Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF31 water EM64L-G16RevC.01 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556784/Gau-93681.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556784/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF31/opt- #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 etaconazole_RR CONF31 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 -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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7328 1.7272 1.3993 1.4322 1.3963 1.4155 1.3356 1.4381 1.3345 1.3076 1.3088 1.3465 1.5362 1.531 1.5288 1.5152 1.0947 1.0966 1.0885 1.0892 1.0881 1.3936 1.3918 1.5199 1.0938 1.0937 1.0898 1.0905 1.0915 1.3867 1.384 1.08 1.3834 1.081 1.3829 1.0808 1.0789 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.1098 105.7475 122.3134 109.6557 127.1417 102.2348 101.8737 105.7508 109.5338 110.2047 107.7139 112.3093 111.145 103.0048 112.5047 107.239 113.711 110.7556 109.3325 103.6681 111.0405 108.8492 111.5754 113.1798 108.4614 111.8825 109.7805 107.5586 109.7261 110.0736 107.71 123.2615 119.6222 117.0195 113.553 107.0039 109.7526 109.633 110.3558 106.2327 110.8057 111.8227 111.3979 107.3833 107.5441 107.6812 121.7938 116.1822 122.0059 122.2824 119.3871 118.3305 118.8965 120.3326 120.7697 118.8094 120.1319 121.0587 110.6423 122.962 126.3747 119.168 119.8654 120.9656 115.5761 121.4055 123.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 23.9711 139.7885 -97.635 -3.2009 119.6473 -120.1041 -36.1497 -153.2009 84.0895 33.2597 -86.6758 153.9944 171.07 1.1546 -71.8396 50.2324 167.1602 96.2219 -141.7061 -24.7783 -1.4224 -179.8506 -170.7237 10.848 -0.5652 179.0152 0.9839 179.346 -0.2457 -179.8186 80.6885 -41.4146 -159.7801 -164.7489 73.1481 -45.2174 -41.3266 -163.4297 78.2049 166.2603 -17.4265 48.6366 -135.0502 -72.1154 104.1978 -18.1679 101.4026 -135.9311 -140.2063 -20.6359 102.0304 96.2128 -144.2167 -21.5505 60.36 -178.5362 -63.6761 176.9756 -61.9206 52.9395 -58.6728 62.431 177.2911 -0.3683 178.0256 -176.7709 1.6231 -177.9884 2.0569 -1.4486 178.5967 177.1483 -63.0876 57.4629 57.5307 177.2947 -62.1547 -59.1436 60.6205 -178.829 177.7673 -1.8352 -0.7115 179.6859 0.3629 -179.6962 -179.6819 0.2591 179.9023 -0.4524 -0.4969 179.1484 -179.7344 0.6228 0.3252 -179.3176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2082.8092061561 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 1.68D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.82D-07 NBFU= 565 Berny optimization. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00491 0.00513 0.00592 0.00726 0.01163 0.01543 0.01761 0.01994 0.02213 0.02262 0.02280 0.02285 0.02307 0.02313 0.02337 0.02638 0.02659 0.03518 0.03681 0.03930 0.04682 0.04915 0.04987 0.05348 0.05598 0.05624 0.05632 0.05725 0.05958 0.06500 0.07189 0.08007 0.08477 0.09427 0.09643 0.10922 0.11066 0.11213 0.12255 0.13412 0.15300 0.15756 0.15854 0.15968 0.15993 0.16002 0.16005 0.16017 0.16026 0.16565 0.20155 0.21230 0.21766 0.22078 0.22434 0.23380 0.23809 0.24708 0.24971 0.25381 0.26421 0.27429 0.27950 0.28868 0.30125 0.30476 0.31077 0.31657 0.32689 0.34063 0.34182 0.34381 0.34435 0.34617 0.34687 0.34788 0.34876 0.34970 0.34998 0.35399 0.35848 0.35906 0.35976 0.36166 0.36209 0.38200 0.39611 0.40606 0.41859 0.43183 0.43746 0.45466 0.47968 0.48285 0.49105 0.51470 0.53529 0.53628 0.55184 0.60584 0.62982 -2.45591316e-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 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 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 3.33825 3.32874 2.67783 2.75884 2.67347 2.71883 2.57557 2.74496 2.54246 2.49586 2.50531 2.57569 2.91120 2.91295 2.89768 2.87213 2.06593 2.06953 2.05620 2.05643 2.05623 2.64695 2.64312 2.88792 2.07160 2.06801 2.06587 2.06620 2.06859 2.63225 2.62618 2.04246 2.62342 2.04334 2.62348 2.04473 2.03774 2.03871 1.90017 1.83730 2.13345 1.91028 2.22979 1.79034 1.79104 1.84006 1.90343 1.92842 1.86757 1.96940 1.95025 1.79671 1.94734 1.85167 1.99543 1.93733 1.92663 1.81082 1.91795 1.88499 1.94507 1.98150 1.91925 1.96419 1.90606 1.88294 1.89196 1.91035 1.90785 2.16470 2.07341 2.04267 1.97371 1.86980 1.89814 1.92251 1.92789 1.86792 1.93527 1.93703 1.93862 1.88302 1.88412 1.88358 2.13689 2.01727 2.12891 2.13654 2.06839 2.07826 2.07093 2.10245 2.10978 2.06697 2.10551 2.11070 1.92730 2.14144 2.21440 2.07459 2.08842 2.12016 2.00564 2.12451 2.15300 0.42606 2.42623 -1.70683 -0.04756 2.10016 -2.08404 -0.65011 -2.67496 1.45616 0.60767 -1.47386 2.71566 3.01934 0.01603 -1.40859 0.69336 2.76529 1.56785 -2.61338 -0.54145 -0.01909 3.13206 -3.01268 0.13848 -0.00828 3.12368 0.01297 -3.13868 -0.00263 -3.13442 1.26057 -0.84948 -2.92910 -3.04034 1.13280 -0.94683 -0.87648 -2.98653 1.21703 2.91504 -0.30348 0.86001 -2.35851 -1.24545 1.81921 -0.33784 1.72502 -2.37945 -2.45314 -0.39027 1.78844 1.63672 -2.58360 -0.40488 1.05952 -3.10219 -1.08888 3.08940 -1.07231 0.94100 -0.99486 1.12662 3.13992 -0.03556 3.08851 -3.10147 0.02260 -3.08575 0.05541 -0.01572 3.12544 3.11215 -1.07843 1.01710 1.02063 3.11324 -1.07442 -1.03920 1.05341 -3.13424 3.11011 -0.02472 -0.01509 3.13326 0.00151 3.14139 -3.13965 0.00023 -3.13632 -0.00018 -0.00151 3.13462 -3.14030 0.00679 0.00301 -3.13308 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00040 0.00046 -0.00054 0.00068 -0.00017 0.00035 0.00036 -0.00032 -0.00041 -0.00031 -0.00018 0.00002 0.00019 0.00012 0.00005 -0.00008 -0.00012 -0.00008 0.00000 0.00008 -0.00000 -0.00023 0.00023 -0.00004 0.00002 -0.00008 -0.00003 -0.00002 -0.00002 0.00009 -0.00007 0.00000 -0.00021 -0.00009 -0.00008 -0.00003 0.00005 0.00004 -0.00025 0.00013 0.00023 -0.00008 -0.00065 -0.00017 -0.00020 -0.00020 0.00017 0.00040 -0.00001 0.00068 -0.00101 0.00002 0.00055 -0.00081 0.00005 0.00045 -0.00030 0.00035 -0.00011 -0.00029 0.00021 -0.00007 -0.00010 -0.00007 0.00063 -0.00042 0.00051 -0.00046 -0.00019 0.00054 -0.00044 -0.00018 -0.00004 -0.00015 0.00034 -0.00006 0.00010 -0.00022 -0.00001 0.00007 -0.00001 -0.00003 -0.00002 -0.00001 0.00016 -0.00045 0.00029 0.00002 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-0.00747 -0.00737 0.00080 0.00038 -0.00287 -0.00329 0.00075 0.00041 -0.00032 0.00012 -0.00029 0.00005 -0.00429 -0.00325 -0.00342 -0.00413 -0.00309 -0.00327 -0.00433 -0.00329 -0.00347 0.00177 0.00296 0.00221 0.00340 0.00196 0.00315 -0.00398 -0.00417 -0.00413 -0.00329 -0.00348 -0.00344 -0.00325 -0.00345 -0.00341 0.00059 0.00079 0.00095 0.00016 0.00036 0.00052 -0.00025 -0.00006 0.00011 0.00038 0.00040 -0.00080 -0.00078 -0.00048 -0.00081 0.00059 0.00026 -0.00003 -0.00003 -0.00007 -0.00029 -0.00029 -0.00033 -0.00053 -0.00053 -0.00056 0.00041 0.00026 0.00040 0.00025 -0.00003 -0.00011 0.00031 0.00022 0.00003 0.00021 0.00018 0.00036 -0.00021 -0.00039 -0.00012 -0.00030 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 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-0.00007 -0.00009 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00004 -0.00006 0.00009 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00006 0.00002 0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00003 3.33827 3.32877 2.67786 2.75884 2.67345 2.71885 2.57558 2.74497 2.54244 2.49585 2.50531 2.57569 2.91121 2.91295 2.89766 2.87213 2.06593 2.06953 2.05619 2.05644 2.05623 2.64695 2.64312 2.88792 2.07160 2.06801 2.06587 2.06620 2.06859 2.63225 2.62618 2.04246 2.62342 2.04334 2.62348 2.04473 2.03775 2.03871 1.90017 1.83729 2.13347 1.91029 2.22976 1.79032 1.79103 1.84006 1.90343 1.92842 1.86757 1.96941 1.95023 1.79671 1.94736 1.85166 1.99544 1.93732 1.92661 1.81081 1.91794 1.88498 1.94508 1.98152 1.91926 1.96421 1.90609 1.88291 1.89197 1.91034 1.90783 2.16471 2.07340 2.04266 1.97369 1.86981 1.89815 1.92251 1.92789 1.86791 1.93528 1.93703 1.93862 1.88302 1.88412 1.88357 2.13689 2.01726 2.12892 2.13654 2.06839 2.07826 2.07091 2.10246 2.10979 2.06697 2.10551 2.11071 1.92730 2.14143 2.21440 2.07458 2.08841 2.12018 2.00565 2.12450 2.15299 0.42603 2.42620 -1.70688 -0.04750 2.10025 -2.08396 -0.65012 -2.67498 1.45616 0.60773 -1.47380 2.71572 3.01934 0.01608 -1.40823 0.69377 2.76568 1.56816 -2.61303 -0.54112 -0.01915 3.13206 -3.01268 0.13853 -0.00832 3.12369 0.01300 -3.13870 -0.00263 -3.13445 1.26062 -0.84948 -2.92908 -3.04028 1.13280 -0.94680 -0.87642 -2.98653 1.21706 2.91501 -0.30356 0.85997 -2.35860 -1.24549 1.81912 -0.33791 1.72494 -2.37950 -2.45323 -0.39038 1.78837 1.63665 -2.58369 -0.40494 1.05951 -3.10220 -1.08889 3.08942 -1.07229 0.94102 -0.99486 1.12662 3.13993 -0.03552 3.08845 -3.10138 0.02259 -3.08571 0.05544 -0.01574 3.12542 3.11216 -1.07842 1.01711 1.02063 3.11325 -1.07441 -1.03919 1.05343 -3.13423 3.11004 -0.02478 -0.01506 3.13330 0.00153 3.14137 -3.13962 0.00022 -3.13631 -0.00020 -0.00152 3.13460 -3.14033 0.00678 0.00302 -3.13306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001239 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.676541e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7665 1.7615 1.417 1.4599 1.4147 1.4387 1.3629 1.4526 1.3454 1.3208 1.3258 1.363 1.5405 1.5415 1.5334 1.5199 1.0932 1.0952 1.0881 1.0882 1.0881 1.4007 1.3987 1.5282 1.0962 1.0943 1.0932 1.0934 1.0946 1.3929 1.3897 1.0808 1.3883 1.0813 1.3883 1.082 1.0783 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.8719 105.2693 122.2377 109.4511 127.7574 102.5788 102.6192 105.4279 109.0584 110.4904 107.004 112.838 111.7411 102.9438 111.5746 106.0928 114.3295 111.0007 110.3876 103.7525 109.8905 108.0019 111.4444 113.5315 109.965 112.5397 109.209 107.8845 108.4016 109.4552 109.3119 124.0282 118.7974 117.0362 113.085 107.1318 108.7557 110.1517 110.4599 107.0237 110.8829 110.9838 111.0748 107.889 107.952 107.9209 122.4347 115.581 121.9773 122.4146 118.51 119.0754 118.6556 120.4617 120.8815 118.4287 120.6371 120.9341 110.4259 122.6956 126.8759 118.8654 119.6575 121.4763 114.9145 121.7255 123.3576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 24.4114 139.0126 -97.7943 -2.7251 120.3306 -119.4064 -37.2486 -153.2642 83.4317 34.8172 -84.4457 155.596 172.9955 0.9185 -80.7064 39.7268 158.4396 89.8314 -149.7355 -31.0226 -1.094 179.454 -172.6136 7.9344 -0.4747 178.9738 0.7432 -179.8334 -0.1507 -179.5891 72.2255 -48.6714 -167.8251 -174.1985 64.9046 -54.2491 -50.2187 -171.1156 69.7307 167.0196 -17.3882 49.2751 -135.1326 -71.3591 104.2331 -19.357 98.8365 -136.3323 -140.5545 -22.3611 102.4702 93.7773 -148.0293 -23.1981 60.706 -177.7424 -62.3883 177.0097 -61.4386 53.9154 -57.0012 64.5504 179.9044 -2.0375 176.9586 -177.7011 1.295 -176.8003 3.1749 -0.9009 179.0743 178.3128 -61.7896 58.2756 58.4777 178.3753 -61.5595 -59.5415 60.3561 -179.5786 178.1962 -1.4166 -0.8644 179.5227 0.0864 179.9882 -179.8887 0.0132 -179.6978 -0.0106 -0.0867 179.6006 -179.926 0.3891 0.1724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470928526 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326295 0.000000 4.514584 6.645593 0.000000 2.975550 6.744486 2.228991 0.000000 4.025610 6.298883 3.066294 3.634579 0.000000 5.216325 6.624868 3.141216 4.426959 1.335584 0.000000 5.061725 5.726379 4.865316 5.556177 2.173808 2.245628 0.000000 3.152153 6.051002 1.399264 1.396322 2.464695 3.118723 4.323504 0.000000 5.001877 7.205454 1.432197 2.315943 4.439728 4.569060 6.252016 2.306791 0.000000 4.005795 6.993305 2.318135 1.415537 4.689660 5.215697 6.540897 2.241946 1.528771 0.000000 3.412859 6.737936 2.399013 2.369576 1.438091 2.430084 3.561423 1.536189 3.548616 3.551018 0.000000 2.736695 4.521138 2.404483 2.432397 2.800978 3.427991 3.956738 1.530966 3.187064 3.007038 2.529921 0.000000 5.877427 6.964001 2.451194 3.586423 5.397347 5.309896 6.896365 3.411867 1.515226 2.548732 4.771183 3.745322 0.000000 7.031763 7.552477 3.000268 4.747001 5.725941 5.275143 7.035634 4.257444 2.539037 3.910072 5.371183 4.600865 1.519938 0.000000 1.732844 3.974048 3.711551 3.003288 3.486309 4.382329 4.275626 2.574162 4.332443 3.729746 3.241080 1.393598 4.884093 5.883606 0.000000 3.998745 3.976727 2.730984 3.591891 3.305428 3.430644 3.950241 2.527332 3.519738 3.799029 3.472297 1.391806 3.570632 4.085407 2.375195 0.000000 2.654442 2.688149 4.824744 4.339699 4.432059 5.178815 4.613069 3.852366 5.412854 4.880707 4.491188 2.431754 5.671343 6.587362 1.386676 2.761787 0.000000 4.495510 2.697058 4.107179 4.771189 4.286600 4.388503 4.306160 3.819937 4.778373 4.935150 4.660925 2.431113 4.573960 5.023209 2.765198 1.384031 2.407254 0.000000 3.917947 5.736642 4.193439 4.469328 1.334530 2.182619 1.308807 3.380035 5.523442 5.592358 2.483270 3.184268 6.366908 6.746519 3.406572 3.620276 4.038094 4.219657 0.000000 3.949729 1.727174 4.966219 5.056521 4.759381 5.169817 4.621338 4.323866 5.580942 5.374352 5.065501 2.794007 5.523609 6.204234 2.385546 2.381690 1.383443 1.382855 4.398160 0.000000 5.670076 6.265968 4.265880 5.453315 2.057585 1.307556 1.346481 4.112943 5.682606 6.269785 3.442343 4.002978 6.256385 6.156273 4.724960 3.778656 5.217323 4.363326 2.061839 5.048396 0.000000 5.785356 8.281339 2.044254 2.883151 4.920620 4.962723 6.855831 3.022096 1.094746 2.172973 3.953469 4.151283 2.143050 2.772548 5.294467 4.512889 6.442535 5.808073 6.124200 6.644106 6.175858 0.000000 3.880204 6.319546 2.938027 2.078710 5.166446 5.709687 6.787303 2.735415 2.184664 1.096641 4.182432 2.926074 2.602889 4.092158 3.432056 3.592603 4.367913 4.498505 5.889534 4.813166 6.620603 3.027233 0.000000 4.611591 7.974486 3.186104 2.045518 5.523096 6.083747 7.476468 3.156215 2.198169 1.088487 4.254306 4.046171 3.176732 4.508616 4.638989 4.887381 5.802874 6.006444 6.464195 6.385368 7.201278 2.375628 1.772970 0.000000 4.334740 7.765696 2.527274 2.729894 2.077140 2.682908 4.221327 2.162316 3.566885 3.765870 1.089161 3.453774 4.909319 5.372111 4.277059 4.282003 5.553715 5.555227 3.273907 6.080915 3.863722 3.660617 4.604865 4.284164 0.000000 2.805357 6.875199 3.311376 2.519601 2.048429 3.284089 3.873739 2.165899 4.267875 3.897783 1.088054 2.923637 5.540512 6.306268 3.168252 4.088949 4.426570 5.132820 2.611445 5.257937 4.089920 4.680850 4.459711 4.477787 1.758160 0.000000 6.421431 7.652202 3.360334 4.060787 6.363466 6.349895 7.937014 4.209889 2.112263 2.770701 5.596679 4.586416 1.093801 2.150303 5.584706 4.525093 6.358059 5.439251 7.339560 6.278495 7.329359 2.447466 2.724413 3.065085 5.676607 6.274402 0.000000 5.442449 5.959847 2.742616 3.662290 5.336907 5.326676 6.607118 3.384178 2.147590 2.744110 4.842850 3.253615 1.093675 2.159353 4.264692 2.909437 4.854481 3.705330 6.118787 4.602092 6.108682 3.049762 2.399670 3.552370 5.211612 5.540315 1.749666 0.000000 7.768142 7.681811 4.004716 5.647651 6.636638 6.139561 7.767915 5.180316 3.479423 4.706184 6.359828 5.308174 2.162083 1.089800 6.515624 4.614195 7.049514 5.316267 7.569602 6.510630 6.898217 3.755130 4.692776 5.276597 6.427451 7.278239 2.479085 2.500043 0.000000 6.847495 7.108387 2.748809 4.790182 5.043278 4.426428 6.163781 3.999216 2.843615 4.245961 4.936711 4.243923 2.175240 1.090490 5.586107 3.556192 6.242045 4.489612 6.017686 5.765992 5.212539 3.183816 4.466100 5.001365 4.985869 5.940575 3.070301 2.524717 1.756969 0.000000 7.632183 8.583638 3.346540 5.078017 6.103805 5.604879 7.564299 4.699709 2.795064 4.241645 5.656666 5.324955 2.170725 1.091471 6.638780 4.964929 7.466987 6.006067 7.242997 7.177537 6.594654 2.581889 4.633968 4.642747 5.444638 6.607821 2.517998 3.074287 1.759571 1.761669 0.000000 4.872010 4.818437 2.348626 3.857985 3.420447 3.168061 4.180601 2.707030 3.171893 3.882779 3.622988 2.139833 3.068074 3.236063 3.360109 1.080042 3.841669 2.121504 4.000120 3.353301 3.649222 4.051668 3.845827 4.941824 4.208692 4.455816 4.118969 2.604864 3.793189 2.557911 4.091446 0.000000 2.768236 2.838016 5.796454 5.027702 5.209300 6.065986 5.251651 4.719009 6.329803 5.625384 5.237701 3.406979 6.628848 7.617272 2.146015 3.842721 1.080974 3.388644 4.651493 2.147684 6.030636 7.342997 5.065845 6.453800 6.309900 4.979730 7.240507 5.802180 8.063088 7.309509 8.491108 4.922594 0.000000 5.576064 2.858343 4.706050 5.677855 4.986347 4.828689 4.765935 4.668558 5.338703 5.705108 5.492915 3.403918 4.885992 5.063056 3.845928 2.141378 3.390498 1.080802 4.930115 2.150021 4.668806 6.325917 5.261465 6.772974 6.309254 6.065880 5.750296 4.014011 5.176800 4.460912 6.081828 2.439183 4.287407 0.000000 3.306600 5.676991 4.747499 4.515049 2.124115 3.209258 2.133541 3.677527 5.956418 5.747589 2.806874 3.384840 6.866363 7.435105 3.177744 4.075357 3.763211 4.554023 1.078928 4.409135 3.119926 6.595901 5.974530 6.558003 3.683641 2.501629 7.766636 6.555337 8.256746 6.798873 7.959136 4.661037 4.156748 5.384633 0.000000 6.690365 6.673916 4.930492 6.366183 3.096374 2.083919 2.135157 4.995306 6.307023 7.060261 4.430146 4.843808 6.712539 6.381990 5.627580 4.369138 5.993981 4.811398 3.103259 5.618892 1.078548 6.757388 7.392582 8.004095 4.744045 5.141535 7.801983 6.578664 7.029528 5.354510 6.799521 4.070484 6.826584 4.883637 4.132327 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3056279 0.2249637 0.2025805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379730 0.000000 4.597020 6.701385 0.000000 3.050254 6.834398 2.253028 0.000000 4.261023 6.474488 3.008428 3.680656 0.000000 5.545473 7.110295 3.152521 4.499445 1.362931 0.000000 5.484920 6.041032 4.754556 5.665472 2.193799 2.262488 0.000000 3.218227 6.101032 1.417049 1.414737 2.489736 3.239962 4.365280 0.000000 5.088064 7.291689 1.459915 2.338842 4.419268 4.586528 6.194217 2.340444 0.000000 4.079178 7.079563 2.342114 1.438744 4.721793 5.286758 6.604138 2.267941 1.533385 0.000000 3.490078 6.789514 2.409759 2.376858 1.452572 2.465700 3.601248 1.540540 3.576095 3.575637 0.000000 2.781510 4.562131 2.431748 2.463824 2.917483 3.751627 4.121738 1.541465 3.230122 3.035588 2.551198 0.000000 5.965707 7.054595 2.464380 3.621867 5.375192 5.375845 6.807693 3.441787 1.519868 2.565455 4.796166 3.788413 0.000000 7.123939 7.650765 3.000946 4.774816 5.652034 5.276525 6.829246 4.281254 2.543011 3.926668 5.383709 4.649391 1.528222 0.000000 1.766526 4.011636 3.751341 3.055282 3.666677 4.748043 4.600097 2.598961 4.389272 3.779429 3.274103 1.400704 4.943449 5.946091 0.000000 4.048562 4.014147 2.740439 3.620650 3.381350 3.799159 4.020035 2.531715 3.551171 3.818858 3.489052 1.398679 3.600426 4.127665 2.387327 0.000000 2.680636 2.718670 4.863856 4.400358 4.620206 5.605195 4.985526 3.879260 5.474494 4.938660 4.525006 2.443100 5.737333 6.658377 1.392928 2.775028 0.000000 4.545026 2.729522 4.122872 4.816713 4.389037 4.810336 4.441416 3.833495 4.820547 4.972180 4.682019 2.443663 4.616589 5.077078 2.781379 1.389715 2.422242 0.000000 4.238994 5.790515 4.074049 4.553486 1.345413 2.211103 1.325752 3.371396 5.464353 5.631255 2.512652 3.209252 6.262558 6.557361 3.567927 3.526462 4.186584 4.145268 0.000000 3.982900 1.761493 4.989880 5.108857 4.906182 5.612482 4.898779 4.339758 5.632073 5.422385 5.087009 2.800667 5.579666 6.268618 2.392098 2.386548 1.388256 1.388286 4.428753 0.000000 6.096416 6.828470 4.225318 5.562729 2.094282 1.320751 1.362997 4.223173 5.670023 6.355535 3.492534 4.324884 6.265075 6.057382 5.153521 4.111275 5.730739 4.794360 2.098792 5.555868 0.000000 5.858493 8.359412 2.052158 2.884934 4.840327 4.851772 6.720709 3.036213 1.093242 2.178989 3.954079 4.179976 2.159367 2.776143 5.338061 4.534129 6.492944 5.841106 6.026344 6.685249 6.039140 0.000000 3.913085 6.381882 2.936017 2.083622 5.194339 5.828297 6.864111 2.724082 2.185981 1.095150 4.175831 2.911314 2.626629 4.118571 3.442658 3.575751 4.393742 4.505105 5.906834 4.832749 6.756118 3.042054 0.000000 4.670988 8.059051 3.215483 2.054641 5.545429 6.103715 7.536311 3.180877 2.206239 1.088092 4.276958 4.070017 3.199761 4.531060 4.681194 4.906502 5.855306 6.042270 6.519923 6.430509 7.248076 2.394348 1.788029 0.000000 4.341809 7.834225 2.557512 2.644119 2.081907 2.646202 4.248233 2.148465 3.571559 3.721558 1.088217 3.473467 4.930152 5.410289 4.284345 4.331729 5.575395 5.609117 3.319026 6.115415 3.860834 3.636931 4.541389 4.222588 0.000000 2.821035 6.809011 3.336088 2.574489 2.065121 3.307694 3.935356 2.161917 4.330975 3.967778 1.088111 2.864483 5.580564 6.328576 3.105556 4.021856 4.352278 5.053466 2.670371 5.168288 4.142274 4.743951 4.472041 4.569619 1.775216 0.000000 6.503502 7.737075 3.383127 4.099130 6.351008 6.403742 7.868920 4.243744 2.119752 2.788064 5.628090 4.623939 1.096245 2.165993 5.639141 4.547702 6.418493 5.474426 7.261918 6.328427 7.338395 2.483858 2.757144 3.093934 5.690411 6.333690 0.000000 5.511246 6.039471 2.722879 3.686537 5.318105 5.453099 6.545025 3.384213 2.139433 2.754600 4.840840 3.267801 1.094345 2.168464 4.303443 2.907058 4.904694 3.726278 6.001958 4.643146 6.186193 3.053168 2.418294 3.572870 5.206668 5.532879 1.761190 0.000000 7.856940 7.767210 4.001305 5.682870 6.560816 6.160761 7.545013 5.200325 3.488903 4.731976 6.368105 5.346828 2.172929 1.093211 6.571009 4.639565 7.112063 5.353052 7.358935 6.563630 6.809363 3.773498 4.731193 5.313708 6.464923 7.289651 2.504569 2.514914 0.000000 6.917774 7.205898 2.709814 4.786523 4.928999 4.415145 5.898855 3.989953 2.824245 4.238313 4.913220 4.274969 2.174326 1.093385 5.630331 3.594818 6.300756 4.545493 5.766953 5.826023 5.081024 3.150921 4.466217 4.997130 5.006304 5.911751 3.078944 2.521626 1.767748 0.000000 7.726924 8.686729 3.362439 5.101234 6.019439 5.536546 7.335154 4.732483 2.799192 4.252393 5.678865 5.381012 2.176419 1.094648 6.705628 5.017769 7.541672 6.068148 7.062450 7.246692 6.427440 2.585362 4.655954 4.656895 5.492349 6.656161 2.527632 3.082080 1.769476 1.769269 0.000000 4.914978 4.864518 2.324477 3.855890 3.424441 3.459392 4.111599 2.687945 3.169806 3.869024 3.620721 2.137196 3.064474 3.255425 3.367068 1.080821 3.855839 2.135261 3.820495 3.365178 3.850953 4.043229 3.801767 4.930800 4.258948 4.389496 4.111316 2.562898 3.795019 2.583237 4.126472 0.000000 2.783727 2.860429 5.839847 5.094102 5.417203 6.494142 5.690615 4.750353 6.394976 5.689632 5.277108 3.419510 6.698325 7.690673 2.153269 3.856310 1.081290 3.402857 4.863133 2.153456 6.571982 7.398019 5.100429 6.513138 6.325904 4.914645 7.305533 5.858113 8.129554 7.369225 8.567343 4.937118 0.000000 5.626699 2.879873 4.720881 5.723918 5.063945 5.241496 4.823989 4.684012 5.380706 5.741745 5.514487 3.420556 4.927563 5.120351 3.863378 2.152827 3.403889 1.082027 4.799165 2.154646 5.068596 6.361261 5.270837 6.809979 6.378192 5.987847 5.784010 4.034275 5.213859 4.530031 6.149219 2.466388 4.298896 0.000000 3.563973 5.422074 4.592821 4.589631 2.130798 3.237317 2.153175 3.605315 5.869063 5.761247 2.831148 3.219443 6.696290 7.187721 3.132337 3.760868 3.647486 4.202290 1.078328 4.137438 3.156495 6.511204 5.926338 6.621882 3.758876 2.582348 7.634137 6.333299 7.969149 6.482049 7.752274 4.314644 4.137103 4.983821 0.000000 7.150446 7.425668 4.916378 6.482250 3.134667 2.099241 2.153774 5.131516 6.308564 7.160009 4.481640 5.230731 6.760405 6.316424 6.122491 4.819191 6.614603 5.405392 3.140230 6.278444 1.078837 6.606062 7.566801 8.047770 4.729397 5.189064 7.840001 6.725744 6.986173 5.275402 6.631718 4.399648 7.476053 5.485000 4.169458 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2927526 0.2167974 0.1950044 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= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.8945276820 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0459474297 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 589 A 568 A 568 910 589 85 85 2052.4382710201 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0458759252 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 589 A 568 A 568 910 589 85 85 2054.4401857436 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0465589958 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 589 A 568 A 568 910 589 85 85 2053.5111482462 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460683210 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 589 A 568 A 568 910 589 85 85 2054.8255763599 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0462003690 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 589 A 568 A 568 910 589 85 85 2053.7971569535 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461436465 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 589 A 568 A 568 910 589 85 85 2053.9376895282 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461431775 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 589 A 568 A 568 910 589 85 85 2053.1200159918 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460973120 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 589 A 568 A 568 910 589 85 85 2052.3276300980 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460447961 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 589 A 568 A 568 910 589 85 85 2052.4806385052 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460527959 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 589 A 568 A 568 910 589 85 85 2053.3101439732 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461064852 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 589 A 568 A 568 910 589 85 85 2052.5674412460 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460568317 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 589 A 568 A 568 910 589 85 85 2052.5635197289 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460563030 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 589 A 568 A 568 910 589 85 85 2053.1539022922 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460972704 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 589 A 568 A 568 910 589 85 85 2052.5829449921 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460573459 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= 568 RedAO= T EigKep= 1.99D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.65D-07 NBFU= 565 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= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44460430456 -1777.64429545555 -0.199691150988 -1777.90662547640 -0.262330020850 -1777.92082525927 -0.014199782868 -1777.93218509361 -0.011359834344 -1777.93258883625 -0.000403742634 -1777.93262957114 -0.000040734891 -1777.93263251012 -0.000002938981 -1777.93263276518 -0.000000255061 -1777.93263278879 -0.000000023615 -1777.93263279118 -0.000000002385 -1777.93263279131 -0.000000000136 -1777.93263279129 0.000000000022 -1777.93263279122 0.000000000069 -1777.93263279121 0.000000000015 -1777.93263279 15 1.772922062121e+03 -8.351346637485e+03 2.717724486946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. 1.40445310e+00 -1.46758680e+00 8.36542767e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 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 -0.000741399 -0.008055322 0.013435634 0.013324361 0.007857618 0.000148239 -0.001200377 -0.003702438 -0.015354444 -0.003959174 -0.009114355 0.012845726 -0.003186623 -0.003547616 0.011453153 -0.013252710 0.002913020 -0.012972716 0.014504132 -0.001384102 -0.005159518 0.011078861 -0.004992956 -0.001597774 -0.009942100 0.007940582 0.002531711 -0.008340597 0.010924893 0.003984160 -0.005420425 -0.005507155 0.005382747 0.000568331 0.001767390 -0.000524558 0.000785551 0.003634649 0.000629151 -0.000409720 0.000437842 -0.003410663 0.001439121 0.003234236 -0.004486310 -0.002325082 0.001216550 -0.004552385 0.003315483 0.000277996 0.003837027 -0.000064420 0.002226401 -0.004805272 0.004565709 -0.004017982 0.015973116 -0.006748324 -0.004127408 0.000349500 0.005624971 0.001878970 -0.017011995 0.000755707 -0.001236807 -0.000354796 0.001855615 -0.000875034 -0.000786630 -0.000250351 -0.001380881 0.000161870 -0.000982035 0.002244595 -0.000767311 0.000520046 0.001756897 0.000708075 -0.001529319 0.000560874 0.001138032 0.001304676 -0.001314789 0.000233725 0.000109097 0.002439238 -0.000688383 0.001807003 -0.001646615 -0.000065144 -0.002047882 -0.001147998 -0.000119011 -0.001515594 -0.000615186 0.000428853 0.000264647 0.000054669 0.000394393 0.000794678 0.000732615 -0.000559091 -0.000749951 0.000499037 0.000137177 0.000048094 0.000068569 -0.000556289 0.017011995 0.005469793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93747737467 -1777.93778362689 -0.000306252218 -1777.93778526231 -0.000001635422 -1777.93778753284 -0.000002270525 -1777.93778771183 -0.000000178996 -1777.93778774502 -0.000000033184 -1777.93778774733 -0.000000002317 -1777.93778774742 -0.000000000090 -1777.93778774753 -0.000000000109 -1777.93778774751 0.000000000019 -1777.93778774758 -0.000000000066 -1777.93778775 11 1.772213824756e+03 -8.290129597043e+03 2.687434889263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT165754.700S Wed Jul 21 22:07:25 2021 9.47402126e-01 -1.93977793e+00 4.95840924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9377877 3.172E-9 5.317E-6 1.6662808,1.2515377,-2.9178185,-4.4775597,1.3138022,-7.2450107 C01 [X(C14H15Cl2N3O2)] -1.5647178 1.242907 0.9555145 -0.000008206 -0.000008254 0.000004961 0.000002426 0.000001589 0.000014281 0.000005552 0.000000573 -0.000011044 0.000002309 -0.000010144 -0.000006717 0.000008665 -0.000002551 -0.000002100 0.000003019 0.000004952 -0.000009690 0.000009604 0.000003744 0.000001812 -0.000014401 0.000003981 0.000006477 0.000001185 0.000002966 0.000001299 -0.000012410 0.000004058 -0.000013428 0.000006774 -0.000003200 -0.000005384 0.000001372 -0.000001465 0.000005967 -0.000000544 -0.000002332 -0.000002845 0.000004915 0.000002106 -0.000003109 -0.000007720 0.000005366 -0.000000713 0.000000256 0.000000626 0.000000302 0.000000129 -0.000001562 0.000008891 0.000000588 0.000003043 0.000007384 -0.000005246 0.000000920 0.000002043 -0.000008085 -0.000005605 0.000010378 0.000003185 -0.000001085 0.000005207 -0.000001262 -0.000000773 -0.000007801 -0.000003547 -0.000002836 -0.000001878 -0.000003803 -0.000002379 -0.000005004 -0.000002520 -0.000001040 -0.000003152 -0.000004418 -0.000001697 -0.000002364 -0.000000209 0.000000718 -0.000004544 -0.000000326 0.000001178 -0.000000397 0.000005773 0.000002944 -0.000003424 0.000006210 0.000002300 -0.000003096 0.000005000 0.000002083 -0.000006692 0.000003264 0.000000887 0.000002218 -0.000007099 -0.000003015 0.000008892 0.000002439 0.000000457 0.000008351 -0.000001348 -0.000001642 0.000004557 0.000008476 0.000005088 0.000000363 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF31 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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/etaconazole_RR/water/CONF31/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7665 1.7615 1.417 1.4599 1.4147 1.4387 1.3629 1.4526 1.3454 1.3208 1.3258 1.363 1.5405 1.5415 1.5334 1.5199 1.0932 1.0952 1.0881 1.0882 1.0881 1.4007 1.3987 1.5282 1.0962 1.0943 1.0932 1.0934 1.0946 1.3929 1.3897 1.0808 1.3883 1.0813 1.3883 1.082 1.0783 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.8719 105.2693 122.2377 109.4511 127.7574 102.5788 102.6192 105.4279 109.0584 110.4904 107.004 112.838 111.7411 102.9438 111.5746 106.0928 114.3295 111.0007 110.3876 103.7525 109.8905 108.0019 111.4444 113.5315 109.965 112.5397 109.209 107.8845 108.4016 109.4552 109.3119 124.0282 118.7974 117.0362 113.085 107.1318 108.7557 110.1517 110.4599 107.0237 110.8829 110.9838 111.0748 107.889 107.952 107.9209 122.4347 115.581 121.9773 122.4146 118.51 119.0754 118.6556 120.4617 120.8815 118.4287 120.6371 120.9341 110.4259 122.6956 126.8759 118.8654 119.6575 121.4763 114.9145 121.7255 123.3576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 24.4114 139.0126 -97.7943 -2.7251 120.3306 -119.4064 -37.2486 -153.2642 83.4317 34.8172 -84.4457 155.596 172.9955 0.9185 -80.7064 39.7268 158.4396 89.8314 -149.7355 -31.0226 -1.094 179.454 -172.6136 7.9344 -0.4747 178.9738 0.7432 -179.8334 -0.1507 -179.5891 72.2255 -48.6714 -167.8251 -174.1985 64.9046 -54.2491 -50.2187 -171.1156 69.7307 167.0196 -17.3882 49.2751 -135.1326 -71.3591 104.2331 -19.357 98.8365 -136.3323 -140.5545 -22.3611 102.4702 93.7773 -148.0293 -23.1981 60.706 -177.7424 -62.3883 177.0097 -61.4386 53.9154 -57.0012 64.5504 179.9044 -2.0375 176.9586 -177.7011 1.295 -176.8003 3.1749 -0.9009 179.0743 178.3128 -61.7896 58.2756 58.4777 178.3753 -61.5595 -59.5415 60.3561 -179.5786 178.1962 -1.4166 -0.8644 179.5227 0.0864 179.9882 -179.8887 0.0132 -179.6978 -0.0106 -0.0867 179.6006 -179.926 0.3891 0.1724 -179.5124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00240 0.00241 0.00409 0.00635 0.00826 0.00965 0.01126 0.01582 0.01717 0.01901 0.02139 0.02387 0.02468 0.02608 0.02692 0.02997 0.03520 0.03661 0.03718 0.03801 0.04177 0.04287 0.04472 0.04510 0.04701 0.04782 0.05183 0.05707 0.06012 0.06341 0.06916 0.07180 0.07232 0.08205 0.08815 0.09178 0.10437 0.10628 0.11101 0.11213 0.11328 0.11792 0.12039 0.12049 0.12205 0.12283 0.13768 0.13967 0.14730 0.15373 0.15450 0.15717 0.18167 0.18813 0.19623 0.20235 0.20401 0.21293 0.21896 0.22619 0.22877 0.24048 0.24598 0.25146 0.25265 0.25924 0.26250 0.28533 0.29260 0.29549 0.30226 0.31464 0.31811 0.32656 0.32997 0.33182 0.33277 0.33476 0.33871 0.34194 0.34454 0.34804 0.35088 0.35180 0.36163 0.36367 0.36516 0.36898 0.37199 0.37453 0.38629 0.38937 0.41043 0.41760 0.42941 0.45441 0.46462 0.48765 0.50360 0.53408 0.55038 Angle between quadratic step and forces= 74.81 degrees. 1 2 0.00030017 0.00000004 0.00000002 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 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 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 3.33825 3.32874 2.67783 2.75884 2.67347 2.71883 2.57557 2.74496 2.54246 2.49586 2.50531 2.57569 2.91120 2.91295 2.89768 2.87213 2.06593 2.06953 2.05620 2.05643 2.05623 2.64695 2.64312 2.88792 2.07160 2.06801 2.06587 2.06620 2.06859 2.63225 2.62618 2.04246 2.62342 2.04334 2.62348 2.04473 2.03774 2.03871 1.90017 1.83730 2.13345 1.91028 2.22979 1.79034 1.79104 1.84006 1.90343 1.92842 1.86757 1.96940 1.95025 1.79671 1.94734 1.85167 1.99543 1.93733 1.92663 1.81082 1.91795 1.88499 1.94507 1.98150 1.91925 1.96419 1.90606 1.88294 1.89196 1.91035 1.90785 2.16470 2.07341 2.04267 1.97371 1.86980 1.89814 1.92251 1.92789 1.86792 1.93527 1.93703 1.93862 1.88302 1.88412 1.88358 2.13689 2.01727 2.12891 2.13654 2.06839 2.07826 2.07093 2.10245 2.10978 2.06697 2.10551 2.11070 1.92730 2.14144 2.21440 2.07459 2.08842 2.12016 2.00564 2.12451 2.15300 0.42606 2.42623 -1.70683 -0.04756 2.10016 -2.08404 -0.65011 -2.67496 1.45616 0.60767 -1.47386 2.71566 3.01934 0.01603 -1.40859 0.69336 2.76529 1.56785 -2.61338 -0.54145 -0.01909 3.13206 -3.01268 0.13848 -0.00828 3.12368 0.01297 -3.13868 -0.00263 -3.13442 1.26057 -0.84948 -2.92910 -3.04034 1.13280 -0.94683 -0.87648 -2.98653 1.21703 2.91504 -0.30348 0.86001 -2.35851 -1.24545 1.81921 -0.33784 1.72502 -2.37945 -2.45314 -0.39027 1.78844 1.63672 -2.58360 -0.40488 1.05952 -3.10219 -1.08888 3.08940 -1.07231 0.94100 -0.99486 1.12662 3.13992 -0.03556 3.08851 -3.10147 0.02260 -3.08575 0.05541 -0.01572 3.12544 3.11215 -1.07843 1.01710 1.02063 3.11324 -1.07442 -1.03920 1.05341 -3.13424 3.11011 -0.02472 -0.01509 3.13326 0.00151 3.14139 -3.13965 0.00023 -3.13632 -0.00018 -0.00151 3.13462 -3.14030 0.00679 0.00301 -3.13308 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00004 0.00002 0.00004 -0.00002 0.00001 -0.00004 -0.00002 -0.00000 0.00001 0.00004 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00000 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00023 -0.00020 -0.00022 0.00035 0.00037 0.00038 0.00001 -0.00002 -0.00001 0.00021 0.00023 0.00024 -0.00002 0.00001 0.00026 0.00027 0.00025 0.00022 0.00024 0.00022 -0.00000 0.00002 0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00003 -0.00008 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00000 0.00004 0.00006 0.00002 0.00005 0.00002 0.00005 -0.00034 -0.00038 -0.00033 -0.00030 -0.00034 -0.00030 -0.00032 -0.00037 -0.00032 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00004 0.00002 0.00004 -0.00002 0.00001 -0.00004 -0.00002 -0.00000 0.00001 0.00004 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00000 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00023 -0.00020 -0.00022 0.00035 0.00037 0.00038 0.00001 -0.00002 -0.00001 0.00021 0.00023 0.00024 -0.00002 0.00001 0.00026 0.00027 0.00025 0.00022 0.00024 0.00022 -0.00000 0.00002 0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00003 -0.00008 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00000 0.00004 0.00006 0.00002 0.00005 0.00002 0.00005 -0.00034 -0.00038 -0.00033 -0.00030 -0.00034 -0.00030 -0.00032 -0.00037 -0.00032 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 3.33828 3.32877 2.67785 2.75886 2.67344 2.71887 2.57558 2.74496 2.54245 2.49585 2.50531 2.57570 2.91122 2.91297 2.89762 2.87212 2.06594 2.06954 2.05619 2.05644 2.05623 2.64694 2.64313 2.88793 2.07160 2.06802 2.06587 2.06620 2.06859 2.63226 2.62618 2.04245 2.62342 2.04334 2.62348 2.04473 2.03775 2.03871 1.90017 1.83726 2.13348 1.91029 2.22975 1.79032 1.79103 1.84009 1.90343 1.92840 1.86758 1.96939 1.95025 1.79670 1.94730 1.85169 1.99547 1.93730 1.92664 1.81079 1.91793 1.88499 1.94508 1.98154 1.91925 1.96421 1.90609 1.88293 1.89195 1.91035 1.90782 2.16471 2.07340 2.04267 1.97369 1.86982 1.89814 1.92251 1.92789 1.86792 1.93528 1.93703 1.93862 1.88302 1.88412 1.88357 2.13688 2.01726 2.12892 2.13653 2.06839 2.07826 2.07092 2.10246 2.10979 2.06697 2.10551 2.11070 1.92730 2.14143 2.21441 2.07459 2.08841 2.12017 2.00565 2.12450 2.15299 0.42583 2.42602 -1.70706 -0.04721 2.10054 -2.08366 -0.65010 -2.67498 1.45615 0.60788 -1.47362 2.71590 3.01932 0.01604 -1.40833 0.69364 2.76555 1.56808 -2.61314 -0.54123 -0.01910 3.13209 -3.01265 0.13854 -0.00830 3.12370 0.01296 -3.13872 -0.00261 -3.13444 1.26054 -0.84955 -2.92913 -3.04033 1.13276 -0.94682 -0.87648 -2.98657 1.21703 2.91508 -0.30342 0.86004 -2.35846 -1.24543 1.81926 -0.33818 1.72464 -2.37978 -2.45344 -0.39062 1.78814 1.63640 -2.58396 -0.40520 1.05955 -3.10216 -1.08884 3.08942 -1.07229 0.94103 -0.99484 1.12664 3.13996 -0.03552 3.08850 -3.10146 0.02256 -3.08575 0.05540 -0.01570 3.12545 3.11218 -1.07840 1.01713 1.02064 3.11325 -1.07440 -1.03918 1.05343 -3.13423 3.11009 -0.02475 -0.01506 3.13329 0.00151 3.14136 -3.13964 0.00021 -3.13631 -0.00018 -0.00150 3.13463 -3.14033 0.00677 0.00301 -3.13307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001351 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.707789e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7665 1.7615 1.417 1.4599 1.4147 1.4387 1.3629 1.4526 1.3454 1.3208 1.3258 1.363 1.5405 1.5415 1.5334 1.5199 1.0932 1.0952 1.0881 1.0882 1.0881 1.4007 1.3987 1.5282 1.0962 1.0943 1.0932 1.0934 1.0946 1.3929 1.3897 1.0808 1.3883 1.0813 1.3883 1.082 1.0783 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.8719 105.2693 122.2377 109.4511 127.7574 102.5788 102.6192 105.4279 109.0584 110.4904 107.004 112.838 111.7411 102.9438 111.5746 106.0928 114.3295 111.0007 110.3876 103.7525 109.8905 108.0019 111.4444 113.5315 109.965 112.5397 109.209 107.8845 108.4016 109.4552 109.3119 124.0282 118.7974 117.0362 113.085 107.1318 108.7557 110.1517 110.4599 107.0237 110.8829 110.9838 111.0748 107.889 107.952 107.9209 122.4347 115.581 121.9773 122.4146 118.51 119.0754 118.6556 120.4617 120.8815 118.4287 120.6371 120.9341 110.4259 122.6956 126.8759 118.8654 119.6575 121.4763 114.9145 121.7255 123.3576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 24.4114 139.0126 -97.7943 -2.7251 120.3306 -119.4064 -37.2486 -153.2642 83.4317 34.8172 -84.4457 155.596 172.9955 0.9185 -80.7064 39.7268 158.4396 89.8314 -149.7355 -31.0226 -1.094 179.454 -172.6136 7.9344 -0.4747 178.9738 0.7432 -179.8334 -0.1507 -179.5891 72.2255 -48.6714 -167.8251 -174.1985 64.9046 -54.2491 -50.2187 -171.1156 69.7307 167.0196 -17.3882 49.2751 -135.1326 -71.3591 104.2331 -19.357 98.8365 -136.3323 -140.5545 -22.3611 102.4702 93.7773 -148.0293 -23.1981 60.706 -177.7424 -62.3883 177.0097 -61.4386 53.9154 -57.0012 64.5504 179.9044 -2.0375 176.9586 -177.7011 1.295 -176.8003 3.1749 -0.9009 179.0743 178.3128 -61.7896 58.2756 58.4777 178.3753 -61.5595 -59.5415 60.3561 -179.5786 178.1962 -1.4166 -0.8644 179.5227 0.0864 179.9882 -179.8887 0.0132 -179.6978 -0.0106 -0.0867 179.6006 -179.926 0.3891 0.1724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2052.5829449921 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460573459 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.379730 0.000000 4.597020 6.701385 0.000000 3.050254 6.834398 2.253028 0.000000 4.261023 6.474488 3.008428 3.680656 0.000000 5.545473 7.110295 3.152521 4.499445 1.362931 0.000000 5.484920 6.041032 4.754556 5.665472 2.193799 2.262488 0.000000 3.218227 6.101032 1.417049 1.414737 2.489736 3.239962 4.365280 0.000000 5.088064 7.291689 1.459915 2.338842 4.419268 4.586528 6.194217 2.340444 0.000000 4.079178 7.079563 2.342114 1.438744 4.721793 5.286758 6.604138 2.267941 1.533385 0.000000 3.490078 6.789514 2.409759 2.376858 1.452572 2.465700 3.601248 1.540540 3.576095 3.575637 0.000000 2.781510 4.562131 2.431748 2.463824 2.917483 3.751627 4.121738 1.541465 3.230122 3.035588 2.551198 0.000000 5.965707 7.054595 2.464380 3.621867 5.375192 5.375845 6.807693 3.441787 1.519868 2.565455 4.796166 3.788413 0.000000 7.123939 7.650765 3.000946 4.774816 5.652034 5.276525 6.829246 4.281254 2.543011 3.926668 5.383709 4.649391 1.528222 0.000000 1.766526 4.011636 3.751341 3.055282 3.666677 4.748043 4.600097 2.598961 4.389272 3.779429 3.274103 1.400704 4.943449 5.946091 0.000000 4.048562 4.014147 2.740439 3.620650 3.381350 3.799159 4.020035 2.531715 3.551171 3.818858 3.489052 1.398679 3.600426 4.127665 2.387327 0.000000 2.680636 2.718670 4.863856 4.400358 4.620206 5.605195 4.985526 3.879260 5.474494 4.938660 4.525006 2.443100 5.737333 6.658377 1.392928 2.775028 0.000000 4.545026 2.729522 4.122872 4.816713 4.389037 4.810336 4.441416 3.833495 4.820547 4.972180 4.682019 2.443663 4.616589 5.077078 2.781379 1.389715 2.422242 0.000000 4.238994 5.790515 4.074049 4.553486 1.345413 2.211103 1.325752 3.371396 5.464353 5.631255 2.512652 3.209252 6.262558 6.557361 3.567927 3.526462 4.186584 4.145268 0.000000 3.982900 1.761493 4.989880 5.108857 4.906182 5.612482 4.898779 4.339758 5.632073 5.422385 5.087009 2.800667 5.579666 6.268618 2.392098 2.386548 1.388256 1.388286 4.428753 0.000000 6.096416 6.828470 4.225318 5.562729 2.094282 1.320751 1.362997 4.223173 5.670023 6.355535 3.492534 4.324884 6.265075 6.057382 5.153521 4.111275 5.730739 4.794360 2.098792 5.555868 0.000000 5.858493 8.359412 2.052158 2.884934 4.840327 4.851772 6.720709 3.036213 1.093242 2.178989 3.954079 4.179976 2.159367 2.776143 5.338061 4.534129 6.492944 5.841106 6.026344 6.685249 6.039140 0.000000 3.913085 6.381882 2.936017 2.083622 5.194339 5.828297 6.864111 2.724082 2.185981 1.095150 4.175831 2.911314 2.626629 4.118571 3.442658 3.575751 4.393742 4.505105 5.906834 4.832749 6.756118 3.042054 0.000000 4.670988 8.059051 3.215483 2.054641 5.545429 6.103715 7.536311 3.180877 2.206239 1.088092 4.276958 4.070017 3.199761 4.531060 4.681194 4.906502 5.855306 6.042270 6.519923 6.430509 7.248076 2.394348 1.788029 0.000000 4.341809 7.834225 2.557512 2.644119 2.081907 2.646202 4.248233 2.148465 3.571559 3.721558 1.088217 3.473467 4.930152 5.410289 4.284345 4.331729 5.575395 5.609117 3.319026 6.115415 3.860834 3.636931 4.541389 4.222588 0.000000 2.821035 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5.275402 6.631718 4.399648 7.476053 5.485000 4.169458 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2927526 0.2167974 0.1950044 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= 568 RedAO= T EigKep= 1.99D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.65D-07 NBFU= 565 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= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93778774757 -1777.93778775 1 1.772213824395e+03 -8.290129596052e+03 2.687434888632e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.27D+02 6.56D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.02D+01 1.11D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.99D-01 5.07D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.66D-03 4.37D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 7.63D-06 2.47D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.56D-08 1.05D-05. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.62D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.48D-14 1.83D-08. 1 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 5.38D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 691 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.503 3.206 236.557 9.238 -8.791 320.142 351.697 4.479 242.028 9.016 -9.718 347.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106204.600S Wed Jul 21 23:58:26 2021 9.47401770e-01 -1.93977801e+00 4.95840817e-01 3.31503496e+02 3.20627028e+00 2.36557436e+02 9.23836718e+00 -8.79131437e+00 3.20141927e+02 -0.0020 -0.0013 0.0015 1.8568 7.3999 10.0688 22.7767 33.7689 39.3977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4768 33.7671 39.3792 61.8288 71.3476 92.4136 121.2969 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0.0095551 323.6947055|31.3541611|254.5572771|4.1413622|-22.8362352|309.9508766 -0.000008208 -0.000008254 0.000004960 0.000002428 0.000001589 0.000014283 0.000005552 0.000000575 -0.000011045 0.000002306 -0.000010143 -0.000006709 0.000008677 -0.000002545 -0.000002092 0.000003011 0.000004949 -0.000009683 0.000009603 0.000003746 0.000001818 -0.000014422 0.000003984 0.000006462 0.000001188 0.000002961 0.000001300 -0.000012407 0.000004055 -0.000013426 0.000006775 -0.000003211 -0.000005397 0.000001366 -0.000001460 0.000005958 -0.000000544 -0.000002331 -0.000002846 0.000004915 0.000002106 -0.000003111 -0.000007700 0.000005360 -0.000000687 0.000000274 0.000000639 0.000000297 0.000000133 -0.000001559 0.000008887 0.000000599 0.000003046 0.000007397 -0.000005254 0.000000917 0.000002041 -0.000008109 -0.000005614 0.000010367 0.000003193 -0.000001083 0.000005202 -0.000001263 -0.000000773 -0.000007801 -0.000003547 -0.000002835 -0.000001877 -0.000003802 -0.000002379 -0.000005004 -0.000002518 -0.000001038 -0.000003152 -0.000004418 -0.000001696 -0.000002365 -0.000000209 0.000000719 -0.000004544 -0.000000325 0.000001178 -0.000000397 0.000005773 0.000002944 -0.000003424 0.000006210 0.000002300 -0.000003096 0.000005000 0.000002083 -0.000006692 0.000003262 0.000000885 0.000002219 -0.000007101 -0.000003016 0.000008892 0.000002437 0.000000454 0.000008354 -0.000001351 -0.000001642 0.000004552 0.000008476 0.000005088 0.000000360 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF31/o #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 etaconazole_RR CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 589 A 568 A 568 910 589 85 85 2052.5829449921 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460573459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379730 0.000000 4.597020 6.701385 0.000000 3.050254 6.834398 2.253028 0.000000 4.261023 6.474488 3.008428 3.680656 0.000000 5.545473 7.110295 3.152521 4.499445 1.362931 0.000000 5.484920 6.041032 4.754556 5.665472 2.193799 2.262488 0.000000 3.218227 6.101032 1.417049 1.414737 2.489736 3.239962 4.365280 0.000000 5.088064 7.291689 1.459915 2.338842 4.419268 4.586528 6.194217 2.340444 0.000000 4.079178 7.079563 2.342114 1.438744 4.721793 5.286758 6.604138 2.267941 1.533385 0.000000 3.490078 6.789514 2.409759 2.376858 1.452572 2.465700 3.601248 1.540540 3.576095 3.575637 0.000000 2.781510 4.562131 2.431748 2.463824 2.917483 3.751627 4.121738 1.541465 3.230122 3.035588 2.551198 0.000000 5.965707 7.054595 2.464380 3.621867 5.375192 5.375845 6.807693 3.441787 1.519868 2.565455 4.796166 3.788413 0.000000 7.123939 7.650765 3.000946 4.774816 5.652034 5.276525 6.829246 4.281254 2.543011 3.926668 5.383709 4.649391 1.528222 0.000000 1.766526 4.011636 3.751341 3.055282 3.666677 4.748043 4.600097 2.598961 4.389272 3.779429 3.274103 1.400704 4.943449 5.946091 0.000000 4.048562 4.014147 2.740439 3.620650 3.381350 3.799159 4.020035 2.531715 3.551171 3.818858 3.489052 1.398679 3.600426 4.127665 2.387327 0.000000 2.680636 2.718670 4.863856 4.400358 4.620206 5.605195 4.985526 3.879260 5.474494 4.938660 4.525006 2.443100 5.737333 6.658377 1.392928 2.775028 0.000000 4.545026 2.729522 4.122872 4.816713 4.389037 4.810336 4.441416 3.833495 4.820547 4.972180 4.682019 2.443663 4.616589 5.077078 2.781379 1.389715 2.422242 0.000000 4.238994 5.790515 4.074049 4.553486 1.345413 2.211103 1.325752 3.371396 5.464353 5.631255 2.512652 3.209252 6.262558 6.557361 3.567927 3.526462 4.186584 4.145268 0.000000 3.982900 1.761493 4.989880 5.108857 4.906182 5.612482 4.898779 4.339758 5.632073 5.422385 5.087009 2.800667 5.579666 6.268618 2.392098 2.386548 1.388256 1.388286 4.428753 0.000000 6.096416 6.828470 4.225318 5.562729 2.094282 1.320751 1.362997 4.223173 5.670023 6.355535 3.492534 4.324884 6.265075 6.057382 5.153521 4.111275 5.730739 4.794360 2.098792 5.555868 0.000000 5.858493 8.359412 2.052158 2.884934 4.840327 4.851772 6.720709 3.036213 1.093242 2.178989 3.954079 4.179976 2.159367 2.776143 5.338061 4.534129 6.492944 5.841106 6.026344 6.685249 6.039140 0.000000 3.913085 6.381882 2.936017 2.083622 5.194339 5.828297 6.864111 2.724082 2.185981 1.095150 4.175831 2.911314 2.626629 4.118571 3.442658 3.575751 4.393742 4.505105 5.906834 4.832749 6.756118 3.042054 0.000000 4.670988 8.059051 3.215483 2.054641 5.545429 6.103715 7.536311 3.180877 2.206239 1.088092 4.276958 4.070017 3.199761 4.531060 4.681194 4.906502 5.855306 6.042270 6.519923 6.430509 7.248076 2.394348 1.788029 0.000000 4.341809 7.834225 2.557512 2.644119 2.081907 2.646202 4.248233 2.148465 3.571559 3.721558 1.088217 3.473467 4.930152 5.410289 4.284345 4.331729 5.575395 5.609117 3.319026 6.115415 3.860834 3.636931 4.541389 4.222588 0.000000 2.821035 6.809011 3.336088 2.574489 2.065121 3.307694 3.935356 2.161917 4.330975 3.967778 1.088111 2.864483 5.580564 6.328576 3.105556 4.021856 4.352278 5.053466 2.670371 5.168288 4.142274 4.743951 4.472041 4.569619 1.775216 0.000000 6.503502 7.737075 3.383127 4.099130 6.351008 6.403742 7.868920 4.243744 2.119752 2.788064 5.628090 4.623939 1.096245 2.165993 5.639141 4.547702 6.418493 5.474426 7.261918 6.328427 7.338395 2.483858 2.757144 3.093934 5.690411 6.333690 0.000000 5.511246 6.039471 2.722879 3.686537 5.318105 5.453099 6.545025 3.384213 2.139433 2.754600 4.840840 3.267801 1.094345 2.168464 4.303443 2.907058 4.904694 3.726278 6.001958 4.643146 6.186193 3.053168 2.418294 3.572870 5.206668 5.532879 1.761190 0.000000 7.856940 7.767210 4.001305 5.682870 6.560816 6.160761 7.545013 5.200325 3.488903 4.731976 6.368105 5.346828 2.172929 1.093211 6.571009 4.639565 7.112063 5.353052 7.358935 6.563630 6.809363 3.773498 4.731193 5.313708 6.464923 7.289651 2.504569 2.514914 0.000000 6.917774 7.205898 2.709814 4.786523 4.928999 4.415145 5.898855 3.989953 2.824245 4.238313 4.913220 4.274969 2.174326 1.093385 5.630331 3.594818 6.300756 4.545493 5.766953 5.826023 5.081024 3.150921 4.466217 4.997130 5.006304 5.911751 3.078944 2.521626 1.767748 0.000000 7.726924 8.686729 3.362439 5.101234 6.019439 5.536546 7.335154 4.732483 2.799192 4.252393 5.678865 5.381012 2.176419 1.094648 6.705628 5.017769 7.541672 6.068148 7.062450 7.246692 6.427440 2.585362 4.655954 4.656895 5.492349 6.656161 2.527632 3.082080 1.769476 1.769269 0.000000 4.914978 4.864518 2.324477 3.855890 3.424441 3.459392 4.111599 2.687945 3.169806 3.869024 3.620721 2.137196 3.064474 3.255425 3.367068 1.080821 3.855839 2.135261 3.820495 3.365178 3.850953 4.043229 3.801767 4.930800 4.258948 4.389496 4.111316 2.562898 3.795019 2.583237 4.126472 0.000000 2.783727 2.860429 5.839847 5.094102 5.417203 6.494142 5.690615 4.750353 6.394976 5.689632 5.277108 3.419510 6.698325 7.690673 2.153269 3.856310 1.081290 3.402857 4.863133 2.153456 6.571982 7.398019 5.100429 6.513138 6.325904 4.914645 7.305533 5.858113 8.129554 7.369225 8.567343 4.937118 0.000000 5.626699 2.879873 4.720881 5.723918 5.063945 5.241496 4.823989 4.684012 5.380706 5.741745 5.514487 3.420556 4.927563 5.120351 3.863378 2.152827 3.403889 1.082027 4.799165 2.154646 5.068596 6.361261 5.270837 6.809979 6.378192 5.987847 5.784010 4.034275 5.213859 4.530031 6.149219 2.466388 4.298896 0.000000 3.563973 5.422074 4.592821 4.589631 2.130798 3.237317 2.153175 3.605315 5.869063 5.761247 2.831148 3.219443 6.696290 7.187721 3.132337 3.760868 3.647486 4.202290 1.078328 4.137438 3.156495 6.511204 5.926338 6.621882 3.758876 2.582348 7.634137 6.333299 7.969149 6.482049 7.752274 4.314644 4.137103 4.983821 0.000000 7.150446 7.425668 4.916378 6.482250 3.134667 2.099241 2.153774 5.131516 6.308564 7.160009 4.481640 5.230731 6.760405 6.316424 6.122491 4.819191 6.614603 5.405392 3.140230 6.278444 1.078837 6.606062 7.566801 8.047770 4.729397 5.189064 7.840001 6.725744 6.986173 5.275402 6.631718 4.399648 7.476053 5.485000 4.169458 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2927526 0.2167974 0.1950044 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= 568 RedAO= T EigKep= 1.99D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.65D-07 NBFU= 565 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= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93778774743 -1777.93778775 1 1.772213824860e+03 -8.290129596656e+03 2.687434888771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1144.700S Wed Jul 21 23:59:47 2021 GINC-COPERNICIO PAULAPLA 21-Jul-2021 0 Wavefunction etaconazole_RR CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9377877 RMSD=2.879e-09 Dipole=-1.564718,1.2429068,0.9555146 Quadrupole=1.6662804,1.2515372,-2.9178176,-4.4775604,1.3138022,-7.2450097 PG=C01 [X(C14H15Cl2N3O2)] 0 0.4139056733 -0.8119338822 3.0023841646 0 3.807658007 2.576746481 0.5650114525 0 -2.1750275141 -0.1470516692 -0.737662906 0 -2.2153638843 -0.5196562657 1.4839745715 0 -0.1263083156 -2.3409650435 -0.9379898162 0 -0.4889679159 -2.3386341703 -2.251783109 0 1.7606415441 -2.4698216758 -2.0495513646 0 -1.3861561208 -0.6165384671 0.3418235782 0 -3.2067190219 0.7444143504 -0.2158843552 0 -2.975638126 0.68770651 1.2989275468 0 -1.0834203573 -2.1121768315 0.1304466812 0 -0.0944877789 0.2152055116 0.4679577225 0 -3.0967921138 2.1371633833 -0.8143536025 0 -3.2598693126 2.151031322 -2.3337867686 0 0.7584111651 0.1749738895 1.5783250057 0 0.3125479658 0.9965185738 -0.6184004202 0 1.9479802509 0.8983840114 1.6213562045 0 1.4967433734 1.7237942165 -0.6107591109 0 1.214230635 -2.4052890124 -0.843363287 0 2.3005245948 1.666058389 0.5197015102 0 0.6743171011 -2.423351927 -2.8714399899 0 -4.1640659202 0.2893774883 -0.4834773755 0 -2.3971643295 1.549508847 1.6482396389 0 -3.8941140907 0.5984221358 1.8754463105 0 -2.0152606406 -2.6208427103 -0.1086140028 0 -0.6693059103 -2.5309595297 1.0453866367 0 -3.8736465669 2.7523373129 -0.3455122696 0 -2.131846906 2.5674962007 -0.529248844 0 -3.204414196 3.1713458322 -2.7223645982 0 -2.4740614663 1.5643277955 -2.8172911457 0 -4.2256283245 1.7292587047 -2.6298812794 0 -0.320285672 1.0324888457 -1.4938447641 0 2.5844522623 0.8553501692 2.4944191433 0 1.7838950791 2.3188809845 -1.4676125115 0 1.7317943744 -2.4108255271 0.1026220853 0 0.742478319 -2.461399982 -3.9474489702 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF31/o #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 etaconazole_RR CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 589 A 568 A 568 910 589 85 85 2052.5829449921 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460573459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379730 0.000000 4.597020 6.701385 0.000000 3.050254 6.834398 2.253028 0.000000 4.261023 6.474488 3.008428 3.680656 0.000000 5.545473 7.110295 3.152521 4.499445 1.362931 0.000000 5.484920 6.041032 4.754556 5.665472 2.193799 2.262488 0.000000 3.218227 6.101032 1.417049 1.414737 2.489736 3.239962 4.365280 0.000000 5.088064 7.291689 1.459915 2.338842 4.419268 4.586528 6.194217 2.340444 0.000000 4.079178 7.079563 2.342114 1.438744 4.721793 5.286758 6.604138 2.267941 1.533385 0.000000 3.490078 6.789514 2.409759 2.376858 1.452572 2.465700 3.601248 1.540540 3.576095 3.575637 0.000000 2.781510 4.562131 2.431748 2.463824 2.917483 3.751627 4.121738 1.541465 3.230122 3.035588 2.551198 0.000000 5.965707 7.054595 2.464380 3.621867 5.375192 5.375845 6.807693 3.441787 1.519868 2.565455 4.796166 3.788413 0.000000 7.123939 7.650765 3.000946 4.774816 5.652034 5.276525 6.829246 4.281254 2.543011 3.926668 5.383709 4.649391 1.528222 0.000000 1.766526 4.011636 3.751341 3.055282 3.666677 4.748043 4.600097 2.598961 4.389272 3.779429 3.274103 1.400704 4.943449 5.946091 0.000000 4.048562 4.014147 2.740439 3.620650 3.381350 3.799159 4.020035 2.531715 3.551171 3.818858 3.489052 1.398679 3.600426 4.127665 2.387327 0.000000 2.680636 2.718670 4.863856 4.400358 4.620206 5.605195 4.985526 3.879260 5.474494 4.938660 4.525006 2.443100 5.737333 6.658377 1.392928 2.775028 0.000000 4.545026 2.729522 4.122872 4.816713 4.389037 4.810336 4.441416 3.833495 4.820547 4.972180 4.682019 2.443663 4.616589 5.077078 2.781379 1.389715 2.422242 0.000000 4.238994 5.790515 4.074049 4.553486 1.345413 2.211103 1.325752 3.371396 5.464353 5.631255 2.512652 3.209252 6.262558 6.557361 3.567927 3.526462 4.186584 4.145268 0.000000 3.982900 1.761493 4.989880 5.108857 4.906182 5.612482 4.898779 4.339758 5.632073 5.422385 5.087009 2.800667 5.579666 6.268618 2.392098 2.386548 1.388256 1.388286 4.428753 0.000000 6.096416 6.828470 4.225318 5.562729 2.094282 1.320751 1.362997 4.223173 5.670023 6.355535 3.492534 4.324884 6.265075 6.057382 5.153521 4.111275 5.730739 4.794360 2.098792 5.555868 0.000000 5.858493 8.359412 2.052158 2.884934 4.840327 4.851772 6.720709 3.036213 1.093242 2.178989 3.954079 4.179976 2.159367 2.776143 5.338061 4.534129 6.492944 5.841106 6.026344 6.685249 6.039140 0.000000 3.913085 6.381882 2.936017 2.083622 5.194339 5.828297 6.864111 2.724082 2.185981 1.095150 4.175831 2.911314 2.626629 4.118571 3.442658 3.575751 4.393742 4.505105 5.906834 4.832749 6.756118 3.042054 0.000000 4.670988 8.059051 3.215483 2.054641 5.545429 6.103715 7.536311 3.180877 2.206239 1.088092 4.276958 4.070017 3.199761 4.531060 4.681194 4.906502 5.855306 6.042270 6.519923 6.430509 7.248076 2.394348 1.788029 0.000000 4.341809 7.834225 2.557512 2.644119 2.081907 2.646202 4.248233 2.148465 3.571559 3.721558 1.088217 3.473467 4.930152 5.410289 4.284345 4.331729 5.575395 5.609117 3.319026 6.115415 3.860834 3.636931 4.541389 4.222588 0.000000 2.821035 6.809011 3.336088 2.574489 2.065121 3.307694 3.935356 2.161917 4.330975 3.967778 1.088111 2.864483 5.580564 6.328576 3.105556 4.021856 4.352278 5.053466 2.670371 5.168288 4.142274 4.743951 4.472041 4.569619 1.775216 0.000000 6.503502 7.737075 3.383127 4.099130 6.351008 6.403742 7.868920 4.243744 2.119752 2.788064 5.628090 4.623939 1.096245 2.165993 5.639141 4.547702 6.418493 5.474426 7.261918 6.328427 7.338395 2.483858 2.757144 3.093934 5.690411 6.333690 0.000000 5.511246 6.039471 2.722879 3.686537 5.318105 5.453099 6.545025 3.384213 2.139433 2.754600 4.840840 3.267801 1.094345 2.168464 4.303443 2.907058 4.904694 3.726278 6.001958 4.643146 6.186193 3.053168 2.418294 3.572870 5.206668 5.532879 1.761190 0.000000 7.856940 7.767210 4.001305 5.682870 6.560816 6.160761 7.545013 5.200325 3.488903 4.731976 6.368105 5.346828 2.172929 1.093211 6.571009 4.639565 7.112063 5.353052 7.358935 6.563630 6.809363 3.773498 4.731193 5.313708 6.464923 7.289651 2.504569 2.514914 0.000000 6.917774 7.205898 2.709814 4.786523 4.928999 4.415145 5.898855 3.989953 2.824245 4.238313 4.913220 4.274969 2.174326 1.093385 5.630331 3.594818 6.300756 4.545493 5.766953 5.826023 5.081024 3.150921 4.466217 4.997130 5.006304 5.911751 3.078944 2.521626 1.767748 0.000000 7.726924 8.686729 3.362439 5.101234 6.019439 5.536546 7.335154 4.732483 2.799192 4.252393 5.678865 5.381012 2.176419 1.094648 6.705628 5.017769 7.541672 6.068148 7.062450 7.246692 6.427440 2.585362 4.655954 4.656895 5.492349 6.656161 2.527632 3.082080 1.769476 1.769269 0.000000 4.914978 4.864518 2.324477 3.855890 3.424441 3.459392 4.111599 2.687945 3.169806 3.869024 3.620721 2.137196 3.064474 3.255425 3.367068 1.080821 3.855839 2.135261 3.820495 3.365178 3.850953 4.043229 3.801767 4.930800 4.258948 4.389496 4.111316 2.562898 3.795019 2.583237 4.126472 0.000000 2.783727 2.860429 5.839847 5.094102 5.417203 6.494142 5.690615 4.750353 6.394976 5.689632 5.277108 3.419510 6.698325 7.690673 2.153269 3.856310 1.081290 3.402857 4.863133 2.153456 6.571982 7.398019 5.100429 6.513138 6.325904 4.914645 7.305533 5.858113 8.129554 7.369225 8.567343 4.937118 0.000000 5.626699 2.879873 4.720881 5.723918 5.063945 5.241496 4.823989 4.684012 5.380706 5.741745 5.514487 3.420556 4.927563 5.120351 3.863378 2.152827 3.403889 1.082027 4.799165 2.154646 5.068596 6.361261 5.270837 6.809979 6.378192 5.987847 5.784010 4.034275 5.213859 4.530031 6.149219 2.466388 4.298896 0.000000 3.563973 5.422074 4.592821 4.589631 2.130798 3.237317 2.153175 3.605315 5.869063 5.761247 2.831148 3.219443 6.696290 7.187721 3.132337 3.760868 3.647486 4.202290 1.078328 4.137438 3.156495 6.511204 5.926338 6.621882 3.758876 2.582348 7.634137 6.333299 7.969149 6.482049 7.752274 4.314644 4.137103 4.983821 0.000000 7.150446 7.425668 4.916378 6.482250 3.134667 2.099241 2.153774 5.131516 6.308564 7.160009 4.481640 5.230731 6.760405 6.316424 6.122491 4.819191 6.614603 5.405392 3.140230 6.278444 1.078837 6.606062 7.566801 8.047770 4.729397 5.189064 7.840001 6.725744 6.986173 5.275402 6.631718 4.399648 7.476053 5.485000 4.169458 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2927526 0.2167974 0.1950044 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= 568 RedAO= T EigKep= 1.99D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.65D-07 NBFU= 565 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= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93778774744 -1777.93778775 1 1.772213824860e+03 -8.290129596656e+03 2.687434888771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0147 247.24 0.0011 0.000 83 86 0.14507 84 86 -0.42161 85 86 0.10060 85 87 0.53141 -1777.75350057 2 Singlet-A 5.5071 225.14 0.0874 0.000 83 86 0.12950 84 86 0.15299 84 87 0.32829 85 86 0.58426 3 Singlet-A 5.5619 222.92 0.0141 0.000 81 86 0.12621 83 86 0.58701 84 86 0.29264 85 86 -0.14936 85 87 0.11091 4 Singlet-A 5.6739 218.52 0.0237 0.000 81 87 0.10741 83 87 0.57733 84 87 0.34654 85 86 -0.14820 5 Singlet-A 5.7845 214.34 0.0016 0.000 85 88 -0.17281 85 89 0.66898 6 Singlet-A 5.8628 211.47 0.0039 0.000 81 86 0.35410 82 86 0.60490 7 Singlet-A 5.9575 208.11 0.0074 0.000 81 86 0.56695 82 86 -0.34007 83 86 -0.17059 8 Singlet-A 5.9987 206.68 0.1980 0.000 81 87 -0.10730 83 86 -0.15030 84 86 0.22899 84 89 0.21272 85 87 0.23754 85 88 0.47791 85 89 0.16593 9 Singlet-A 6.0119 206.23 0.0006 0.000 81 87 0.19574 82 87 0.66676 10 Singlet-A 6.0225 205.87 0.0055 0.000 83 89 -0.21650 84 88 -0.12965 84 89 0.57347 85 88 -0.26122 PT47598S Thu Jul 22 00:49:52 2021 GINC-COPERNICIO PAULAPLA 22-Jul-2021 0 Electronic spectrum etaconazole_RR CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9377877 RMSD=2.918e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.4139056733 -0.8119338822 3.0023841646 0 3.807658007 2.576746481 0.5650114525 0 -2.1750275141 -0.1470516692 -0.737662906 0 -2.2153638843 -0.5196562657 1.4839745715 0 -0.1263083156 -2.3409650435 -0.9379898162 0 -0.4889679159 -2.3386341703 -2.251783109 0 1.7606415441 -2.4698216758 -2.0495513646 0 -1.3861561208 -0.6165384671 0.3418235782 0 -3.2067190219 0.7444143504 -0.2158843552 0 -2.975638126 0.68770651 1.2989275468 0 -1.0834203573 -2.1121768315 0.1304466812 0 -0.0944877789 0.2152055116 0.4679577225 0 -3.0967921138 2.1371633833 -0.8143536025 0 -3.2598693126 2.151031322 -2.3337867686 0 0.7584111651 0.1749738895 1.5783250057 0 0.3125479658 0.9965185738 -0.6184004202 0 1.9479802509 0.8983840114 1.6213562045 0 1.4967433734 1.7237942165 -0.6107591109 0 1.214230635 -2.4052890124 -0.843363287 0 2.3005245948 1.666058389 0.5197015102 0 0.6743171011 -2.423351927 -2.8714399899 0 -4.1640659202 0.2893774883 -0.4834773755 0 -2.3971643295 1.549508847 1.6482396389 0 -3.8941140907 0.5984221358 1.8754463105 0 -2.0152606406 -2.6208427103 -0.1086140028 0 -0.6693059103 -2.5309595297 1.0453866367 0 -3.8736465669 2.7523373129 -0.3455122696 0 -2.131846906 2.5674962007 -0.529248844 0 -3.204414196 3.1713458322 -2.7223645982 0 -2.4740614663 1.5643277955 -2.8172911457 0 -4.2256283245 1.7292587047 -2.6298812794 0 -0.320285672 1.0324888457 -1.4938447641 0 2.5844522623 0.8553501692 2.4944191433 0 1.7838950791 2.3188809845 -1.4676125115 0 1.7317943744 -2.4108255271 0.1026220853 0 0.742478319 -2.461399982 -3.9474489702 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF31/o #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 etaconazole_RR CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 1096 A 970 A 970 1417 1096 85 85 2052.5829449921 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460573459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379730 0.000000 4.597020 6.701385 0.000000 3.050254 6.834398 2.253028 0.000000 4.261023 6.474488 3.008428 3.680656 0.000000 5.545473 7.110295 3.152521 4.499445 1.362931 0.000000 5.484920 6.041032 4.754556 5.665472 2.193799 2.262488 0.000000 3.218227 6.101032 1.417049 1.414737 2.489736 3.239962 4.365280 0.000000 5.088064 7.291689 1.459915 2.338842 4.419268 4.586528 6.194217 2.340444 0.000000 4.079178 7.079563 2.342114 1.438744 4.721793 5.286758 6.604138 2.267941 1.533385 0.000000 3.490078 6.789514 2.409759 2.376858 1.452572 2.465700 3.601248 1.540540 3.576095 3.575637 0.000000 2.781510 4.562131 2.431748 2.463824 2.917483 3.751627 4.121738 1.541465 3.230122 3.035588 2.551198 0.000000 5.965707 7.054595 2.464380 3.621867 5.375192 5.375845 6.807693 3.441787 1.519868 2.565455 4.796166 3.788413 0.000000 7.123939 7.650765 3.000946 4.774816 5.652034 5.276525 6.829246 4.281254 2.543011 3.926668 5.383709 4.649391 1.528222 0.000000 1.766526 4.011636 3.751341 3.055282 3.666677 4.748043 4.600097 2.598961 4.389272 3.779429 3.274103 1.400704 4.943449 5.946091 0.000000 4.048562 4.014147 2.740439 3.620650 3.381350 3.799159 4.020035 2.531715 3.551171 3.818858 3.489052 1.398679 3.600426 4.127665 2.387327 0.000000 2.680636 2.718670 4.863856 4.400358 4.620206 5.605195 4.985526 3.879260 5.474494 4.938660 4.525006 2.443100 5.737333 6.658377 1.392928 2.775028 0.000000 4.545026 2.729522 4.122872 4.816713 4.389037 4.810336 4.441416 3.833495 4.820547 4.972180 4.682019 2.443663 4.616589 5.077078 2.781379 1.389715 2.422242 0.000000 4.238994 5.790515 4.074049 4.553486 1.345413 2.211103 1.325752 3.371396 5.464353 5.631255 2.512652 3.209252 6.262558 6.557361 3.567927 3.526462 4.186584 4.145268 0.000000 3.982900 1.761493 4.989880 5.108857 4.906182 5.612482 4.898779 4.339758 5.632073 5.422385 5.087009 2.800667 5.579666 6.268618 2.392098 2.386548 1.388256 1.388286 4.428753 0.000000 6.096416 6.828470 4.225318 5.562729 2.094282 1.320751 1.362997 4.223173 5.670023 6.355535 3.492534 4.324884 6.265075 6.057382 5.153521 4.111275 5.730739 4.794360 2.098792 5.555868 0.000000 5.858493 8.359412 2.052158 2.884934 4.840327 4.851772 6.720709 3.036213 1.093242 2.178989 3.954079 4.179976 2.159367 2.776143 5.338061 4.534129 6.492944 5.841106 6.026344 6.685249 6.039140 0.000000 3.913085 6.381882 2.936017 2.083622 5.194339 5.828297 6.864111 2.724082 2.185981 1.095150 4.175831 2.911314 2.626629 4.118571 3.442658 3.575751 4.393742 4.505105 5.906834 4.832749 6.756118 3.042054 0.000000 4.670988 8.059051 3.215483 2.054641 5.545429 6.103715 7.536311 3.180877 2.206239 1.088092 4.276958 4.070017 3.199761 4.531060 4.681194 4.906502 5.855306 6.042270 6.519923 6.430509 7.248076 2.394348 1.788029 0.000000 4.341809 7.834225 2.557512 2.644119 2.081907 2.646202 4.248233 2.148465 3.571559 3.721558 1.088217 3.473467 4.930152 5.410289 4.284345 4.331729 5.575395 5.609117 3.319026 6.115415 3.860834 3.636931 4.541389 4.222588 0.000000 2.821035 6.809011 3.336088 2.574489 2.065121 3.307694 3.935356 2.161917 4.330975 3.967778 1.088111 2.864483 5.580564 6.328576 3.105556 4.021856 4.352278 5.053466 2.670371 5.168288 4.142274 4.743951 4.472041 4.569619 1.775216 0.000000 6.503502 7.737075 3.383127 4.099130 6.351008 6.403742 7.868920 4.243744 2.119752 2.788064 5.628090 4.623939 1.096245 2.165993 5.639141 4.547702 6.418493 5.474426 7.261918 6.328427 7.338395 2.483858 2.757144 3.093934 5.690411 6.333690 0.000000 5.511246 6.039471 2.722879 3.686537 5.318105 5.453099 6.545025 3.384213 2.139433 2.754600 4.840840 3.267801 1.094345 2.168464 4.303443 2.907058 4.904694 3.726278 6.001958 4.643146 6.186193 3.053168 2.418294 3.572870 5.206668 5.532879 1.761190 0.000000 7.856940 7.767210 4.001305 5.682870 6.560816 6.160761 7.545013 5.200325 3.488903 4.731976 6.368105 5.346828 2.172929 1.093211 6.571009 4.639565 7.112063 5.353052 7.358935 6.563630 6.809363 3.773498 4.731193 5.313708 6.464923 7.289651 2.504569 2.514914 0.000000 6.917774 7.205898 2.709814 4.786523 4.928999 4.415145 5.898855 3.989953 2.824245 4.238313 4.913220 4.274969 2.174326 1.093385 5.630331 3.594818 6.300756 4.545493 5.766953 5.826023 5.081024 3.150921 4.466217 4.997130 5.006304 5.911751 3.078944 2.521626 1.767748 0.000000 7.726924 8.686729 3.362439 5.101234 6.019439 5.536546 7.335154 4.732483 2.799192 4.252393 5.678865 5.381012 2.176419 1.094648 6.705628 5.017769 7.541672 6.068148 7.062450 7.246692 6.427440 2.585362 4.655954 4.656895 5.492349 6.656161 2.527632 3.082080 1.769476 1.769269 0.000000 4.914978 4.864518 2.324477 3.855890 3.424441 3.459392 4.111599 2.687945 3.169806 3.869024 3.620721 2.137196 3.064474 3.255425 3.367068 1.080821 3.855839 2.135261 3.820495 3.365178 3.850953 4.043229 3.801767 4.930800 4.258948 4.389496 4.111316 2.562898 3.795019 2.583237 4.126472 0.000000 2.783727 2.860429 5.839847 5.094102 5.417203 6.494142 5.690615 4.750353 6.394976 5.689632 5.277108 3.419510 6.698325 7.690673 2.153269 3.856310 1.081290 3.402857 4.863133 2.153456 6.571982 7.398019 5.100429 6.513138 6.325904 4.914645 7.305533 5.858113 8.129554 7.369225 8.567343 4.937118 0.000000 5.626699 2.879873 4.720881 5.723918 5.063945 5.241496 4.823989 4.684012 5.380706 5.741745 5.514487 3.420556 4.927563 5.120351 3.863378 2.152827 3.403889 1.082027 4.799165 2.154646 5.068596 6.361261 5.270837 6.809979 6.378192 5.987847 5.784010 4.034275 5.213859 4.530031 6.149219 2.466388 4.298896 0.000000 3.563973 5.422074 4.592821 4.589631 2.130798 3.237317 2.153175 3.605315 5.869063 5.761247 2.831148 3.219443 6.696290 7.187721 3.132337 3.760868 3.647486 4.202290 1.078328 4.137438 3.156495 6.511204 5.926338 6.621882 3.758876 2.582348 7.634137 6.333299 7.969149 6.482049 7.752274 4.314644 4.137103 4.983821 0.000000 7.150446 7.425668 4.916378 6.482250 3.134667 2.099241 2.153774 5.131516 6.308564 7.160009 4.481640 5.230731 6.760405 6.316424 6.122491 4.819191 6.614603 5.405392 3.140230 6.278444 1.078837 6.606062 7.566801 8.047770 4.729397 5.189064 7.840001 6.725744 6.986173 5.275402 6.631718 4.399648 7.476053 5.485000 4.169458 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2927526 0.2167974 0.1950044 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= 970 RedAO= T EigKep= 1.15D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.93D-07 NBFU= 966 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= 1087 1086 1086 1087 1087 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94186296273 -1778.00556580892 -0.063702846183 -1778.00549724987 0.000068559047 -1778.00601912974 -0.000521879876 -1778.00605385559 -0.000034725849 -1778.00605774247 -0.000003886875 -1778.00605821387 -0.000000471399 -1778.00605824918 -0.000000035314 -1778.00605825418 -0.000000004996 -1778.00605825460 -0.000000000418 -1778.00605825464 -0.000000000043 -1778.00605825470 -0.000000000066 -1778.00605825443 0.000000000274 -1778.00605825 13 1.771907973978e+03 -8.290254825048e+03 2.687797697539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT50901S Thu Jul 22 01:43:17 2021 GINC-COPERNICIO PAULAPLA 22-Jul-2021 0 Single Point etaconazole_RR CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0060583 RMSD=1.834e-09 Dipole=-1.5589742,1.1975879,0.9432062 Quadrupole=1.5197227,1.3196658,-2.8393885,-4.3796144,1.2599997,-7.1157936 PG=C01 [X(C14H15Cl2N3O2)] 0 0.4139056733 -0.8119338822 3.0023841646 0 3.807658007 2.576746481 0.5650114525 0 -2.1750275141 -0.1470516692 -0.737662906 0 -2.2153638843 -0.5196562657 1.4839745715 0 -0.1263083156 -2.3409650435 -0.9379898162 0 -0.4889679159 -2.3386341703 -2.251783109 0 1.7606415441 -2.4698216758 -2.0495513646 0 -1.3861561208 -0.6165384671 0.3418235782 0 -3.2067190219 0.7444143504 -0.2158843552 0 -2.975638126 0.68770651 1.2989275468 0 -1.0834203573 -2.1121768315 0.1304466812 0 -0.0944877789 0.2152055116 0.4679577225 0 -3.0967921138 2.1371633833 -0.8143536025 0 -3.2598693126 2.151031322 -2.3337867686 0 0.7584111651 0.1749738895 1.5783250057 0 0.3125479658 0.9965185738 -0.6184004202 0 1.9479802509 0.8983840114 1.6213562045 0 1.4967433734 1.7237942165 -0.6107591109 0 1.214230635 -2.4052890124 -0.843363287 0 2.3005245948 1.666058389 0.5197015102 0 0.6743171011 -2.423351927 -2.8714399899 0 -4.1640659202 0.2893774883 -0.4834773755 0 -2.3971643295 1.549508847 1.6482396389 0 -3.8941140907 0.5984221358 1.8754463105 0 -2.0152606406 -2.6208427103 -0.1086140028 0 -0.6693059103 -2.5309595297 1.0453866367 0 -3.8736465669 2.7523373129 -0.3455122696 0 -2.131846906 2.5674962007 -0.529248844 0 -3.204414196 3.1713458322 -2.7223645982 0 -2.4740614663 1.5643277955 -2.8172911457 0 -4.2256283245 1.7292587047 -2.6298812794 0 -0.320285672 1.0324888457 -1.4938447641 0 2.5844522623 0.8553501692 2.4944191433 0 1.7838950791 2.3188809845 -1.4676125115 0 1.7317943744 -2.4108255271 0.1026220853 0 0.742478319 -2.461399982 -3.9474489702