Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF9 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3305,-1.7493,2.3438;5.5191,.4288,-.1909;-1.7616,1.661,1.2996;-2.6086,-.8449,-.056;-3.5469,-.444,.8122;-4.3203,-2.1216,-.4425;-1.8977,2.0675,-1.1309;-1.272,1.2609,.04;-1.5687,3.5437,-.884;-3.4168,1.9298,-1.2518;-1.2534,1.6427,-2.4491;-1.3222,-.2496,-.0736;-.2753,-1.0746,-.0863;1.1401,-.6749,-.1267;-3.09,-1.8504,-.7997;1.9806,-.964,.9483;1.7099,-.0547,-1.2348;-4.5531,-1.236,.5454;3.3242,-.6309,.944;3.0499,.2933,-1.2684;3.8446,.003,-.1726;-.209,1.5198,.0441;-1.903,4.1536,-1.7254;-2.0557,3.9278,.0125;-.4935,3.7043,-.7735;-3.782,2.6381,-1.9984;-3.9355,2.1603,-.3206;-3.7343,.9419,-1.5863;-1.4125,.586,-2.6751;-.1785,1.8311,-2.4503;-1.6758,2.2142,-3.2775;-.4599,-2.1429,-.0228;-2.6318,1.2582,1.4355;-2.5221,-2.3266,-1.5832;1.0958,.1442,-2.1013;-5.4855,-1.1726,1.0835;3.9497,-.8587,1.7958;3.4631,.7775,-2.1422; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508844/Gau-73444.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508844/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF9/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 diniconazole_E CONF9 octanol 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7282 1.7278 1.4094 0.9685 1.3397 1.4176 1.3401 1.308 1.3095 1.347 1.5534 1.5324 1.5301 1.5275 1.5156 1.0941 1.0916 1.0901 1.0927 1.092 1.0905 1.0902 1.0922 1.0913 1.0915 1.3329 1.4713 1.086 1.3949 1.3918 1.0785 1.3842 1.3849 1.0805 1.0784 1.3854 1.0811 1.3844 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.6257 121.1962 109.4238 129.3583 103.0276 103.0783 106.9953 114.3711 109.6445 108.2151 108.4454 108.9999 112.7277 109.7829 105.4848 116.5948 105.739 105.5592 110.3835 112.0843 111.6581 107.4714 107.289 107.7337 109.1241 112.6917 113.2605 106.7097 106.2978 108.3628 112.7199 111.6195 110.2514 108.0721 107.0434 106.8565 116.5902 116.9302 126.2708 125.9909 118.3496 115.6143 120.1493 122.4614 117.3362 109.9667 123.0473 126.9738 119.3259 118.4893 122.1818 121.8319 119.2016 118.9556 114.5036 121.8537 123.6427 118.5065 120.5593 120.9339 118.915 120.1324 120.9512 119.0386 119.7476 121.2133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 79.2169 -52.5784 -165.8719 -178.4008 0.0564 -43.4321 131.652 138.4498 -46.4661 -0.0351 178.7747 178.2581 -2.9322 -0.0611 179.8437 -0.0022 -178.7534 0.0412 -179.8617 58.8833 -172.7947 -55.8745 -60.9378 67.3841 -175.6956 176.2961 -55.382 61.5383 174.6976 -65.54 55.444 -61.6033 58.1591 179.1431 56.4999 176.2623 -62.7537 171.7179 53.3689 -70.095 52.5815 -65.7675 170.7686 -65.1672 176.4838 53.02 61.2713 -60.5793 -179.1794 177.7729 55.9223 -62.6777 -64.6239 173.5255 54.9255 64.7772 -109.7851 -64.9581 120.4795 178.0227 3.4603 178.9738 -3.5859 -6.4802 170.9601 115.3014 -67.4203 -62.2004 115.0779 -1.9265 178.7145 -179.3415 1.2995 -178.7631 0.0217 -1.4124 177.3724 -179.7707 0.0249 -0.4065 179.389 0.6357 -179.7765 -178.1519 1.4358 179.8391 -0.4303 0.0443 179.775 -179.9519 0.3194 0.4639 -179.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1963.5285460658 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 580 RedAO= T EigKep= 1.14D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.24D-07 NBFU= 577 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00335 0.00409 0.00454 0.00647 0.00882 0.01521 0.01710 0.01879 0.01934 0.02187 0.02234 0.02243 0.02270 0.02286 0.02290 0.02292 0.02293 0.02563 0.02622 0.02654 0.02939 0.03041 0.03209 0.04797 0.04852 0.05259 0.05293 0.05422 0.05458 0.05598 0.05670 0.05697 0.06218 0.07213 0.07518 0.08836 0.15181 0.15526 0.15726 0.15895 0.15980 0.15983 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16057 0.16066 0.16109 0.16304 0.16386 0.18974 0.19934 0.22371 0.23104 0.23450 0.24286 0.24601 0.24730 0.24991 0.25045 0.26818 0.28036 0.28440 0.29247 0.29437 0.29700 0.30266 0.31404 0.32691 0.33990 0.34360 0.34507 0.34565 0.34600 0.34630 0.34659 0.34724 0.34813 0.34953 0.34965 0.35288 0.35837 0.35864 0.35884 0.36185 0.36265 0.40568 0.41319 0.43375 0.43564 0.43998 0.46910 0.47463 0.48001 0.48072 0.49437 0.50580 0.52687 0.54065 0.55802 0.60791 0.61584 0.64689 -2.91319965e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33012 3.32916 2.71861 1.83668 2.57985 2.70610 2.55012 2.49492 2.50139 2.57181 2.95478 2.91181 2.90790 2.90412 2.87243 2.06167 2.06775 2.06407 2.06939 2.06790 2.06400 2.06308 2.06734 2.06559 2.06756 2.52743 2.79028 2.05368 2.64937 2.64547 2.03782 2.62701 2.62826 2.04300 2.03962 2.62738 2.04403 2.62618 2.04543 1.88684 2.12043 1.90574 2.25699 1.79752 1.80304 1.86558 1.98027 1.91310 1.89518 1.89931 1.90852 1.95466 1.90431 1.83048 2.04612 1.85898 1.85332 1.92147 1.94271 1.94130 1.88682 1.88353 1.88603 1.90484 1.95114 1.96310 1.87677 1.87159 1.89281 1.95504 1.94194 1.91592 1.89325 1.87876 1.87615 2.02914 2.03887 2.21172 2.20393 2.05831 2.02025 2.10852 2.12910 2.04476 1.92180 2.14045 2.22077 2.08768 2.05863 2.13676 2.12754 2.07286 2.08263 1.99667 2.12697 2.15954 2.06223 2.10774 2.11320 2.07193 2.10443 2.10680 2.07409 2.08612 2.12297 1.43578 -0.85884 -2.83824 3.13746 0.00228 -0.81546 2.24294 2.31831 -0.90648 -0.00244 3.12071 -3.13697 -0.01382 -0.00144 3.13838 0.00146 -3.12063 0.00004 -3.13975 1.03945 -3.02323 -0.95224 -1.04906 1.17145 -3.04075 3.09516 -0.96752 1.10347 3.07942 -1.11179 0.99248 -1.06126 1.03071 3.13499 1.01468 3.10665 -1.07226 2.99798 0.92410 -1.21034 0.92644 -1.14745 3.00129 -1.14370 3.06560 0.93115 1.05195 -1.07056 3.13806 3.08651 0.96399 -1.11057 -1.12911 3.03156 0.95700 1.13861 -1.91034 -1.10614 2.12811 3.10303 0.05409 3.10556 -0.07775 -0.12913 2.97074 2.04809 -1.13796 -1.05258 2.04456 -0.03775 3.12006 -3.13697 0.02085 -3.11654 0.00543 -0.01786 3.10411 -3.13619 0.00004 -0.01056 3.12567 0.00488 3.14000 -3.11698 0.01815 -3.14055 -0.00349 0.00643 -3.13969 -3.13991 0.00624 0.00816 -3.12887 -0.00001 -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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 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0.00009 -0.00007 -0.00004 0.00007 -0.00002 -0.00005 -0.00001 0.00006 0.00008 -0.00007 -0.00000 0.00004 -0.00004 -0.00000 0.00006 0.00002 -0.00008 0.00107 0.00122 0.00123 -0.00107 -0.00001 0.00114 0.00180 -0.00016 0.00050 -0.00034 0.00029 0.00083 0.00146 0.00035 -0.00017 0.00052 -0.00015 -0.00056 -0.00002 0.00025 0.00046 0.00007 0.00021 0.00041 0.00003 0.00025 0.00045 0.00007 -0.00060 -0.00061 -0.00058 -0.00063 -0.00064 -0.00061 -0.00078 -0.00079 -0.00076 0.00035 0.00026 0.00030 0.00032 0.00023 0.00027 0.00047 0.00037 0.00041 0.00009 -0.00006 -0.00002 0.00017 0.00002 0.00006 0.00012 -0.00003 0.00000 -0.00102 -0.00178 -0.00104 -0.00180 -0.00082 -0.00158 0.00034 0.00021 0.00111 0.00097 -0.00336 -0.00337 -0.00323 -0.00324 0.00022 0.00011 0.00024 0.00013 -0.00008 0.00028 -0.00009 0.00027 -0.00018 -0.00016 -0.00007 -0.00005 0.00000 0.00014 -0.00036 -0.00022 -0.00003 -0.00003 -0.00005 -0.00004 0.00006 0.00006 -0.00008 -0.00008 0.00013 0.00007 0.00008 -0.00010 0.00002 0.00005 -0.00008 0.00001 -0.00001 0.00000 -0.00008 -0.00001 -0.00001 -0.00002 -0.00006 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00026 0.00000 0.00009 -0.00002 0.00001 -0.00009 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00006 -0.00001 0.00003 0.00006 0.00005 -0.00010 -0.00009 -0.00005 -0.00004 0.00007 -0.00014 -0.00005 0.00008 0.00009 0.00002 -0.00039 -0.00013 0.00032 -0.00007 0.00023 -0.00002 -0.00007 -0.00002 0.00006 0.00004 0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00005 0.00005 -0.00007 -0.00006 0.00010 -0.00001 0.00005 -0.00001 -0.00011 -0.00017 0.00022 0.00030 -0.00023 -0.00007 -0.00011 0.00019 -0.00007 0.00002 -0.00010 0.00006 0.00000 -0.00008 0.00007 0.00004 -0.00006 0.00001 0.00007 -0.00000 -0.00007 -0.00007 0.00007 0.00000 -0.00004 0.00004 0.00000 -0.00006 -0.00002 0.00007 -0.00123 -0.00135 -0.00137 0.00086 -0.00031 -0.00092 -0.00167 0.00052 -0.00023 0.00064 -0.00017 -0.00065 -0.00147 -0.00011 0.00026 -0.00066 0.00020 0.00049 0.00011 -0.00018 -0.00043 0.00001 -0.00012 -0.00037 0.00006 -0.00018 -0.00043 0.00001 0.00048 0.00049 0.00046 0.00051 0.00052 0.00049 0.00063 0.00064 0.00061 -0.00038 -0.00030 -0.00035 -0.00034 -0.00025 -0.00030 -0.00046 -0.00037 -0.00042 -0.00019 -0.00008 -0.00010 -0.00027 -0.00017 -0.00018 -0.00024 -0.00014 -0.00015 0.00089 0.00175 0.00095 0.00181 0.00067 0.00154 -0.00025 -0.00017 -0.00111 -0.00104 0.00333 0.00335 0.00326 0.00328 -0.00023 -0.00006 -0.00026 -0.00008 0.00006 -0.00030 0.00008 -0.00029 0.00019 0.00019 0.00002 0.00002 -0.00002 -0.00015 0.00035 0.00022 0.00006 0.00004 0.00007 0.00005 -0.00006 -0.00004 0.00006 0.00009 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00016 -0.00013 -0.00014 -0.00021 -0.00032 0.00022 0.00013 0.00036 0.00027 0.00031 0.00011 0.00018 -0.00001 0.00024 0.00009 -0.00015 0.00006 -0.00007 0.00009 0.00008 0.00003 0.00008 0.00009 0.00004 0.00009 0.00007 0.00002 0.00008 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00015 -0.00015 -0.00015 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00010 -0.00014 -0.00012 -0.00010 -0.00014 -0.00012 -0.00012 -0.00017 -0.00015 -0.00013 -0.00003 -0.00009 0.00001 -0.00014 -0.00004 0.00010 0.00003 -0.00001 -0.00007 -0.00003 -0.00002 0.00003 0.00004 -0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 3.33010 3.32915 2.71861 1.83669 2.57984 2.70607 2.55012 2.49491 2.50139 2.57181 2.95477 2.91181 2.90790 2.90413 2.87244 2.06167 2.06775 2.06407 2.06939 2.06790 2.06400 2.06308 2.06734 2.06559 2.06756 2.52745 2.79029 2.05368 2.64936 2.64548 2.03782 2.62701 2.62826 2.04299 2.03962 2.62738 2.04403 2.62618 2.04543 1.88683 2.12042 1.90575 2.25700 1.79751 1.80303 1.86557 1.98028 1.91313 1.89517 1.89929 1.90850 1.95465 1.90428 1.83048 2.04613 1.85900 1.85334 1.92147 1.94273 1.94131 1.88681 1.88352 1.88601 1.90483 1.95116 1.96310 1.87677 1.87158 1.89280 1.95505 1.94197 1.91590 1.89326 1.87874 1.87613 2.02912 2.03885 2.21174 2.20392 2.05832 2.02025 2.10853 2.12909 2.04476 1.92180 2.14047 2.22075 2.08767 2.05864 2.13676 2.12754 2.07287 2.08262 1.99669 2.12696 2.15954 2.06224 2.10773 2.11320 2.07194 2.10443 2.10680 2.07409 2.08612 2.12296 1.43562 -0.85898 -2.83838 3.13726 0.00196 -0.81524 2.24307 2.31867 -0.90621 -0.00214 3.12082 -3.13679 -0.01383 -0.00120 3.13847 0.00131 -3.12057 -0.00003 -3.13966 1.03953 -3.02320 -0.95216 -1.04897 1.17149 -3.04065 3.09524 -0.96749 1.10355 3.07930 -1.11191 0.99236 -1.06138 1.03059 3.13486 1.01453 3.10650 -1.07241 2.99795 0.92406 -1.21039 0.92642 -1.14748 3.00126 -1.14369 3.06560 0.93115 1.05186 -1.07071 3.13794 3.08641 0.96385 -1.11069 -1.12923 3.03139 0.95686 1.13847 -1.91037 -1.10623 2.12812 3.10289 0.05405 3.10566 -0.07772 -0.12914 2.97067 2.04806 -1.13799 -1.05254 2.04460 -0.03776 3.12011 -3.13698 0.02089 -3.11656 0.00540 -0.01787 3.10408 -3.13617 0.00007 -0.01060 3.12563 0.00486 3.14000 -3.11699 0.01815 -3.14051 -0.00348 0.00645 -3.13969 -3.13992 0.00626 0.00814 -3.12887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000983 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.456018e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7622 1.7617 1.4386 0.9719 1.3652 1.432 1.3495 1.3203 1.3237 1.3609 1.5636 1.5409 1.5388 1.5368 1.52 1.091 1.0942 1.0923 1.0951 1.0943 1.0922 1.0917 1.094 1.0931 1.0941 1.3375 1.4766 1.0868 1.402 1.3999 1.0784 1.3902 1.3908 1.0811 1.0793 1.3903 1.0817 1.3897 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.1078 121.4918 109.1911 129.3158 102.9901 103.3068 106.8901 113.4611 109.6124 108.5858 108.8222 109.3499 111.9938 109.1088 104.879 117.234 106.5117 106.1875 110.0919 111.3093 111.2286 108.1067 107.9181 108.0613 109.1392 111.7919 112.4772 107.5309 107.2342 108.4499 112.0153 111.265 109.774 108.4752 107.6449 107.4956 116.2612 116.8184 126.7223 126.276 117.9326 115.752 120.8092 121.9885 117.1559 110.1109 122.6385 127.2409 119.6152 117.951 122.4276 121.899 118.766 119.3256 114.4009 121.8663 123.7327 118.1571 120.7646 121.0776 118.713 120.5751 120.7108 118.8367 119.5258 121.637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 82.2642 -49.2081 -162.619 179.7634 0.1308 -46.7224 128.5112 132.8291 -51.9373 -0.1399 178.8033 -179.735 -0.7918 -0.0826 179.816 0.0835 -178.7987 0.002 -179.8944 59.5559 -173.2185 -54.5595 -60.1066 67.1191 -174.2219 177.3397 -55.4346 63.2244 176.438 -63.7011 56.8651 -60.8057 59.0552 179.6214 58.137 177.9979 -61.4359 171.7718 52.9469 -69.3476 53.0808 -65.7441 171.9615 -65.5294 175.6457 53.3512 60.2724 -61.3388 179.7976 176.8439 55.2327 -63.6308 -64.6931 173.6958 54.8322 65.2373 -109.4543 -63.3769 121.9315 177.7907 3.0991 177.9357 -4.4548 -7.3986 170.2109 117.3469 -65.2004 -60.3082 117.1445 -2.1631 178.7663 -179.7349 1.1944 -178.5645 0.311 -1.0233 177.8521 -179.6902 0.0022 -0.6048 179.0876 0.2795 179.909 -178.5898 1.0397 -179.9402 -0.1999 0.3685 -179.8913 -179.9038 0.3577 0.4673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484180060 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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0.4248569 0.1505391 0.1270384 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.87D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 3.16525335e-01 8.69208804e-01 -1.42924021e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004762395 -0.007004348 0.013217791 0.014925285 0.003821104 -0.000258623 -0.003027020 0.006654591 0.013457127 0.009499163 0.000642685 -0.004967944 -0.003699343 0.012003969 0.013790364 -0.011425463 -0.010179445 -0.004476180 -0.000891184 0.001771323 -0.001890303 0.008950771 -0.003371118 -0.010283850 0.001356309 0.005237716 0.000730760 -0.005626137 -0.000400707 -0.000723717 0.002925084 -0.001619654 -0.005106496 0.004582266 0.001307423 -0.000499926 0.001219874 -0.002405895 -0.001481300 -0.003028154 -0.001187234 -0.001055650 0.009481479 -0.006329724 -0.012101365 0.003227308 0.003018590 -0.005421511 -0.001975627 0.001485824 -0.005142257 -0.014932223 -0.000218226 0.007397816 0.003296915 -0.001015921 0.003957779 0.000424072 0.001985587 -0.004551633 -0.007364251 -0.001848957 0.000345996 -0.001457468 -0.000055141 0.000732478 -0.000968544 0.000500764 -0.001774942 -0.000858880 -0.000524606 0.001782579 0.001848952 -0.000514077 0.000384401 0.000015210 0.001541622 -0.001336215 0.000456903 -0.000350351 0.002055864 0.000715044 -0.002322301 0.000750638 -0.000476110 -0.001454637 0.000792422 0.001160309 0.000361533 0.000785035 -0.001438183 0.001398887 -0.000885981 -0.000491439 -0.000396037 0.000478974 -0.002340388 -0.001657070 0.000568524 0.000645995 0.000548172 0.000257578 -0.000775067 -0.000000412 0.000139401 -0.000718041 0.000150339 0.000408364 0.000435685 0.000025073 0.000515928 0.001089296 0.000400659 -0.000591928 0.014932223 0.004760489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.02082672418 -1742.02085838321 -0.000031659034 -1742.02085853008 -0.000000146864 -1742.02085871964 -0.000000189561 -1742.02085872555 -0.000000005917 -1742.02085872918 -0.000000003629 -1742.02085872969 -0.000000000509 -1742.02085872955 0.000000000140 -1742.02085872970 -0.000000000151 -1742.02085872954 0.000000000162 -1742.02085872955 -0.000000000009 -1742.02085873 11 1.736275778135e+03 -7.991692051087e+03 2.566135994614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT187010.800S Tue Jul 6 12:02:16 2021 Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.327538 0.371246 -0.267761 0.242689 -0.146009 -0.228460 0.731870 -0.612753 -0.588797 -0.714767 -0.615745 -0.730286 -0.552316 0.921138 0.013806 0.159081 -0.541378 -0.040217 -0.693643 -0.675282 0.647601 0.180199 0.153098 0.160512 0.146930 0.160417 0.171709 0.154495 0.152838 0.147859 0.160990 0.201945 0.282814 0.191102 0.174673 0.175947 0.196297 0.180619 -0.00000 -101.56565 -101.56507 -19.12310 -14.41817 -14.35569 -14.32202 -10.25598 -10.25366 -10.25177 -10.23968 -10.23435 -10.23335 -10.21393 -10.20361 -10.20180 -10.19808 -10.19679 -10.18526 -10.15400 -10.15007 -10.14927 -9.48031 -9.47961 -7.24484 -7.24416 -7.23525 -7.23475 -7.23451 -7.23410 -1.09970 -1.02608 -0.92732 -0.91974 -0.88533 -0.86899 -0.84171 -0.81914 -0.80014 -0.76290 -0.74732 -0.69156 -0.68297 -0.68212 -0.66309 -0.64208 -0.63301 -0.60919 -0.58835 -0.55615 -0.53765 -0.53417 -0.50475 -0.49757 -0.48952 -0.47848 -0.46675 -0.46375 -0.45091 -0.44840 -0.44415 -0.43522 -0.43111 -0.42020 -0.41185 -0.39211 -0.39047 -0.38363 -0.37552 -0.37404 -0.37122 -0.36266 -0.36059 -0.34739 -0.33521 -0.33216 -0.32939 -0.32586 -0.32503 -0.31293 -0.30240 -0.29421 -0.28220 -0.27740 -0.27026 -0.25180 -0.05506 -0.03897 -0.02246 -0.01104 -0.00326 0.00303 0.01194 0.01374 0.02187 0.02225 0.02320 0.03250 0.03600 0.04091 0.04497 0.04658 0.04781 0.05226 0.05846 0.06032 0.06560 0.06906 0.07274 0.07552 0.07982 0.08527 0.08856 0.09109 0.09411 0.10012 0.10208 0.10522 0.11231 0.11376 0.11584 0.11916 0.12191 0.12426 0.12585 0.13030 0.13364 0.13446 0.13806 0.14573 0.14762 0.14792 0.15348 0.15712 0.15944 0.16162 0.17055 0.17383 0.17633 0.17748 0.17943 0.18336 0.18470 0.18730 0.18926 0.19519 0.19654 0.20364 0.20518 0.20727 0.20748 0.21222 0.21280 0.21550 0.21944 0.22167 0.22680 0.22729 0.22960 0.23366 0.23447 0.23909 0.23977 0.24530 0.24720 0.25016 0.25108 0.25539 0.25801 0.26372 0.26609 0.26872 0.26925 0.27250 0.27570 0.27883 0.28088 0.28668 0.29056 0.29309 0.29917 0.30086 0.30354 0.30922 0.31302 0.31455 0.31671 0.31974 0.32260 0.32712 0.33597 0.34247 0.34798 0.35323 0.35732 0.36138 0.36473 0.37118 0.37815 0.38549 0.39725 0.40409 0.40887 0.41510 0.42216 0.42468 0.42898 0.43613 0.44289 0.45022 0.45714 0.46400 0.46762 0.47368 0.47864 0.48614 0.49561 0.50164 0.50681 0.51905 0.52384 0.53311 0.53994 0.55376 0.55820 0.56487 0.56852 0.57597 0.58072 0.58818 0.59040 0.59467 0.59847 0.60084 0.60436 0.61519 0.61895 0.62425 0.62958 0.63067 0.65059 0.65651 0.65842 0.66089 0.66482 0.66615 0.67826 0.68669 0.69060 0.69360 0.69675 0.70303 0.70831 0.71490 0.71844 0.72661 0.73130 0.73310 0.73954 0.74564 0.74979 0.75575 0.75838 0.76674 0.78305 0.78725 0.79140 0.79804 0.80344 0.81013 0.82139 0.83324 0.83667 0.84251 0.84957 0.85121 0.85772 0.86191 0.86502 0.87797 0.88159 0.88606 0.89071 0.90071 0.90555 0.91178 0.91367 0.91858 0.92575 0.93070 0.93629 0.93814 0.95237 0.95934 0.96352 0.97108 0.97419 0.97930 0.98839 1.00072 1.00658 1.02042 1.02526 1.03543 1.04838 1.06241 1.07436 1.07744 1.08468 1.10149 1.11019 1.12348 1.13260 1.14483 1.15393 1.16678 1.17124 1.18416 1.19295 1.20301 1.21207 1.23329 1.23808 1.25053 1.25294 1.26047 1.28204 1.29447 1.31564 1.32109 1.32558 1.33375 1.34415 1.35553 1.36913 1.39011 1.41243 1.42663 1.43058 1.46248 1.46662 1.47986 1.48477 1.49932 1.50181 1.51052 1.52549 1.53106 1.54791 1.55017 1.55832 1.56306 1.57021 1.58164 1.58383 1.59046 1.60183 1.60777 1.61447 1.62268 1.62649 1.64361 1.65854 1.66211 1.66984 1.68357 1.68921 1.69534 1.70052 1.70731 1.72693 1.73294 1.74419 1.75404 1.76514 1.76639 1.78080 1.78441 1.79121 1.79797 1.81690 1.82561 1.83545 1.83684 1.84644 1.85420 1.86100 1.87567 1.88433 1.89597 1.90792 1.91053 1.92549 1.93514 1.94095 1.95547 1.97055 1.97971 2.00345 2.00696 2.01949 2.02724 2.03178 2.03581 2.05082 2.06102 2.08103 2.08695 2.10587 2.12316 2.13222 2.14466 2.15607 2.17330 2.18778 2.20642 2.21233 2.24253 2.24948 2.25367 2.26761 2.27285 2.28064 2.30358 2.31270 2.33974 2.34450 2.35173 2.36392 2.37434 2.39176 2.41375 2.43220 2.44066 2.45450 2.45524 2.46703 2.46971 2.48835 2.49900 2.51521 2.52245 2.53949 2.54681 2.54883 2.55475 2.55720 2.56243 2.57426 2.57761 2.59597 2.59960 2.60471 2.60555 2.63314 2.64225 2.66211 2.66456 2.67939 2.68578 2.69963 2.70432 2.72564 2.73847 2.74327 2.75613 2.76535 2.77029 2.77508 2.78278 2.78499 2.80714 2.81989 2.82578 2.83817 2.84338 2.85523 2.85650 2.86262 2.87343 2.88667 2.90911 2.91918 2.93681 2.94768 2.96377 2.99406 3.01246 3.03143 3.05066 3.07273 3.07960 3.10035 3.12110 3.12619 3.13829 3.14563 3.15238 3.17170 3.18784 3.21702 3.23260 3.25950 3.27348 3.29242 3.30697 3.34614 3.35246 3.46215 3.47866 3.53639 3.55344 3.55725 3.60994 3.64056 3.67241 3.70897 3.73667 3.78821 3.79152 3.80249 3.81156 3.82759 3.83923 3.84533 3.86296 3.87537 3.91857 3.92631 3.93474 4.01372 4.05236 4.06122 4.13134 4.14828 4.19314 4.25914 4.30320 4.31273 4.41596 4.47701 4.67196 4.81383 4.82274 5.13988 5.19444 5.42088 5.43485 5.67248 9.76748 9.80522 23.48611 23.72479 23.81257 23.83420 23.87355 23.92925 23.93329 23.94782 23.98931 24.00279 24.01141 24.01577 24.06405 24.14453 24.25111 25.82509 25.88792 26.10848 26.26476 26.57267 26.72103 35.49330 35.53380 35.69304 49.96920 215.75825 215.80294 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.350459 0.384146 -0.287597 0.236654 -0.159096 -0.229805 0.713610 -0.607052 -0.593441 -0.715191 -0.608358 -0.764758 -0.639791 0.976973 0.006358 0.219813 -0.628914 -0.040824 -0.649101 -0.651073 0.661475 0.181328 0.153490 0.161632 0.147152 0.161269 0.172133 0.154033 0.152738 0.149477 0.162048 0.206000 0.283037 0.196325 0.179098 0.182248 0.199746 0.183761 -0.00000 3.23564079e-01 9.00576961e-01 -1.49430644e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8224 2.2890 -3.7981 4.5102 -153.7359 -139.9416 -146.2881 -5.2550 -3.8962 -5.5715 -7.0807 6.7136 0.3671 -5.2550 -3.8962 -5.5715 -5.1826 14.3699 -13.7433 12.6698 9.9958 58.6484 21.8416 -0.4751 2.6022 15.9004 -8188.6656 -2572.3515 -943.8023 -123.5745 -245.8768 -27.1354 -61.1711 -1.9328 -31.0748 -1758.8452 -1552.5997 -596.5433 -160.0156 -59.6256 -16.8336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0208587 1.343E-9 6.636E-6 -5.6040806,0.2195005,5.3845801,-4.2838109,-1.2950887,-4.1125446 C01[X(C15H17Cl2N3O1)] 0.4503267 -0.0883939 -1.7140819 -0.000004216 0.000005459 0.000000385 -0.000003321 -0.000009771 0.000003564 0.000003138 0.000003094 -0.000003419 0.000001421 0.000017657 -0.000001196 0.000005416 -0.000006313 0.000018449 -0.000007051 0.000001507 -0.000000283 -0.000001385 -0.000002740 0.000004329 0.000004855 0.000008048 -0.000007018 0.000002699 -0.000006501 -0.000005254 0.000007052 0.000006351 -0.000003199 0.000005980 -0.000006956 -0.000001007 -0.000021824 0.000011718 -0.000003064 -0.000001452 -0.000016877 -0.000002859 0.000005264 -0.000003984 0.000017811 0.000007110 -0.000010604 0.000012044 -0.000004437 -0.000007009 0.000005297 -0.000002600 -0.000001999 -0.000005928 -0.000000431 0.000022469 -0.000012355 -0.000004299 0.000000547 0.000000091 -0.000001804 -0.000008374 0.000004746 0.000004800 -0.000004068 0.000004685 -0.000002006 0.000002133 0.000001519 0.000005741 -0.000000184 -0.000008234 0.000005036 0.000004816 -0.000007527 0.000004785 -0.000000848 -0.000004247 0.000004168 0.000001702 -0.000006539 0.000000617 0.000002841 -0.000002550 -0.000000353 0.000005349 -0.000003666 0.000000780 -0.000001294 -0.000002314 0.000001324 -0.000001794 -0.000006295 0.000002122 -0.000002780 -0.000005204 -0.000002940 0.000002970 0.000005817 -0.000007431 0.000005788 -0.000005174 -0.000006363 -0.000002226 0.000004992 0.000005191 -0.000007089 0.000004916 -0.000002660 0.000009960 0.000001293 -0.000003694 -0.000002212 0.000006206 0.000000765 -0.000008788 0.000001189 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3858,-1.777,2.414;5.5912,.3973,-.2162;-1.781,1.6868,1.3051;-2.6086,-.8417,-.0532;-3.5615,-.4663,.8494;-4.3644,-2.0671,-.5189;-1.9087,2.0772,-1.1506;-1.2656,1.2743,.0269;-1.5841,3.5639,-.9086;-3.4366,1.9169,-1.239;-1.2732,1.641,-2.4801;-1.3079,-.2426,-.0607;-.2605,-1.0741,-.0443;1.1635,-.6865,-.0908;-3.1142,-1.7979,-.8601;2.0236,-.9828,.976;1.7256,-.0605,-1.2098;-4.5906,-1.2288,.5291;3.3746,-.6561,.9572;3.0736,.2774,-1.2631;3.881,-.0234,-.1726;-.2098,1.5483,.0489;-1.9576,4.1703,-1.7394;-2.0475,3.9267,.0116;-.5039,3.7265,-.8317;-3.8281,2.6153,-1.9849;-3.9238,2.1438,-.2882;-3.7337,.913,-1.5485;-1.4251,.5757,-2.6773;-.1996,1.8459,-2.4924;-1.7239,2.1988,-3.3065;-.4572,-2.139,.048;-2.626,1.2295,1.4519;-2.5488,-2.2371,-1.6666;1.0933,.1481,-2.0615;-5.5255,-1.1791,1.066;4.0109,-.8844,1.8016;3.4861,.7597,-2.1399; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF9 octanol EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3858,-1.777,2.414;5.5912,.3973,-.2162;-1.781,1.6868,1.3051;-2.6086,-.8417,-.0532;-3.5615,-.4663,.8494;-4.3644,-2.0671,-.5189;-1.9087,2.0772,-1.1506;-1.2656,1.2743,.0269;-1.5841,3.5639,-.9086;-3.4366,1.9169,-1.239;-1.2732,1.641,-2.4801;-1.3079,-.2426,-.0607;-.2605,-1.0741,-.0443;1.1635,-.6865,-.0908;-3.1142,-1.7979,-.8601;2.0236,-.9828,.976;1.7256,-.0605,-1.2098;-4.5906,-1.2288,.5291;3.3746,-.6561,.9572;3.0736,.2774,-1.2631;3.881,-.0234,-.1726;-.2098,1.5483,.0489;-1.9576,4.1703,-1.7394;-2.0475,3.9267,.0116;-.5039,3.7265,-.8317;-3.8281,2.6153,-1.9849;-3.9238,2.1438,-.2882;-3.7337,.913,-1.5485;-1.4251,.5757,-2.6773;-.1996,1.8459,-2.4924;-1.7239,2.1988,-3.3065;-.4572,-2.139,.048;-2.626,1.2295,1.4519;-2.5488,-2.2371,-1.6666;1.0933,.1481,-2.0615;-5.5255,-1.1791,1.066;4.0109,-.8844,1.8016;3.4861,.7597,-2.1399; Optimization diniconazole_E CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF9/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7622 1.7617 1.4386 0.9719 1.3652 1.432 1.3495 1.3203 1.3237 1.3609 1.5636 1.5409 1.5388 1.5368 1.52 1.091 1.0942 1.0923 1.0951 1.0943 1.0922 1.0917 1.094 1.0931 1.0941 1.3375 1.4766 1.0868 1.402 1.3999 1.0784 1.3902 1.3908 1.0811 1.0793 1.3903 1.0817 1.3897 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.1078 121.4918 109.1911 129.3158 102.9901 103.3068 106.8901 113.4611 109.6124 108.5858 108.8222 109.3499 111.9938 109.1088 104.879 117.234 106.5117 106.1875 110.0919 111.3093 111.2286 108.1067 107.9181 108.0613 109.1392 111.7919 112.4772 107.5309 107.2342 108.4499 112.0153 111.265 109.774 108.4752 107.6449 107.4956 116.2612 116.8184 126.7223 126.276 117.9326 115.752 120.8092 121.9885 117.1559 110.1109 122.6385 127.2409 119.6152 117.951 122.4276 121.899 118.766 119.3256 114.4009 121.8663 123.7327 118.1571 120.7646 121.0776 118.713 120.5751 120.7108 118.8367 119.5258 121.637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 82.2642 -49.2081 -162.619 179.7634 0.1308 -46.7224 128.5112 132.8291 -51.9373 -0.1399 178.8033 -179.735 -0.7918 -0.0826 179.816 0.0835 -178.7987 0.002 -179.8944 59.5559 -173.2185 -54.5595 -60.1066 67.1191 -174.2219 177.3397 -55.4346 63.2244 176.438 -63.7011 56.8651 -60.8057 59.0552 179.6214 58.137 177.9979 -61.4359 171.7718 52.9469 -69.3476 53.0808 -65.7441 171.9615 -65.5294 175.6457 53.3512 60.2724 -61.3388 179.7976 176.8439 55.2327 -63.6308 -64.6931 173.6958 54.8322 65.2373 -109.4543 -63.3769 121.9315 177.7907 3.0991 177.9357 -4.4548 -7.3986 170.2109 117.3469 -65.2004 -60.3082 117.1445 -2.1631 178.7663 -179.7349 1.1944 -178.5645 0.311 -1.0233 177.8521 -179.6902 0.0022 -0.6048 179.0876 0.2795 179.909 -178.5898 1.0397 -179.9402 -0.1999 0.3685 -179.8913 -179.9038 0.3577 0.4673 -179.2713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00295 0.00399 0.00472 0.00560 0.00686 0.00792 0.01240 0.01529 0.01686 0.01735 0.01815 0.02139 0.02260 0.02403 0.02481 0.02711 0.02919 0.03001 0.03086 0.03138 0.03241 0.03667 0.04474 0.04488 0.04537 0.04539 0.04650 0.04690 0.04721 0.05011 0.05269 0.05758 0.06413 0.07227 0.07410 0.08017 0.10934 0.11228 0.11694 0.11827 0.11843 0.11885 0.12239 0.12291 0.12375 0.13164 0.14081 0.14154 0.14407 0.14694 0.15202 0.15403 0.15424 0.15684 0.17280 0.17432 0.17811 0.18162 0.18499 0.18852 0.19459 0.19965 0.21836 0.22050 0.22824 0.24887 0.25324 0.25356 0.25784 0.27112 0.27434 0.29069 0.30434 0.30994 0.32085 0.32761 0.32930 0.33010 0.33086 0.33175 0.33302 0.33348 0.33654 0.33975 0.34072 0.34208 0.35199 0.35800 0.36060 0.36211 0.36403 0.36957 0.37350 0.37722 0.40586 0.41677 0.42809 0.43562 0.45222 0.46225 0.46556 0.47355 0.49529 0.50377 0.52368 0.57193 0.63690 Angle between quadratic step and forces= 69.10 degrees. 1 2 0.00021915 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.33012 3.32916 2.71861 1.83668 2.57985 2.70610 2.55012 2.49492 2.50139 2.57181 2.95478 2.91181 2.90790 2.90412 2.87243 2.06167 2.06775 2.06407 2.06939 2.06790 2.06400 2.06308 2.06734 2.06559 2.06756 2.52743 2.79028 2.05368 2.64937 2.64547 2.03782 2.62701 2.62826 2.04300 2.03962 2.62738 2.04403 2.62618 2.04543 1.88684 2.12043 1.90574 2.25699 1.79752 1.80304 1.86558 1.98027 1.91310 1.89518 1.89931 1.90852 1.95466 1.90431 1.83048 2.04612 1.85898 1.85332 1.92147 1.94271 1.94130 1.88682 1.88353 1.88603 1.90484 1.95114 1.96310 1.87677 1.87159 1.89281 1.95504 1.94194 1.91592 1.89325 1.87876 1.87615 2.02914 2.03887 2.21172 2.20393 2.05831 2.02025 2.10852 2.12910 2.04476 1.92180 2.14045 2.22077 2.08768 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0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00030 -0.00030 -0.00030 -0.00009 -0.00019 0.00037 0.00032 0.00048 0.00043 0.00016 0.00008 0.00006 -0.00002 0.00015 0.00005 -0.00006 0.00003 -0.00006 0.00005 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00003 -0.00020 -0.00019 -0.00020 -0.00018 -0.00018 -0.00018 -0.00024 -0.00023 -0.00023 -0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00007 -0.00001 -0.00003 -0.00003 -0.00013 -0.00020 -0.00017 -0.00013 -0.00020 -0.00017 -0.00017 -0.00024 -0.00021 -0.00014 -0.00008 -0.00011 -0.00005 -0.00017 -0.00011 0.00010 -0.00001 0.00004 -0.00008 0.00004 0.00005 0.00015 0.00016 -0.00000 0.00005 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00004 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 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-0.00001 0.00004 0.00001 -0.00002 0.00003 -0.00020 -0.00019 -0.00020 -0.00018 -0.00018 -0.00018 -0.00024 -0.00023 -0.00023 -0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00007 -0.00001 -0.00003 -0.00003 -0.00013 -0.00020 -0.00017 -0.00013 -0.00020 -0.00017 -0.00017 -0.00024 -0.00021 -0.00014 -0.00008 -0.00011 -0.00005 -0.00017 -0.00011 0.00010 -0.00001 0.00004 -0.00008 0.00004 0.00005 0.00015 0.00016 -0.00000 0.00005 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00004 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 3.33010 3.32914 2.71861 1.83670 2.57985 2.70606 2.55013 2.49490 2.50139 2.57181 2.95476 2.91181 2.90789 2.90414 2.87245 2.06166 2.06775 2.06407 2.06939 2.06790 2.06400 2.06308 2.06734 2.06559 2.06757 2.52746 2.79029 2.05367 2.64936 2.64549 2.03782 2.62701 2.62826 2.04298 2.03962 2.62737 2.04403 2.62618 2.04543 1.88681 2.12044 1.90574 2.25698 1.79752 1.80303 1.86557 1.98029 1.91314 1.89517 1.89929 1.90849 1.95464 1.90428 1.83046 2.04615 1.85900 1.85334 1.92146 1.94274 1.94131 1.88681 1.88352 1.88601 1.90482 1.95117 1.96310 1.87677 1.87158 1.89279 1.95505 1.94198 1.91588 1.89327 1.87874 1.87613 2.02915 2.03884 2.21173 2.20393 2.05831 2.02025 2.10852 2.12910 2.04475 1.92180 2.14048 2.22074 2.08767 2.05864 2.13676 2.12754 2.07287 2.08261 1.99669 2.12695 2.15954 2.06225 2.10772 2.11320 2.07194 2.10442 2.10680 2.07410 2.08613 2.12295 1.43548 -0.85914 -2.83853 3.13737 0.00210 -0.81509 2.24326 2.31879 -0.90605 -0.00228 3.12078 -3.13691 -0.01384 -0.00129 3.13843 0.00139 -3.12060 -0.00003 -3.13970 1.03946 -3.02325 -0.95221 -1.04904 1.17144 -3.04071 3.09517 -0.96754 1.10350 3.07923 -1.11199 0.99229 -1.06144 1.03053 3.13480 1.01445 3.10642 -1.07249 2.99792 0.92402 -1.21042 0.92638 -1.14752 3.00122 -1.14371 3.06557 0.93113 1.05182 -1.07076 3.13789 3.08637 0.96380 -1.11074 -1.12928 3.03133 0.95679 1.13846 -1.91042 -1.10625 2.12805 3.10286 0.05398 3.10566 -0.07777 -0.12909 2.97066 2.04813 -1.13792 -1.05243 2.04471 -0.03776 3.12011 -3.13698 0.02088 -3.11656 0.00540 -0.01787 3.10409 -3.13618 0.00005 -0.01060 3.12563 0.00487 3.13999 -3.11698 0.01814 -3.14051 -0.00347 0.00646 -3.13968 -3.13993 0.00625 0.00814 -3.12887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001383 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.415096e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7622 1.7617 1.4386 0.9719 1.3652 1.432 1.3495 1.3203 1.3237 1.3609 1.5636 1.5409 1.5388 1.5368 1.52 1.091 1.0942 1.0923 1.0951 1.0943 1.0922 1.0917 1.094 1.0931 1.0941 1.3375 1.4766 1.0868 1.402 1.3999 1.0784 1.3902 1.3908 1.0811 1.0793 1.3903 1.0817 1.3897 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.1078 121.4918 109.1911 129.3158 102.9901 103.3068 106.8901 113.4611 109.6124 108.5858 108.8222 109.3499 111.9938 109.1088 104.879 117.234 106.5117 106.1875 110.0919 111.3093 111.2286 108.1067 107.9181 108.0613 109.1392 111.7919 112.4772 107.5309 107.2342 108.4499 112.0153 111.265 109.774 108.4752 107.6449 107.4956 116.2612 116.8184 126.7223 126.276 117.9326 115.752 120.8092 121.9885 117.1559 110.1109 122.6385 127.2409 119.6152 117.951 122.4276 121.899 118.766 119.3256 114.4009 121.8663 123.7327 118.1571 120.7646 121.0776 118.713 120.5751 120.7108 118.8367 119.5258 121.637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 82.2642 -49.2081 -162.619 179.7634 0.1308 -46.7224 128.5112 132.8291 -51.9373 -0.1399 178.8033 -179.735 -0.7918 -0.0826 179.816 0.0835 -178.7987 0.002 -179.8944 59.5559 -173.2185 -54.5595 -60.1066 67.1191 -174.2219 177.3397 -55.4346 63.2244 176.438 -63.7011 56.8651 -60.8057 59.0552 179.6214 58.137 177.9979 -61.4359 171.7718 52.9469 -69.3476 53.0808 -65.7441 171.9615 -65.5294 175.6457 53.3512 60.2724 -61.3388 179.7976 176.8439 55.2327 -63.6308 -64.6931 173.6958 54.8322 65.2373 -109.4543 -63.3769 121.9315 177.7907 3.0991 177.9357 -4.4548 -7.3986 170.2109 117.3469 -65.2004 -60.3082 117.1445 -2.1631 178.7663 -179.7349 1.1944 -178.5645 0.311 -1.0233 177.8521 -179.6902 0.0022 -0.6048 179.0876 0.2795 179.909 -178.5898 1.0397 -179.9402 -0.1999 0.3685 -179.8913 -179.9038 0.3577 0.4673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 601 A 580 A 580 926 601 85 85 1947.3123687010 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483662786 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.415824 0.000000 4.822513 7.637163 0.000000 4.787182 8.294413 2.987155 0.000000 5.351786 9.254846 2.830776 1.365196 0.000000 6.461485 10.260530 4.908447 2.191243 2.253843 0.000000 6.198051 7.742303 2.489851 3.195949 3.633336 4.858529 0.000000 4.694559 6.916887 1.438626 2.507453 2.996184 4.589732 1.563603 0.000000 6.956028 7.873470 2.909109 4.603331 4.821105 6.292134 1.540866 2.493813 0.000000 7.088364 9.211685 3.044067 3.114691 3.171196 4.153532 1.538796 2.593951 2.500719 0.000000 6.534980 7.334249 3.819421 3.719806 4.556630 5.210824 1.536794 2.533714 2.502796 2.509328 0.000000 3.966688 6.930436 2.410777 1.432005 2.440668 3.589007 2.632608 1.520025 3.909625 3.253166 3.066442 0.000000 3.041014 6.036268 3.428669 2.359578 3.473452 4.248928 3.724463 2.555473 4.900077 4.523379 3.785601 1.337457 0.000000 2.740952 4.560094 4.031311 3.775464 4.822669 5.713782 4.266147 3.123969 5.126852 5.408956 4.130827 2.511156 1.476552 0.000000 5.565069 9.000881 4.313762 1.349465 2.212693 1.323678 4.068647 3.693536 5.576062 3.747920 4.223691 2.514053 3.054949 4.486134 0.000000 1.762225 4.006735 4.659400 4.747198 5.610308 6.649555 5.417487 4.100477 6.102466 6.567160 5.449575 3.566697 2.503259 1.401985 5.516503 0.000000 4.024123 4.017404 4.655499 4.553294 5.688377 6.449155 4.216792 3.501143 4.917451 5.527979 3.674444 3.248922 2.515957 1.399924 5.153973 2.391010 0.000000 6.290499 10.337643 4.122652 2.101696 1.320252 1.360942 4.576372 4.191990 5.837426 3.788508 5.319383 3.477928 4.370597 5.812707 2.105599 6.633760 6.654438 0.000000 2.708219 2.720200 5.673719 6.070769 6.939558 8.003919 6.310920 5.111131 6.773416 7.605007 6.220457 4.809713 3.793676 2.447100 6.834526 1.390153 2.787426 7.997225 0.000000 4.537660 2.729113 5.670084 5.916393 7.002901 7.834242 5.298691 4.635405 5.711577 6.713545 4.715487 4.573214 3.798475 2.439646 6.538953 2.775633 1.390815 8.013752 2.427216 0.000000 3.998973 1.761718 6.096454 6.542022 7.525346 8.501944 6.236163 5.311413 6.578615 7.645165 5.887304 5.194725 4.274600 2.798388 7.249354 2.385317 2.392244 8.585569 1.390349 1.389714 0.000000 4.381558 5.920006 2.016420 3.387720 3.991628 5.536666 2.145874 1.090990 2.620709 3.493774 2.745033 2.103654 2.624627 2.626808 4.523125 3.500614 2.813935 5.209006 4.304986 3.757362 4.387951 0.000000 7.987449 8.575437 3.932905 5.327926 5.547257 6.796190 2.174843 3.461980 1.094206 2.741498 2.722912 4.765902 5.766906 6.003936 6.142465 7.055277 5.634305 6.420933 7.680985 6.379236 7.357326 3.623120 0.000000 7.077588 8.417716 2.600280 4.801714 4.721455 6.447906 2.188729 2.765311 1.092261 2.744601 3.468781 4.235033 5.310844 5.621654 5.887992 6.450371 5.623667 5.771802 7.162132 6.416293 7.126330 3.005855 1.770086 0.000000 6.662979 6.972270 3.218312 5.089623 5.454762 6.969075 2.189841 2.707565 1.095074 3.470054 2.767384 4.122519 4.870913 4.775386 6.110103 5.642168 4.410811 6.565620 6.119713 4.988179 5.807236 2.367805 1.770244 1.770280 0.000000 8.113433 9.837154 3.984577 4.143596 4.195312 4.935812 2.160907 3.523067 2.663400 1.094285 2.778828 4.268682 5.486851 6.277384 4.609883 7.480317 6.213186 4.656005 8.440207 7.322626 8.347260 4.285618 2.444826 2.979277 3.689814 0.000000 7.132065 9.674155 2.709018 3.270783 2.870151 4.240210 2.192878 2.814462 2.806365 1.092220 3.476067 3.548162 4.882030 5.824952 4.064417 6.837005 6.133776 3.533649 7.915628 7.307390 8.100883 3.776456 3.174699 2.605552 3.807347 1.763644 0.000000 7.010500 9.433645 3.543302 2.565283 2.771678 3.215452 2.200982 2.950252 3.472427 1.091734 2.729830 3.071401 4.274853 5.354053 2.864695 6.566066 5.555701 3.104466 7.698632 6.842908 7.794426 3.920851 3.714997 3.789407 4.342967 1.759901 1.771882 0.000000 6.273575 7.437505 4.149747 3.208613 4.252923 4.503648 2.195219 2.797480 3.476046 2.813049 1.093990 2.744072 3.318239 3.870905 3.433476 5.260101 3.533426 4.853524 6.145250 4.725236 5.898028 3.139229 3.752872 4.341227 3.765940 3.226985 3.796037 2.591771 0.000000 6.301717 6.388395 4.116693 4.356127 5.274103 6.045866 2.185177 2.794615 2.716071 3.471920 1.093063 3.391678 3.810934 3.746801 4.943286 4.997344 2.997596 6.153323 5.561855 3.832156 5.052363 2.558633 3.010039 3.743586 2.527305 3.743738 4.337854 3.775075 1.774679 0.000000 7.628971 8.142792 4.640236 4.539880 5.267862 5.739415 2.167136 3.489399 2.762762 2.699434 1.094104 4.082713 4.847172 5.196393 4.887789 6.519626 4.625955 5.888701 7.233542 5.557337 6.795141 3.738152 2.529254 3.754942 3.153843 2.519393 3.735280 2.963561 1.766211 1.763780 0.000000 3.020905 6.563944 4.239017 2.514257 3.616177 3.948745 4.617316 3.507730 5.891345 5.194479 4.620094 2.081243 1.086762 2.180741 2.828471 2.890016 3.265928 4.259617 4.208174 4.474871 4.831569 3.695588 6.726969 6.270776 5.931280 6.172377 5.520141 4.753771 3.966498 4.732725 5.627838 0.000000 5.104878 8.425986 0.971929 2.560424 2.028260 4.215953 2.829557 1.970649 3.479517 2.893206 4.178583 2.488501 3.625115 4.517945 3.840484 5.171034 5.261648 3.279397 6.309380 6.384671 6.822755 2.812147 4.390817 3.111909 3.994158 3.895805 2.355426 3.214033 4.349701 4.671733 4.939167 4.245186 0.000000 5.687140 8.677671 4.981686 2.133927 3.239095 2.154682 4.391940 4.104159 5.929333 4.269238 4.162780 2.845438 3.036500 4.320688 1.078369 5.427944 4.818304 3.163287 6.668613 6.172273 6.962313 4.768955 6.435010 6.407785 6.359502 5.028285 4.794034 3.367621 3.193117 4.782409 4.800680 2.706257 4.663540 0.000000 4.880802 4.868044 4.686547 4.326310 5.524336 6.088828 3.682865 3.345797 4.490655 4.932045 2.829203 3.149923 2.719516 2.141318 4.788830 3.372080 1.081108 6.396349 3.868305 2.139165 3.371718 2.848285 5.058618 5.332968 4.107184 5.505729 5.683206 4.914077 2.627631 2.177081 3.700266 3.476307 5.229476 4.371480 0.000000 7.066920 11.300893 4.721450 3.142472 2.100619 2.156039 5.347748 5.024535 6.475354 4.388824 6.213729 4.464829 5.381870 6.806191 3.147629 7.552193 7.681704 1.079320 8.916206 9.027285 9.557839 6.060558 7.015456 6.267194 7.272089 5.156247 3.929513 3.797786 5.822771 7.083674 6.706745 5.257901 3.789184 4.176986 7.439890 0.000000 2.839553 2.865592 6.356403 6.874557 7.643451 8.770928 7.247659 5.970836 7.644414 8.518054 7.254815 5.671831 4.657056 3.424607 7.660648 2.154249 3.869069 8.701889 1.081655 3.408839 2.157694 5.177321 8.585483 7.940741 6.969837 9.382698 8.746203 8.627425 7.193204 6.604583 8.275635 4.961169 6.974206 7.542355 4.949954 9.569311 0.000000 5.619997 2.874532 6.361599 6.638054 7.752899 8.499969 5.640788 5.247700 5.923417 7.076306 4.852147 5.320753 4.668123 3.418287 7.193223 3.857993 2.153474 8.735545 3.407143 1.082395 2.153905 4.367196 6.436275 6.729002 5.141360 7.547475 7.762135 7.245591 4.943958 3.858519 5.529574 5.360858 7.104911 6.754604 2.470972 9.759420 4.302744 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7309,-2.7539,.9933;5.6119,.8454,-.153;-1.6797,.4751,2.088;-2.48,-.9584,-.4075;-3.3796,-1.2182,.586;-4.2025,-1.8712,-1.4081;-2.0116,2.1319,.2593;-1.2422,.8728,.7765;-1.7444,3.2655,1.2682;-3.5319,1.9194,.1517;-1.4572,2.5479,-1.1123;-1.2151,-.3469,-.1301;-.1292,-.9616,-.6116;1.266,-.4947,-.4876;-2.9966,-1.3563,-1.5889;2.2179,-1.2531,.2085;1.7101,.6852,-1.0962;-4.3906,-1.7641,-.0644;3.5457,-.8581,.3246;3.0317,1.1081,-1.0026;3.9331,.3287,-.2874;-.2028,1.177,.9082;-2.2092,4.1937,.9224;-2.1546,3.0264,2.2518;-.6709,3.4489,1.3834;-4.0129,2.8765,-.072;-3.9567,1.5484,1.087;-3.801,1.2273,-.6486;-1.5702,1.7552,-1.8578;-.3992,2.8146,-1.0479;-1.9963,3.4267,-1.4784;-.265,-1.9158,-1.1138;-2.4872,-.0565,1.9888;-2.4724,-1.2346,-2.5234;1.0057,1.2719,-1.6693;-5.2837,-2.094,.444;4.2544,-1.4569,.8805;3.3523,2.0235,-1.483; 0.4248569 0.1505391 0.1270384 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.87D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02085872992 -1742.02085873 1 1.736275777916e+03 -7.991692051423e+03 2.566135995168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 3.00D+02 1.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 3.68D+01 1.04D+00. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 4.00D-01 6.69D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 2.89D-03 4.02D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 8.84D-06 2.74D-04. 105 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 1.96D-08 1.30D-05. 48 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 3.13D-11 4.36D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 3.95D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.981 31.170 286.160 2.817 -19.368 250.475 411.553 33.774 318.771 4.134 -26.428 295.774 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123776.500S Tue Jul 6 14:11:49 2021 -101.56565 -101.56507 -19.12310 -14.41817 -14.35569 -14.32202 -10.25598 -10.25366 -10.25177 -10.23968 -10.23435 -10.23335 -10.21393 -10.20361 -10.20180 -10.19808 -10.19679 -10.18526 -10.15400 -10.15007 -10.14927 -9.48031 -9.47961 -7.24484 -7.24416 -7.23525 -7.23475 -7.23451 -7.23410 -1.09970 -1.02608 -0.92732 -0.91974 -0.88533 -0.86899 -0.84171 -0.81914 -0.80014 -0.76290 -0.74732 -0.69156 -0.68297 -0.68212 -0.66309 -0.64208 -0.63301 -0.60919 -0.58835 -0.55615 -0.53765 -0.53417 -0.50475 -0.49757 -0.48952 -0.47848 -0.46675 -0.46375 -0.45091 -0.44840 -0.44415 -0.43522 -0.43111 -0.42020 -0.41185 -0.39211 -0.39047 -0.38363 -0.37552 -0.37404 -0.37122 -0.36266 -0.36059 -0.34739 -0.33521 -0.33216 -0.32939 -0.32586 -0.32503 -0.31293 -0.30240 -0.29421 -0.28220 -0.27740 -0.27026 -0.25180 -0.05506 -0.03897 -0.02246 -0.01104 -0.00326 0.00303 0.01194 0.01374 0.02187 0.02225 0.02320 0.03250 0.03600 0.04091 0.04497 0.04658 0.04781 0.05226 0.05846 0.06032 0.06560 0.06906 0.07274 0.07552 0.07982 0.08527 0.08856 0.09109 0.09411 0.10012 0.10208 0.10522 0.11231 0.11376 0.11584 0.11916 0.12191 0.12426 0.12585 0.13030 0.13364 0.13446 0.13806 0.14573 0.14762 0.14792 0.15348 0.15712 0.15944 0.16162 0.17055 0.17383 0.17633 0.17748 0.17943 0.18336 0.18470 0.18730 0.18926 0.19519 0.19654 0.20364 0.20518 0.20727 0.20748 0.21222 0.21280 0.21550 0.21944 0.22167 0.22680 0.22729 0.22960 0.23366 0.23447 0.23909 0.23977 0.24530 0.24720 0.25016 0.25108 0.25539 0.25801 0.26372 0.26609 0.26872 0.26925 0.27250 0.27570 0.27883 0.28088 0.28668 0.29056 0.29309 0.29917 0.30086 0.30354 0.30922 0.31302 0.31455 0.31671 0.31974 0.32260 0.32712 0.33597 0.34247 0.34798 0.35323 0.35732 0.36138 0.36473 0.37118 0.37815 0.38549 0.39725 0.40409 0.40887 0.41510 0.42216 0.42468 0.42898 0.43613 0.44289 0.45022 0.45714 0.46400 0.46762 0.47368 0.47864 0.48614 0.49561 0.50164 0.50681 0.51905 0.52384 0.53311 0.53994 0.55376 0.55820 0.56487 0.56852 0.57597 0.58072 0.58818 0.59040 0.59467 0.59847 0.60084 0.60436 0.61519 0.61895 0.62425 0.62958 0.63067 0.65059 0.65651 0.65842 0.66089 0.66482 0.66615 0.67826 0.68669 0.69060 0.69360 0.69675 0.70303 0.70831 0.71490 0.71844 0.72661 0.73130 0.73310 0.73954 0.74564 0.74979 0.75575 0.75838 0.76674 0.78305 0.78725 0.79140 0.79804 0.80344 0.81013 0.82139 0.83324 0.83667 0.84251 0.84957 0.85121 0.85772 0.86191 0.86502 0.87797 0.88159 0.88606 0.89071 0.90071 0.90555 0.91178 0.91367 0.91858 0.92575 0.93070 0.93629 0.93814 0.95237 0.95934 0.96352 0.97108 0.97419 0.97930 0.98839 1.00072 1.00658 1.02042 1.02526 1.03543 1.04838 1.06241 1.07436 1.07744 1.08468 1.10149 1.11019 1.12348 1.13260 1.14483 1.15393 1.16678 1.17124 1.18416 1.19295 1.20301 1.21207 1.23329 1.23808 1.25053 1.25294 1.26047 1.28204 1.29447 1.31564 1.32109 1.32558 1.33375 1.34415 1.35553 1.36913 1.39011 1.41243 1.42663 1.43058 1.46248 1.46662 1.47986 1.48477 1.49932 1.50181 1.51052 1.52549 1.53106 1.54791 1.55017 1.55832 1.56306 1.57021 1.58164 1.58383 1.59046 1.60183 1.60777 1.61447 1.62268 1.62649 1.64361 1.65854 1.66211 1.66984 1.68357 1.68921 1.69534 1.70052 1.70731 1.72693 1.73294 1.74419 1.75404 1.76514 1.76639 1.78080 1.78441 1.79121 1.79797 1.81690 1.82561 1.83545 1.83684 1.84644 1.85420 1.86100 1.87567 1.88433 1.89597 1.90792 1.91053 1.92549 1.93514 1.94095 1.95547 1.97055 1.97971 2.00345 2.00696 2.01949 2.02724 2.03178 2.03581 2.05082 2.06102 2.08103 2.08695 2.10587 2.12316 2.13222 2.14466 2.15607 2.17330 2.18778 2.20642 2.21233 2.24253 2.24948 2.25367 2.26761 2.27285 2.28064 2.30358 2.31270 2.33974 2.34450 2.35173 2.36392 2.37434 2.39176 2.41375 2.43220 2.44066 2.45450 2.45524 2.46703 2.46971 2.48835 2.49900 2.51521 2.52245 2.53949 2.54681 2.54883 2.55475 2.55720 2.56243 2.57426 2.57761 2.59597 2.59960 2.60471 2.60555 2.63314 2.64225 2.66211 2.66456 2.67939 2.68578 2.69963 2.70432 2.72564 2.73847 2.74327 2.75613 2.76535 2.77029 2.77508 2.78278 2.78499 2.80714 2.81989 2.82578 2.83817 2.84338 2.85523 2.85650 2.86262 2.87343 2.88667 2.90911 2.91918 2.93681 2.94768 2.96377 2.99406 3.01246 3.03143 3.05066 3.07273 3.07960 3.10035 3.12110 3.12619 3.13829 3.14563 3.15238 3.17170 3.18784 3.21702 3.23260 3.25950 3.27348 3.29242 3.30697 3.34614 3.35246 3.46215 3.47866 3.53639 3.55344 3.55725 3.60994 3.64056 3.67241 3.70897 3.73667 3.78821 3.79152 3.80249 3.81156 3.82759 3.83923 3.84533 3.86296 3.87537 3.91857 3.92631 3.93474 4.01372 4.05236 4.06122 4.13134 4.14828 4.19314 4.25914 4.30320 4.31273 4.41596 4.47701 4.67196 4.81383 4.82274 5.13988 5.19444 5.42088 5.43485 5.67248 9.76748 9.80522 23.48611 23.72479 23.81257 23.83420 23.87355 23.92925 23.93329 23.94782 23.98931 24.00279 24.01141 24.01577 24.06405 24.14453 24.25111 25.82509 25.88792 26.10848 26.26476 26.57267 26.72103 35.49330 35.53380 35.69304 49.96920 215.75825 215.80294 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.350459 0.384146 -0.287597 0.236654 -0.159096 -0.229805 0.713610 -0.607051 -0.593441 -0.715191 -0.608358 -0.764758 -0.639791 0.976973 0.006358 0.219813 -0.628914 -0.040824 -0.649101 -0.651073 0.661475 0.181328 0.153490 0.161632 0.147152 0.161269 0.172133 0.154033 0.152738 0.149477 0.162048 0.206000 0.283037 0.196325 0.179098 0.182248 0.199746 0.183761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.350459 0.384146 -0.004560 0.236654 -0.159096 -0.229805 0.713610 -0.425723 -0.131166 -0.227756 -0.144096 -0.764758 -0.433791 0.976973 0.202683 0.219813 -0.449816 0.141425 -0.449356 -0.467312 0.661475 -0.00000 3.23564099e-01 9.00576981e-01 -1.49430649e+00 3.92980690e+02 3.11704397e+01 2.86159813e+02 2.81728691e+00 -1.93675036e+01 2.50474692e+02 -6.2781 -0.0029 -0.0027 -0.0021 1.9885 10.4242 23.0422 32.1808 45.9459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6330 32.1190 45.9303 48.8136 75.7723 106.1073 106.8259 124.4927 148.5150 171.7777 199.3488 221.7097 233.0339 252.8766 284.1918 292.8169 297.6278 317.3067 335.2766 343.3527 354.7265 381.6156 397.8345 406.8561 425.8883 448.7486 465.8559 490.9827 513.4789 534.0319 570.0287 605.3821 653.7939 660.2218 680.4922 687.2447 697.4201 730.4421 765.4106 804.6033 841.6259 862.5877 881.1750 884.4169 904.3302 907.6382 912.9788 944.9281 949.7115 959.6181 970.4385 989.8676 1007.4725 1009.2097 1043.1549 1060.5434 1063.9488 1085.2948 1112.9539 1154.3359 1165.0324 1212.6045 1221.4614 1232.8822 1238.1136 1254.9614 1261.1300 1292.2929 1298.6977 1304.9502 1313.4360 1349.5479 1379.2671 1386.3890 1397.8632 1404.3058 1407.9069 1428.1316 1442.8734 1452.9818 1479.4061 1484.0058 1491.1023 1496.9922 1500.0072 1511.0718 1516.6327 1530.5532 1586.0961 1620.2720 1706.7475 3017.1473 3021.8569 3032.3186 3076.8754 3080.2645 3082.4302 3088.3193 3093.2467 3099.5210 3110.8078 3145.7368 3202.4638 3212.2305 3218.2673 3251.3488 3266.0043 3651.1666 7.4604 6.3875 4.0349 8.4001 4.5394 5.0245 4.8966 6.0903 6.2688 5.8854 9.2899 5.7801 3.1404 1.3018 2.0063 5.8917 2.7331 5.0073 1.2062 4.5728 1.4281 2.8310 9.7704 2.4504 2.5330 4.3734 4.6595 2.2356 1.7641 2.4734 3.8695 3.4637 6.0785 3.8803 3.8034 4.3849 5.1283 4.9169 5.5585 3.0182 1.5708 3.8569 1.4932 1.4298 1.6245 1.4202 2.6035 1.7105 1.6331 6.5520 1.2112 1.3244 3.8108 5.1722 1.9440 1.5585 3.3488 2.5530 2.6280 2.1759 1.4094 2.0413 3.2468 1.4913 2.3500 2.7805 2.6725 2.4914 2.1504 2.3905 1.9062 1.6944 1.5618 2.8756 1.2294 1.2344 2.8760 1.2211 1.3573 3.7869 1.0500 1.0451 1.0635 2.3801 1.0751 1.0542 1.0651 3.7701 7.3572 6.5279 8.3972 1.0361 1.0356 1.0384 1.0985 1.0900 1.1013 1.0987 1.1018 1.1005 1.1020 1.0892 1.0904 1.0936 1.0945 1.0977 1.1011 1.0673 0.0023 0.0039 0.0050 0.0118 0.0154 0.0333 0.0329 0.0556 0.0815 0.1023 0.2175 0.1674 0.1005 0.0490 0.0955 0.2976 0.1426 0.2970 0.0799 0.3176 0.1059 0.2429 0.9111 0.2390 0.2707 0.5189 0.5958 0.3175 0.2740 0.4156 0.7408 0.7479 1.5308 0.9965 1.0377 1.2202 1.4696 1.5457 1.9186 1.1512 0.6555 1.6908 0.6831 0.6589 0.7828 0.6893 1.2786 0.8998 0.8679 3.5549 0.6721 0.7646 2.2790 3.1038 1.2464 1.0328 2.2335 1.7717 1.9179 1.7082 1.1271 1.7684 2.8541 1.3355 2.1224 2.5801 2.5043 2.4514 2.1369 2.3984 1.9375 1.8182 1.7506 3.2565 1.4154 1.4343 3.3588 1.4674 1.6649 4.7103 1.3539 1.3561 1.3931 3.1425 1.4253 1.4183 1.4434 5.2035 10.9050 10.0971 14.4119 5.5569 5.5718 5.6253 6.1273 6.0934 6.1654 6.1743 6.2113 6.2293 6.2832 6.3503 6.5891 6.6488 6.6787 6.8370 6.9202 8.3831 0.1735 0.4279 0.2312 0.3486 0.5527 1.8525 1.3783 0.2590 2.9543 0.0130 5.0382 2.9606 0.8644 1.3521 8.5838 0.1015 0.8836 5.1332 2.9457 5.8542 0.8060 3.3572 7.9661 0.6932 0.7498 13.7845 24.7422 30.9514 94.4293 77.8323 24.5223 5.3861 2.3742 14.7773 33.7687 9.5749 14.5701 28.4924 61.5217 12.3622 44.1167 52.6519 21.9419 26.4843 42.8761 8.8014 36.2322 0.8503 8.4449 20.0551 0.2566 8.1843 80.6942 156.9827 21.2475 11.2893 75.9611 25.4364 62.9587 62.7369 3.1249 14.7241 5.4434 62.4187 0.1290 20.3984 8.7225 0.7175 29.6154 16.4428 104.8847 2.3285 0.8639 30.3401 13.2222 10.9726 28.3676 10.3108 57.0883 97.1586 2.1889 2.3315 11.2543 124.4663 3.0078 13.9083 29.4357 115.4755 31.1808 81.3294 14.2997 45.2513 38.3180 35.6131 11.2674 30.3094 50.3877 80.8452 62.2921 43.1539 46.1224 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6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 325.07487 0.99985 -0.01689 -0.00282 0.01692 0.9998 0.01025 0.00264 -0.01029 0.99994 asymmetric 1 0.02039 0.00722 0.00610 0.42486 0.15054 0.12704 786541.9 32.56 46.21 66.08 70.23 109.02 152.66 153.70 179.12 213.68 247.15 286.82 318.99 335.28 363.83 408.89 421.30 428.22 456.53 482.39 494.01 510.37 549.06 572.40 585.38 612.76 645.65 670.26 706.41 738.78 768.35 820.14 871.01 940.66 949.91 979.08 988.79 1003.43 1050.94 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1.790 1.855 14 0.664 1.758 1.710 15 0.683 1.703 1.508 16 0.688 1.687 1.458 17 0.691 1.678 1.430 18 0.704 1.641 1.324 19 0.716 1.605 1.235 20 0.722 1.589 1.197 21 0.731 1.566 1.145 22 0.751 1.509 1.033 23 0.764 1.475 0.971 24 0.772 1.455 0.938 25 0.788 1.414 0.872 26 0.808 1.364 0.800 27 0.823 1.326 0.749 28 0.847 1.270 0.681 29 0.869 1.220 0.625 30 0.889 1.175 0.578 31 0.926 1.096 0.504 32 0.964 1.020 0.440 0.923890e+23 22.965620 52.880295 0.416521e+08 7.619637 17.544862 0.100000e+01 0.000000 0.000000 0.230372e+09 8.362429 19.255204 0.962841e+07 6.983555 16.080229 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8224 2.2890 -3.7981 4.5102 -153.7359 -139.9416 -146.2881 -5.2550 -3.8962 -5.5715 -7.0807 6.7136 0.3671 -5.2550 -3.8962 -5.5715 -5.1826 14.3699 -13.7433 12.6698 9.9958 58.6484 21.8416 -0.4751 2.6022 15.9004 -8188.6656 -2572.3516 -943.8023 -123.5745 -245.8768 -27.1354 -61.1711 -1.9328 -31.0748 -1758.8452 -1552.5997 -596.5433 -160.0156 -59.6256 -16.8336 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0208587 3.741E-9 6.636E-6 0.299578 0.3196151 -1741.7012436 -1741.7002995 -1741.7712095 -5.6040816,0.2195009,5.3845806,-4.2838109,-1.2950892,-4.1125446 C01 [X(C15H17Cl2N3O1)] 0.4503267 -0.0883939 -1.7140819 -0.2599457 -0.1467646 0.2332152 -0.1526091 -0.2918582 0.358221 0.2349883 0.3856955 -0.7456603 -1.1656831 -0.2349365 0.0493147 -0.2649432 -0.1515285 0.0353636 0.0233379 0.0265047 -0.131387 -0.7739153 0.0660383 0.2123133 0.1953138 -0.9138586 -0.0342826 0.281221 -0.0767577 -1.1558579 -0.9601808 -0.3265874 -0.0867512 -0.3998983 -0.3534432 0.0213092 -0.0668829 0.1012505 0.0364137 -0.0735754 -0.0451117 -0.0690911 -0.4070345 -0.5902831 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Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF9/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diniconazole_E CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1947.3123687010 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483662786 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.415824 0.000000 4.822513 7.637163 0.000000 4.787182 8.294413 2.987155 0.000000 5.351786 9.254846 2.830776 1.365196 0.000000 6.461485 10.260530 4.908447 2.191243 2.253843 0.000000 6.198051 7.742303 2.489851 3.195949 3.633336 4.858529 0.000000 4.694559 6.916887 1.438626 2.507453 2.996184 4.589732 1.563603 0.000000 6.956028 7.873470 2.909109 4.603331 4.821105 6.292134 1.540866 2.493813 0.000000 7.088364 9.211685 3.044067 3.114691 3.171196 4.153532 1.538796 2.593951 2.500719 0.000000 6.534980 7.334249 3.819421 3.719806 4.556630 5.210824 1.536794 2.533714 2.502796 2.509328 0.000000 3.966688 6.930436 2.410777 1.432005 2.440668 3.589007 2.632608 1.520025 3.909625 3.253166 3.066442 0.000000 3.041014 6.036268 3.428669 2.359578 3.473452 4.248928 3.724463 2.555473 4.900077 4.523379 3.785601 1.337457 0.000000 2.740952 4.560094 4.031311 3.775464 4.822669 5.713782 4.266147 3.123969 5.126852 5.408956 4.130827 2.511156 1.476552 0.000000 5.565069 9.000881 4.313762 1.349465 2.212693 1.323678 4.068647 3.693536 5.576062 3.747920 4.223691 2.514053 3.054949 4.486134 0.000000 1.762225 4.006735 4.659400 4.747198 5.610308 6.649555 5.417487 4.100477 6.102466 6.567160 5.449575 3.566697 2.503259 1.401985 5.516503 0.000000 4.024123 4.017404 4.655499 4.553294 5.688377 6.449155 4.216792 3.501143 4.917451 5.527979 3.674444 3.248922 2.515957 1.399924 5.153973 2.391010 0.000000 6.290499 10.337643 4.122652 2.101696 1.320252 1.360942 4.576372 4.191990 5.837426 3.788508 5.319383 3.477928 4.370597 5.812707 2.105599 6.633760 6.654438 0.000000 2.708219 2.720200 5.673719 6.070769 6.939558 8.003919 6.310920 5.111131 6.773416 7.605007 6.220457 4.809713 3.793676 2.447100 6.834526 1.390153 2.787426 7.997225 0.000000 4.537660 2.729113 5.670084 5.916393 7.002901 7.834242 5.298691 4.635405 5.711577 6.713545 4.715487 4.573214 3.798475 2.439646 6.538953 2.775633 1.390815 8.013752 2.427216 0.000000 3.998973 1.761718 6.096454 6.542022 7.525346 8.501944 6.236163 5.311413 6.578615 7.645165 5.887304 5.194725 4.274600 2.798388 7.249354 2.385317 2.392244 8.585569 1.390349 1.389714 0.000000 4.381558 5.920006 2.016420 3.387720 3.991628 5.536666 2.145874 1.090990 2.620709 3.493774 2.745033 2.103654 2.624627 2.626808 4.523125 3.500614 2.813935 5.209006 4.304986 3.757362 4.387951 0.000000 7.987449 8.575437 3.932905 5.327926 5.547257 6.796190 2.174843 3.461980 1.094206 2.741498 2.722912 4.765902 5.766906 6.003936 6.142465 7.055277 5.634305 6.420933 7.680985 6.379236 7.357326 3.623120 0.000000 7.077588 8.417716 2.600280 4.801714 4.721455 6.447906 2.188729 2.765311 1.092261 2.744601 3.468781 4.235033 5.310844 5.621654 5.887992 6.450371 5.623667 5.771802 7.162132 6.416293 7.126330 3.005855 1.770086 0.000000 6.662979 6.972270 3.218312 5.089623 5.454762 6.969075 2.189841 2.707565 1.095074 3.470054 2.767384 4.122519 4.870913 4.775386 6.110103 5.642168 4.410811 6.565620 6.119713 4.988179 5.807236 2.367805 1.770244 1.770280 0.000000 8.113433 9.837154 3.984577 4.143596 4.195312 4.935812 2.160907 3.523067 2.663400 1.094285 2.778828 4.268682 5.486851 6.277384 4.609883 7.480317 6.213186 4.656005 8.440207 7.322626 8.347260 4.285618 2.444826 2.979277 3.689814 0.000000 7.132065 9.674155 2.709018 3.270783 2.870151 4.240210 2.192878 2.814462 2.806365 1.092220 3.476067 3.548162 4.882030 5.824952 4.064417 6.837005 6.133776 3.533649 7.915628 7.307390 8.100883 3.776456 3.174699 2.605552 3.807347 1.763644 0.000000 7.010500 9.433645 3.543302 2.565283 2.771678 3.215452 2.200982 2.950252 3.472427 1.091734 2.729830 3.071401 4.274853 5.354053 2.864695 6.566066 5.555701 3.104466 7.698632 6.842908 7.794426 3.920851 3.714997 3.789407 4.342967 1.759901 1.771882 0.000000 6.273575 7.437505 4.149747 3.208613 4.252923 4.503648 2.195219 2.797480 3.476046 2.813049 1.093990 2.744072 3.318239 3.870905 3.433476 5.260101 3.533426 4.853524 6.145250 4.725236 5.898028 3.139229 3.752872 4.341227 3.765940 3.226985 3.796037 2.591771 0.000000 6.301717 6.388395 4.116693 4.356127 5.274103 6.045866 2.185177 2.794615 2.716071 3.471920 1.093063 3.391678 3.810934 3.746801 4.943286 4.997344 2.997596 6.153323 5.561855 3.832156 5.052363 2.558633 3.010039 3.743586 2.527305 3.743738 4.337854 3.775075 1.774679 0.000000 7.628971 8.142792 4.640236 4.539880 5.267862 5.739415 2.167136 3.489399 2.762762 2.699434 1.094104 4.082713 4.847172 5.196393 4.887789 6.519626 4.625955 5.888701 7.233542 5.557337 6.795141 3.738152 2.529254 3.754942 3.153843 2.519393 3.735280 2.963561 1.766211 1.763780 0.000000 3.020905 6.563944 4.239017 2.514257 3.616177 3.948745 4.617316 3.507730 5.891345 5.194479 4.620094 2.081243 1.086762 2.180741 2.828471 2.890016 3.265928 4.259617 4.208174 4.474871 4.831569 3.695588 6.726969 6.270776 5.931280 6.172377 5.520141 4.753771 3.966498 4.732725 5.627838 0.000000 5.104878 8.425986 0.971929 2.560424 2.028260 4.215953 2.829557 1.970649 3.479517 2.893206 4.178583 2.488501 3.625115 4.517945 3.840484 5.171034 5.261648 3.279397 6.309380 6.384671 6.822755 2.812147 4.390817 3.111909 3.994158 3.895805 2.355426 3.214033 4.349701 4.671733 4.939167 4.245186 0.000000 5.687140 8.677671 4.981686 2.133927 3.239095 2.154682 4.391940 4.104159 5.929333 4.269238 4.162780 2.845438 3.036500 4.320688 1.078369 5.427944 4.818304 3.163287 6.668613 6.172273 6.962313 4.768955 6.435010 6.407785 6.359502 5.028285 4.794034 3.367621 3.193117 4.782409 4.800680 2.706257 4.663540 0.000000 4.880802 4.868044 4.686547 4.326310 5.524336 6.088828 3.682865 3.345797 4.490655 4.932045 2.829203 3.149923 2.719516 2.141318 4.788830 3.372080 1.081108 6.396349 3.868305 2.139165 3.371718 2.848285 5.058618 5.332968 4.107184 5.505729 5.683206 4.914077 2.627631 2.177081 3.700266 3.476307 5.229476 4.371480 0.000000 7.066920 11.300893 4.721450 3.142472 2.100619 2.156039 5.347748 5.024535 6.475354 4.388824 6.213729 4.464829 5.381870 6.806191 3.147629 7.552193 7.681704 1.079320 8.916206 9.027285 9.557839 6.060558 7.015456 6.267194 7.272089 5.156247 3.929513 3.797786 5.822771 7.083674 6.706745 5.257901 3.789184 4.176986 7.439890 0.000000 2.839553 2.865592 6.356403 6.874557 7.643451 8.770928 7.247659 5.970836 7.644414 8.518054 7.254815 5.671831 4.657056 3.424607 7.660648 2.154249 3.869069 8.701889 1.081655 3.408839 2.157694 5.177321 8.585483 7.940741 6.969837 9.382698 8.746203 8.627425 7.193204 6.604583 8.275635 4.961169 6.974206 7.542355 4.949954 9.569311 0.000000 5.619997 2.874532 6.361599 6.638054 7.752899 8.499969 5.640788 5.247700 5.923417 7.076306 4.852147 5.320753 4.668123 3.418287 7.193223 3.857993 2.153474 8.735545 3.407143 1.082395 2.153905 4.367196 6.436275 6.729002 5.141360 7.547475 7.762135 7.245591 4.943958 3.858519 5.529574 5.360858 7.104911 6.754604 2.470972 9.759420 4.302744 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7309,-2.7539,.9933;5.6119,.8454,-.153;-1.6797,.4751,2.088;-2.48,-.9584,-.4075;-3.3796,-1.2182,.586;-4.2025,-1.8712,-1.4081;-2.0116,2.1319,.2593;-1.2422,.8728,.7765;-1.7444,3.2655,1.2682;-3.5319,1.9194,.1517;-1.4572,2.5479,-1.1123;-1.2151,-.3469,-.1301;-.1292,-.9616,-.6116;1.266,-.4947,-.4876;-2.9966,-1.3563,-1.5889;2.2179,-1.2531,.2085;1.7101,.6852,-1.0962;-4.3906,-1.7641,-.0644;3.5457,-.8581,.3246;3.0317,1.1081,-1.0026;3.9331,.3287,-.2874;-.2028,1.177,.9082;-2.2092,4.1937,.9224;-2.1546,3.0264,2.2518;-.6709,3.4489,1.3834;-4.0129,2.8765,-.072;-3.9567,1.5484,1.087;-3.801,1.2273,-.6486;-1.5702,1.7552,-1.8578;-.3992,2.8146,-1.0479;-1.9963,3.4267,-1.4784;-.265,-1.9158,-1.1138;-2.4872,-.0565,1.9888;-2.4724,-1.2346,-2.5234;1.0057,1.2719,-1.6693;-5.2837,-2.094,.444;4.2544,-1.4569,.8805;3.3523,2.0235,-1.483; 0.4248569 0.1505391 0.1270384 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.87D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02085872966 -1742.02085873 1 1.736275778136e+03 -7.991692051211e+03 2.566135994736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. PT1335.900S Tue Jul 6 14:13:20 2021 -101.56565 -101.56507 -19.12310 -14.41817 -14.35569 -14.32202 -10.25598 -10.25366 -10.25177 -10.23968 -10.23435 -10.23335 -10.21393 -10.20361 -10.20180 -10.19808 -10.19679 -10.18526 -10.15400 -10.15007 -10.14927 -9.48031 -9.47961 -7.24484 -7.24416 -7.23525 -7.23475 -7.23451 -7.23410 -1.09970 -1.02608 -0.92732 -0.91974 -0.88533 -0.86899 -0.84171 -0.81914 -0.80014 -0.76290 -0.74732 -0.69156 -0.68297 -0.68212 -0.66309 -0.64208 -0.63301 -0.60919 -0.58835 -0.55615 -0.53765 -0.53417 -0.50475 -0.49757 -0.48952 -0.47848 -0.46675 -0.46375 -0.45091 -0.44840 -0.44415 -0.43522 -0.43111 -0.42020 -0.41185 -0.39211 -0.39047 -0.38363 -0.37552 -0.37404 -0.37122 -0.36266 -0.36059 -0.34739 -0.33521 -0.33216 -0.32939 -0.32586 -0.32503 -0.31293 -0.30240 -0.29421 -0.28220 -0.27740 -0.27026 -0.25180 -0.05506 -0.03897 -0.02246 -0.01104 -0.00326 0.00303 0.01194 0.01374 0.02187 0.02225 0.02320 0.03250 0.03600 0.04091 0.04497 0.04658 0.04781 0.05226 0.05846 0.06032 0.06560 0.06906 0.07274 0.07552 0.07982 0.08527 0.08856 0.09109 0.09411 0.10012 0.10208 0.10522 0.11231 0.11376 0.11584 0.11916 0.12191 0.12426 0.12585 0.13030 0.13364 0.13446 0.13806 0.14573 0.14762 0.14792 0.15348 0.15712 0.15944 0.16162 0.17055 0.17383 0.17633 0.17748 0.17943 0.18336 0.18470 0.18730 0.18926 0.19519 0.19654 0.20364 0.20518 0.20727 0.20748 0.21222 0.21280 0.21550 0.21944 0.22167 0.22680 0.22729 0.22960 0.23366 0.23447 0.23909 0.23977 0.24530 0.24720 0.25016 0.25108 0.25539 0.25801 0.26372 0.26609 0.26872 0.26925 0.27250 0.27570 0.27883 0.28088 0.28668 0.29056 0.29309 0.29917 0.30086 0.30354 0.30922 0.31302 0.31455 0.31671 0.31974 0.32260 0.32712 0.33597 0.34247 0.34798 0.35323 0.35732 0.36138 0.36473 0.37118 0.37815 0.38549 0.39725 0.40409 0.40887 0.41510 0.42216 0.42468 0.42898 0.43613 0.44289 0.45022 0.45714 0.46400 0.46762 0.47368 0.47864 0.48614 0.49561 0.50164 0.50681 0.51905 0.52384 0.53311 0.53994 0.55376 0.55820 0.56487 0.56852 0.57597 0.58072 0.58818 0.59040 0.59467 0.59847 0.60084 0.60436 0.61519 0.61895 0.62425 0.62958 0.63067 0.65059 0.65651 0.65842 0.66089 0.66482 0.66615 0.67826 0.68669 0.69060 0.69360 0.69675 0.70303 0.70831 0.71490 0.71844 0.72661 0.73130 0.73310 0.73954 0.74564 0.74979 0.75575 0.75838 0.76674 0.78305 0.78725 0.79140 0.79804 0.80344 0.81013 0.82139 0.83324 0.83667 0.84251 0.84957 0.85121 0.85772 0.86191 0.86502 0.87797 0.88159 0.88606 0.89071 0.90071 0.90555 0.91178 0.91367 0.91858 0.92575 0.93070 0.93629 0.93814 0.95237 0.95934 0.96352 0.97108 0.97419 0.97930 0.98839 1.00072 1.00658 1.02042 1.02526 1.03543 1.04838 1.06241 1.07436 1.07744 1.08468 1.10149 1.11019 1.12348 1.13260 1.14483 1.15393 1.16678 1.17124 1.18416 1.19295 1.20301 1.21207 1.23329 1.23808 1.25053 1.25294 1.26047 1.28204 1.29447 1.31564 1.32109 1.32558 1.33375 1.34415 1.35553 1.36913 1.39011 1.41243 1.42663 1.43058 1.46248 1.46662 1.47986 1.48477 1.49932 1.50181 1.51052 1.52549 1.53106 1.54791 1.55017 1.55832 1.56306 1.57021 1.58164 1.58383 1.59046 1.60183 1.60777 1.61447 1.62268 1.62649 1.64361 1.65854 1.66211 1.66984 1.68357 1.68921 1.69534 1.70052 1.70731 1.72693 1.73294 1.74419 1.75404 1.76514 1.76639 1.78080 1.78441 1.79121 1.79797 1.81690 1.82561 1.83545 1.83684 1.84644 1.85420 1.86100 1.87567 1.88433 1.89597 1.90792 1.91053 1.92549 1.93514 1.94095 1.95547 1.97055 1.97971 2.00345 2.00696 2.01949 2.02724 2.03178 2.03581 2.05082 2.06102 2.08103 2.08695 2.10587 2.12316 2.13222 2.14466 2.15607 2.17330 2.18778 2.20642 2.21233 2.24253 2.24948 2.25367 2.26761 2.27285 2.28064 2.30358 2.31270 2.33974 2.34450 2.35173 2.36392 2.37434 2.39176 2.41375 2.43220 2.44066 2.45450 2.45524 2.46703 2.46971 2.48835 2.49900 2.51521 2.52245 2.53949 2.54681 2.54883 2.55475 2.55720 2.56243 2.57426 2.57761 2.59597 2.59960 2.60471 2.60555 2.63314 2.64225 2.66211 2.66456 2.67939 2.68578 2.69963 2.70432 2.72564 2.73847 2.74327 2.75613 2.76535 2.77029 2.77508 2.78278 2.78499 2.80714 2.81989 2.82578 2.83817 2.84338 2.85523 2.85650 2.86262 2.87343 2.88667 2.90911 2.91918 2.93681 2.94768 2.96377 2.99406 3.01246 3.03143 3.05066 3.07273 3.07960 3.10035 3.12110 3.12619 3.13829 3.14563 3.15238 3.17170 3.18784 3.21702 3.23260 3.25950 3.27348 3.29242 3.30697 3.34614 3.35246 3.46215 3.47866 3.53639 3.55344 3.55725 3.60994 3.64056 3.67241 3.70897 3.73667 3.78821 3.79152 3.80249 3.81156 3.82759 3.83923 3.84533 3.86296 3.87537 3.91857 3.92631 3.93474 4.01372 4.05236 4.06122 4.13134 4.14828 4.19314 4.25914 4.30320 4.31273 4.41596 4.47701 4.67196 4.81383 4.82274 5.13988 5.19444 5.42088 5.43485 5.67248 9.76748 9.80522 23.48611 23.72479 23.81257 23.83420 23.87355 23.92925 23.93329 23.94782 23.98931 24.00279 24.01141 24.01577 24.06405 24.14453 24.25111 25.82509 25.88792 26.10848 26.26476 26.57267 26.72103 35.49330 35.53380 35.69304 49.96920 215.75825 215.80294 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.350459 0.384146 -0.287597 0.236654 -0.159096 -0.229805 0.713610 -0.607052 -0.593441 -0.715191 -0.608358 -0.764758 -0.639791 0.976973 0.006358 0.219813 -0.628914 -0.040824 -0.649101 -0.651073 0.661475 0.181328 0.153490 0.161632 0.147152 0.161269 0.172133 0.154033 0.152738 0.149477 0.162048 0.206000 0.283037 0.196325 0.179098 0.182248 0.199746 0.183761 -0.00000 0.8224 2.2890 -3.7981 4.5102 -153.7359 -139.9416 -146.2881 -5.2550 -3.8962 -5.5715 -7.0807 6.7136 0.3671 -5.2550 -3.8962 -5.5715 -5.1826 14.3699 -13.7433 12.6698 9.9958 58.6484 21.8416 -0.4751 2.6022 15.9004 -8188.6656 -2572.3515 -943.8023 -123.5745 -245.8768 -27.1354 -61.1711 -1.9328 -31.0748 -1758.8452 -1552.5997 -596.5433 -160.0156 -59.6256 -16.8336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Wavefunction diniconazole_E CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0208587 RMSD=2.280e-09 Dipole=0.4503267,-0.0883939,-1.7140818 Quadrupole=-5.6040798,0.2195001,5.3845798,-4.2838108,-1.2950884,-4.1125446 PG=C01 [X(C15H17Cl2N3O1)] 0 1.3857930408 -1.7770445192 2.4140088728 0 5.5911526445 0.3973228793 -0.2162427456 0 -1.7810261116 1.686799291 1.3051003474 0 -2.608577481 -0.8416827924 -0.0532194298 0 -3.5614832777 -0.4662530526 0.8494346089 0 -4.3644128789 -2.0671468411 -0.5188669765 0 -1.9087219033 2.0772174018 -1.1506331161 0 -1.2656059194 1.274287919 0.0268897752 0 -1.5841326786 3.563936093 -0.908608585 0 -3.4365857878 1.916864993 -1.2390180531 0 -1.2731928648 1.6410172142 -2.4801320335 0 -1.307920161 -0.2426225316 -0.0606771719 0 -0.2604946053 -1.0741413933 -0.0443296015 0 1.1635089652 -0.6865101534 -0.09081506 0 -3.1141508359 -1.7978884543 -0.8601412816 0 2.0235595112 -0.9828130373 0.9759936323 0 1.7255531385 -0.060510986 -1.2097515653 0 -4.5905557669 -1.2287734776 0.5290614335 0 3.3746413178 -0.6560884895 0.9571671194 0 3.0736491519 0.2773672955 -1.2630676743 0 3.8809709293 -0.0234226704 -0.1726268432 0 -0.2098255978 1.5483405202 0.0488732391 0 -1.9575510188 4.1702845615 -1.7393831119 0 -2.0475340472 3.9267013846 0.011551781 0 -0.5039312263 3.7265396556 -0.8317246446 0 -3.8280802168 2.6152927172 -1.9849336562 0 -3.9237796117 2.1437921369 -0.2881811446 0 -3.7336927251 0.9129694744 -1.5485414156 0 -1.4251170997 0.5757137129 -2.6772634256 0 -0.1995696718 1.8458855563 -2.4923791213 0 -1.7239298471 2.198776855 -3.3064512724 0 -0.4572220221 -2.1389570635 0.0479608564 0 -2.6260146124 1.2295461963 1.4519309571 0 -2.548772053 -2.2370943652 -1.6665688261 0 1.0933083567 0.148085296 -2.0615425029 0 -5.5255457008 -1.1791167821 1.065959766 0 4.0108953835 -0.884389647 1.801581808 0 3.4861016773 0.7597291201 -2.1398735522 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3858,-1.777,2.414;5.5912,.3973,-.2162;-1.781,1.6868,1.3051;-2.6086,-.8417,-.0532;-3.5615,-.4663,.8494;-4.3644,-2.0671,-.5189;-1.9087,2.0772,-1.1506;-1.2656,1.2743,.0269;-1.5841,3.5639,-.9086;-3.4366,1.9169,-1.239;-1.2732,1.641,-2.4801;-1.3079,-.2426,-.0607;-.2605,-1.0741,-.0443;1.1635,-.6865,-.0908;-3.1142,-1.7979,-.8601;2.0236,-.9828,.976;1.7256,-.0605,-1.2098;-4.5906,-1.2288,.5291;3.3746,-.6561,.9572;3.0736,.2774,-1.2631;3.881,-.0234,-.1726;-.2098,1.5483,.0489;-1.9576,4.1703,-1.7394;-2.0475,3.9267,.0116;-.5039,3.7265,-.8317;-3.8281,2.6153,-1.9849;-3.9238,2.1438,-.2882;-3.7337,.913,-1.5485;-1.4251,.5757,-2.6773;-.1996,1.8459,-2.4924;-1.7239,2.1988,-3.3065;-.4572,-2.139,.048;-2.626,1.2295,1.4519;-2.5488,-2.2371,-1.6666;1.0933,.1481,-2.0615;-5.5255,-1.1791,1.066;4.0109,-.8844,1.8016;3.4861,.7597,-2.1399; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF9/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 diniconazole_E CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1947.3123687010 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483662786 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.415824 0.000000 4.822513 7.637163 0.000000 4.787182 8.294413 2.987155 0.000000 5.351786 9.254846 2.830776 1.365196 0.000000 6.461485 10.260530 4.908447 2.191243 2.253843 0.000000 6.198051 7.742303 2.489851 3.195949 3.633336 4.858529 0.000000 4.694559 6.916887 1.438626 2.507453 2.996184 4.589732 1.563603 0.000000 6.956028 7.873470 2.909109 4.603331 4.821105 6.292134 1.540866 2.493813 0.000000 7.088364 9.211685 3.044067 3.114691 3.171196 4.153532 1.538796 2.593951 2.500719 0.000000 6.534980 7.334249 3.819421 3.719806 4.556630 5.210824 1.536794 2.533714 2.502796 2.509328 0.000000 3.966688 6.930436 2.410777 1.432005 2.440668 3.589007 2.632608 1.520025 3.909625 3.253166 3.066442 0.000000 3.041014 6.036268 3.428669 2.359578 3.473452 4.248928 3.724463 2.555473 4.900077 4.523379 3.785601 1.337457 0.000000 2.740952 4.560094 4.031311 3.775464 4.822669 5.713782 4.266147 3.123969 5.126852 5.408956 4.130827 2.511156 1.476552 0.000000 5.565069 9.000881 4.313762 1.349465 2.212693 1.323678 4.068647 3.693536 5.576062 3.747920 4.223691 2.514053 3.054949 4.486134 0.000000 1.762225 4.006735 4.659400 4.747198 5.610308 6.649555 5.417487 4.100477 6.102466 6.567160 5.449575 3.566697 2.503259 1.401985 5.516503 0.000000 4.024123 4.017404 4.655499 4.553294 5.688377 6.449155 4.216792 3.501143 4.917451 5.527979 3.674444 3.248922 2.515957 1.399924 5.153973 2.391010 0.000000 6.290499 10.337643 4.122652 2.101696 1.320252 1.360942 4.576372 4.191990 5.837426 3.788508 5.319383 3.477928 4.370597 5.812707 2.105599 6.633760 6.654438 0.000000 2.708219 2.720200 5.673719 6.070769 6.939558 8.003919 6.310920 5.111131 6.773416 7.605007 6.220457 4.809713 3.793676 2.447100 6.834526 1.390153 2.787426 7.997225 0.000000 4.537660 2.729113 5.670084 5.916393 7.002901 7.834242 5.298691 4.635405 5.711577 6.713545 4.715487 4.573214 3.798475 2.439646 6.538953 2.775633 1.390815 8.013752 2.427216 0.000000 3.998973 1.761718 6.096454 6.542022 7.525346 8.501944 6.236163 5.311413 6.578615 7.645165 5.887304 5.194725 4.274600 2.798388 7.249354 2.385317 2.392244 8.585569 1.390349 1.389714 0.000000 4.381558 5.920006 2.016420 3.387720 3.991628 5.536666 2.145874 1.090990 2.620709 3.493774 2.745033 2.103654 2.624627 2.626808 4.523125 3.500614 2.813935 5.209006 4.304986 3.757362 4.387951 0.000000 7.987449 8.575437 3.932905 5.327926 5.547257 6.796190 2.174843 3.461980 1.094206 2.741498 2.722912 4.765902 5.766906 6.003936 6.142465 7.055277 5.634305 6.420933 7.680985 6.379236 7.357326 3.623120 0.000000 7.077588 8.417716 2.600280 4.801714 4.721455 6.447906 2.188729 2.765311 1.092261 2.744601 3.468781 4.235033 5.310844 5.621654 5.887992 6.450371 5.623667 5.771802 7.162132 6.416293 7.126330 3.005855 1.770086 0.000000 6.662979 6.972270 3.218312 5.089623 5.454762 6.969075 2.189841 2.707565 1.095074 3.470054 2.767384 4.122519 4.870913 4.775386 6.110103 5.642168 4.410811 6.565620 6.119713 4.988179 5.807236 2.367805 1.770244 1.770280 0.000000 8.113433 9.837154 3.984577 4.143596 4.195312 4.935812 2.160907 3.523067 2.663400 1.094285 2.778828 4.268682 5.486851 6.277384 4.609883 7.480317 6.213186 4.656005 8.440207 7.322626 8.347260 4.285618 2.444826 2.979277 3.689814 0.000000 7.132065 9.674155 2.709018 3.270783 2.870151 4.240210 2.192878 2.814462 2.806365 1.092220 3.476067 3.548162 4.882030 5.824952 4.064417 6.837005 6.133776 3.533649 7.915628 7.307390 8.100883 3.776456 3.174699 2.605552 3.807347 1.763644 0.000000 7.010500 9.433645 3.543302 2.565283 2.771678 3.215452 2.200982 2.950252 3.472427 1.091734 2.729830 3.071401 4.274853 5.354053 2.864695 6.566066 5.555701 3.104466 7.698632 6.842908 7.794426 3.920851 3.714997 3.789407 4.342967 1.759901 1.771882 0.000000 6.273575 7.437505 4.149747 3.208613 4.252923 4.503648 2.195219 2.797480 3.476046 2.813049 1.093990 2.744072 3.318239 3.870905 3.433476 5.260101 3.533426 4.853524 6.145250 4.725236 5.898028 3.139229 3.752872 4.341227 3.765940 3.226985 3.796037 2.591771 0.000000 6.301717 6.388395 4.116693 4.356127 5.274103 6.045866 2.185177 2.794615 2.716071 3.471920 1.093063 3.391678 3.810934 3.746801 4.943286 4.997344 2.997596 6.153323 5.561855 3.832156 5.052363 2.558633 3.010039 3.743586 2.527305 3.743738 4.337854 3.775075 1.774679 0.000000 7.628971 8.142792 4.640236 4.539880 5.267862 5.739415 2.167136 3.489399 2.762762 2.699434 1.094104 4.082713 4.847172 5.196393 4.887789 6.519626 4.625955 5.888701 7.233542 5.557337 6.795141 3.738152 2.529254 3.754942 3.153843 2.519393 3.735280 2.963561 1.766211 1.763780 0.000000 3.020905 6.563944 4.239017 2.514257 3.616177 3.948745 4.617316 3.507730 5.891345 5.194479 4.620094 2.081243 1.086762 2.180741 2.828471 2.890016 3.265928 4.259617 4.208174 4.474871 4.831569 3.695588 6.726969 6.270776 5.931280 6.172377 5.520141 4.753771 3.966498 4.732725 5.627838 0.000000 5.104878 8.425986 0.971929 2.560424 2.028260 4.215953 2.829557 1.970649 3.479517 2.893206 4.178583 2.488501 3.625115 4.517945 3.840484 5.171034 5.261648 3.279397 6.309380 6.384671 6.822755 2.812147 4.390817 3.111909 3.994158 3.895805 2.355426 3.214033 4.349701 4.671733 4.939167 4.245186 0.000000 5.687140 8.677671 4.981686 2.133927 3.239095 2.154682 4.391940 4.104159 5.929333 4.269238 4.162780 2.845438 3.036500 4.320688 1.078369 5.427944 4.818304 3.163287 6.668613 6.172273 6.962313 4.768955 6.435010 6.407785 6.359502 5.028285 4.794034 3.367621 3.193117 4.782409 4.800680 2.706257 4.663540 0.000000 4.880802 4.868044 4.686547 4.326310 5.524336 6.088828 3.682865 3.345797 4.490655 4.932045 2.829203 3.149923 2.719516 2.141318 4.788830 3.372080 1.081108 6.396349 3.868305 2.139165 3.371718 2.848285 5.058618 5.332968 4.107184 5.505729 5.683206 4.914077 2.627631 2.177081 3.700266 3.476307 5.229476 4.371480 0.000000 7.066920 11.300893 4.721450 3.142472 2.100619 2.156039 5.347748 5.024535 6.475354 4.388824 6.213729 4.464829 5.381870 6.806191 3.147629 7.552193 7.681704 1.079320 8.916206 9.027285 9.557839 6.060558 7.015456 6.267194 7.272089 5.156247 3.929513 3.797786 5.822771 7.083674 6.706745 5.257901 3.789184 4.176986 7.439890 0.000000 2.839553 2.865592 6.356403 6.874557 7.643451 8.770928 7.247659 5.970836 7.644414 8.518054 7.254815 5.671831 4.657056 3.424607 7.660648 2.154249 3.869069 8.701889 1.081655 3.408839 2.157694 5.177321 8.585483 7.940741 6.969837 9.382698 8.746203 8.627425 7.193204 6.604583 8.275635 4.961169 6.974206 7.542355 4.949954 9.569311 0.000000 5.619997 2.874532 6.361599 6.638054 7.752899 8.499969 5.640788 5.247700 5.923417 7.076306 4.852147 5.320753 4.668123 3.418287 7.193223 3.857993 2.153474 8.735545 3.407143 1.082395 2.153905 4.367196 6.436275 6.729002 5.141360 7.547475 7.762135 7.245591 4.943958 3.858519 5.529574 5.360858 7.104911 6.754604 2.470972 9.759420 4.302744 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7309,-2.7539,.9933;5.6119,.8454,-.153;-1.6797,.4751,2.088;-2.48,-.9584,-.4075;-3.3796,-1.2182,.586;-4.2025,-1.8712,-1.4081;-2.0116,2.1319,.2593;-1.2422,.8728,.7765;-1.7444,3.2655,1.2682;-3.5319,1.9194,.1517;-1.4572,2.5479,-1.1123;-1.2151,-.3469,-.1301;-.1292,-.9616,-.6116;1.266,-.4947,-.4876;-2.9966,-1.3563,-1.5889;2.2179,-1.2531,.2085;1.7101,.6852,-1.0962;-4.3906,-1.7641,-.0644;3.5457,-.8581,.3246;3.0317,1.1081,-1.0026;3.9331,.3287,-.2874;-.2028,1.177,.9082;-2.2092,4.1937,.9224;-2.1546,3.0264,2.2518;-.6709,3.4489,1.3834;-4.0129,2.8765,-.072;-3.9567,1.5484,1.087;-3.801,1.2273,-.6486;-1.5702,1.7552,-1.8578;-.3992,2.8146,-1.0479;-1.9963,3.4267,-1.4784;-.265,-1.9158,-1.1138;-2.4872,-.0565,1.9888;-2.4724,-1.2346,-2.5234;1.0057,1.2719,-1.6693;-5.2837,-2.094,.444;4.2544,-1.4569,.8805;3.3523,2.0235,-1.483; 0.4248569 0.1505391 0.1270384 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.87D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02085872966 -1742.02085873 1 1.736275778136e+03 -7.991692051211e+03 2.566135994736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7556 260.71 0.5617 0.000 85 86 0.69259 -1741.84609338 2 Singlet-A 4.8334 256.52 0.0063 0.000 83 86 0.10461 84 86 -0.42800 84 88 0.11590 85 87 0.52258 3 Singlet-A 5.2836 234.66 0.0208 0.000 82 86 0.21436 83 86 0.57189 84 86 0.26695 85 87 0.12472 85 88 -0.14484 4 Singlet-A 5.3554 231.51 0.1083 0.000 82 86 0.46511 83 86 0.10566 84 86 -0.37131 85 87 -0.27069 85 88 0.16156 5 Singlet-A 5.5001 225.42 0.0721 0.000 82 86 0.38638 83 86 -0.26808 83 87 0.16428 84 86 0.23350 84 87 0.10646 84 88 0.10852 85 87 0.29665 85 88 0.23738 6 Singlet-A 5.6237 220.47 0.0350 0.000 81 86 0.12685 82 86 -0.16209 83 86 0.11575 84 87 -0.34231 85 88 0.39242 85 89 0.36451 7 Singlet-A 5.6516 219.38 0.0391 0.000 84 87 0.22927 84 88 -0.10866 85 88 -0.26680 85 89 0.55562 85 90 0.10131 8 Singlet-A 5.7712 214.83 0.0330 0.000 81 86 0.26828 81 87 -0.10194 82 86 -0.16025 82 87 -0.15346 83 86 0.14931 83 87 0.42229 84 86 -0.11160 84 87 0.20497 84 88 -0.22294 85 88 0.17883 9 Singlet-A 5.8079 213.48 0.0168 0.000 81 86 0.53366 83 87 -0.18339 84 88 0.14284 85 88 -0.18162 85 90 -0.24417 10 Singlet-A 5.8539 211.80 0.0056 0.000 80 86 0.63441 80 88 0.25987 PT49037.800S Tue Jul 6 15:04:54 2021 -101.56565 -101.56507 -19.12310 -14.41817 -14.35569 -14.32202 -10.25598 -10.25366 -10.25177 -10.23968 -10.23435 -10.23335 -10.21393 -10.20361 -10.20180 -10.19808 -10.19679 -10.18526 -10.15400 -10.15007 -10.14927 -9.48031 -9.47961 -7.24484 -7.24416 -7.23525 -7.23475 -7.23451 -7.23410 -1.09970 -1.02608 -0.92732 -0.91974 -0.88533 -0.86899 -0.84171 -0.81914 -0.80014 -0.76290 -0.74732 -0.69156 -0.68297 -0.68212 -0.66309 -0.64208 -0.63301 -0.60919 -0.58835 -0.55615 -0.53765 -0.53417 -0.50475 -0.49757 -0.48952 -0.47848 -0.46675 -0.46375 -0.45091 -0.44840 -0.44415 -0.43522 -0.43111 -0.42020 -0.41185 -0.39211 -0.39047 -0.38363 -0.37552 -0.37404 -0.37122 -0.36266 -0.36059 -0.34739 -0.33521 -0.33216 -0.32939 -0.32586 -0.32503 -0.31293 -0.30240 -0.29421 -0.28220 -0.27740 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1.35553 1.36913 1.39011 1.41243 1.42663 1.43058 1.46248 1.46662 1.47986 1.48477 1.49932 1.50181 1.51052 1.52549 1.53106 1.54791 1.55017 1.55832 1.56306 1.57021 1.58164 1.58383 1.59046 1.60183 1.60777 1.61447 1.62268 1.62649 1.64361 1.65854 1.66211 1.66984 1.68357 1.68921 1.69534 1.70052 1.70731 1.72693 1.73294 1.74419 1.75404 1.76514 1.76639 1.78080 1.78441 1.79121 1.79797 1.81690 1.82561 1.83545 1.83684 1.84644 1.85420 1.86100 1.87567 1.88433 1.89597 1.90792 1.91053 1.92549 1.93514 1.94095 1.95547 1.97055 1.97971 2.00345 2.00696 2.01949 2.02724 2.03178 2.03581 2.05082 2.06102 2.08103 2.08695 2.10587 2.12316 2.13222 2.14466 2.15607 2.17330 2.18778 2.20642 2.21233 2.24253 2.24948 2.25367 2.26761 2.27285 2.28064 2.30358 2.31270 2.33974 2.34450 2.35173 2.36392 2.37434 2.39176 2.41375 2.43220 2.44066 2.45450 2.45524 2.46703 2.46971 2.48835 2.49900 2.51521 2.52245 2.53949 2.54681 2.54883 2.55475 2.55720 2.56243 2.57426 2.57761 2.59597 2.59960 2.60471 2.60555 2.63314 2.64225 2.66211 2.66456 2.67939 2.68578 2.69963 2.70432 2.72564 2.73847 2.74327 2.75613 2.76535 2.77029 2.77508 2.78278 2.78499 2.80714 2.81989 2.82578 2.83817 2.84338 2.85523 2.85650 2.86262 2.87343 2.88667 2.90911 2.91918 2.93681 2.94768 2.96377 2.99406 3.01246 3.03143 3.05066 3.07273 3.07960 3.10035 3.12110 3.12619 3.13829 3.14563 3.15238 3.17170 3.18784 3.21702 3.23260 3.25950 3.27348 3.29242 3.30697 3.34614 3.35246 3.46215 3.47866 3.53639 3.55344 3.55725 3.60994 3.64056 3.67241 3.70897 3.73667 3.78821 3.79152 3.80249 3.81156 3.82759 3.83923 3.84533 3.86296 3.87537 3.91857 3.92631 3.93474 4.01372 4.05236 4.06122 4.13134 4.14828 4.19314 4.25914 4.30320 4.31273 4.41596 4.47701 4.67196 4.81383 4.82274 5.13988 5.19444 5.42088 5.43485 5.67248 9.76748 9.80522 23.48611 23.72479 23.81257 23.83420 23.87355 23.92925 23.93329 23.94782 23.98931 24.00279 24.01141 24.01577 24.06405 24.14453 24.25111 25.82509 25.88792 26.10848 26.26476 26.57267 26.72103 35.49330 35.53380 35.69304 49.96920 215.75825 215.80294 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.350459 0.384146 -0.287597 0.236654 -0.159096 -0.229805 0.713610 -0.607051 -0.593441 -0.715191 -0.608358 -0.764758 -0.639791 0.976973 0.006358 0.219813 -0.628914 -0.040824 -0.649101 -0.651073 0.661475 0.181328 0.153490 0.161632 0.147152 0.161269 0.172133 0.154033 0.152738 0.149477 0.162048 0.206000 0.283037 0.196325 0.179098 0.182248 0.199746 0.183761 -0.00000 0.8224 2.2890 -3.7981 4.5102 -153.7359 -139.9416 -146.2881 -5.2550 -3.8962 -5.5715 -7.0807 6.7136 0.3671 -5.2550 -3.8962 -5.5715 -5.1826 14.3699 -13.7433 12.6698 9.9958 58.6484 21.8416 -0.4751 2.6022 15.9004 -8188.6656 -2572.3515 -943.8023 -123.5745 -245.8768 -27.1354 -61.1711 -1.9328 -31.0748 -1758.8452 -1552.5997 -596.5433 -160.0156 -59.6256 -16.8336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Electronic spectrum diniconazole_E CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0208587 RMSD=2.111e-09 PG=C01 [X(C15H17Cl2N3O1)] 0 1.3857930408 -1.7770445192 2.4140088728 0 5.5911526445 0.3973228793 -0.2162427456 0 -1.7810261116 1.686799291 1.3051003474 0 -2.608577481 -0.8416827924 -0.0532194298 0 -3.5614832777 -0.4662530526 0.8494346089 0 -4.3644128789 -2.0671468411 -0.5188669765 0 -1.9087219033 2.0772174018 -1.1506331161 0 -1.2656059194 1.274287919 0.0268897752 0 -1.5841326786 3.563936093 -0.908608585 0 -3.4365857878 1.916864993 -1.2390180531 0 -1.2731928648 1.6410172142 -2.4801320335 0 -1.307920161 -0.2426225316 -0.0606771719 0 -0.2604946053 -1.0741413933 -0.0443296015 0 1.1635089652 -0.6865101534 -0.09081506 0 -3.1141508359 -1.7978884543 -0.8601412816 0 2.0235595112 -0.9828130373 0.9759936323 0 1.7255531385 -0.060510986 -1.2097515653 0 -4.5905557669 -1.2287734776 0.5290614335 0 3.3746413178 -0.6560884895 0.9571671194 0 3.0736491519 0.2773672955 -1.2630676743 0 3.8809709293 -0.0234226704 -0.1726268432 0 -0.2098255978 1.5483405202 0.0488732391 0 -1.9575510188 4.1702845615 -1.7393831119 0 -2.0475340472 3.9267013846 0.011551781 0 -0.5039312263 3.7265396556 -0.8317246446 0 -3.8280802168 2.6152927172 -1.9849336562 0 -3.9237796117 2.1437921369 -0.2881811446 0 -3.7336927251 0.9129694744 -1.5485414156 0 -1.4251170997 0.5757137129 -2.6772634256 0 -0.1995696718 1.8458855563 -2.4923791213 0 -1.7239298471 2.198776855 -3.3064512724 0 -0.4572220221 -2.1389570635 0.0479608564 0 -2.6260146124 1.2295461963 1.4519309571 0 -2.548772053 -2.2370943652 -1.6665688261 0 1.0933083567 0.148085296 -2.0615425029 0 -5.5255457008 -1.1791167821 1.065959766 0 4.0108953835 -0.884389647 1.801581808 0 3.4861016773 0.7597291201 -2.1398735522 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3858,-1.777,2.414;5.5912,.3973,-.2162;-1.781,1.6868,1.3051;-2.6086,-.8417,-.0532;-3.5615,-.4663,.8494;-4.3644,-2.0671,-.5189;-1.9087,2.0772,-1.1506;-1.2656,1.2743,.0269;-1.5841,3.5639,-.9086;-3.4366,1.9169,-1.239;-1.2732,1.641,-2.4801;-1.3079,-.2426,-.0607;-.2605,-1.0741,-.0443;1.1635,-.6865,-.0908;-3.1142,-1.7979,-.8601;2.0236,-.9828,.976;1.7256,-.0605,-1.2098;-4.5906,-1.2288,.5291;3.3746,-.6561,.9572;3.0736,.2774,-1.2631;3.881,-.0234,-.1726;-.2098,1.5483,.0489;-1.9576,4.1703,-1.7394;-2.0475,3.9267,.0116;-.5039,3.7265,-.8317;-3.8281,2.6153,-1.9849;-3.9238,2.1438,-.2882;-3.7337,.913,-1.5485;-1.4251,.5757,-2.6773;-.1996,1.8459,-2.4924;-1.7239,2.1988,-3.3065;-.4572,-2.139,.048;-2.626,1.2295,1.4519;-2.5488,-2.2371,-1.6666;1.0933,.1481,-2.0615;-5.5255,-1.1791,1.066;4.0109,-.8844,1.8016;3.4861,.7597,-2.1399; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF9/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diniconazole_E CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1114 A 988 A 988 1439 1114 85 85 1947.3123687010 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483662786 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.415824 0.000000 4.822513 7.637163 0.000000 4.787182 8.294413 2.987155 0.000000 5.351786 9.254846 2.830776 1.365196 0.000000 6.461485 10.260530 4.908447 2.191243 2.253843 0.000000 6.198051 7.742303 2.489851 3.195949 3.633336 4.858529 0.000000 4.694559 6.916887 1.438626 2.507453 2.996184 4.589732 1.563603 0.000000 6.956028 7.873470 2.909109 4.603331 4.821105 6.292134 1.540866 2.493813 0.000000 7.088364 9.211685 3.044067 3.114691 3.171196 4.153532 1.538796 2.593951 2.500719 0.000000 6.534980 7.334249 3.819421 3.719806 4.556630 5.210824 1.536794 2.533714 2.502796 2.509328 0.000000 3.966688 6.930436 2.410777 1.432005 2.440668 3.589007 2.632608 1.520025 3.909625 3.253166 3.066442 0.000000 3.041014 6.036268 3.428669 2.359578 3.473452 4.248928 3.724463 2.555473 4.900077 4.523379 3.785601 1.337457 0.000000 2.740952 4.560094 4.031311 3.775464 4.822669 5.713782 4.266147 3.123969 5.126852 5.408956 4.130827 2.511156 1.476552 0.000000 5.565069 9.000881 4.313762 1.349465 2.212693 1.323678 4.068647 3.693536 5.576062 3.747920 4.223691 2.514053 3.054949 4.486134 0.000000 1.762225 4.006735 4.659400 4.747198 5.610308 6.649555 5.417487 4.100477 6.102466 6.567160 5.449575 3.566697 2.503259 1.401985 5.516503 0.000000 4.024123 4.017404 4.655499 4.553294 5.688377 6.449155 4.216792 3.501143 4.917451 5.527979 3.674444 3.248922 2.515957 1.399924 5.153973 2.391010 0.000000 6.290499 10.337643 4.122652 2.101696 1.320252 1.360942 4.576372 4.191990 5.837426 3.788508 5.319383 3.477928 4.370597 5.812707 2.105599 6.633760 6.654438 0.000000 2.708219 2.720200 5.673719 6.070769 6.939558 8.003919 6.310920 5.111131 6.773416 7.605007 6.220457 4.809713 3.793676 2.447100 6.834526 1.390153 2.787426 7.997225 0.000000 4.537660 2.729113 5.670084 5.916393 7.002901 7.834242 5.298691 4.635405 5.711577 6.713545 4.715487 4.573214 3.798475 2.439646 6.538953 2.775633 1.390815 8.013752 2.427216 0.000000 3.998973 1.761718 6.096454 6.542022 7.525346 8.501944 6.236163 5.311413 6.578615 7.645165 5.887304 5.194725 4.274600 2.798388 7.249354 2.385317 2.392244 8.585569 1.390349 1.389714 0.000000 4.381558 5.920006 2.016420 3.387720 3.991628 5.536666 2.145874 1.090990 2.620709 3.493774 2.745033 2.103654 2.624627 2.626808 4.523125 3.500614 2.813935 5.209006 4.304986 3.757362 4.387951 0.000000 7.987449 8.575437 3.932905 5.327926 5.547257 6.796190 2.174843 3.461980 1.094206 2.741498 2.722912 4.765902 5.766906 6.003936 6.142465 7.055277 5.634305 6.420933 7.680985 6.379236 7.357326 3.623120 0.000000 7.077588 8.417716 2.600280 4.801714 4.721455 6.447906 2.188729 2.765311 1.092261 2.744601 3.468781 4.235033 5.310844 5.621654 5.887992 6.450371 5.623667 5.771802 7.162132 6.416293 7.126330 3.005855 1.770086 0.000000 6.662979 6.972270 3.218312 5.089623 5.454762 6.969075 2.189841 2.707565 1.095074 3.470054 2.767384 4.122519 4.870913 4.775386 6.110103 5.642168 4.410811 6.565620 6.119713 4.988179 5.807236 2.367805 1.770244 1.770280 0.000000 8.113433 9.837154 3.984577 4.143596 4.195312 4.935812 2.160907 3.523067 2.663400 1.094285 2.778828 4.268682 5.486851 6.277384 4.609883 7.480317 6.213186 4.656005 8.440207 7.322626 8.347260 4.285618 2.444826 2.979277 3.689814 0.000000 7.132065 9.674155 2.709018 3.270783 2.870151 4.240210 2.192878 2.814462 2.806365 1.092220 3.476067 3.548162 4.882030 5.824952 4.064417 6.837005 6.133776 3.533649 7.915628 7.307390 8.100883 3.776456 3.174699 2.605552 3.807347 1.763644 0.000000 7.010500 9.433645 3.543302 2.565283 2.771678 3.215452 2.200982 2.950252 3.472427 1.091734 2.729830 3.071401 4.274853 5.354053 2.864695 6.566066 5.555701 3.104466 7.698632 6.842908 7.794426 3.920851 3.714997 3.789407 4.342967 1.759901 1.771882 0.000000 6.273575 7.437505 4.149747 3.208613 4.252923 4.503648 2.195219 2.797480 3.476046 2.813049 1.093990 2.744072 3.318239 3.870905 3.433476 5.260101 3.533426 4.853524 6.145250 4.725236 5.898028 3.139229 3.752872 4.341227 3.765940 3.226985 3.796037 2.591771 0.000000 6.301717 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5.822771 7.083674 6.706745 5.257901 3.789184 4.176986 7.439890 0.000000 2.839553 2.865592 6.356403 6.874557 7.643451 8.770928 7.247659 5.970836 7.644414 8.518054 7.254815 5.671831 4.657056 3.424607 7.660648 2.154249 3.869069 8.701889 1.081655 3.408839 2.157694 5.177321 8.585483 7.940741 6.969837 9.382698 8.746203 8.627425 7.193204 6.604583 8.275635 4.961169 6.974206 7.542355 4.949954 9.569311 0.000000 5.619997 2.874532 6.361599 6.638054 7.752899 8.499969 5.640788 5.247700 5.923417 7.076306 4.852147 5.320753 4.668123 3.418287 7.193223 3.857993 2.153474 8.735545 3.407143 1.082395 2.153905 4.367196 6.436275 6.729002 5.141360 7.547475 7.762135 7.245591 4.943958 3.858519 5.529574 5.360858 7.104911 6.754604 2.470972 9.759420 4.302744 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7309,-2.7539,.9933;5.6119,.8454,-.153;-1.6797,.4751,2.088;-2.48,-.9584,-.4075;-3.3796,-1.2182,.586;-4.2025,-1.8712,-1.4081;-2.0116,2.1319,.2593;-1.2422,.8728,.7765;-1.7444,3.2655,1.2682;-3.5319,1.9194,.1517;-1.4572,2.5479,-1.1123;-1.2151,-.3469,-.1301;-.1292,-.9616,-.6116;1.266,-.4947,-.4876;-2.9966,-1.3563,-1.5889;2.2179,-1.2531,.2085;1.7101,.6852,-1.0962;-4.3906,-1.7641,-.0644;3.5457,-.8581,.3246;3.0317,1.1081,-1.0026;3.9331,.3287,-.2874;-.2028,1.177,.9082;-2.2092,4.1937,.9224;-2.1546,3.0264,2.2518;-.6709,3.4489,1.3834;-4.0129,2.8765,-.072;-3.9567,1.5484,1.087;-3.801,1.2273,-.6486;-1.5702,1.7552,-1.8578;-.3992,2.8146,-1.0479;-1.9963,3.4267,-1.4784;-.265,-1.9158,-1.1138;-2.4872,-.0565,1.9888;-2.4724,-1.2346,-2.5234;1.0057,1.2719,-1.6693;-5.2837,-2.094,.444;4.2544,-1.4569,.8805;3.3523,2.0235,-1.483; 0.4248569 0.1505391 0.1270384 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= 988 RedAO= T EigKep= 1.16D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 6.43D-07 NBFU= 984 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= 1091 1091 1091 1091 1091 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02571529209 -1742.08544028180 -0.059724989714 -1742.08534483054 0.000095451260 -1742.08580386480 -0.000459034260 -1742.08585045490 -0.000046590098 -1742.08585458816 -0.000004133261 -1742.08585559673 -0.000001008570 -1742.08585562580 -0.000000029067 -1742.08585563287 -0.000000007074 -1742.08585563292 -0.000000000046 -1742.08585563313 -0.000000000213 -1742.08585563306 0.000000000069 -1742.08585563 12 1.735993647955e+03 -7.991844714513e+03 2.566505791316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 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. 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6.51777 6.54479 6.68690 7.09442 7.11765 7.14260 7.17016 7.18427 7.18701 7.20086 7.24119 7.25032 7.26286 7.26547 7.27524 7.28218 7.28933 7.29905 7.33645 7.33953 7.35529 7.36312 7.37080 7.37606 7.38993 7.40522 7.41178 7.42633 7.43299 7.44802 7.45538 7.48407 7.51370 7.55471 7.57041 7.58064 7.60973 7.62469 7.63688 7.65072 7.66428 7.68128 7.69887 7.75377 7.79643 7.81504 7.83382 7.84525 7.86142 7.88124 7.90402 7.91058 7.93206 7.95353 7.96214 7.98656 8.00510 8.01531 8.02548 8.03292 8.03481 8.13928 8.16725 8.24288 8.24973 8.25777 8.28739 8.31864 8.36996 8.39661 8.40574 8.43748 8.51117 8.59583 8.69900 8.74824 8.82348 8.89306 9.34147 10.02328 10.07945 10.19896 10.44269 10.51831 10.54944 10.56435 10.57877 10.67999 10.71201 10.78073 10.92473 10.98485 11.10071 11.30731 11.49420 12.29744 14.47233 14.53356 14.57926 14.88401 15.09050 24.01672 24.32236 24.42769 24.42895 24.45004 24.49323 24.54205 24.91507 24.96756 24.98334 25.14873 25.33619 25.39045 25.73106 25.78154 26.02199 26.16838 27.02103 27.22738 28.10454 28.38941 36.18732 36.22204 36.32910 50.30097 216.02943 216.10017 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.521038 -0.328389 -0.793554 -0.328356 -0.640193 -0.949245 -0.661514 0.783414 -0.259017 -0.585908 -0.447312 0.407403 -0.406539 0.755664 0.464896 0.768251 -0.246270 0.502472 -0.804937 -0.964182 1.235620 0.158729 0.152933 0.153999 0.154045 0.153467 0.158500 0.153795 0.161537 0.180846 0.150449 0.174421 0.308097 0.231503 0.186003 0.202774 0.167915 0.169719 -0.00000 0.8134 2.2450 -3.6841 4.3903 -153.6055 -139.7451 -145.5375 -5.1964 -3.9200 -5.3244 -7.3095 6.5509 0.7586 -5.1964 -3.9200 -5.3244 -6.0458 13.4835 -12.7335 12.7464 8.9344 57.5381 21.6861 -0.6937 2.4490 15.8482 -8180.6657 -2570.9477 -939.0361 -122.4831 -243.4395 -25.1316 -59.6189 -2.3586 -29.7333 -1755.4660 -1546.5588 -595.8059 -156.7168 -58.8622 -16.2689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Single Point diniconazole_E CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0858556 RMSD=5.341e-09 Dipole=0.4437432,-0.0779694,-1.6674642 Quadrupole=-5.7658408,0.389194,5.3766467,-4.2601947,-1.3327622,-3.8468384 PG=C01 [X(C15H17Cl2N3O1)] 0 1.3857930408 -1.7770445192 2.4140088728 0 5.5911526445 0.3973228793 -0.2162427456 0 -1.7810261116 1.686799291 1.3051003474 0 -2.608577481 -0.8416827924 -0.0532194298 0 -3.5614832777 -0.4662530526 0.8494346089 0 -4.3644128789 -2.0671468411 -0.5188669765 0 -1.9087219033 2.0772174018 -1.1506331161 0 -1.2656059194 1.274287919 0.0268897752 0 -1.5841326786 3.563936093 -0.908608585 0 -3.4365857878 1.916864993 -1.2390180531 0 -1.2731928648 1.6410172142 -2.4801320335 0 -1.307920161 -0.2426225316 -0.0606771719 0 -0.2604946053 -1.0741413933 -0.0443296015 0 1.1635089652 -0.6865101534 -0.09081506 0 -3.1141508359 -1.7978884543 -0.8601412816 0 2.0235595112 -0.9828130373 0.9759936323 0 1.7255531385 -0.060510986 -1.2097515653 0 -4.5905557669 -1.2287734776 0.5290614335 0 3.3746413178 -0.6560884895 0.9571671194 0 3.0736491519 0.2773672955 -1.2630676743 0 3.8809709293 -0.0234226704 -0.1726268432 0 -0.2098255978 1.5483405202 0.0488732391 0 -1.9575510188 4.1702845615 -1.7393831119 0 -2.0475340472 3.9267013846 0.011551781 0 -0.5039312263 3.7265396556 -0.8317246446 0 -3.8280802168 2.6152927172 -1.9849336562 0 -3.9237796117 2.1437921369 -0.2881811446 0 -3.7336927251 0.9129694744 -1.5485414156 0 -1.4251170997 0.5757137129 -2.6772634256 0 -0.1995696718 1.8458855563 -2.4923791213 0 -1.7239298471 2.198776855 -3.3064512724 0 -0.4572220221 -2.1389570635 0.0479608564 0 -2.6260146124 1.2295461963 1.4519309571 0 -2.548772053 -2.2370943652 -1.6665688261 0 1.0933083567 0.148085296 -2.0615425029 0 -5.5255457008 -1.1791167821 1.065959766 0 4.0108953835 -0.884389647 1.801581808 0 3.4861016773 0.7597291201 -2.1398735522