9.737161 9.212657 10.454538 10.197737 2.493074 5.287754 5.978069 4.055965 3.726860 1.770428 1.779061 0.000000 4.915083 10.064917 3.793775 2.321116 4.492519 4.757165 5.101062 6.724607 2.689998 4.162629 3.656460 3.078742 2.139078 5.133319 3.363623 1.081344 3.856107 2.134169 3.375074 5.841505 6.270596 5.729852 6.281887 6.672452 7.622884 7.951543 8.345870 4.878179 4.276353 3.410660 3.699366 2.801393 5.686956 4.839669 5.953451 0.000000 2.777750 5.596511 5.038402 5.849544 2.709725 6.559536 7.707266 8.325928 4.742372 6.288450 5.255346 6.385772 3.419200 6.632634 2.149194 3.855543 1.080846 3.400630 2.156810 7.018371 8.624673 2.540729 2.911972 3.105404 3.699240 3.858191 4.090756 7.107665 4.716268 5.546586 7.444916 6.039542 7.645080 6.031039 6.786159 4.936886 0.000000 5.621645 8.442642 5.630455 4.726162 2.563737 6.880695 7.402677 8.941071 4.685880 6.222672 5.560669 5.299099 3.423635 6.869435 3.853628 2.155694 3.394012 1.082795 2.145932 7.903621 8.603208 3.942706 4.654734 4.890101 6.033044 6.218464 6.679315 7.092736 5.818268 5.270779 5.987993 4.690932 7.495888 6.254948 7.620785 2.473025 4.291948 0.000000 3.843084 11.702133 2.979629 4.347731 8.442212 2.129521 3.236329 2.153209 3.469228 3.704118 2.822828 4.767433 4.592311 4.578473 4.778169 5.877373 6.120187 7.019300 7.116057 1.077983 3.156154 8.927038 9.178179 9.492121 9.969845 10.265522 10.472940 3.290095 2.638741 3.789780 5.345996 5.556523 5.346548 5.218962 4.224858 6.135135 6.526515 7.988845 0.000000 7.423287 15.196353 5.285391 4.859894 10.779442 3.135197 2.099325 2.153851 5.189800 4.980460 4.485991 5.258097 6.669106 6.179454 7.580236 7.375184 8.917689 8.736310 9.425613 3.140512 1.078817 11.669275 12.108905 12.326963 13.166134 13.372187 13.747508 4.029503 5.172238 4.697835 4.992031 6.351849 6.310439 7.088238 6.303790 6.988542 9.658477 9.379075 4.169233 0.000000 5.412697 4.886062 6.692084 7.256333 2.641282 8.872858 9.863897 10.582600 6.574437 7.495365 7.605235 7.327457 5.189023 7.382504 4.445731 4.982130 3.346546 4.042312 3.076499 9.369582 10.791196 2.147409 1.083066 3.400963 2.156570 3.882939 3.388439 8.532447 7.375028 7.867496 8.289361 6.544048 8.173085 6.429667 7.725053 5.854468 3.185835 4.373839 8.950353 11.750903 0.000000 6.037336 4.887924 8.121231 8.230026 2.612485 9.113958 10.063368 11.126446 7.406219 9.300564 7.686334 9.004980 5.949533 9.812744 5.115233 5.679012 3.844641 4.582402 3.498722 9.843861 11.178090 2.144090 3.400501 1.082845 3.882634 2.158927 3.388664 10.110389 7.214839 7.524484 9.945900 8.570488 10.745524 9.158336 10.125928 6.572692 3.492480 4.805480 9.509965 12.143650 4.284430 0.000000 6.624007 2.868881 8.499991 9.441475 4.560937 10.660407 11.789714 12.221770 8.564877 9.409863 9.439074 9.498721 7.239131 9.129514 6.197743 7.276442 5.078808 6.368850 5.186038 10.966253 12.623652 3.388002 2.152511 3.882212 1.082301 3.410749 2.155647 10.401087 8.993974 9.796017 10.507360 8.777929 9.966543 8.191443 9.239637 8.226142 4.414437 6.745333 10.359286 13.638053 2.492543 4.964933 0.000000 7.151892 2.869042 9.675521 10.216873 4.546130 10.869055 11.963920 12.704143 9.226866 10.913511 9.510906 10.855337 7.809600 11.199029 6.701662 7.776268 5.426172 6.729240 5.451625 11.382422 12.963665 3.387312 3.882261 2.154165 3.411091 1.082287 2.154426 11.741043 8.869021 9.527444 11.867829 10.387137 12.178393 10.483432 11.336835 8.757826 4.646700 7.036296 10.855175 13.985576 4.965224 2.495538 4.302041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4168795 0.0644530 0.0627189 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= 1.08D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.34D-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= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97262477479 -2045.05527568966 -0.082650914879 -2045.05521849179 0.000057197879 -2045.05580967127 -0.000591179480 -2045.05585788386 -0.000048212599 -2045.05586405739 -0.000006173525 -2045.05586457376 -0.000000516367 -2045.05586460781 -0.000000034051 -2045.05586461417 -0.000000006365 -2045.05586461441 -0.000000000237 -2045.05586461441 -0.000000000004 -2045.05586461433 0.000000000083 -2045.05586461 12 2.037750929262e+03 -1.018872751943e+04 3.415604937883e+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. PT57888.400S Wed Jul 7 07:38:30 2021 GINC-CIBELES2-301 PAULAPLA 07-Jul-2021 0 Single Point difenoconazole_RR CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0558646 RMSD=5.011e-09 Dipole=-0.8082951,-1.2643092,-1.0527964 Quadrupole=-12.318196,10.4774822,1.8407138,-21.2628525,-4.3368248,-0.2747394 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0994855406 0.6243296671 1.8317492559 0 -7.3869084837 -1.8190669982 1.3205751187 0 2.846419998 -0.2369628412 0.7682889168 0 3.4024781901 0.3223005644 -1.3690154027 0 -2.8043206402 -0.5848961849 -2.2044312194 0 3.9252103452 2.383132386 0.6089116465 0 5.0066234261 2.7337863812 -0.1433735784 0 5.6026877474 2.4558034849 2.0213621941 0 2.4772371773 0.5983783287 -0.328993928 0 4.0430833083 -0.9831491731 0.4140832426 0 2.6264790892 2.0915901134 0.0280950151 0 3.9692796027 -0.9719080776 -1.1024824338 0 1.0393901281 0.2869982212 -0.7622459324 0 4.002435791 -2.3457022414 1.0661231893 0 -0.0595244868 0.2697707726 0.1039987688 0 0.7795123421 0.0103677037 -2.1105580658 0 -1.3496929268 -0.0218660094 -0.3315673498 0 -0.4930453181 -0.2863480036 -2.5756269648 0 -1.5574805463 -0.3060509532 -1.6780736644 0 4.3056556878 2.2115928927 1.8866989255 0 5.979728274 2.7672440384 0.7490431085 0 -3.8586953197 -0.868041111 -1.3322487058 0 -3.9146993359 -2.1016780396 -0.6918272786 0 -4.8633554514 0.0777209629 -1.1752157357 0 -5.0002503634 -2.3964996803 0.1282846113 0 -5.9555768404 -0.2137234294 -0.359545606 0 -6.0064652553 -1.4464957215 0.282443492 0 4.9151771258 -0.412061103 0.7502235939 0 1.8652955675 2.3843571914 0.7469098544 0 2.5046837787 2.684837645 -0.87642312 0 4.9402990216 -1.0228132191 -1.5918099219 0 3.3093618702 -1.761774148 -1.478101486 0 4.8945434328 -2.9128598239 0.7866160374 0 3.1170403852 -2.8992258497 0.7434803117 0 3.9857289203 -2.2507155424 2.1541088928 0 1.6060672214 0.0211386264 -2.8076921669 0 -2.1717422928 -0.0247059407 0.3701838606 0 -0.6693161724 -0.5044403693 -3.6214806563 0 3.6175409049 1.9268130137 2.6660870912 0 6.9898064412 3.0315460175 0.4775049727 0 -3.1161607646 -2.8198517469 -0.8318054386 0 -4.7909468972 1.0302515094 -1.6851134441 0 -5.0611524908 -3.3517573981 0.6334085166 0 -6.7486527916 0.5107663881 -0.227296328