Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization difenoconazole_RR CONF54 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-2508573/Gau-11010.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508573/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF54/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 CONF54 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 1.7333 1.732 1.3971 1.4281 1.3987 1.419 1.3644 1.373 1.335 1.438 1.3335 1.3069 1.3087 1.3457 1.5346 1.5286 1.5364 1.5119 1.0922 1.0892 1.0882 1.089 1.0958 1.393 1.3923 1.091 1.0908 1.0896 1.3848 1.3836 1.0805 1.386 1.0818 1.3868 1.0815 1.0787 1.0784 1.3854 1.3884 1.3865 1.0819 1.3852 1.0822 1.3852 1.081 1.3865 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.2251 106.0673 119.9923 122.1314 109.6487 127.245 102.193 101.7717 105.1258 107.6723 112.7445 109.3236 110.5836 111.1554 103.3024 112.1647 106.9987 113.5281 110.9497 109.5909 112.002 109.6444 107.6756 109.9081 109.6969 107.7998 104.0922 108.5201 111.2257 113.0668 111.5139 108.3702 123.6357 119.5972 116.6325 109.5429 111.8689 111.3103 107.8606 107.6097 108.4958 121.6998 116.1765 122.1135 122.6114 119.4308 117.9569 119.4204 120.5843 119.9917 118.9891 119.4001 121.6084 116.2937 123.4509 120.1977 110.7021 122.8853 126.3922 115.6649 121.4108 122.9219 117.4891 121.7346 120.7024 119.7635 120.2498 119.9855 119.5752 121.1014 119.3227 119.4263 119.7772 120.7943 119.5774 119.665 120.756 119.5771 119.4736 120.9491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -32.0118 -148.4913 88.5333 14.0095 -108.6234 131.1691 37.5314 152.8737 -84.4282 -27.883 -148.5547 92.3239 -152.259 30.507 -134.355 48.7521 170.6271 1.167 -73.0364 49.2527 166.2801 94.4658 -143.2452 -26.2177 -1.5172 -179.9683 -170.2966 11.2523 -0.4925 178.9631 1.1105 179.4946 -0.3717 -179.8183 -165.8754 71.9861 -46.3716 80.4253 -41.7132 -160.0709 -41.9309 -164.0694 77.5729 46.7496 -137.6148 164.1157 -20.2487 -74.2604 101.3752 8.4662 126.0378 -111.5462 130.186 -112.2424 10.1737 -105.8766 11.695 134.111 -178.9833 61.4684 -60.0984 64.379 -55.1693 -176.7361 -60.294 -179.8422 58.591 -0.8134 177.9816 -176.5684 2.2267 -177.4451 2.1894 -1.5095 178.125 177.467 -1.8368 -1.3907 179.3056 -0.0373 179.4124 -179.6769 -0.2272 -177.5945 -0.2646 1.7135 179.0433 178.0866 0.9559 -1.3504 -178.4812 -176.8147 2.7789 0.1119 179.7056 177.3315 -2.3709 0.5373 -179.1652 -0.7208 179.8068 179.6844 0.2121 -0.5681 179.8874 179.1397 -0.4048 -179.4792 0.6921 -0.0124 -179.8411 -179.8733 -0.0444 -0.3339 179.4951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2789.5973369477 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= 1.42D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.19D-07 NBFU= 709 Berny optimization. local minimum Step number 75 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00209 0.00471 0.00604 0.00803 0.01117 0.01292 0.01492 0.01722 0.02010 0.02052 0.02200 0.02238 0.02258 0.02271 0.02274 0.02280 0.02287 0.02292 0.02301 0.02321 0.02329 0.02438 0.02509 0.02668 0.02711 0.02863 0.02992 0.03819 0.03977 0.04695 0.05077 0.05247 0.05520 0.05717 0.05789 0.05866 0.06602 0.06767 0.07349 0.07988 0.09330 0.10293 0.10903 0.11085 0.12471 0.13014 0.14324 0.15039 0.15446 0.15529 0.15701 0.15853 0.15974 0.16007 0.16046 0.16054 0.16092 0.16163 0.16409 0.17197 0.19277 0.20326 0.21308 0.22082 0.22450 0.22778 0.23142 0.24397 0.24562 0.24786 0.25045 0.25089 0.25719 0.26256 0.27798 0.28282 0.28985 0.30056 0.31741 0.32045 0.32343 0.33401 0.33925 0.34308 0.34600 0.34760 0.34868 0.34927 0.34963 0.35227 0.35498 0.35730 0.35759 0.35813 0.35870 0.35925 0.35977 0.36116 0.36194 0.36498 0.36902 0.39293 0.40256 0.41387 0.41582 0.42790 0.43950 0.44036 0.44883 0.45614 0.45841 0.47581 0.47984 0.48172 0.48606 0.49350 0.49704 0.50420 0.52676 0.53797 0.54708 0.59490 0.62247 0.63936 0.69479 -5.82062286e-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 3.34074 3.34015 2.67707 2.75272 2.67737 2.72088 2.61759 2.63465 2.57590 2.74548 2.54221 2.49597 2.50541 2.57591 2.91013 2.90700 2.90974 2.86553 2.06252 2.05677 2.05623 2.05681 2.06815 2.64614 2.64457 2.06783 2.06540 2.06401 2.62799 2.62351 2.04365 2.62694 2.04447 2.63009 2.04457 2.03785 2.03865 2.63290 2.62636 2.62995 2.04636 2.63368 2.04632 2.63098 2.04547 2.62776 2.04526 1.88926 1.84287 2.07785 2.13210 1.90997 2.22877 1.79044 1.79077 1.83105 1.87031 1.97443 1.89893 1.93695 1.94671 1.80351 1.93812 1.85053 1.99144 1.93731 1.93393 1.96595 1.90836 1.88247 1.89654 1.90158 1.90838 1.81607 1.88167 1.92290 1.97901 1.94431 1.91629 2.16738 2.07449 2.03730 1.91346 1.92835 1.93137 1.89620 1.89095 1.90276 2.13308 2.01938 2.13020 2.13967 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0.00011 0.00009 0.00013 0.00015 0.00013 -0.00011 -0.00010 -0.00009 -0.00010 -0.00010 -0.00008 -0.00013 -0.00013 -0.00011 0.00002 0.00004 0.00001 0.00004 -0.00006 -0.00004 -0.00005 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00002 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00006 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 3.34077 3.34015 2.67706 2.75275 2.67738 2.72086 2.61758 2.63463 2.57591 2.74548 2.54222 2.49597 2.50541 2.57591 2.91013 2.90702 2.90973 2.86554 2.06252 2.05677 2.05623 2.05681 2.06815 2.64613 2.64458 2.06783 2.06540 2.06401 2.62799 2.62350 2.04366 2.62695 2.04447 2.63010 2.04456 2.03785 2.03865 2.63289 2.62636 2.62997 2.04636 2.63366 2.04633 2.63097 2.04547 2.62777 2.04526 1.88927 1.84287 2.07789 2.13210 1.90997 2.22875 1.79043 1.79076 1.83106 1.87029 1.97443 1.89895 1.93696 1.94671 1.80351 1.93811 1.85052 1.99146 1.93732 1.93395 1.96597 1.90836 1.88246 1.89652 1.90159 1.90837 1.81606 1.88169 1.92290 1.97901 1.94430 1.91628 2.16739 2.07449 2.03729 1.91348 1.92832 1.93138 1.89619 1.89095 1.90276 2.13307 2.01938 2.13022 2.13968 2.06756 2.07594 2.08047 2.11274 2.08987 2.07276 2.10228 2.10812 2.03069 2.14587 2.10585 1.92775 2.14123 2.21416 2.00565 2.12447 2.15302 2.11587 2.04970 2.11588 2.08410 2.09940 2.09968 2.08647 2.08972 2.10700 2.07939 2.09822 2.10555 2.07750 2.09961 2.10605 2.07946 2.08075 2.12297 -0.52734 -2.54406 1.58636 0.18226 -1.95999 2.22125 0.67201 2.66876 -1.46616 -0.54422 -2.65048 1.54176 2.60153 -0.58202 -0.89137 2.31267 3.00281 0.01752 -1.38824 0.72224 2.79580 1.56675 -2.60596 -0.53240 -0.02129 3.12991 -2.99556 0.15564 -0.00863 3.12322 0.01481 -3.13689 -0.00354 -3.13521 -3.01088 1.15508 -0.92278 1.30128 -0.81595 -2.89381 -0.84112 -2.95835 1.24698 0.84814 -2.39298 2.90082 -0.34030 -1.26187 1.78019 0.21926 2.25887 -1.85212 2.32562 -1.91795 0.25424 -1.75750 0.28212 2.45431 3.12669 1.03735 -1.07174 1.09714 -0.99220 -3.10129 -1.10470 3.08915 0.98006 -0.04958 3.05575 -3.09358 0.01174 -3.06374 0.07763 -0.01431 3.12706 3.10016 -0.02614 -0.00738 -3.13368 0.01230 -3.13606 -3.12906 0.00576 3.10557 0.00490 -0.05111 3.13141 -3.10513 -0.00725 0.04325 3.14114 -3.08691 0.05958 -0.01014 3.13636 3.08170 -0.06059 0.00256 -3.13974 0.00879 -3.14051 -3.13771 -0.00382 0.00618 3.14062 -3.13470 -0.00026 -3.14157 -0.00006 0.00776 -3.13392 3.13403 -0.00748 -0.00039 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001408 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.470549e-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 1.7678 1.7675 1.4166 1.4567 1.4168 1.4398 1.3852 1.3942 1.3631 1.4528 1.3453 1.3208 1.3258 1.3631 1.54 1.5383 1.5398 1.5164 1.0914 1.0884 1.0881 1.0884 1.0944 1.4003 1.3994 1.0942 1.093 1.0922 1.3907 1.3883 1.0815 1.3901 1.0819 1.3918 1.0819 1.0784 1.0788 1.3933 1.3898 1.3917 1.0829 1.3937 1.0829 1.3923 1.0824 1.3905 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.2468 105.5885 119.0518 122.1605 109.4334 127.6989 102.5846 102.6034 104.9114 107.1607 113.1268 108.8007 110.9791 111.5385 103.3336 111.0463 106.0277 114.1009 110.9999 110.8061 112.6406 109.341 107.8576 108.6635 108.9526 109.342 104.053 107.8118 110.1739 113.3889 111.4005 109.7953 124.1816 118.8594 116.7287 109.6329 110.486 110.6596 108.6442 108.3435 109.0202 122.2165 115.7018 122.0517 122.5943 118.4629 118.9428 119.2027 121.0514 119.7401 118.7607 120.4522 120.7859 116.3535 122.946 120.6564 110.4516 122.6835 126.8623 114.914 121.7242 123.3593 121.2276 117.4421 121.2312 119.41 120.2859 120.3035 119.5451 119.7323 120.7226 119.1405 120.2194 120.6387 119.0325 120.2982 120.668 119.1441 119.2187 121.6372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -30.2198 -145.7685 90.8855 10.4501 -112.2917 127.2756 38.5044 152.9105 -84.0038 -31.1778 -151.8579 88.34 149.0512 -33.3523 -51.0844 132.4922 172.0542 1.0036 -79.539 41.3826 160.1899 89.7761 -149.3022 -30.4949 -1.2187 179.3305 -171.6378 8.9114 -0.4956 178.9474 0.8468 -179.731 -0.2012 -179.634 -172.5045 66.1873 -52.8657 74.5644 -46.7437 -165.7967 -48.1851 -169.4933 71.4537 48.5937 -137.1092 166.2032 -19.4997 -72.3028 101.9943 12.556 129.4166 -106.1251 133.2426 -109.8969 14.5614 -100.7048 16.1558 140.6141 179.1522 59.4419 -61.4011 62.8673 -56.8431 -177.6861 -63.2869 177.0028 56.1598 -2.8416 175.0788 -177.2498 0.6707 -175.536 4.4504 -0.817 179.1694 177.6245 -1.498 -0.423 -179.5455 0.7038 -179.6848 -179.2825 0.3289 177.9384 0.283 -2.9275 179.4172 -177.913 -0.4167 2.477 179.9733 -176.868 3.4154 -0.5803 179.7031 176.5681 -3.4721 0.1448 -179.8953 0.5047 -179.9368 -179.7788 -0.2203 0.355 179.9453 -179.6044 -0.0142 -180.0009 -0.0054 0.4425 -179.562 179.5677 -0.4279 -0.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0556270166 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.511888 0.000000 2.958700 11.022854 0.000000 4.510805 10.192533 2.219910 0.000000 4.979194 5.858148 6.405251 6.323725 0.000000 4.108293 10.715312 3.637179 3.060464 5.957080 0.000000 5.298776 10.498093 4.429289 3.142233 6.344582 1.334989 0.000000 5.166410 10.016231 5.557292 4.845997 5.428140 2.173686 2.245549 0.000000 3.156977 10.262130 1.397075 1.398706 5.695725 2.465014 3.127042 4.314456 0.000000 4.030081 10.808555 1.428138 2.331405 6.806886 4.722510 5.246816 6.589557 2.288975 0.000000 3.464445 11.227907 2.368199 2.394112 6.371039 1.438032 2.427392 3.561194 1.534564 3.562869 0.000000 4.857155 10.097795 2.325879 1.418951 6.620641 4.406176 4.541935 6.136106 2.251310 1.536369 3.571739 0.000000 2.735322 8.934088 2.437122 2.407526 4.168604 2.805752 3.454285 3.949143 1.528554 3.107601 2.526748 2.991890 0.000000 4.011220 10.229617 2.440198 3.529142 6.405383 5.729591 6.330410 7.359196 3.292345 1.511886 4.678246 2.549659 3.493060 0.000000 1.733253 8.958255 3.004103 3.711547 3.609990 3.527877 4.438940 4.320237 2.575995 3.817634 3.261578 4.124939 1.392992 3.806860 0.000000 3.995069 7.814701 3.609391 2.745695 3.661685 3.263347 3.417361 3.870073 2.525352 3.935236 3.445367 3.303003 1.392344 4.239599 2.370209 0.000000 2.653169 7.942586 4.342762 4.824189 2.336292 4.464941 5.234538 4.652690 3.851516 4.985001 4.503705 5.163981 2.430811 4.703329 1.384758 2.754602 0.000000 4.494271 6.613680 4.791759 4.120141 2.422993 4.249655 4.381789 4.221095 3.819592 5.084648 4.637604 4.532622 2.435066 5.075900 2.763794 1.383624 2.403719 0.000000 3.954659 6.690646 5.079332 4.982365 1.364442 4.766683 5.207083 4.605440 4.333506 5.517906 5.069155 5.326820 2.806394 5.264747 2.392539 2.386930 1.386036 1.386783 0.000000 4.017548 10.414525 4.469646 4.173721 5.377389 1.333531 2.181222 1.308707 3.367349 5.635372 2.483440 5.429144 3.164693 6.417538 3.438365 3.535925 4.058166 4.133655 4.369418 0.000000 5.765075 10.068728 5.453636 4.254571 6.009060 2.056013 1.306909 1.345740 4.111881 6.310284 3.439352 5.598419 4.016718 7.240300 4.781032 3.735736 5.274404 4.325260 5.070946 2.059693 0.000000 6.203041 4.486852 7.289622 6.936066 1.372990 6.887400 7.065733 6.293169 6.542070 7.484074 7.342529 7.110194 5.043895 7.013584 4.728760 4.243310 3.560155 2.882244 2.370597 6.408475 6.692618 0.000000 7.321191 3.987377 8.505481 8.016947 2.358087 7.661098 7.730301 6.703243 7.652430 8.765559 8.304908 8.306203 6.169147 8.369762 5.872141 5.284572 4.674365 3.902820 3.492601 7.043271 7.147552 1.385439 0.000000 6.562438 3.987273 7.248691 6.836035 2.412050 7.384354 7.502314 7.113068 6.623579 7.175131 7.658292 6.749215 5.211680 6.554718 5.063444 4.355578 4.074827 3.151126 2.951061 7.132934 7.318641 1.388376 2.410651 0.000000 8.572264 2.699439 9.547049 8.900138 3.631786 8.786616 8.723262 7.834204 8.692542 9.659801 9.431733 9.087406 7.247355 9.211491 7.071654 6.237174 5.920007 4.881796 4.681935 8.252589 8.140904 2.397701 1.386497 2.782618 0.000000 7.931224 2.699121 8.440260 7.843676 3.665130 8.537826 8.511712 8.179268 7.794258 8.237019 8.859786 7.681399 6.444782 7.595370 6.411476 5.463218 5.456120 4.295899 4.288428 8.321757 8.281493 2.396832 2.779495 1.385201 2.411711 0.000000 8.828063 1.732013 9.506123 8.810027 4.126303 9.168457 9.066261 8.493103 8.742651 9.413087 9.667883 8.796642 7.353512 8.859402 7.289936 6.300323 6.233658 5.030385 4.988837 8.814407 8.648109 2.754843 2.393368 2.395213 1.385172 1.386474 0.000000 4.753726 11.826850 2.035805 2.977615 7.890012 5.358856 5.864920 7.363414 3.073785 1.092201 4.077091 2.180202 4.118923 2.141508 4.796700 4.971118 6.011113 6.160095 6.599820 6.367234 7.023164 8.573319 9.857175 8.236175 10.740994 9.269080 10.464883 0.000000 4.375184 12.057748 2.721093 2.526180 7.404923 2.075400 2.671646 4.221861 2.163194 3.738972 1.089158 3.681443 3.453366 5.066495 4.293769 4.264651 5.564922 5.539332 6.088098 3.277613 3.856385 8.320348 9.278292 8.567341 10.359979 9.719895 10.547509 3.990795 0.000000 2.862506 11.703808 2.519397 3.305116 6.491607 2.049980 3.282275 3.880386 2.159807 3.909855 1.088209 4.288452 2.910395 4.858336 3.179896 4.053658 4.429649 5.099048 5.249492 2.619241 4.090886 7.598287 8.569688 7.999013 9.777690 9.275040 10.081634 4.364967 1.759288 0.000000 5.868429 10.727818 3.134542 2.044714 7.621350 5.079947 5.036213 6.861421 3.141920 2.203919 4.246702 1.088955 4.034493 3.250232 5.203761 4.231497 6.244600 5.456088 6.346065 6.216765 6.163557 8.025744 9.191061 7.587217 9.892116 8.413368 9.528489 2.362608 4.097864 5.023678 0.000000 5.065602 9.092077 3.024890 2.083261 6.006672 4.856147 4.914257 6.300914 2.795253 2.189960 4.237350 1.095772 2.974458 2.576725 4.054573 2.931100 4.849198 3.954840 4.801530 5.719897 5.797992 6.336437 7.544402 5.838891 8.230955 6.693455 7.842982 2.991682 4.531871 4.945410 1.771625 0.000000 5.088123 10.283707 3.370554 4.076950 7.034688 6.599214 7.060688 8.223705 4.147466 2.139973 5.573590 2.826590 4.363786 1.090958 4.779095 4.887381 5.562372 5.669343 5.961505 7.353100 7.995047 7.473245 8.832573 6.827897 9.544868 7.722301 9.041216 2.469525 5.860517 5.850684 3.240127 2.687763 0.000000 3.656852 9.224975 2.744396 3.579495 5.360469 5.510785 6.101192 6.884405 3.224306 2.168894 4.672544 2.790804 2.935293 1.090763 3.118534 3.534787 3.804061 4.169666 4.273612 6.030395 6.854287 5.941149 7.305359 5.489419 8.149200 6.566241 7.818038 3.063516 5.257440 4.867160 3.679211 2.474204 1.763488 0.000000 3.812023 10.920345 2.725314 4.328573 6.817891 6.188949 6.957115 7.840731 3.836552 2.161127 5.039956 3.496630 4.055434 1.089626 4.057036 4.998611 4.951211 5.768735 5.735349 6.790322 7.857838 7.538971 8.904299 7.151278 9.809426 8.247627 9.508246 2.484362 5.435222 4.990650 4.158508 3.647125 1.759754 1.769501 0.000000 4.871097 8.007706 3.882760 2.373273 4.533643 3.344734 3.107593 4.052880 2.706531 4.021696 3.581469 3.006002 2.141172 4.550797 3.356984 1.080514 3.834861 2.117471 3.356048 3.883087 3.548911 4.907462 5.849828 4.890696 6.654385 5.818301 6.627284 4.964781 4.179011 4.410925 3.737355 2.647365 5.050013 4.003334 5.437830 0.000000 2.771269 8.250705 5.030571 5.796828 2.547549 5.262199 6.138443 5.325121 4.722312 5.718767 5.263960 6.085052 3.408243 5.286180 2.147608 3.836371 1.081789 3.383377 2.142518 4.703736 6.112164 3.839979 4.859839 4.456322 6.139836 5.825228 6.535701 6.693175 6.333009 4.999286 7.173192 5.792862 6.157808 4.408878 5.340824 4.916589 0.000000 5.575203 5.824096 5.696532 4.710381 2.714559 4.914613 4.780085 4.625469 4.658702 5.859480 5.448041 5.093840 3.402257 5.861194 3.844866 2.133856 3.393545 1.081531 2.159873 4.804373 4.575910 2.672860 3.470468 2.854874 4.239620 3.741405 4.339048 6.915498 6.271403 6.013549 5.898888 4.405390 6.322845 4.959722 6.638279 2.421140 4.289986 0.000000 3.404249 10.686540 4.512566 4.722330 5.277749 2.122268 3.207346 2.133427 3.656287 5.789117 2.806882 5.851680 3.342801 6.424317 3.183241 3.973567 3.751302 4.442775 4.344837 1.078714 3.117760 6.456746 7.121787 7.250022 8.413223 8.516115 9.025111 6.514391 3.691710 2.511730 6.719790 6.145631 7.433699 6.022468 6.635642 4.539740 4.182918 5.241714 0.000000 6.786127 9.970586 6.366846 4.921647 6.473311 3.094812 2.083298 2.133445 4.996916 7.101359 4.426852 6.219989 4.864842 8.032100 5.688882 4.340147 6.061217 4.788136 5.655279 3.100881 1.078437 6.981375 7.283864 7.595742 8.150115 8.419120 8.666547 7.808513 4.734571 5.141765 6.685316 6.339757 8.709222 7.621925 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3.376619 2.140010 3.863616 1.081003 3.393472 2.149525 11.747634 11.165596 10.584671 10.848625 9.219970 10.609586 9.201698 10.858263 7.507996 6.983732 5.095887 9.055551 8.601508 2.464070 4.945695 0.000000 8.405205 2.850898 8.656742 8.037663 4.544417 9.086793 9.030386 8.922275 8.108302 8.275609 9.292038 7.698333 6.858071 7.550442 6.915355 5.894959 6.082068 4.885610 4.995245 9.002444 8.919445 3.376055 3.860569 2.137719 3.393076 1.081081 2.150363 9.255730 10.093615 9.749656 8.343109 6.651314 7.524246 6.577284 8.231738 6.154071 6.487027 4.350634 9.227631 9.055005 4.942463 2.450255 4.289762 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2823552 0.0846060 0.0787852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.407124 1.452847 2.465180 3.600542 1.539977 3.586140 0.000000 4.944348 10.930278 2.351025 1.439825 6.671126 4.407659 4.593842 6.116267 2.275260 1.539766 3.597038 0.000000 2.779480 8.972398 2.466815 2.436060 4.195141 2.895499 3.701451 4.080500 1.538316 3.179778 2.545068 3.018920 0.000000 4.163878 11.823329 2.451082 3.578949 6.628708 5.835238 6.496040 7.549041 3.351799 1.516375 4.723269 2.564592 3.613499 0.000000 1.767846 8.987241 3.057043 3.753678 3.636893 3.642620 4.698720 4.539232 2.597612 3.931659 3.277081 4.176386 1.400279 3.979488 0.000000 4.045707 7.856156 3.634997 2.756712 3.684205 3.332254 3.703867 3.943852 2.530417 3.992246 3.465175 3.310181 1.399449 4.364950 2.383691 0.000000 2.681733 7.979268 4.408614 4.868162 2.358106 4.564969 5.516330 4.871192 3.874659 5.125564 4.509867 5.229132 2.441638 4.933066 1.390675 2.768668 0.000000 4.543111 6.665084 4.833421 4.138303 2.439813 4.321106 4.688485 4.318708 3.830955 5.172410 4.652240 4.557116 2.445202 5.252612 2.778341 1.388299 2.417127 0.000000 3.989121 6.743950 5.134650 5.011492 1.385170 4.841607 5.501275 4.760246 4.346581 5.642408 5.069005 5.376969 2.812162 5.491172 2.398506 2.392450 1.390119 1.391784 0.000000 4.221395 8.730384 4.545007 4.102476 5.414174 1.345277 2.210893 1.325807 3.371723 5.695997 2.512153 5.396973 3.190440 6.553430 3.533402 3.486139 4.113014 4.076514 4.347331 0.000000 6.068596 8.487065 5.559130 4.245194 6.414439 2.094552 1.320812 1.363110 4.211944 6.395998 3.491676 5.629508 4.267870 7.452112 5.086843 4.004613 5.612410 4.643322 5.406373 2.098692 0.000000 6.235372 4.521394 7.477536 7.018474 1.394196 6.550442 6.939528 5.708212 6.554989 7.912943 7.127825 7.427458 5.068336 7.729858 4.750337 4.263593 3.580452 2.901526 2.395425 5.790663 6.434034 0.000000 6.519655 4.025314 7.700897 7.050896 2.428811 6.081704 6.350507 4.833701 6.609122 8.285733 6.911843 7.705223 5.241953 8.343071 5.056432 4.407339 4.061727 3.212989 2.975338 5.174225 5.624126 1.393273 0.000000 7.392525 4.025838 8.531826 8.006955 2.379349 7.828458 8.130890 6.993155 7.665394 8.799956 8.369036 8.256254 6.179204 8.475526 5.903440 5.274614 4.711305 3.888200 3.512117 7.133036 7.624667 1.389807 2.425030 0.000000 7.884629 2.731199 8.932114 8.068932 3.689810 7.037790 7.104590 5.520562 7.766849 9.471389 8.007993 8.756392 6.471437 9.579417 6.404778 5.509402 5.449211 4.351893 4.316014 6.119029 6.211231 2.404666 1.391712 2.797415 0.000000 8.624190 2.730817 9.664155 8.924537 3.659514 8.599392 8.740548 7.490956 8.690429 9.931249 9.301754 9.252830 7.257888 9.700950 7.097304 6.232327 5.952685 4.878522 4.706554 7.851565 8.075201 2.405030 2.799527 1.393683 2.429610 0.000000 8.819898 1.767533 9.823815 8.934024 4.146369 8.233783 8.265816 6.834000 8.716248 10.215898 9.123443 9.461125 7.364252 10.181748 7.291262 6.313306 6.239223 5.049758 5.008480 7.395031 7.431231 2.753870 2.400476 2.399377 1.392253 1.390549 0.000000 4.887173 12.827562 2.047213 2.952727 8.017014 5.322214 5.803522 7.364096 3.076872 1.091439 4.046111 2.183261 4.167199 2.160182 4.899226 5.004003 6.146486 6.230612 6.715185 6.377050 6.994262 8.993123 9.328456 9.888305 10.501679 11.009031 11.270189 0.000000 4.373496 11.459527 2.662185 2.542663 7.451146 2.083931 2.655909 4.252486 2.151480 3.686008 1.088394 3.689967 3.468372 5.023988 4.292495 4.304764 5.565313 5.576130 6.098628 3.319022 3.869364 8.142035 7.897485 9.358897 8.938776 10.260108 10.053509 3.863764 0.000000 2.851313 10.919401 2.559650 3.325130 6.440920 2.065016 3.311140 3.934676 2.154987 3.970993 1.088109 4.329225 2.865698 4.915880 3.119228 4.009286 4.350092 5.037586 5.163566 2.667130 4.144554 7.275109 7.090827 8.561952 8.259336 9.558142 9.405899 4.404024 1.775688 0.000000 5.971289 11.598774 3.182923 2.053412 7.647889 5.053111 5.012909 6.777498 3.172961 2.210455 4.282302 1.088419 4.055441 3.250945 5.254131 4.215310 6.300843 5.451547 6.375488 6.155152 6.105616 8.323757 8.563080 9.096610 9.534840 10.025058 10.208529 2.380006 4.130045 5.094392 0.000000 5.082340 10.215538 3.004229 2.087513 6.006251 4.837203 5.006818 6.260223 2.769043 2.190523 4.222500 1.094415 2.939332 2.601718 4.039004 2.891681 4.855920 3.939321 4.806264 5.635663 5.859783 6.726875 7.132293 7.434126 8.159441 8.432312 8.742291 3.018519 4.520481 4.917728 1.785837 0.000000 5.239195 12.243985 3.392174 4.116231 7.245867 6.680535 7.196346 8.369204 4.199819 2.147507 5.614066 2.833829 4.466225 1.094247 4.935932 4.991330 5.781293 5.828198 6.177688 7.453719 8.165898 8.285283 8.968081 8.899175 10.146861 10.092188 10.645059 2.513660 5.822242 5.911336 3.227477 2.725624 0.000000 3.739286 10.862030 2.710593 3.630954 5.586421 5.631866 6.333654 7.107695 3.259615 2.157321 4.703255 2.799760 3.039839 1.092964 3.259197 3.673704 4.019696 4.367144 4.509556 6.162902 7.136450 6.706660 7.394959 7.421503 8.641938 8.670239 9.198093 3.066584 5.218909 4.873907 3.677858 2.483555 1.776690 0.000000 4.006557 12.549540 2.728092 4.367916 7.103679 6.305475 7.113170 8.078531 3.894536 2.158943 5.077156 3.506268 4.194037 1.092227 4.272123 5.144013 5.238582 5.979853 6.012114 6.974723 8.085389 8.304008 8.939660 9.082439 10.232007 10.362276 10.864752 2.483044 5.357452 5.053239 4.154525 3.669247 1.772739 1.779221 0.000000 4.913272 8.062689 3.872198 2.345444 4.565578 3.382695 3.364998 4.057421 2.688205 4.016571 3.594628 2.961751 2.137892 4.608193 3.364692 1.081456 3.850092 2.133089 3.369958 3.796767 3.755752 4.938726 4.966447 5.842871 5.889579 6.653685 6.655661 4.930322 4.224439 4.373873 3.664070 2.575060 5.084270 4.085230 5.507580 0.000000 2.796093 8.270284 5.110451 5.848277 2.560147 5.364654 6.409417 5.567165 4.752389 5.881190 5.270266 6.164283 3.422507 5.540803 2.157909 3.850471 1.081887 3.393538 2.143601 4.783793 6.451533 3.848824 4.405387 4.907508 5.783823 6.176657 6.525239 6.859967 6.326744 4.921467 7.248093 5.811386 6.408729 4.634247 5.669722 4.931854 0.000000 5.624808 5.873394 5.740270 4.734952 2.709284 4.989703 5.103786 4.693186 4.679039 5.939490 5.478087 5.116449 3.420267 6.026113 3.860252 2.149537 3.400381 1.081938 2.156180 4.729378 4.898314 2.670335 2.931874 3.415968 3.814543 4.205902 4.353490 6.978617 6.334608 5.966703 5.885655 4.397511 6.469195 5.150188 6.835891 2.460046 4.289769 0.000000 3.550547 8.862403 4.576895 4.623264 5.088872 2.130602 3.237164 2.153150 3.611210 5.838863 2.830860 5.784135 3.226343 6.521713 3.121907 3.759008 3.605411 4.181305 4.098713 1.078386 3.156437 5.619661 5.101660 6.999937 6.165947 7.814755 7.438420 6.552080 3.754829 2.575217 6.648341 5.984398 7.498119 6.071981 6.807196 4.324116 4.082735 4.965020 0.000000 7.116911 8.321872 6.478676 4.932801 7.011518 3.134892 2.099257 2.153867 5.116954 7.194279 4.480606 6.270715 5.164426 8.271000 6.045336 4.696078 6.479618 5.227867 6.103590 3.140137 1.078806 6.841002 5.928838 7.934580 6.291124 8.216932 7.459809 7.767605 4.739819 5.192350 6.625885 6.452434 8.906625 7.956041 8.971529 4.285197 7.337123 5.276959 4.169411 0.000000 5.855874 4.882940 7.088672 6.504731 2.675320 5.185267 5.531674 3.862955 5.960031 7.822122 6.079228 7.305769 4.678415 8.014540 4.484528 4.011219 3.648428 3.047500 2.804701 4.181234 4.783381 2.153051 1.082885 3.403638 2.151830 3.882377 3.386807 8.827337 7.067728 6.208680 8.183965 6.870044 8.731491 7.132229 8.566236 4.612237 4.034982 3.044738 4.081014 5.185669 0.000000 7.460348 4.888597 8.600547 8.225404 2.587307 8.353045 8.724599 7.748641 7.878758 8.750934 8.730957 8.294581 6.381541 8.247700 6.036237 5.555318 4.828525 4.207861 3.737084 7.749241 8.348602 2.144050 3.400380 1.082868 3.880159 2.158003 3.388485 9.838081 9.717714 8.897281 9.138001 7.406336 8.596850 7.171620 8.818856 6.160126 4.947522 3.828354 7.563944 8.719081 4.289046 0.000000 8.328751 2.870783 9.316962 8.354812 4.573810 7.019925 6.980129 5.255242 8.076839 9.938629 8.133300 9.180431 6.898902 10.187799 6.905529 5.967016 6.070704 4.966928 5.030829 6.043539 5.940875 3.389148 2.150551 3.879812 1.082414 3.408871 2.155454 10.929867 9.013965 8.399866 9.919459 8.674875 10.792166 9.304174 10.844609 6.259111 6.428907 4.461990 6.168336 5.899958 2.482909 4.962570 0.000000 9.537222 2.871319 10.528049 9.770544 4.529843 9.615575 9.723731 8.542418 9.595912 10.700055 10.283004 10.000993 8.164721 10.385826 8.013104 7.112137 6.855631 5.765344 5.614927 8.907417 9.076705 3.389049 3.881820 2.153068 3.409242 1.082305 2.154134 11.776721 11.229121 10.558436 10.736277 9.120564 10.697023 9.347294 11.058312 7.488717 7.045956 5.042488 8.878995 9.176959 4.964678 2.492927 4.301174 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916287 0.0861154 0.0778373 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= 730 730 730 730 730 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 2750.9584292516 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 -0.0541196513 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 2748.9696386890 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 -0.0543340136 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 2752.3601287703 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 -0.0546495160 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 2751.4225962837 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 -0.0543548370 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 2754.5560114912 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 -0.0545524934 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 2751.8914528662 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 -0.0543748780 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 2751.8837548899 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 -0.0543802600 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 2751.7997168793 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 -0.0543629652 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 2751.5250321787 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 -0.0543379042 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 2751.2608003600 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 -0.0543074362 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 2751.5539280540 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 -0.0543376121 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 2751.4747871959 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 -0.0543042838 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 2751.2219453406 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 -0.0542744347 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 2751.4458064745 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 -0.0543172304 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 2751.5220469165 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 -0.0543316209 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 2751.1152264929 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 -0.0542366071 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 2750.7235795418 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 -0.0541974266 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 2751.2279997526 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 -0.0542830706 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 2751.4455915038 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 -0.0543195500 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 2749.9993795966 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 -0.0540448950 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 2748.7035767005 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 -0.0538258613 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 2750.2083699926 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 -0.0540976753 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 2751.1951223705 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 -0.0542736670 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 2751.4577769348 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 -0.0543202458 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 2749.6036736849 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 -0.0538557240 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 2750.4130179367 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 -0.0540842918 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 2752.0808574614 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 -0.0543692501 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 2751.0782918342 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 -0.0540947886 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 2759.1800517794 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 -0.0547951752 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 2750.0687334942 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 -0.0542025741 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 2753.6329668987 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 -0.0540434193 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 2758.8435993882 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 -0.0544333238 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 2755.1159100767 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 -0.0541536617 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 2754.2741493607 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 -0.0540910488 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 2759.2266476012 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 -0.0542647012 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 2755.9801081811 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 -0.0542113006 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 2758.1929609455 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 -0.0544453003 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 2763.0387390956 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 -0.0546239592 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 2759.0397843355 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 -0.0544228490 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 2758.0412806251 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 -0.0544027681 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 2758.8771787174 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 -0.0545172890 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 2758.6624200175 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 -0.0544939744 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 2757.8615343906 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 -0.0544306669 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 2757.8873505560 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 -0.0544277438 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 2760.9852770824 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 -0.0545566628 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 2761.4540593316 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 -0.0545226169 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 2759.5392489208 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 -0.0544717903 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 2760.9152932139 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 -0.0545139336 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 2758.5941714309 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 -0.0544846604 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 2763.8910011468 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 -0.0545609807 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 2765.3520549841 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 -0.0547164414 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 2769.9925965855 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 -0.0548247732 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 2773.1125133331 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 -0.0550471759 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 2762.1633499149 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 -0.0545628361 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 2767.7037449491 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 -0.0547862892 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 2741.4733572546 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 -0.0531056891 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 2776.8557057080 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 -0.0553288776 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 2769.7481856901 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 -0.0548966573 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 2786.3861834985 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 -0.0557829892 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 2770.8268759179 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 -0.0554926276 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 2769.7587972517 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 -0.0549195871 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 2759.2665836795 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 -0.0540887999 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 2765.3807145990 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 -0.0547009503 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 2766.3044990999 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 -0.0546575515 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 2767.4460645716 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 -0.0547850250 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 2767.8066928387 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 -0.0547723220 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 2768.6634423085 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 -0.0548254513 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 2769.0093244520 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 -0.0548382852 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 2769.2328337586 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 -0.0548432925 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 2769.2933610531 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 -0.0548404572 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 2770.0099959703 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 -0.0548908739 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 2770.1432362994 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 -0.0548941666 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 2770.2483364601 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 -0.0548993784 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 2770.2064648598 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 -0.0548973222 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= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.16D-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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37347558241 -2044.62625259732 -0.252777014906 -2044.92783169642 -0.301579099107 -2044.94887697785 -0.021045281431 -2044.96054102764 -0.011664049783 -2044.96094667147 -0.000405643828 -2044.96101221612 -0.000065544651 -2044.96101509329 -0.000002877173 -2044.96101536049 -0.000000267200 -2044.96101540230 -0.000000041814 -2044.96101540482 -0.000000002518 -2044.96101540540 -0.000000000581 -2044.96101540573 -0.000000000325 -2044.96101540555 0.000000000179 -2044.96101540533 0.000000000216 -2044.96101541 15 2.039037563686e+03 -1.038783203427e+04 3.514283656572e+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. 2.54614890e-01 -2.00086309e+00 -7.73355691e-02 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 0.008168826 -0.003369432 0.013324499 -0.011569622 -0.002883932 -0.009846600 0.010225008 -0.002734686 0.011951733 0.002805649 0.010721685 -0.012320208 -0.003062706 0.002294389 0.012118930 0.007018545 -0.006376316 0.008592236 0.006770260 0.000736975 -0.017974780 -0.011651297 0.009411272 0.003764953 -0.006179298 0.009058942 0.007199443 0.002251838 -0.010873191 -0.007185230 0.008238050 -0.001504707 0.003595837 -0.000719361 -0.010192469 -0.008923792 -0.001460277 -0.000675773 -0.000991267 -0.002738995 -0.004257728 0.001713196 -0.004225173 0.001030323 -0.003904075 -0.000228070 0.001138488 -0.004916350 -0.001732473 -0.000769644 0.004116853 -0.001762100 0.002349478 -0.004842518 0.007361747 -0.001139820 -0.001387097 0.000994044 -0.005177845 0.017041521 -0.008555061 0.012330984 -0.011804430 -0.005609129 -0.000576686 -0.005692220 -0.001230396 0.003440974 0.003174307 0.003063197 -0.004259643 -0.000160911 -0.003779382 0.003760486 0.000466842 0.001219403 -0.004203657 -0.002789188 0.005830080 0.001426196 0.005074162 0.000512480 0.001220421 0.000562169 -0.000435969 -0.001487845 -0.001894410 -0.001354224 -0.001551034 0.000114715 0.000848324 0.001047558 0.000004521 -0.000642146 0.001246015 0.001511329 0.000379712 -0.001240795 -0.002185663 -0.000969098 0.002105168 0.000246766 0.001534591 0.000131177 0.001874661 0.001911294 -0.000182056 -0.000118556 -0.000825275 -0.000076499 -0.000063802 -0.001337986 -0.000456780 0.000785157 0.000314469 -0.000757564 -0.000222168 -0.000174670 0.000317970 -0.000622685 0.001315013 0.000424064 0.000887274 0.001318420 0.000933359 0.001043098 -0.001215145 0.000398513 -0.000442312 -0.000623101 -0.000776336 -0.000875943 0.017974780 0.005325139 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96737681741 -2044.96738151480 -0.000004697394 -2044.96738147830 0.000000036500 -2044.96738158193 -0.000000103621 -2044.96738158299 -0.000000001065 -2044.96738158331 -0.000000000318 -2044.96738158335 -0.000000000040 -2044.96738158336 -0.000000000008 -2044.96738158 8 2.038164600546e+03 -1.034837716497e+04 3.495084820308e+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) PT586958.300S Tue Jul 6 05:23:45 2021 1.02708812e+00 -1.77518221e+00 -8.13671957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9673816 9.329E-9 5.523E-6 -2.3962216,0.6414966,1.7547249,-2.698563,-3.0784582,9.0155461 C01 [X(C19H17Cl2N3O3)] 0.9660314 -1.9733855 -0.2019325 0.000001647 0.000006221 0.000001071 0.000002034 -0.000008539 -0.000004158 -0.000007185 0.000017866 0.000004098 0.000002165 -0.000004141 -0.000000219 0.000002459 -0.000004469 0.000005602 0.000009068 0.000003206 0.000002034 0.000003643 0.000002941 -0.000013079 -0.000006141 0.000003783 -0.000003014 0.000016179 -0.000000538 -0.000002989 0.000002713 -0.000002634 -0.000003317 -0.000007042 -0.000004496 -0.000000675 0.000001325 0.000004773 0.000001145 -0.000006305 -0.000004236 0.000014235 0.000004582 -0.000003428 0.000005107 -0.000007828 0.000003872 -0.000006361 -0.000005732 -0.000001854 0.000001237 -0.000001588 0.000002573 0.000005545 0.000009906 0.000001953 -0.000004260 -0.000008312 0.000000410 -0.000007975 -0.000009496 -0.000000156 0.000000549 -0.000002733 -0.000003467 -0.000006462 0.000004731 0.000017723 0.000003606 0.000005990 -0.000015640 -0.000003318 -0.000007684 0.000000963 -0.000002843 -0.000009558 -0.000005212 -0.000007938 0.000005818 -0.000015419 0.000002308 0.000004552 0.000003784 -0.000000102 -0.000001176 0.000003436 0.000006552 -0.000000438 0.000001584 -0.000001174 -0.000003168 0.000006249 -0.000000746 0.000000459 -0.000003137 0.000003326 0.000001944 -0.000002383 0.000003148 -0.000000036 0.000000166 0.000008919 0.000001600 0.000002439 0.000006252 0.000001366 0.000004273 0.000006594 0.000000570 -0.000000803 0.000000291 0.000000410 0.000004218 0.000001937 0.000003041 -0.000002737 0.000000596 -0.000000639 0.000004157 -0.000004843 -0.000000288 -0.000003514 -0.000006286 -0.000002154 -0.000000043 -0.000002389 0.000001143 -0.000003451 0.000002950 -0.000000833 -0.000001537 -0.000005111 0.000000991 -0.000004756 0.000000156 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-CIBELES07 PAULAPLA Optimization difenoconazole_RR CONF54 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 CONF54 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/CONF54/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 1.7678 1.7675 1.4166 1.4567 1.4168 1.4398 1.3852 1.3942 1.3631 1.4528 1.3453 1.3208 1.3258 1.3631 1.54 1.5383 1.5398 1.5164 1.0914 1.0884 1.0881 1.0884 1.0944 1.4003 1.3994 1.0942 1.093 1.0922 1.3907 1.3883 1.0815 1.3901 1.0819 1.3918 1.0819 1.0784 1.0788 1.3933 1.3898 1.3917 1.0829 1.3937 1.0829 1.3923 1.0824 1.3905 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -30.2198 -145.7685 90.8855 10.4501 -112.2917 127.2756 38.5044 152.9105 -84.0038 -31.1778 -151.8579 88.34 149.0512 -33.3523 -51.0844 132.4922 172.0542 1.0036 -79.539 41.3826 160.1899 89.7761 -149.3022 -30.4949 -1.2187 179.3305 -171.6378 8.9114 -0.4956 178.9474 0.8468 -179.731 -0.2012 -179.634 -172.5045 66.1873 -52.8657 74.5644 -46.7437 -165.7967 -48.1851 -169.4933 71.4537 48.5937 -137.1092 166.2032 -19.4997 -72.3028 101.9943 12.556 129.4166 -106.1251 133.2426 -109.8969 14.5614 -100.7048 16.1558 140.6141 179.1522 59.4419 -61.4011 62.8673 -56.8431 -177.6861 -63.2869 177.0028 56.1598 -2.8416 175.0788 -177.2498 0.6707 -175.536 4.4504 -0.817 179.1694 177.6245 -1.498 -0.423 -179.5455 0.7038 -179.6848 -179.2825 0.3289 177.9384 0.283 -2.9275 179.4172 -177.913 -0.4167 2.477 179.9733 -176.868 3.4154 -0.5803 179.7031 176.5681 -3.4721 0.1448 -179.8953 0.5047 -179.9368 -179.7788 -0.2203 0.355 179.9453 -179.6044 -0.0142 179.9991 -0.0054 0.4425 -179.562 179.5677 -0.4279 -0.0211 179.9834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00227 0.00302 0.00418 0.00745 0.00913 0.01099 0.01192 0.01469 0.01686 0.01702 0.01746 0.01765 0.01842 0.01931 0.02095 0.02150 0.02338 0.02410 0.02508 0.02571 0.02683 0.02685 0.02796 0.02914 0.02989 0.03155 0.03652 0.03710 0.04103 0.04256 0.04321 0.04416 0.04760 0.04956 0.05130 0.05814 0.06189 0.06511 0.06957 0.07260 0.08247 0.08813 0.09292 0.10451 0.10775 0.11191 0.11233 0.11299 0.11394 0.11558 0.11602 0.11905 0.12079 0.12250 0.12321 0.12334 0.12459 0.14528 0.14886 0.15283 0.15319 0.15853 0.17494 0.17531 0.18144 0.19181 0.19350 0.19556 0.20669 0.21358 0.21432 0.22112 0.22186 0.22879 0.23479 0.24191 0.24581 0.24716 0.25030 0.25248 0.26303 0.28143 0.28860 0.29509 0.30317 0.30847 0.30924 0.32160 0.33210 0.33359 0.33546 0.33842 0.34165 0.34341 0.34662 0.34943 0.35171 0.35449 0.35976 0.36067 0.36205 0.36281 0.36362 0.36456 0.36533 0.37033 0.37336 0.37530 0.39069 0.39105 0.40787 0.41420 0.41571 0.43086 0.43139 0.44888 0.46365 0.46670 0.46777 0.48850 0.48878 0.50990 0.52105 0.54821 0.56648 Angle between quadratic step and forces= 71.33 degrees. 1 2 0.00044587 0.00000010 0.00000006 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 3.34074 3.34015 2.67707 2.75272 2.67737 2.72088 2.61759 2.63465 2.57590 2.74548 2.54221 2.49597 2.50541 2.57591 2.91013 2.90700 2.90974 2.86553 2.06252 2.05677 2.05623 2.05681 2.06815 2.64614 2.64457 2.06783 2.06540 2.06401 2.62799 2.62351 2.04365 2.62694 2.04447 2.63009 2.04457 2.03785 2.03865 2.63290 2.62636 2.62995 2.04636 2.63368 2.04632 2.63098 2.04547 2.62776 2.04526 1.88926 1.84287 2.07785 2.13210 1.90997 2.22877 1.79044 1.79077 1.83105 1.87031 1.97443 1.89893 1.93695 1.94671 1.80351 1.93812 1.85053 1.99144 1.93731 1.93393 1.96595 1.90836 1.88247 1.89654 1.90158 1.90838 1.81607 1.88167 1.92290 1.97901 1.94431 1.91629 2.16738 2.07449 2.03730 1.91346 1.92835 1.93137 1.89620 1.89095 1.90276 2.13308 2.01938 2.13020 2.13967 2.06757 2.07594 2.08048 2.11275 2.08986 2.07276 2.10229 2.10811 2.03075 2.14581 2.10585 1.92774 2.14123 2.21416 2.00563 2.12449 2.15303 2.11582 2.04975 2.11588 2.08410 2.09939 2.09969 2.08646 2.08972 2.10701 2.07939 2.09822 2.10554 2.07751 2.09960 2.10605 2.07946 2.08076 2.12297 -0.52743 -2.54414 1.58625 0.18239 -1.95986 2.22138 0.67203 2.66879 -1.46614 -0.54416 -2.65042 1.54182 2.60143 -0.58211 -0.89159 2.31243 3.00291 0.01752 -1.38822 0.72226 2.79584 1.56689 -2.60582 -0.53224 -0.02127 3.12991 -2.99564 0.15553 -0.00865 3.12322 0.01478 -3.13690 -0.00351 -3.13520 -3.01077 1.15519 -0.92268 1.30140 -0.81583 -2.89370 -0.84099 -2.95822 1.24710 0.84812 -2.39301 2.90079 -0.34033 -1.26192 1.78014 0.21914 2.25875 -1.85223 2.32552 -1.91806 0.25414 -1.75763 0.28197 2.45418 3.12680 1.03746 -1.07165 1.09724 -0.99210 -3.10121 -1.10456 3.08928 0.98017 -0.04960 3.05570 -3.09359 0.01171 -3.06368 0.07767 -0.01426 3.12710 3.10013 -0.02614 -0.00738 -3.13366 0.01228 -3.13609 -3.12907 0.00574 3.10561 0.00494 -0.05109 3.13142 -3.10517 -0.00727 0.04323 3.14113 -3.08693 0.05961 -0.01013 3.13641 3.08169 -0.06060 0.00253 -3.13977 0.00881 -3.14049 -3.13773 -0.00384 0.00620 3.14064 -3.13469 -0.00025 3.14158 -0.00009 0.00772 -3.13395 3.13405 -0.00747 -0.00037 3.14130 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0.00000 0.00001 -0.00001 -0.00004 0.00004 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00003 -0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00009 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00007 0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00010 -0.00009 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00007 0.00004 0.00008 -0.00011 -0.00013 -0.00012 0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00007 0.00003 -0.00001 0.00057 0.00061 -0.00012 0.00001 0.00005 0.00006 0.00003 -0.00010 -0.00010 -0.00012 -0.00002 0.00000 0.00011 0.00014 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00011 -0.00013 -0.00011 -0.00013 -0.00015 -0.00013 -0.00014 -0.00015 -0.00014 0.00002 0.00001 0.00004 0.00003 0.00007 0.00006 0.00011 0.00012 0.00010 0.00009 0.00010 0.00009 0.00014 0.00015 0.00014 -0.00013 -0.00013 -0.00010 -0.00012 -0.00012 -0.00009 -0.00016 -0.00017 -0.00014 -0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00004 -0.00005 -0.00005 0.00005 0.00001 0.00003 -0.00001 0.00003 0.00004 0.00003 0.00003 -0.00008 -0.00005 -0.00004 -0.00001 0.00006 0.00002 0.00006 0.00001 0.00003 -0.00003 -0.00001 -0.00007 -0.00001 -0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00003 -0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00009 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00007 0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00010 -0.00009 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00007 0.00004 0.00008 -0.00011 -0.00013 -0.00012 0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00007 0.00003 -0.00001 0.00057 0.00061 -0.00012 0.00001 0.00005 0.00006 0.00003 -0.00010 -0.00010 -0.00012 -0.00002 0.00000 0.00011 0.00014 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00011 -0.00013 -0.00011 -0.00013 -0.00015 -0.00013 -0.00014 -0.00015 -0.00014 0.00002 0.00001 0.00004 0.00003 0.00007 0.00006 0.00011 0.00012 0.00010 0.00009 0.00010 0.00009 0.00014 0.00015 0.00014 -0.00013 -0.00013 -0.00010 -0.00012 -0.00012 -0.00009 -0.00016 -0.00017 -0.00014 -0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00004 -0.00005 -0.00005 0.00005 0.00001 0.00003 -0.00001 0.00003 0.00004 0.00003 0.00003 -0.00008 -0.00005 -0.00004 -0.00001 0.00006 0.00002 0.00006 0.00001 0.00003 -0.00003 -0.00001 -0.00007 -0.00001 -0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 3.34076 3.34015 2.67703 2.75276 2.67737 2.72086 2.61757 2.63463 2.57592 2.74548 2.54222 2.49597 2.50541 2.57592 2.91012 2.90705 2.90973 2.86554 2.06251 2.05677 2.05623 2.05681 2.06815 2.64612 2.64458 2.06782 2.06540 2.06401 2.62798 2.62350 2.04366 2.62695 2.04447 2.63010 2.04456 2.03785 2.03864 2.63287 2.62638 2.62998 2.04635 2.63364 2.04633 2.63095 2.04547 2.62778 2.04526 1.88927 1.84286 2.07794 2.13210 1.90997 2.22875 1.79043 1.79076 1.83106 1.87028 1.97444 1.89896 1.93695 1.94670 1.80350 1.93810 1.85051 1.99147 1.93732 1.93394 1.96598 1.90836 1.88245 1.89652 1.90159 1.90837 1.81606 1.88169 1.92290 1.97901 1.94430 1.91628 2.16740 2.07448 2.03729 1.91349 1.92832 1.93137 1.89620 1.89096 1.90276 2.13305 2.01939 2.13022 2.13968 2.06756 2.07594 2.08048 2.11274 2.08986 2.07276 2.10228 2.10813 2.03068 2.14589 2.10584 1.92775 2.14122 2.21418 2.00564 2.12448 2.15303 2.11592 2.04966 2.11588 2.08409 2.09942 2.09967 2.08647 2.08970 2.10701 2.07940 2.09821 2.10555 2.07750 2.09962 2.10605 2.07947 2.08074 2.12297 -0.52736 -2.54410 1.58633 0.18228 -1.95998 2.22126 0.67203 2.66878 -1.46615 -0.54422 -2.65049 1.54175 2.60146 -0.58212 -0.89102 2.31304 3.00279 0.01753 -1.38817 0.72232 2.79588 1.56679 -2.60591 -0.53235 -0.02130 3.12991 -2.99553 0.15567 -0.00865 3.12321 0.01480 -3.13690 -0.00353 -3.13521 -3.01089 1.15505 -0.92279 1.30127 -0.81598 -2.89383 -0.84112 -2.95837 1.24697 0.84814 -2.39300 2.90084 -0.34030 -1.26186 1.78019 0.21925 2.25887 -1.85213 2.32561 -1.91796 0.25423 -1.75749 0.28213 2.45431 3.12667 1.03733 -1.07176 1.09712 -0.99222 -3.10130 -1.10473 3.08912 0.98003 -0.04961 3.05571 -3.09360 0.01172 -3.06372 0.07764 -0.01431 3.12705 3.10018 -0.02613 -0.00735 -3.13367 0.01232 -3.13605 -3.12904 0.00577 3.10553 0.00489 -0.05114 3.13141 -3.10511 -0.00725 0.04329 3.14114 -3.08690 0.05958 -0.01014 3.13634 3.08169 -0.06060 0.00256 -3.13973 0.00879 -3.14051 -3.13769 -0.00380 0.00618 3.14062 -3.13471 -0.00027 -3.14157 -0.00006 0.00776 -3.13392 3.13402 -0.00748 -0.00039 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002334 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.589730e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2770.2064648598 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 -0.0548973222 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.523440 0.000000 3.035855 11.423565 0.000000 4.591106 10.360866 2.246593 0.000000 5.029465 5.913728 6.475147 6.367487 0.000000 4.260447 9.576416 3.683152 3.028514 6.080361 0.000000 5.533513 9.444150 4.503672 3.164108 6.691494 1.363105 0.000000 5.452363 7.982354 5.655754 4.783230 5.654694 2.194073 2.262628 0.000000 3.215483 10.251460 1.416646 1.416804 5.730794 2.490949 3.230457 4.359023 0.000000 4.164811 11.793437 1.456676 2.349603 6.935713 4.760969 5.307714 6.667758 2.328317 0.000000 3.510676 10.582524 2.380293 2.405239 6.407124 1.452847 2.465180 3.600542 1.539977 3.586140 0.000000 4.944348 10.930278 2.351025 1.439825 6.671126 4.407659 4.593842 6.116267 2.275260 1.539766 3.597038 0.000000 2.779480 8.972398 2.466815 2.436060 4.195141 2.895499 3.701451 4.080500 1.538316 3.179778 2.545068 3.018920 0.000000 4.163878 11.823329 2.451082 3.578949 6.628708 5.835238 6.496040 7.549041 3.351799 1.516375 4.723269 2.564592 3.613499 0.000000 1.767846 8.987241 3.057043 3.753678 3.636893 3.642620 4.698720 4.539232 2.597612 3.931659 3.277081 4.176386 1.400279 3.979488 0.000000 4.045707 7.856156 3.634997 2.756712 3.684205 3.332254 3.703867 3.943852 2.530417 3.992246 3.465175 3.310181 1.399449 4.364950 2.383691 0.000000 2.681733 7.979268 4.408614 4.868162 2.358106 4.564969 5.516330 4.871192 3.874659 5.125564 4.509867 5.229132 2.441638 4.933066 1.390675 2.768668 0.000000 4.543111 6.665084 4.833421 4.138303 2.439813 4.321106 4.688485 4.318708 3.830955 5.172410 4.652240 4.557116 2.445202 5.252612 2.778341 1.388299 2.417127 0.000000 3.989121 6.743950 5.134650 5.011492 1.385170 4.841607 5.501275 4.760246 4.346581 5.642408 5.069005 5.376969 2.812162 5.491172 2.398506 2.392450 1.390119 1.391784 0.000000 4.221395 8.730384 4.545007 4.102476 5.414174 1.345277 2.210893 1.325807 3.371723 5.695997 2.512153 5.396973 3.190440 6.553430 3.533402 3.486139 4.113014 4.076514 4.347331 0.000000 6.068596 8.487065 5.559130 4.245194 6.414439 2.094552 1.320812 1.363110 4.211944 6.395998 3.491676 5.629508 4.267870 7.452112 5.086843 4.004613 5.612410 4.643322 5.406373 2.098692 0.000000 6.235372 4.521394 7.477536 7.018474 1.394196 6.550442 6.939528 5.708212 6.554989 7.912943 7.127825 7.427458 5.068336 7.729858 4.750337 4.263593 3.580452 2.901526 2.395425 5.790663 6.434034 0.000000 6.519655 4.025314 7.700897 7.050896 2.428811 6.081704 6.350507 4.833701 6.609122 8.285733 6.911843 7.705223 5.241953 8.343071 5.056432 4.407339 4.061727 3.212989 2.975338 5.174225 5.624126 1.393273 0.000000 7.392525 4.025838 8.531826 8.006955 2.379349 7.828458 8.130890 6.993155 7.665394 8.799956 8.369036 8.256254 6.179204 8.475526 5.903440 5.274614 4.711305 3.888200 3.512117 7.133036 7.624667 1.389807 2.425030 0.000000 7.884629 2.731199 8.932114 8.068932 3.689810 7.037790 7.104590 5.520562 7.766849 9.471389 8.007993 8.756392 6.471437 9.579417 6.404778 5.509402 5.449211 4.351893 4.316014 6.119029 6.211231 2.404666 1.391712 2.797415 0.000000 8.624190 2.730817 9.664155 8.924537 3.659514 8.599392 8.740548 7.490956 8.690429 9.931249 9.301754 9.252830 7.257888 9.700950 7.097304 6.232327 5.952685 4.878522 4.706554 7.851565 8.075201 2.405030 2.799527 1.393683 2.429610 0.000000 8.819898 1.767533 9.823815 8.934024 4.146369 8.233783 8.265816 6.834000 8.716248 10.215898 9.123443 9.461125 7.364252 10.181748 7.291262 6.313306 6.239223 5.049758 5.008480 7.395031 7.431231 2.753870 2.400476 2.399377 1.392253 1.390549 0.000000 4.887173 12.827562 2.047213 2.952727 8.017014 5.322214 5.803522 7.364096 3.076872 1.091439 4.046111 2.183261 4.167199 2.160182 4.899226 5.004003 6.146486 6.230612 6.715185 6.377050 6.994262 8.993123 9.328456 9.888305 10.501679 11.009031 11.270189 0.000000 4.373496 11.459527 2.662185 2.542663 7.451146 2.083931 2.655909 4.252486 2.151480 3.686008 1.088394 3.689967 3.468372 5.023988 4.292495 4.304764 5.565313 5.576130 6.098628 3.319022 3.869364 8.142035 7.897485 9.358897 8.938776 10.260108 10.053509 3.863764 0.000000 2.851313 10.919401 2.559650 3.325130 6.440920 2.065016 3.311140 3.934676 2.154987 3.970993 1.088109 4.329225 2.865698 4.915880 3.119228 4.009286 4.350092 5.037586 5.163566 2.667130 4.144554 7.275109 7.090827 8.561952 8.259336 9.558142 9.405899 4.404024 1.775688 0.000000 5.971289 11.598774 3.182923 2.053412 7.647889 5.053111 5.012909 6.777498 3.172961 2.210455 4.282302 1.088419 4.055441 3.250945 5.254131 4.215310 6.300843 5.451547 6.375488 6.155152 6.105616 8.323757 8.563080 9.096610 9.534840 10.025058 10.208529 2.380006 4.130045 5.094392 0.000000 5.082340 10.215538 3.004229 2.087513 6.006251 4.837203 5.006818 6.260223 2.769043 2.190523 4.222500 1.094415 2.939332 2.601718 4.039004 2.891681 4.855920 3.939321 4.806264 5.635663 5.859783 6.726875 7.132293 7.434126 8.159441 8.432312 8.742291 3.018519 4.520481 4.917728 1.785837 0.000000 5.239195 12.243985 3.392174 4.116231 7.245867 6.680535 7.196346 8.369204 4.199819 2.147507 5.614066 2.833829 4.466225 1.094247 4.935932 4.991330 5.781293 5.828198 6.177688 7.453719 8.165898 8.285283 8.968081 8.899175 10.146861 10.092188 10.645059 2.513660 5.822242 5.911336 3.227477 2.725624 0.000000 3.739286 10.862030 2.710593 3.630954 5.586421 5.631866 6.333654 7.107695 3.259615 2.157321 4.703255 2.799760 3.039839 1.092964 3.259197 3.673704 4.019696 4.367144 4.509556 6.162902 7.136450 6.706660 7.394959 7.421503 8.641938 8.670239 9.198093 3.066584 5.218909 4.873907 3.677858 2.483555 1.776690 0.000000 4.006557 12.549540 2.728092 4.367916 7.103679 6.305475 7.113170 8.078531 3.894536 2.158943 5.077156 3.506268 4.194037 1.092227 4.272123 5.144013 5.238582 5.979853 6.012114 6.974723 8.085389 8.304008 8.939660 9.082439 10.232007 10.362276 10.864752 2.483044 5.357452 5.053239 4.154525 3.669247 1.772739 1.779221 0.000000 4.913272 8.062689 3.872198 2.345444 4.565578 3.382695 3.364998 4.057421 2.688205 4.016571 3.594628 2.961751 2.137892 4.608193 3.364692 1.081456 3.850092 2.133089 3.369958 3.796767 3.755752 4.938726 4.966447 5.842871 5.889579 6.653685 6.655661 4.930322 4.224439 4.373873 3.664070 2.575060 5.084270 4.085230 5.507580 0.000000 2.796093 8.270284 5.110451 5.848277 2.560147 5.364654 6.409417 5.567165 4.752389 5.881190 5.270266 6.164283 3.422507 5.540803 2.157909 3.850471 1.081887 3.393538 2.143601 4.783793 6.451533 3.848824 4.405387 4.907508 5.783823 6.176657 6.525239 6.859967 6.326744 4.921467 7.248093 5.811386 6.408729 4.634247 5.669722 4.931854 0.000000 5.624808 5.873394 5.740270 4.734952 2.709284 4.989703 5.103786 4.693186 4.679039 5.939490 5.478087 5.116449 3.420267 6.026113 3.860252 2.149537 3.400381 1.081938 2.156180 4.729378 4.898314 2.670335 2.931874 3.415968 3.814543 4.205902 4.353490 6.978617 6.334608 5.966703 5.885655 4.397511 6.469195 5.150188 6.835891 2.460046 4.289769 0.000000 3.550547 8.862403 4.576895 4.623264 5.088872 2.130602 3.237164 2.153150 3.611210 5.838863 2.830860 5.784135 3.226343 6.521713 3.121907 3.759008 3.605411 4.181305 4.098713 1.078386 3.156437 5.619661 5.101660 6.999937 6.165947 7.814755 7.438420 6.552080 3.754829 2.575217 6.648341 5.984398 7.498119 6.071981 6.807196 4.324116 4.082735 4.965020 0.000000 7.116911 8.321872 6.478676 4.932801 7.011518 3.134892 2.099257 2.153867 5.116954 7.194279 4.480606 6.270715 5.164426 8.271000 6.045336 4.696078 6.479618 5.227867 6.103590 3.140137 1.078806 6.841002 5.928838 7.934580 6.291124 8.216932 7.459809 7.767605 4.739819 5.192350 6.625885 6.452434 8.906625 7.956041 8.971529 4.285197 7.337123 5.276959 4.169411 0.000000 5.855874 4.882940 7.088672 6.504731 2.675320 5.185267 5.531674 3.862955 5.960031 7.822122 6.079228 7.305769 4.678415 8.014540 4.484528 4.011219 3.648428 3.047500 2.804701 4.181234 4.783381 2.153051 1.082885 3.403638 2.151830 3.882377 3.386807 8.827337 7.067728 6.208680 8.183965 6.870044 8.731491 7.132229 8.566236 4.612237 4.034982 3.044738 4.081014 5.185669 0.000000 7.460348 4.888597 8.600547 8.225404 2.587307 8.353045 8.724599 7.748641 7.878758 8.750934 8.730957 8.294581 6.381541 8.247700 6.036237 5.555318 4.828525 4.207861 3.737084 7.749241 8.348602 2.144050 3.400380 1.082868 3.880159 2.158003 3.388485 9.838081 9.717714 8.897281 9.138001 7.406336 8.596850 7.171620 8.818856 6.160126 4.947522 3.828354 7.563944 8.719081 4.289046 0.000000 8.328751 2.870783 9.316962 8.354812 4.573810 7.019925 6.980129 5.255242 8.076839 9.938629 8.133300 9.180431 6.898902 10.187799 6.905529 5.967016 6.070704 4.966928 5.030829 6.043539 5.940875 3.389148 2.150551 3.879812 1.082414 3.408871 2.155454 10.929867 9.013965 8.399866 9.919459 8.674875 10.792166 9.304174 10.844609 6.259111 6.428907 4.461990 6.168336 5.899958 2.482909 4.962570 0.000000 9.537222 2.871319 10.528049 9.770544 4.529843 9.615575 9.723731 8.542418 9.595912 10.700055 10.283004 10.000993 8.164721 10.385826 8.013104 7.112137 6.855631 5.765344 5.614927 8.907417 9.076705 3.389049 3.881820 2.153068 3.409242 1.082305 2.154134 11.776721 11.229121 10.558436 10.736277 9.120564 10.697023 9.347294 11.058312 7.488717 7.045956 5.042488 8.878995 9.176959 4.964678 2.492927 4.301174 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916287 0.0861154 0.0778373 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= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.16D-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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96738158332 -2044.96738158 1 2.038164600238e+03 -1.034837717108e+04 3.495084826718e+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. 13645 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= 750000000 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= 3.46D+02 8.55D+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= 6.40D+01 1.04D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.75D-01 4.13D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.39D-03 3.75D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.96D-06 2.40D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.85D-08 1.04D-05. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.88D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.77D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 470.520 -22.755 354.396 29.426 -23.715 341.329 485.117 -21.334 377.888 35.539 -31.530 372.467 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92712.100S Tue Jul 6 07:00:26 2021 1.02708966e+00 -1.77518245e+00 -8.13672291e-01 4.70520054e+02 -2.27545722e+01 3.54396375e+02 2.94259108e+01 -2.37151335e+01 3.41329028e+02 -7.6441 -0.0011 -0.0008 0.0009 5.1606 7.9127 12.6331 22.6095 31.7890 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 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF5 #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 CONF54 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 2770.2064648598 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 -0.0548973222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.523440 0.000000 3.035855 11.423565 0.000000 4.591106 10.360866 2.246593 0.000000 5.029465 5.913728 6.475147 6.367487 0.000000 4.260447 9.576416 3.683152 3.028514 6.080361 0.000000 5.533513 9.444150 4.503672 3.164108 6.691494 1.363105 0.000000 5.452363 7.982354 5.655754 4.783230 5.654694 2.194073 2.262628 0.000000 3.215483 10.251460 1.416646 1.416804 5.730794 2.490949 3.230457 4.359023 0.000000 4.164811 11.793437 1.456676 2.349603 6.935713 4.760969 5.307714 6.667758 2.328317 0.000000 3.510676 10.582524 2.380293 2.405239 6.407124 1.452847 2.465180 3.600542 1.539977 3.586140 0.000000 4.944348 10.930278 2.351025 1.439825 6.671126 4.407659 4.593842 6.116267 2.275260 1.539766 3.597038 0.000000 2.779480 8.972398 2.466815 2.436060 4.195141 2.895499 3.701451 4.080500 1.538316 3.179778 2.545068 3.018920 0.000000 4.163878 11.823329 2.451082 3.578949 6.628708 5.835238 6.496040 7.549041 3.351799 1.516375 4.723269 2.564592 3.613499 0.000000 1.767846 8.987241 3.057043 3.753678 3.636893 3.642620 4.698720 4.539232 2.597612 3.931659 3.277081 4.176386 1.400279 3.979488 0.000000 4.045707 7.856156 3.634997 2.756712 3.684205 3.332254 3.703867 3.943852 2.530417 3.992246 3.465175 3.310181 1.399449 4.364950 2.383691 0.000000 2.681733 7.979268 4.408614 4.868162 2.358106 4.564969 5.516330 4.871192 3.874659 5.125564 4.509867 5.229132 2.441638 4.933066 1.390675 2.768668 0.000000 4.543111 6.665084 4.833421 4.138303 2.439813 4.321106 4.688485 4.318708 3.830955 5.172410 4.652240 4.557116 2.445202 5.252612 2.778341 1.388299 2.417127 0.000000 3.989121 6.743950 5.134650 5.011492 1.385170 4.841607 5.501275 4.760246 4.346581 5.642408 5.069005 5.376969 2.812162 5.491172 2.398506 2.392450 1.390119 1.391784 0.000000 4.221395 8.730384 4.545007 4.102476 5.414174 1.345277 2.210893 1.325807 3.371723 5.695997 2.512153 5.396973 3.190440 6.553430 3.533402 3.486139 4.113014 4.076514 4.347331 0.000000 6.068596 8.487065 5.559130 4.245194 6.414439 2.094552 1.320812 1.363110 4.211944 6.395998 3.491676 5.629508 4.267870 7.452112 5.086843 4.004613 5.612410 4.643322 5.406373 2.098692 0.000000 6.235372 4.521394 7.477536 7.018474 1.394196 6.550442 6.939528 5.708212 6.554989 7.912943 7.127825 7.427458 5.068336 7.729858 4.750337 4.263593 3.580452 2.901526 2.395425 5.790663 6.434034 0.000000 6.519655 4.025314 7.700897 7.050896 2.428811 6.081704 6.350507 4.833701 6.609122 8.285733 6.911843 7.705223 5.241953 8.343071 5.056432 4.407339 4.061727 3.212989 2.975338 5.174225 5.624126 1.393273 0.000000 7.392525 4.025838 8.531826 8.006955 2.379349 7.828458 8.130890 6.993155 7.665394 8.799956 8.369036 8.256254 6.179204 8.475526 5.903440 5.274614 4.711305 3.888200 3.512117 7.133036 7.624667 1.389807 2.425030 0.000000 7.884629 2.731199 8.932114 8.068932 3.689810 7.037790 7.104590 5.520562 7.766849 9.471389 8.007993 8.756392 6.471437 9.579417 6.404778 5.509402 5.449211 4.351893 4.316014 6.119029 6.211231 2.404666 1.391712 2.797415 0.000000 8.624190 2.730817 9.664155 8.924537 3.659514 8.599392 8.740548 7.490956 8.690429 9.931249 9.301754 9.252830 7.257888 9.700950 7.097304 6.232327 5.952685 4.878522 4.706554 7.851565 8.075201 2.405030 2.799527 1.393683 2.429610 0.000000 8.819898 1.767533 9.823815 8.934024 4.146369 8.233783 8.265816 6.834000 8.716248 10.215898 9.123443 9.461125 7.364252 10.181748 7.291262 6.313306 6.239223 5.049758 5.008480 7.395031 7.431231 2.753870 2.400476 2.399377 1.392253 1.390549 0.000000 4.887173 12.827562 2.047213 2.952727 8.017014 5.322214 5.803522 7.364096 3.076872 1.091439 4.046111 2.183261 4.167199 2.160182 4.899226 5.004003 6.146486 6.230612 6.715185 6.377050 6.994262 8.993123 9.328456 9.888305 10.501679 11.009031 11.270189 0.000000 4.373496 11.459527 2.662185 2.542663 7.451146 2.083931 2.655909 4.252486 2.151480 3.686008 1.088394 3.689967 3.468372 5.023988 4.292495 4.304764 5.565313 5.576130 6.098628 3.319022 3.869364 8.142035 7.897485 9.358897 8.938776 10.260108 10.053509 3.863764 0.000000 2.851313 10.919401 2.559650 3.325130 6.440920 2.065016 3.311140 3.934676 2.154987 3.970993 1.088109 4.329225 2.865698 4.915880 3.119228 4.009286 4.350092 5.037586 5.163566 2.667130 4.144554 7.275109 7.090827 8.561952 8.259336 9.558142 9.405899 4.404024 1.775688 0.000000 5.971289 11.598774 3.182923 2.053412 7.647889 5.053111 5.012909 6.777498 3.172961 2.210455 4.282302 1.088419 4.055441 3.250945 5.254131 4.215310 6.300843 5.451547 6.375488 6.155152 6.105616 8.323757 8.563080 9.096610 9.534840 10.025058 10.208529 2.380006 4.130045 5.094392 0.000000 5.082340 10.215538 3.004229 2.087513 6.006251 4.837203 5.006818 6.260223 2.769043 2.190523 4.222500 1.094415 2.939332 2.601718 4.039004 2.891681 4.855920 3.939321 4.806264 5.635663 5.859783 6.726875 7.132293 7.434126 8.159441 8.432312 8.742291 3.018519 4.520481 4.917728 1.785837 0.000000 5.239195 12.243985 3.392174 4.116231 7.245867 6.680535 7.196346 8.369204 4.199819 2.147507 5.614066 2.833829 4.466225 1.094247 4.935932 4.991330 5.781293 5.828198 6.177688 7.453719 8.165898 8.285283 8.968081 8.899175 10.146861 10.092188 10.645059 2.513660 5.822242 5.911336 3.227477 2.725624 0.000000 3.739286 10.862030 2.710593 3.630954 5.586421 5.631866 6.333654 7.107695 3.259615 2.157321 4.703255 2.799760 3.039839 1.092964 3.259197 3.673704 4.019696 4.367144 4.509556 6.162902 7.136450 6.706660 7.394959 7.421503 8.641938 8.670239 9.198093 3.066584 5.218909 4.873907 3.677858 2.483555 1.776690 0.000000 4.006557 12.549540 2.728092 4.367916 7.103679 6.305475 7.113170 8.078531 3.894536 2.158943 5.077156 3.506268 4.194037 1.092227 4.272123 5.144013 5.238582 5.979853 6.012114 6.974723 8.085389 8.304008 8.939660 9.082439 10.232007 10.362276 10.864752 2.483044 5.357452 5.053239 4.154525 3.669247 1.772739 1.779221 0.000000 4.913272 8.062689 3.872198 2.345444 4.565578 3.382695 3.364998 4.057421 2.688205 4.016571 3.594628 2.961751 2.137892 4.608193 3.364692 1.081456 3.850092 2.133089 3.369958 3.796767 3.755752 4.938726 4.966447 5.842871 5.889579 6.653685 6.655661 4.930322 4.224439 4.373873 3.664070 2.575060 5.084270 4.085230 5.507580 0.000000 2.796093 8.270284 5.110451 5.848277 2.560147 5.364654 6.409417 5.567165 4.752389 5.881190 5.270266 6.164283 3.422507 5.540803 2.157909 3.850471 1.081887 3.393538 2.143601 4.783793 6.451533 3.848824 4.405387 4.907508 5.783823 6.176657 6.525239 6.859967 6.326744 4.921467 7.248093 5.811386 6.408729 4.634247 5.669722 4.931854 0.000000 5.624808 5.873394 5.740270 4.734952 2.709284 4.989703 5.103786 4.693186 4.679039 5.939490 5.478087 5.116449 3.420267 6.026113 3.860252 2.149537 3.400381 1.081938 2.156180 4.729378 4.898314 2.670335 2.931874 3.415968 3.814543 4.205902 4.353490 6.978617 6.334608 5.966703 5.885655 4.397511 6.469195 5.150188 6.835891 2.460046 4.289769 0.000000 3.550547 8.862403 4.576895 4.623264 5.088872 2.130602 3.237164 2.153150 3.611210 5.838863 2.830860 5.784135 3.226343 6.521713 3.121907 3.759008 3.605411 4.181305 4.098713 1.078386 3.156437 5.619661 5.101660 6.999937 6.165947 7.814755 7.438420 6.552080 3.754829 2.575217 6.648341 5.984398 7.498119 6.071981 6.807196 4.324116 4.082735 4.965020 0.000000 7.116911 8.321872 6.478676 4.932801 7.011518 3.134892 2.099257 2.153867 5.116954 7.194279 4.480606 6.270715 5.164426 8.271000 6.045336 4.696078 6.479618 5.227867 6.103590 3.140137 1.078806 6.841002 5.928838 7.934580 6.291124 8.216932 7.459809 7.767605 4.739819 5.192350 6.625885 6.452434 8.906625 7.956041 8.971529 4.285197 7.337123 5.276959 4.169411 0.000000 5.855874 4.882940 7.088672 6.504731 2.675320 5.185267 5.531674 3.862955 5.960031 7.822122 6.079228 7.305769 4.678415 8.014540 4.484528 4.011219 3.648428 3.047500 2.804701 4.181234 4.783381 2.153051 1.082885 3.403638 2.151830 3.882377 3.386807 8.827337 7.067728 6.208680 8.183965 6.870044 8.731491 7.132229 8.566236 4.612237 4.034982 3.044738 4.081014 5.185669 0.000000 7.460348 4.888597 8.600547 8.225404 2.587307 8.353045 8.724599 7.748641 7.878758 8.750934 8.730957 8.294581 6.381541 8.247700 6.036237 5.555318 4.828525 4.207861 3.737084 7.749241 8.348602 2.144050 3.400380 1.082868 3.880159 2.158003 3.388485 9.838081 9.717714 8.897281 9.138001 7.406336 8.596850 7.171620 8.818856 6.160126 4.947522 3.828354 7.563944 8.719081 4.289046 0.000000 8.328751 2.870783 9.316962 8.354812 4.573810 7.019925 6.980129 5.255242 8.076839 9.938629 8.133300 9.180431 6.898902 10.187799 6.905529 5.967016 6.070704 4.966928 5.030829 6.043539 5.940875 3.389148 2.150551 3.879812 1.082414 3.408871 2.155454 10.929867 9.013965 8.399866 9.919459 8.674875 10.792166 9.304174 10.844609 6.259111 6.428907 4.461990 6.168336 5.899958 2.482909 4.962570 0.000000 9.537222 2.871319 10.528049 9.770544 4.529843 9.615575 9.723731 8.542418 9.595912 10.700055 10.283004 10.000993 8.164721 10.385826 8.013104 7.112137 6.855631 5.765344 5.614927 8.907417 9.076705 3.389049 3.881820 2.153068 3.409242 1.082305 2.154134 11.776721 11.229121 10.558436 10.736277 9.120564 10.697023 9.347294 11.058312 7.488717 7.045956 5.042488 8.878995 9.176959 4.964678 2.492927 4.301174 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916287 0.0861154 0.0778373 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= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.16D-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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96738158308 -2044.96738158350 -0.000000000420 -2044.96738158 2 2.038164600422e+03 -1.034837717396e+04 3.495084829416e+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. PT1171S Tue Jul 6 07:01:44 2021 GINC-CIBELES07 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9673816 RMSD=5.211e-09 Dipole=0.9660322,-1.9733857,-0.2019325 Quadrupole=-2.3962214,0.6414961,1.7547253,-2.6985613,-3.0784588,9.0155466 PG=C01 [X(C19H17Cl2N3O3)] 0 2.2427763669 -0.8323604907 2.9855165397 0 -6.8557956684 0.9478104925 -1.9934148321 0 4.1353422123 -0.7548549864 0.6130491598 0 3.4511825248 0.1187816592 -1.340374802 0 -2.2954416181 -1.4517162936 0.9078994903 0 2.3329152051 2.4371584968 0.2554014386 0 2.2960851329 3.0406608242 -0.9662715977 0 0.3973734035 3.4682009675 0.1876741353 0 3.1547374734 0.0951270887 0.0448664818 0 4.5123645967 -1.7469959637 -0.3846554895 0 3.3825544044 1.5032316019 0.6252711849 0 3.8518607832 -1.2235017256 -1.6732852722 0 1.7165987253 -0.3917502591 0.2920965377 0 4.0555136912 -3.1333105635 0.0262104973 0 1.2230702962 -0.7848170644 1.542180513 0 0.7954473889 -0.3393134827 -0.7601328847 0 -0.1120898061 -1.1223115347 1.7356259072 0 -0.5426719149 -0.6727152163 -0.5999605108 0 -0.9899698441 -1.0608800241 0.6595300462 0 1.1887697919 2.6923751504 0.9153759569 0 1.1228893403 3.6472589115 -0.9523409445 0 -3.3293807476 -0.8555687288 0.187232751 0 -3.4398586111 0.5302302037 0.0946841836 0 -4.2874188136 -1.6936955774 -0.3706836814 0 -4.5233324834 1.0859432745 -0.5792076728 0 -5.3788032143 -1.1412113403 -1.038510563 0 -5.4796867074 0.2421326495 -1.1375439158 0 5.6005040426 -1.7030188885 -0.4571682322 0 4.3400645569 1.8768195065 0.2672097041 0 3.4042214523 1.4385994841 1.7112423556 0 4.5365251095 -1.1668803803 -2.5174920695 0 2.9769288626 -1.8221006003 -1.9451642775 0 4.3367546994 -3.856740505 -0.7451056461 0 2.9697126375 -3.1575736738 0.1487564924 0 4.526488764 -3.4316671092 0.9654260602 0 1.1436908089 -0.0260080927 -1.7348700022 0 -0.4776620987 -1.4168534692 2.7103467972 0 -1.2240116753 -0.6245868684 -1.4390376044 0 0.9874864879 2.3072838491 1.9023441345 0 0.7827368637 4.2436717477 -1.7844527809 0 -2.6868692723 1.1690084276 0.5392181371 0 -4.1782696025 -2.7674638292 -0.2828667338 0 -4.6215953634 2.1608628149 -0.6599060934 0 -6.1315927754 -1.7825134153 -1.4783107179 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF5 #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 CONF54 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 2770.2064648598 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 -0.0548973222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.523440 0.000000 3.035855 11.423565 0.000000 4.591106 10.360866 2.246593 0.000000 5.029465 5.913728 6.475147 6.367487 0.000000 4.260447 9.576416 3.683152 3.028514 6.080361 0.000000 5.533513 9.444150 4.503672 3.164108 6.691494 1.363105 0.000000 5.452363 7.982354 5.655754 4.783230 5.654694 2.194073 2.262628 0.000000 3.215483 10.251460 1.416646 1.416804 5.730794 2.490949 3.230457 4.359023 0.000000 4.164811 11.793437 1.456676 2.349603 6.935713 4.760969 5.307714 6.667758 2.328317 0.000000 3.510676 10.582524 2.380293 2.405239 6.407124 1.452847 2.465180 3.600542 1.539977 3.586140 0.000000 4.944348 10.930278 2.351025 1.439825 6.671126 4.407659 4.593842 6.116267 2.275260 1.539766 3.597038 0.000000 2.779480 8.972398 2.466815 2.436060 4.195141 2.895499 3.701451 4.080500 1.538316 3.179778 2.545068 3.018920 0.000000 4.163878 11.823329 2.451082 3.578949 6.628708 5.835238 6.496040 7.549041 3.351799 1.516375 4.723269 2.564592 3.613499 0.000000 1.767846 8.987241 3.057043 3.753678 3.636893 3.642620 4.698720 4.539232 2.597612 3.931659 3.277081 4.176386 1.400279 3.979488 0.000000 4.045707 7.856156 3.634997 2.756712 3.684205 3.332254 3.703867 3.943852 2.530417 3.992246 3.465175 3.310181 1.399449 4.364950 2.383691 0.000000 2.681733 7.979268 4.408614 4.868162 2.358106 4.564969 5.516330 4.871192 3.874659 5.125564 4.509867 5.229132 2.441638 4.933066 1.390675 2.768668 0.000000 4.543111 6.665084 4.833421 4.138303 2.439813 4.321106 4.688485 4.318708 3.830955 5.172410 4.652240 4.557116 2.445202 5.252612 2.778341 1.388299 2.417127 0.000000 3.989121 6.743950 5.134650 5.011492 1.385170 4.841607 5.501275 4.760246 4.346581 5.642408 5.069005 5.376969 2.812162 5.491172 2.398506 2.392450 1.390119 1.391784 0.000000 4.221395 8.730384 4.545007 4.102476 5.414174 1.345277 2.210893 1.325807 3.371723 5.695997 2.512153 5.396973 3.190440 6.553430 3.533402 3.486139 4.113014 4.076514 4.347331 0.000000 6.068596 8.487065 5.559130 4.245194 6.414439 2.094552 1.320812 1.363110 4.211944 6.395998 3.491676 5.629508 4.267870 7.452112 5.086843 4.004613 5.612410 4.643322 5.406373 2.098692 0.000000 6.235372 4.521394 7.477536 7.018474 1.394196 6.550442 6.939528 5.708212 6.554989 7.912943 7.127825 7.427458 5.068336 7.729858 4.750337 4.263593 3.580452 2.901526 2.395425 5.790663 6.434034 0.000000 6.519655 4.025314 7.700897 7.050896 2.428811 6.081704 6.350507 4.833701 6.609122 8.285733 6.911843 7.705223 5.241953 8.343071 5.056432 4.407339 4.061727 3.212989 2.975338 5.174225 5.624126 1.393273 0.000000 7.392525 4.025838 8.531826 8.006955 2.379349 7.828458 8.130890 6.993155 7.665394 8.799956 8.369036 8.256254 6.179204 8.475526 5.903440 5.274614 4.711305 3.888200 3.512117 7.133036 7.624667 1.389807 2.425030 0.000000 7.884629 2.731199 8.932114 8.068932 3.689810 7.037790 7.104590 5.520562 7.766849 9.471389 8.007993 8.756392 6.471437 9.579417 6.404778 5.509402 5.449211 4.351893 4.316014 6.119029 6.211231 2.404666 1.391712 2.797415 0.000000 8.624190 2.730817 9.664155 8.924537 3.659514 8.599392 8.740548 7.490956 8.690429 9.931249 9.301754 9.252830 7.257888 9.700950 7.097304 6.232327 5.952685 4.878522 4.706554 7.851565 8.075201 2.405030 2.799527 1.393683 2.429610 0.000000 8.819898 1.767533 9.823815 8.934024 4.146369 8.233783 8.265816 6.834000 8.716248 10.215898 9.123443 9.461125 7.364252 10.181748 7.291262 6.313306 6.239223 5.049758 5.008480 7.395031 7.431231 2.753870 2.400476 2.399377 1.392253 1.390549 0.000000 4.887173 12.827562 2.047213 2.952727 8.017014 5.322214 5.803522 7.364096 3.076872 1.091439 4.046111 2.183261 4.167199 2.160182 4.899226 5.004003 6.146486 6.230612 6.715185 6.377050 6.994262 8.993123 9.328456 9.888305 10.501679 11.009031 11.270189 0.000000 4.373496 11.459527 2.662185 2.542663 7.451146 2.083931 2.655909 4.252486 2.151480 3.686008 1.088394 3.689967 3.468372 5.023988 4.292495 4.304764 5.565313 5.576130 6.098628 3.319022 3.869364 8.142035 7.897485 9.358897 8.938776 10.260108 10.053509 3.863764 0.000000 2.851313 10.919401 2.559650 3.325130 6.440920 2.065016 3.311140 3.934676 2.154987 3.970993 1.088109 4.329225 2.865698 4.915880 3.119228 4.009286 4.350092 5.037586 5.163566 2.667130 4.144554 7.275109 7.090827 8.561952 8.259336 9.558142 9.405899 4.404024 1.775688 0.000000 5.971289 11.598774 3.182923 2.053412 7.647889 5.053111 5.012909 6.777498 3.172961 2.210455 4.282302 1.088419 4.055441 3.250945 5.254131 4.215310 6.300843 5.451547 6.375488 6.155152 6.105616 8.323757 8.563080 9.096610 9.534840 10.025058 10.208529 2.380006 4.130045 5.094392 0.000000 5.082340 10.215538 3.004229 2.087513 6.006251 4.837203 5.006818 6.260223 2.769043 2.190523 4.222500 1.094415 2.939332 2.601718 4.039004 2.891681 4.855920 3.939321 4.806264 5.635663 5.859783 6.726875 7.132293 7.434126 8.159441 8.432312 8.742291 3.018519 4.520481 4.917728 1.785837 0.000000 5.239195 12.243985 3.392174 4.116231 7.245867 6.680535 7.196346 8.369204 4.199819 2.147507 5.614066 2.833829 4.466225 1.094247 4.935932 4.991330 5.781293 5.828198 6.177688 7.453719 8.165898 8.285283 8.968081 8.899175 10.146861 10.092188 10.645059 2.513660 5.822242 5.911336 3.227477 2.725624 0.000000 3.739286 10.862030 2.710593 3.630954 5.586421 5.631866 6.333654 7.107695 3.259615 2.157321 4.703255 2.799760 3.039839 1.092964 3.259197 3.673704 4.019696 4.367144 4.509556 6.162902 7.136450 6.706660 7.394959 7.421503 8.641938 8.670239 9.198093 3.066584 5.218909 4.873907 3.677858 2.483555 1.776690 0.000000 4.006557 12.549540 2.728092 4.367916 7.103679 6.305475 7.113170 8.078531 3.894536 2.158943 5.077156 3.506268 4.194037 1.092227 4.272123 5.144013 5.238582 5.979853 6.012114 6.974723 8.085389 8.304008 8.939660 9.082439 10.232007 10.362276 10.864752 2.483044 5.357452 5.053239 4.154525 3.669247 1.772739 1.779221 0.000000 4.913272 8.062689 3.872198 2.345444 4.565578 3.382695 3.364998 4.057421 2.688205 4.016571 3.594628 2.961751 2.137892 4.608193 3.364692 1.081456 3.850092 2.133089 3.369958 3.796767 3.755752 4.938726 4.966447 5.842871 5.889579 6.653685 6.655661 4.930322 4.224439 4.373873 3.664070 2.575060 5.084270 4.085230 5.507580 0.000000 2.796093 8.270284 5.110451 5.848277 2.560147 5.364654 6.409417 5.567165 4.752389 5.881190 5.270266 6.164283 3.422507 5.540803 2.157909 3.850471 1.081887 3.393538 2.143601 4.783793 6.451533 3.848824 4.405387 4.907508 5.783823 6.176657 6.525239 6.859967 6.326744 4.921467 7.248093 5.811386 6.408729 4.634247 5.669722 4.931854 0.000000 5.624808 5.873394 5.740270 4.734952 2.709284 4.989703 5.103786 4.693186 4.679039 5.939490 5.478087 5.116449 3.420267 6.026113 3.860252 2.149537 3.400381 1.081938 2.156180 4.729378 4.898314 2.670335 2.931874 3.415968 3.814543 4.205902 4.353490 6.978617 6.334608 5.966703 5.885655 4.397511 6.469195 5.150188 6.835891 2.460046 4.289769 0.000000 3.550547 8.862403 4.576895 4.623264 5.088872 2.130602 3.237164 2.153150 3.611210 5.838863 2.830860 5.784135 3.226343 6.521713 3.121907 3.759008 3.605411 4.181305 4.098713 1.078386 3.156437 5.619661 5.101660 6.999937 6.165947 7.814755 7.438420 6.552080 3.754829 2.575217 6.648341 5.984398 7.498119 6.071981 6.807196 4.324116 4.082735 4.965020 0.000000 7.116911 8.321872 6.478676 4.932801 7.011518 3.134892 2.099257 2.153867 5.116954 7.194279 4.480606 6.270715 5.164426 8.271000 6.045336 4.696078 6.479618 5.227867 6.103590 3.140137 1.078806 6.841002 5.928838 7.934580 6.291124 8.216932 7.459809 7.767605 4.739819 5.192350 6.625885 6.452434 8.906625 7.956041 8.971529 4.285197 7.337123 5.276959 4.169411 0.000000 5.855874 4.882940 7.088672 6.504731 2.675320 5.185267 5.531674 3.862955 5.960031 7.822122 6.079228 7.305769 4.678415 8.014540 4.484528 4.011219 3.648428 3.047500 2.804701 4.181234 4.783381 2.153051 1.082885 3.403638 2.151830 3.882377 3.386807 8.827337 7.067728 6.208680 8.183965 6.870044 8.731491 7.132229 8.566236 4.612237 4.034982 3.044738 4.081014 5.185669 0.000000 7.460348 4.888597 8.600547 8.225404 2.587307 8.353045 8.724599 7.748641 7.878758 8.750934 8.730957 8.294581 6.381541 8.247700 6.036237 5.555318 4.828525 4.207861 3.737084 7.749241 8.348602 2.144050 3.400380 1.082868 3.880159 2.158003 3.388485 9.838081 9.717714 8.897281 9.138001 7.406336 8.596850 7.171620 8.818856 6.160126 4.947522 3.828354 7.563944 8.719081 4.289046 0.000000 8.328751 2.870783 9.316962 8.354812 4.573810 7.019925 6.980129 5.255242 8.076839 9.938629 8.133300 9.180431 6.898902 10.187799 6.905529 5.967016 6.070704 4.966928 5.030829 6.043539 5.940875 3.389148 2.150551 3.879812 1.082414 3.408871 2.155454 10.929867 9.013965 8.399866 9.919459 8.674875 10.792166 9.304174 10.844609 6.259111 6.428907 4.461990 6.168336 5.899958 2.482909 4.962570 0.000000 9.537222 2.871319 10.528049 9.770544 4.529843 9.615575 9.723731 8.542418 9.595912 10.700055 10.283004 10.000993 8.164721 10.385826 8.013104 7.112137 6.855631 5.765344 5.614927 8.907417 9.076705 3.389049 3.881820 2.153068 3.409242 1.082305 2.154134 11.776721 11.229121 10.558436 10.736277 9.120564 10.697023 9.347294 11.058312 7.488717 7.045956 5.042488 8.878995 9.176959 4.964678 2.492927 4.301174 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916287 0.0861154 0.0778373 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= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.16D-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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96738158308 -2044.96738158350 -0.000000000413 -2044.96738158 2 2.038164600422e+03 -1.034837717396e+04 3.495084829416e+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 4.6429 267.04 0.0339 0.000 103 107 0.14009 105 106 0.66388 -2044.79675855 2 Singlet-A 4.8986 253.10 0.3427 0.000 105 107 0.68873 3 Singlet-A 4.9873 248.60 0.0111 0.000 101 107 0.15475 101 109 -0.10466 102 107 0.10569 103 106 -0.11580 103 107 0.17656 103 109 0.10971 104 106 -0.19635 105 108 0.55507 105 109 0.14265 4 Singlet-A 5.3039 233.76 0.0036 0.000 103 106 0.22349 103 107 -0.14059 104 106 0.43492 105 108 0.35960 105 109 -0.30109 5 Singlet-A 5.3794 230.48 0.0067 0.000 104 106 0.30119 104 107 0.31098 105 109 0.52264 6 Singlet-A 5.5145 224.83 0.0768 0.000 103 106 -0.14490 103 107 0.16206 104 106 0.17862 104 107 -0.11901 104 108 -0.18449 104 110 -0.12355 105 110 0.56267 7 Singlet-A 5.5309 224.17 0.1647 0.000 101 107 0.12680 103 106 0.12023 103 107 -0.21765 103 108 0.12681 104 106 -0.18835 104 107 0.21846 104 108 0.32569 105 106 0.13638 105 110 0.38929 8 Singlet-A 5.5929 221.68 0.0418 0.000 103 106 0.47657 103 107 0.28835 104 106 -0.18976 104 107 0.23889 104 108 -0.21869 9 Singlet-A 5.7094 217.16 0.0160 0.000 102 106 -0.31790 102 107 0.10812 102 108 -0.10623 103 106 0.17322 104 107 -0.25962 105 111 0.22271 105 112 0.35671 105 113 -0.16117 10 Singlet-A 5.7190 216.79 0.0102 0.000 102 106 0.35287 102 107 -0.10038 102 108 0.13511 103 106 -0.17787 104 107 0.15478 104 112 0.10052 105 111 0.24093 105 112 0.36954 105 113 -0.16507 PT42307.100S Tue Jul 6 07:45:58 2021 GINC-CIBELES07 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9673816 RMSD=5.202e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.2427763669 -0.8323604907 2.9855165397 0 -6.8557956684 0.9478104925 -1.9934148321 0 4.1353422123 -0.7548549864 0.6130491598 0 3.4511825248 0.1187816592 -1.340374802 0 -2.2954416181 -1.4517162936 0.9078994903 0 2.3329152051 2.4371584968 0.2554014386 0 2.2960851329 3.0406608242 -0.9662715977 0 0.3973734035 3.4682009675 0.1876741353 0 3.1547374734 0.0951270887 0.0448664818 0 4.5123645967 -1.7469959637 -0.3846554895 0 3.3825544044 1.5032316019 0.6252711849 0 3.8518607832 -1.2235017256 -1.6732852722 0 1.7165987253 -0.3917502591 0.2920965377 0 4.0555136912 -3.1333105635 0.0262104973 0 1.2230702962 -0.7848170644 1.542180513 0 0.7954473889 -0.3393134827 -0.7601328847 0 -0.1120898061 -1.1223115347 1.7356259072 0 -0.5426719149 -0.6727152163 -0.5999605108 0 -0.9899698441 -1.0608800241 0.6595300462 0 1.1887697919 2.6923751504 0.9153759569 0 1.1228893403 3.6472589115 -0.9523409445 0 -3.3293807476 -0.8555687288 0.187232751 0 -3.4398586111 0.5302302037 0.0946841836 0 -4.2874188136 -1.6936955774 -0.3706836814 0 -4.5233324834 1.0859432745 -0.5792076728 0 -5.3788032143 -1.1412113403 -1.038510563 0 -5.4796867074 0.2421326495 -1.1375439158 0 5.6005040426 -1.7030188885 -0.4571682322 0 4.3400645569 1.8768195065 0.2672097041 0 3.4042214523 1.4385994841 1.7112423556 0 4.5365251095 -1.1668803803 -2.5174920695 0 2.9769288626 -1.8221006003 -1.9451642775 0 4.3367546994 -3.856740505 -0.7451056461 0 2.9697126375 -3.1575736738 0.1487564924 0 4.526488764 -3.4316671092 0.9654260602 0 1.1436908089 -0.0260080927 -1.7348700022 0 -0.4776620987 -1.4168534692 2.7103467972 0 -1.2240116753 -0.6245868684 -1.4390376044 0 0.9874864879 2.3072838491 1.9023441345 0 0.7827368637 4.2436717477 -1.7844527809 0 -2.6868692723 1.1690084276 0.5392181371 0 -4.1782696025 -2.7674638292 -0.2828667338 0 -4.6215953634 2.1608628149 -0.6599060934 0 -6.1315927754 -1.7825134153 -1.4783107179 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF5 #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 CONF54 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 2770.2064648598 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 -0.0548973222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.523440 0.000000 3.035855 11.423565 0.000000 4.591106 10.360866 2.246593 0.000000 5.029465 5.913728 6.475147 6.367487 0.000000 4.260447 9.576416 3.683152 3.028514 6.080361 0.000000 5.533513 9.444150 4.503672 3.164108 6.691494 1.363105 0.000000 5.452363 7.982354 5.655754 4.783230 5.654694 2.194073 2.262628 0.000000 3.215483 10.251460 1.416646 1.416804 5.730794 2.490949 3.230457 4.359023 0.000000 4.164811 11.793437 1.456676 2.349603 6.935713 4.760969 5.307714 6.667758 2.328317 0.000000 3.510676 10.582524 2.380293 2.405239 6.407124 1.452847 2.465180 3.600542 1.539977 3.586140 0.000000 4.944348 10.930278 2.351025 1.439825 6.671126 4.407659 4.593842 6.116267 2.275260 1.539766 3.597038 0.000000 2.779480 8.972398 2.466815 2.436060 4.195141 2.895499 3.701451 4.080500 1.538316 3.179778 2.545068 3.018920 0.000000 4.163878 11.823329 2.451082 3.578949 6.628708 5.835238 6.496040 7.549041 3.351799 1.516375 4.723269 2.564592 3.613499 0.000000 1.767846 8.987241 3.057043 3.753678 3.636893 3.642620 4.698720 4.539232 2.597612 3.931659 3.277081 4.176386 1.400279 3.979488 0.000000 4.045707 7.856156 3.634997 2.756712 3.684205 3.332254 3.703867 3.943852 2.530417 3.992246 3.465175 3.310181 1.399449 4.364950 2.383691 0.000000 2.681733 7.979268 4.408614 4.868162 2.358106 4.564969 5.516330 4.871192 3.874659 5.125564 4.509867 5.229132 2.441638 4.933066 1.390675 2.768668 0.000000 4.543111 6.665084 4.833421 4.138303 2.439813 4.321106 4.688485 4.318708 3.830955 5.172410 4.652240 4.557116 2.445202 5.252612 2.778341 1.388299 2.417127 0.000000 3.989121 6.743950 5.134650 5.011492 1.385170 4.841607 5.501275 4.760246 4.346581 5.642408 5.069005 5.376969 2.812162 5.491172 2.398506 2.392450 1.390119 1.391784 0.000000 4.221395 8.730384 4.545007 4.102476 5.414174 1.345277 2.210893 1.325807 3.371723 5.695997 2.512153 5.396973 3.190440 6.553430 3.533402 3.486139 4.113014 4.076514 4.347331 0.000000 6.068596 8.487065 5.559130 4.245194 6.414439 2.094552 1.320812 1.363110 4.211944 6.395998 3.491676 5.629508 4.267870 7.452112 5.086843 4.004613 5.612410 4.643322 5.406373 2.098692 0.000000 6.235372 4.521394 7.477536 7.018474 1.394196 6.550442 6.939528 5.708212 6.554989 7.912943 7.127825 7.427458 5.068336 7.729858 4.750337 4.263593 3.580452 2.901526 2.395425 5.790663 6.434034 0.000000 6.519655 4.025314 7.700897 7.050896 2.428811 6.081704 6.350507 4.833701 6.609122 8.285733 6.911843 7.705223 5.241953 8.343071 5.056432 4.407339 4.061727 3.212989 2.975338 5.174225 5.624126 1.393273 0.000000 7.392525 4.025838 8.531826 8.006955 2.379349 7.828458 8.130890 6.993155 7.665394 8.799956 8.369036 8.256254 6.179204 8.475526 5.903440 5.274614 4.711305 3.888200 3.512117 7.133036 7.624667 1.389807 2.425030 0.000000 7.884629 2.731199 8.932114 8.068932 3.689810 7.037790 7.104590 5.520562 7.766849 9.471389 8.007993 8.756392 6.471437 9.579417 6.404778 5.509402 5.449211 4.351893 4.316014 6.119029 6.211231 2.404666 1.391712 2.797415 0.000000 8.624190 2.730817 9.664155 8.924537 3.659514 8.599392 8.740548 7.490956 8.690429 9.931249 9.301754 9.252830 7.257888 9.700950 7.097304 6.232327 5.952685 4.878522 4.706554 7.851565 8.075201 2.405030 2.799527 1.393683 2.429610 0.000000 8.819898 1.767533 9.823815 8.934024 4.146369 8.233783 8.265816 6.834000 8.716248 10.215898 9.123443 9.461125 7.364252 10.181748 7.291262 6.313306 6.239223 5.049758 5.008480 7.395031 7.431231 2.753870 2.400476 2.399377 1.392253 1.390549 0.000000 4.887173 12.827562 2.047213 2.952727 8.017014 5.322214 5.803522 7.364096 3.076872 1.091439 4.046111 2.183261 4.167199 2.160182 4.899226 5.004003 6.146486 6.230612 6.715185 6.377050 6.994262 8.993123 9.328456 9.888305 10.501679 11.009031 11.270189 0.000000 4.373496 11.459527 2.662185 2.542663 7.451146 2.083931 2.655909 4.252486 2.151480 3.686008 1.088394 3.689967 3.468372 5.023988 4.292495 4.304764 5.565313 5.576130 6.098628 3.319022 3.869364 8.142035 7.897485 9.358897 8.938776 10.260108 10.053509 3.863764 0.000000 2.851313 10.919401 2.559650 3.325130 6.440920 2.065016 3.311140 3.934676 2.154987 3.970993 1.088109 4.329225 2.865698 4.915880 3.119228 4.009286 4.350092 5.037586 5.163566 2.667130 4.144554 7.275109 7.090827 8.561952 8.259336 9.558142 9.405899 4.404024 1.775688 0.000000 5.971289 11.598774 3.182923 2.053412 7.647889 5.053111 5.012909 6.777498 3.172961 2.210455 4.282302 1.088419 4.055441 3.250945 5.254131 4.215310 6.300843 5.451547 6.375488 6.155152 6.105616 8.323757 8.563080 9.096610 9.534840 10.025058 10.208529 2.380006 4.130045 5.094392 0.000000 5.082340 10.215538 3.004229 2.087513 6.006251 4.837203 5.006818 6.260223 2.769043 2.190523 4.222500 1.094415 2.939332 2.601718 4.039004 2.891681 4.855920 3.939321 4.806264 5.635663 5.859783 6.726875 7.132293 7.434126 8.159441 8.432312 8.742291 3.018519 4.520481 4.917728 1.785837 0.000000 5.239195 12.243985 3.392174 4.116231 7.245867 6.680535 7.196346 8.369204 4.199819 2.147507 5.614066 2.833829 4.466225 1.094247 4.935932 4.991330 5.781293 5.828198 6.177688 7.453719 8.165898 8.285283 8.968081 8.899175 10.146861 10.092188 10.645059 2.513660 5.822242 5.911336 3.227477 2.725624 0.000000 3.739286 10.862030 2.710593 3.630954 5.586421 5.631866 6.333654 7.107695 3.259615 2.157321 4.703255 2.799760 3.039839 1.092964 3.259197 3.673704 4.019696 4.367144 4.509556 6.162902 7.136450 6.706660 7.394959 7.421503 8.641938 8.670239 9.198093 3.066584 5.218909 4.873907 3.677858 2.483555 1.776690 0.000000 4.006557 12.549540 2.728092 4.367916 7.103679 6.305475 7.113170 8.078531 3.894536 2.158943 5.077156 3.506268 4.194037 1.092227 4.272123 5.144013 5.238582 5.979853 6.012114 6.974723 8.085389 8.304008 8.939660 9.082439 10.232007 10.362276 10.864752 2.483044 5.357452 5.053239 4.154525 3.669247 1.772739 1.779221 0.000000 4.913272 8.062689 3.872198 2.345444 4.565578 3.382695 3.364998 4.057421 2.688205 4.016571 3.594628 2.961751 2.137892 4.608193 3.364692 1.081456 3.850092 2.133089 3.369958 3.796767 3.755752 4.938726 4.966447 5.842871 5.889579 6.653685 6.655661 4.930322 4.224439 4.373873 3.664070 2.575060 5.084270 4.085230 5.507580 0.000000 2.796093 8.270284 5.110451 5.848277 2.560147 5.364654 6.409417 5.567165 4.752389 5.881190 5.270266 6.164283 3.422507 5.540803 2.157909 3.850471 1.081887 3.393538 2.143601 4.783793 6.451533 3.848824 4.405387 4.907508 5.783823 6.176657 6.525239 6.859967 6.326744 4.921467 7.248093 5.811386 6.408729 4.634247 5.669722 4.931854 0.000000 5.624808 5.873394 5.740270 4.734952 2.709284 4.989703 5.103786 4.693186 4.679039 5.939490 5.478087 5.116449 3.420267 6.026113 3.860252 2.149537 3.400381 1.081938 2.156180 4.729378 4.898314 2.670335 2.931874 3.415968 3.814543 4.205902 4.353490 6.978617 6.334608 5.966703 5.885655 4.397511 6.469195 5.150188 6.835891 2.460046 4.289769 0.000000 3.550547 8.862403 4.576895 4.623264 5.088872 2.130602 3.237164 2.153150 3.611210 5.838863 2.830860 5.784135 3.226343 6.521713 3.121907 3.759008 3.605411 4.181305 4.098713 1.078386 3.156437 5.619661 5.101660 6.999937 6.165947 7.814755 7.438420 6.552080 3.754829 2.575217 6.648341 5.984398 7.498119 6.071981 6.807196 4.324116 4.082735 4.965020 0.000000 7.116911 8.321872 6.478676 4.932801 7.011518 3.134892 2.099257 2.153867 5.116954 7.194279 4.480606 6.270715 5.164426 8.271000 6.045336 4.696078 6.479618 5.227867 6.103590 3.140137 1.078806 6.841002 5.928838 7.934580 6.291124 8.216932 7.459809 7.767605 4.739819 5.192350 6.625885 6.452434 8.906625 7.956041 8.971529 4.285197 7.337123 5.276959 4.169411 0.000000 5.855874 4.882940 7.088672 6.504731 2.675320 5.185267 5.531674 3.862955 5.960031 7.822122 6.079228 7.305769 4.678415 8.014540 4.484528 4.011219 3.648428 3.047500 2.804701 4.181234 4.783381 2.153051 1.082885 3.403638 2.151830 3.882377 3.386807 8.827337 7.067728 6.208680 8.183965 6.870044 8.731491 7.132229 8.566236 4.612237 4.034982 3.044738 4.081014 5.185669 0.000000 7.460348 4.888597 8.600547 8.225404 2.587307 8.353045 8.724599 7.748641 7.878758 8.750934 8.730957 8.294581 6.381541 8.247700 6.036237 5.555318 4.828525 4.207861 3.737084 7.749241 8.348602 2.144050 3.400380 1.082868 3.880159 2.158003 3.388485 9.838081 9.717714 8.897281 9.138001 7.406336 8.596850 7.171620 8.818856 6.160126 4.947522 3.828354 7.563944 8.719081 4.289046 0.000000 8.328751 2.870783 9.316962 8.354812 4.573810 7.019925 6.980129 5.255242 8.076839 9.938629 8.133300 9.180431 6.898902 10.187799 6.905529 5.967016 6.070704 4.966928 5.030829 6.043539 5.940875 3.389148 2.150551 3.879812 1.082414 3.408871 2.155454 10.929867 9.013965 8.399866 9.919459 8.674875 10.792166 9.304174 10.844609 6.259111 6.428907 4.461990 6.168336 5.899958 2.482909 4.962570 0.000000 9.537222 2.871319 10.528049 9.770544 4.529843 9.615575 9.723731 8.542418 9.595912 10.700055 10.283004 10.000993 8.164721 10.385826 8.013104 7.112137 6.855631 5.765344 5.614927 8.907417 9.076705 3.389049 3.881820 2.153068 3.409242 1.082305 2.154134 11.776721 11.229121 10.558436 10.736277 9.120564 10.697023 9.347294 11.058312 7.488717 7.045956 5.042488 8.878995 9.176959 4.964678 2.492927 4.301174 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916287 0.0861154 0.0778373 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= 1216 1.00D-06 EigRej= 9.51D-07 NBFU= 1216 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= 1363 1363 1363 1363 1363 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97223774689 -2045.05502964468 -0.082791897799 -2045.05496563553 0.000064009158 -2045.05555528112 -0.000589645598 -2045.05560621314 -0.000050932013 -2045.05561300659 -0.000006793449 -2045.05561360619 -0.000000599603 -2045.05561364205 -0.000000035857 -2045.05561364856 -0.000000006515 -2045.05561364933 -0.000000000766 -2045.05561364957 -0.000000000244 -2045.05561364939 0.000000000186 -2045.05561364961 -0.000000000227 -2045.05561365 13 2.037760019122e+03 -1.034852959927e+04 3.495553603956e+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. PT35805.600S Tue Jul 6 08:23:21 2021 GINC-CIBELES07 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RRCONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0556136 RMSD=2.348e-09 Dipole=0.9766896,-1.9572839,-0.1554898 Quadrupole=-2.5023603,0.7313527,1.7710076,-2.30223,-3.2192827,8.7562896 PG=C01 [X(C19H17Cl2N3O3)] 0 2.2427763669 -0.8323604907 2.9855165397 0 -6.8557956684 0.9478104925 -1.9934148321 0 4.1353422123 -0.7548549864 0.6130491598 0 3.4511825248 0.1187816592 -1.340374802 0 -2.2954416181 -1.4517162936 0.9078994903 0 2.3329152051 2.4371584968 0.2554014386 0 2.2960851329 3.0406608242 -0.9662715977 0 0.3973734035 3.4682009675 0.1876741353 0 3.1547374734 0.0951270887 0.0448664818 0 4.5123645967 -1.7469959637 -0.3846554895 0 3.3825544044 1.5032316019 0.6252711849 0 3.8518607832 -1.2235017256 -1.6732852722 0 1.7165987253 -0.3917502591 0.2920965377 0 4.0555136912 -3.1333105635 0.0262104973 0 1.2230702962 -0.7848170644 1.542180513 0 0.7954473889 -0.3393134827 -0.7601328847 0 -0.1120898061 -1.1223115347 1.7356259072 0 -0.5426719149 -0.6727152163 -0.5999605108 0 -0.9899698441 -1.0608800241 0.6595300462 0 1.1887697919 2.6923751504 0.9153759569 0 1.1228893403 3.6472589115 -0.9523409445 0 -3.3293807476 -0.8555687288 0.187232751 0 -3.4398586111 0.5302302037 0.0946841836 0 -4.2874188136 -1.6936955774 -0.3706836814 0 -4.5233324834 1.0859432745 -0.5792076728 0 -5.3788032143 -1.1412113403 -1.038510563 0 -5.4796867074 0.2421326495 -1.1375439158 0 5.6005040426 -1.7030188885 -0.4571682322 0 4.3400645569 1.8768195065 0.2672097041 0 3.4042214523 1.4385994841 1.7112423556 0 4.5365251095 -1.1668803803 -2.5174920695 0 2.9769288626 -1.8221006003 -1.9451642775 0 4.3367546994 -3.856740505 -0.7451056461 0 2.9697126375 -3.1575736738 0.1487564924 0 4.526488764 -3.4316671092 0.9654260602 0 1.1436908089 -0.0260080927 -1.7348700022 0 -0.4776620987 -1.4168534692 2.7103467972 0 -1.2240116753 -0.6245868684 -1.4390376044 0 0.9874864879 2.3072838491 1.9023441345 0 0.7827368637 4.2436717477 -1.7844527809 0 -2.6868692723 1.1690084276 0.5392181371 0 -4.1782696025 -2.7674638292 -0.2828667338 0 -4.6215953634 2.1608628149 -0.6599060934 0 -6.1315927754 -1.7825134153 -1.4783107179