Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF14 octanol EM64L-G16RevC.01 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 110 110 616 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C10H14Cl6N4O2)] C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 420.8506 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3123,.2927,.9314;3.6135,1.8213,-.8125;2.9666,1.5836,1.9771;-3.5892,1.0563,-2.0357;-5.4022,.0113,-.0838;-3.3303,1.835,.7248;4.0725,-3.1314,.1775;-3.8341,-3.3129,.5526;1.3969,-.4583,.2441;-1.4224,-.3784,.1001;3.3735,-1.218,-.8417;-3.1019,-1.7832,-.9681;-.7495,-1.1828,1.1104;.5987,-.5723,1.445;-.6145,-.3068,-1.1056;.7413,.3046,-.7933;2.8073,-.5795,.3162;-2.8034,-.7193,-.0441;3.6268,.7266,.5839;-3.717,.5,-.3525;3.9489,-2.4349,-.8096;-3.5785,-2.9853,-.5884;-.6115,-2.2247,.7837;-1.3527,-1.1986,2.0196;-.4569,-1.299,-1.5543;-1.093,.3217,-1.8537;1.1091,-1.2141,2.165;.4269,.396,1.9303;.6031,1.357,-.5112;1.326,.2893,-1.7129;3.0319,-1.2163,1.1746;-3.1494,-1.054,.9355;3.3363,-.7532,-1.7361;-2.916,-1.6533,-1.9515;4.3072,-2.7399,-1.8023;-3.7145,-3.6585,-1.4461; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2837401/Gau-6468.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2837401/" chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/octanol/CONF14/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 triforine_RS CONF14 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7749 1.7744 1.7639 1.7773 1.7751 1.7585 1.2144 1.2144 1.4465 1.445 1.4174 1.4562 1.453 1.4297 1.4385 1.3465 1.0086 1.4405 1.3477 1.0092 1.5173 1.1007 1.0912 1.0912 1.0967 1.5197 1.1003 1.0879 1.0982 1.0899 1.5649 1.0922 1.5545 1.0914 1.0986 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 112.7852 120.0079 122.2138 110.2438 112.6189 117.7184 123.3817 119.6536 116.9587 123.4618 119.4631 117.0282 109.9595 112.0152 109.306 109.5702 108.2572 107.6334 109.8109 109.6331 112.5993 108.9341 108.2789 107.4942 110.2024 111.934 110.7641 108.5913 107.5346 107.6675 109.8693 112.2495 110.7901 109.0257 107.4344 107.3179 112.8744 117.2874 107.1244 107.5769 107.0319 104.1509 116.1623 113.6232 106.7913 109.2839 106.4699 103.4298 108.1797 108.6359 109.0721 108.6087 112.1071 110.1576 107.3261 109.068 113.0273 108.9684 108.181 110.1593 125.5357 122.8279 111.6363 125.4349 122.8273 111.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 56.3793 176.0286 -64.3544 -148.074 -28.4247 91.1923 -55.9874 65.5031 -174.5405 149.08 -89.4296 30.5268 145.328 -88.7673 27.7705 -61.4853 64.4194 -179.0428 59.3959 -62.6932 178.1065 -166.9173 70.9936 -48.2067 -59.1057 61.8518 -177.9773 169.8354 -69.207 50.9638 -87.4581 144.4842 31.1082 42.5096 -85.5481 161.0759 -112.1265 116.9085 5.4854 66.9471 -64.0179 -175.4411 -0.6303 179.4456 -179.7271 0.3489 112.1847 -117.659 -6.5572 -65.2506 64.9057 176.0075 1.309 -178.6272 178.8022 -1.134 -57.1066 -177.1819 66.2025 66.4228 -53.6525 -170.2682 -176.4598 63.4649 -53.1508 56.5229 -66.8777 177.1252 -66.414 170.1854 54.1884 177.3491 53.9485 -62.0485 169.557 -70.6575 50.4075 -61.9647 57.8208 178.8858 51.4092 171.1948 -67.7402 75.9021 -165.4003 -46.3863 -55.6175 63.0801 -177.9059 -168.7185 -50.0209 68.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 1006 638 2988.3882097997 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.55D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 26 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00318 0.00595 0.00716 0.00802 0.00914 0.01065 0.01221 0.01472 0.01565 0.01615 0.01884 0.02368 0.02396 0.02473 0.03099 0.04378 0.04963 0.05162 0.05470 0.05651 0.05769 0.05877 0.05945 0.06094 0.06305 0.06346 0.06716 0.07257 0.07473 0.08181 0.08360 0.08718 0.08916 0.08976 0.09044 0.09135 0.09348 0.09552 0.09698 0.09994 0.10274 0.12712 0.15317 0.15813 0.15998 0.16038 0.16112 0.16790 0.19295 0.20668 0.20987 0.21544 0.21863 0.22049 0.22089 0.22456 0.22739 0.23126 0.23726 0.24515 0.25587 0.26300 0.26398 0.26950 0.27607 0.28362 0.28770 0.28802 0.29403 0.29709 0.30258 0.31541 0.32958 0.33381 0.33662 0.33768 0.33837 0.33875 0.34102 0.34209 0.34441 0.34692 0.34816 0.34883 0.35060 0.35264 0.36768 0.37153 0.38506 0.39392 0.40029 0.40433 0.43264 0.46361 0.47120 0.48554 0.53019 0.55454 0.56201 0.97243 0.97914 -2.71820483e-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 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 3.43176 3.41890 3.39655 3.41554 3.41781 3.40002 2.31667 2.31567 2.76409 2.75966 2.69744 2.77946 2.77239 2.73179 2.74670 2.55568 1.91104 2.74199 2.55837 1.91208 2.88044 2.08148 2.06307 2.06354 2.07506 2.88578 2.08067 2.05936 2.07769 2.06110 2.99701 2.06015 2.96379 2.05980 2.07928 2.07925 1.96923 2.08323 2.12112 1.93385 1.98194 2.04377 2.14617 2.08580 2.04921 2.15050 2.08597 2.04622 1.91420 1.93941 1.90368 1.91731 1.89653 1.89203 1.91468 1.90721 1.95175 1.91008 1.89113 1.88847 1.92216 1.93749 1.92389 1.90167 1.88775 1.88981 1.91542 1.94809 1.92182 1.90678 1.88505 1.88536 1.96119 2.06058 1.87403 1.87829 1.86274 1.81194 2.01897 1.94363 1.90002 1.91999 1.85125 1.81639 1.89078 1.89373 1.90067 1.89532 1.96189 1.92011 1.89696 1.90303 1.95290 1.89488 1.90988 1.90532 2.18683 2.13478 1.96157 2.18642 2.13625 1.96051 0.99347 3.08756 -1.10524 -2.62630 -0.53221 1.55817 -0.98220 1.13432 -3.05500 2.64929 -1.51738 0.57648 2.55188 -1.52911 0.50886 -1.11053 1.09168 3.12964 1.03385 -1.08939 3.10898 -2.90702 1.25293 -0.83189 -1.02662 1.08104 -3.10822 2.94529 -1.23023 0.86370 -1.85896 2.21530 0.22258 0.43038 -1.77854 2.51192 -1.89039 2.09528 0.15935 1.18128 -1.11624 -3.05216 -0.03969 3.10600 -3.11273 0.03295 1.95664 -2.10573 -0.15146 -1.15043 1.07038 3.02466 0.02148 -3.12039 3.12929 -0.01258 -0.99671 -3.08906 1.13848 1.13972 -0.95262 -3.00827 -3.07625 1.11460 -0.94105 0.98040 -1.16078 3.07575 -1.14862 2.99338 0.94672 3.08389 0.94270 -1.10395 2.95769 -1.23016 0.88429 -1.08370 1.01163 3.12608 0.88672 2.98206 -1.18668 1.12605 -3.05359 -0.98204 -1.13611 0.96744 3.03899 -3.11291 -1.00936 1.06218 0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 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 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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0.00000 -0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00003 -0.00009 -0.00013 -0.00010 -0.00014 -0.00017 -0.00014 -0.00004 -0.00004 -0.00006 0.00006 0.00005 0.00004 0.00007 0.00004 0.00003 -0.00005 -0.00008 -0.00008 0.00000 -0.00004 -0.00002 0.00012 0.00008 0.00010 0.00015 0.00017 0.00015 -0.00009 -0.00006 -0.00009 -0.00012 -0.00007 0.00011 0.00016 0.00007 0.00009 0.00010 0.00003 0.00005 0.00006 0.00005 -0.00010 0.00009 -0.00006 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00003 -0.00006 -0.00006 -0.00004 -0.00002 -0.00002 -0.00001 -0.00013 -0.00014 -0.00014 -0.00018 -0.00019 -0.00019 -0.00015 -0.00016 -0.00016 -0.00010 -0.00009 -0.00006 -0.00012 -0.00011 -0.00008 -0.00013 -0.00012 -0.00009 0.00001 0.00003 -0.00004 0.00010 -0.00001 -0.00006 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00005 -0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00005 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00006 0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00003 0.00003 0.00000 -0.00005 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00005 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 -0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00006 0.00001 0.00003 -0.00006 -0.00011 -0.00008 -0.00004 -0.00002 -0.00001 0.00007 0.00009 0.00009 -0.00010 -0.00012 -0.00010 -0.00022 -0.00024 -0.00022 -0.00010 -0.00010 -0.00011 -0.00003 -0.00003 -0.00004 0.00012 0.00010 0.00010 0.00004 0.00002 0.00002 0.00016 0.00008 0.00013 0.00026 0.00018 0.00023 0.00031 0.00030 0.00029 0.00027 0.00026 0.00025 -0.00006 0.00002 -0.00002 0.00006 0.00009 0.00014 0.00013 0.00033 0.00038 0.00036 0.00014 0.00005 -0.00009 -0.00017 0.00002 0.00004 0.00004 0.00005 0.00007 0.00007 0.00002 0.00003 0.00003 -0.00006 -0.00008 -0.00007 -0.00009 -0.00010 -0.00009 -0.00004 -0.00006 -0.00005 -0.00014 -0.00018 -0.00016 -0.00018 -0.00022 -0.00020 -0.00016 -0.00019 -0.00018 -0.00004 -0.00002 -0.00000 -0.00010 -0.00008 -0.00006 -0.00009 -0.00007 -0.00005 3.43176 3.41893 3.39650 3.41564 3.41779 3.39996 2.31667 2.31566 2.76409 2.75965 2.69747 2.77943 2.77235 2.73177 2.74666 2.55569 1.91105 2.74198 2.55838 1.91208 2.88045 2.08149 2.06307 2.06354 2.07506 2.88580 2.08067 2.05936 2.07770 2.06110 2.99699 2.06016 2.96385 2.05980 2.07927 2.07925 1.96922 2.08323 2.12107 1.93391 1.98195 2.04376 2.14615 2.08580 2.04923 2.15051 2.08597 2.04620 1.91423 1.93943 1.90368 1.91728 1.89652 1.89202 1.91467 1.90723 1.95176 1.91004 1.89115 1.88847 1.92219 1.93752 1.92389 1.90162 1.88774 1.88980 1.91542 1.94810 1.92183 1.90679 1.88502 1.88536 1.96114 2.06062 1.87402 1.87828 1.86277 1.81194 2.01898 1.94362 1.90000 1.92004 1.85124 1.81636 1.89075 1.89374 1.90067 1.89532 1.96190 1.92013 1.89697 1.90299 1.95291 1.89488 1.90990 1.90534 2.18683 2.13478 1.96156 2.18643 2.13625 1.96050 0.99353 3.08757 -1.10521 -2.62636 -0.53232 1.55809 -0.98223 1.13431 -3.05501 2.64936 -1.51729 0.57657 2.55178 -1.52923 0.50876 -1.11074 1.09144 3.12942 1.03375 -1.08949 3.10887 -2.90705 1.25290 -0.83193 -1.02650 1.08114 -3.10811 2.94533 -1.23022 0.86372 -1.85880 2.21538 0.22271 0.43064 -1.77836 2.51215 -1.89008 2.09558 0.15964 1.18156 -1.11597 -3.05191 -0.03974 3.10602 -3.11276 0.03301 1.95674 -2.10559 -0.15133 -1.15010 1.07076 3.02502 0.02162 -3.12034 3.12920 -0.01276 -0.99669 -3.08902 1.13852 1.13977 -0.95255 -3.00820 -3.07623 1.11463 -0.94102 0.98034 -1.16086 3.07568 -1.14871 2.99328 0.94663 3.08384 0.94264 -1.10400 2.95755 -1.23034 0.88413 -1.08388 1.01142 3.12588 0.88657 2.98187 -1.18685 1.12601 -3.05361 -0.98204 -1.13620 0.96736 3.03893 -3.11300 -1.00944 1.06213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.000940 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.356448e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.816 1.8092 1.7974 1.8074 1.8086 1.7992 1.2259 1.2254 1.4627 1.4604 1.4274 1.4708 1.4671 1.4456 1.4535 1.3524 1.0113 1.451 1.3538 1.0118 1.5243 1.1015 1.0917 1.092 1.0981 1.5271 1.101 1.0898 1.0995 1.0907 1.5859 1.0902 1.5684 1.09 1.1003 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 112.8287 119.3601 121.5311 110.8014 113.5566 117.0992 122.9662 119.5076 117.411 123.2145 119.5175 117.24 109.6758 111.1198 109.073 109.8535 108.6633 108.4053 109.7034 109.2753 111.8271 109.4393 108.3538 108.2013 110.1314 111.0102 110.2309 108.9579 108.1599 108.2781 109.7458 111.6174 110.1124 109.2503 108.0052 108.0231 112.3677 118.0623 107.3739 107.6181 106.7272 103.8163 115.6784 111.3618 108.8634 110.0073 106.0689 104.0715 108.334 108.5029 108.9002 108.594 112.4082 110.0142 108.688 109.0356 111.8932 108.5688 109.4281 109.1665 125.2961 122.314 112.3895 125.2727 122.3983 112.3291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 56.9215 176.9041 -63.3255 -150.4762 -30.4936 89.2768 -56.2758 64.992 -175.0387 151.7929 -86.9393 33.0299 146.2118 -87.6113 29.1555 -63.6285 62.5484 179.3153 59.2353 -62.4172 178.1314 -166.56 71.7875 -47.6639 -58.8212 61.9388 -178.0877 168.7528 -70.4872 49.4864 -106.5105 126.9276 12.7531 24.659 -101.9029 143.9225 -108.3113 120.0505 9.13 67.6825 -63.9556 -174.8761 -2.2739 177.9606 -178.3465 1.8879 112.1075 -120.6495 -8.6777 -65.9146 61.3284 173.3001 1.2309 -178.7852 179.295 -0.7211 -57.1074 -176.9899 65.2301 65.3013 -54.5812 -172.3612 -176.2559 63.8616 -53.9184 56.1729 -66.5078 176.2275 -65.8113 171.5081 54.2433 176.6936 54.0129 -63.2518 169.4632 -70.483 50.666 -62.0915 57.9624 179.1114 50.8055 170.8594 -67.9916 64.5177 -174.9577 -56.267 -65.0941 55.4305 174.1212 -178.3568 -57.8323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0574019953 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 0 420.8506 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C10H14Cl6N4O2 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 0 420.8506 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0.3324222 0.0855306 0.0773502 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= 617 617 617 617 617 MxSgAt= 36 MxSgA2= 36. 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= 616 RedAO= T EigKep= 1.69D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 619 618 618 618 619 MxSgAt= 36 MxSgA2= 36. 1 -5.51476052e-02 -5.97346657e-01 2.79512050e+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 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017113065 -0.005188550 0.004011681 -0.000937013 0.010974495 -0.013388741 -0.006945060 0.007368899 0.013296716 0.002384308 0.005634839 -0.015841795 -0.016506368 -0.005401596 0.003402072 0.003617215 0.012784313 0.011270975 0.002018313 -0.010233712 0.013550813 -0.004036740 -0.005047005 0.015589074 0.000000671 -0.002564350 -0.001721979 0.000540725 0.002248715 0.000362776 0.000299541 -0.000928375 -0.005763004 0.000997249 -0.002587778 -0.005102844 0.000237931 -0.004449144 0.007927231 -0.000746662 -0.002374147 0.007486042 0.000915842 0.002099473 -0.008752004 -0.000036435 0.003804948 -0.006887289 -0.000654618 -0.002387338 0.006909469 -0.002068002 0.000611952 0.007326776 -0.001805574 -0.002153800 -0.000585331 0.002330784 -0.002792793 0.000120676 0.000101172 0.004227716 -0.012759535 0.002260775 -0.000772693 -0.013175188 -0.000103647 -0.000879567 -0.001773101 -0.001147520 0.000227408 0.000398500 -0.000306220 -0.002006572 0.000599718 -0.000989080 0.000085452 0.000147577 0.000780143 -0.000457184 0.000383345 0.000108799 0.002076148 -0.000364270 0.000138725 0.001265013 0.001381826 0.001100008 -0.000178066 0.000044460 0.000353850 0.000162831 -0.000840391 0.000332857 -0.000481119 -0.001229015 -0.000489106 0.000905752 -0.002150703 0.000687775 0.000197880 -0.002030174 0.001071499 -0.001764558 -0.001174780 -0.000619204 -0.002027488 -0.000669583 0.017113065 0.005534563 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.56711137122 -3520.56711392470 -0.000002553484 -3520.56711394917 -0.000000024471 -3520.56711395998 -0.000000010807 -3520.56711396195 -0.000000001973 -3520.56711396234 -0.000000000385 -3520.56711396217 0.000000000168 -3520.56711396217 -0.000000000005 -3520.56711396259 -0.000000000418 -3520.56711396248 0.000000000114 -3520.56711396 10 3.510955477503e+03 -1.425430990923e+04 4.261711528360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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) PT219338.700S 2021-11-17T08:35:45.000 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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.043823 -0.392342 -0.123547 -0.433888 -0.158837 -0.159730 -0.448410 -0.426593 0.183233 0.456458 -0.169265 -0.107723 -0.108999 -0.295132 -0.421735 -0.251288 -0.729625 -1.541834 0.799418 1.128957 0.153424 0.145680 0.171495 0.188491 0.166723 0.195180 0.187663 0.174590 0.193983 0.184918 0.238311 0.253462 0.335513 0.355128 0.149543 0.150602 -0.00000 -101.57855 -101.57829 -101.57730 -101.57460 -101.57453 -101.57326 -19.11542 -19.11410 -14.36154 -14.35940 -14.32709 -14.32564 -10.36799 -10.36795 -10.28918 -10.28769 -10.28137 -10.27772 -10.20329 -10.20088 -10.19941 -10.19770 -9.49342 -9.49310 -9.49221 -9.48936 -9.48928 -9.48795 -7.25846 -7.25814 -7.25736 -7.25453 -7.25451 -7.25309 -7.24785 -7.24771 -7.24756 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3.34399 3.35870 3.37253 3.52696 3.53554 3.55587 3.57839 3.58634 3.60735 3.65783 3.69511 3.70923 3.72905 3.74969 3.78309 3.80074 3.81327 3.82506 3.83950 3.86656 3.90532 3.94698 3.95094 3.98100 3.99161 4.09012 4.16974 4.21749 4.36492 4.73147 4.77042 4.85441 4.87688 4.89905 4.91056 4.99353 5.02902 5.04011 5.04997 5.18871 5.19039 5.75875 5.76486 9.76844 9.77218 9.79959 9.80790 9.83956 9.85954 23.43414 23.44324 23.77156 23.78718 23.87712 23.89197 23.89545 23.92053 23.93904 23.95538 25.87450 25.89040 25.91537 25.93037 25.98265 25.98437 26.04166 26.06021 26.08544 26.10343 26.13914 26.17731 26.49917 26.52949 26.55671 26.61764 26.81764 26.84715 35.53740 35.57590 35.59854 35.60338 49.97951 49.98551 215.76350 215.76758 215.80007 215.81073 215.86150 215.88606 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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.041451 -0.363503 -0.105420 -0.410393 -0.187296 -0.286565 -0.451093 -0.435643 0.194203 0.417716 -0.161754 -0.130236 -0.244408 -0.230585 -0.348625 -0.301616 -0.705408 -1.422601 0.678030 1.233008 0.159971 0.162973 0.173991 0.197305 0.166265 0.191637 0.188737 0.178534 0.194197 0.186447 0.241184 0.255711 0.338509 0.356179 0.155115 0.156887 -0.00000 -1.14879508e-01 -4.13637264e-01 2.93377516e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2920 -1.0514 7.4569 7.5363 -207.9397 -196.1364 -159.9983 -2.6783 -0.3565 22.2898 -19.9149 -8.1116 28.0265 -2.6783 -0.3565 22.2898 -11.8391 -77.1817 21.2621 -4.5598 -36.9942 112.9471 3.1238 2.1308 69.2105 -1.2365 -13572.9786 -2987.7602 -1178.2035 -27.0979 -7.3668 -20.4636 240.0489 4.8034 28.0836 -2995.9717 -2313.1254 -642.7111 348.1689 -4.4047 9.3082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3520.567114 2.674E-9 1.06E-5 -14.8410816,-10.3956469,25.2367285,1.008867,-2.4164037,11.5795443 C01 [X(C10H14Cl6N4O2)] 0.0124811 0.870692 -2.834267 0.000002597 -0.000009146 0.000007880 0.000008855 -0.000000299 0.000008519 0.000007201 -0.000015004 0.000007234 0.000016368 0.000026969 -0.000012674 0.000004145 0.000008141 0.000000017 -0.000002670 -0.000008769 -0.000011591 0.000000018 -0.000005122 -0.000009436 -0.000003562 0.000007010 -0.000024218 -0.000012409 -0.000017731 -0.000006827 -0.000001836 -0.000018341 -0.000004577 -0.000001762 0.000014080 0.000010886 0.000000672 0.000012848 0.000002799 -0.000008629 0.000000859 -0.000011327 0.000002649 -0.000003422 0.000005851 -0.000018643 0.000013070 0.000018851 0.000012088 0.000005514 0.000008918 0.000018005 0.000001763 -0.000004319 0.000017311 -0.000000981 -0.000023950 -0.000008061 -0.000010976 0.000023106 -0.000012941 0.000001080 0.000048255 -0.000014351 -0.000015994 -0.000002794 -0.000001321 -0.000000156 -0.000003167 -0.000000838 -0.000004656 -0.000004413 -0.000001344 -0.000007853 -0.000000419 0.000003281 0.000007418 -0.000007077 -0.000001155 0.000009915 -0.000000961 -0.000005550 -0.000013464 -0.000000729 0.000000266 -0.000010410 0.000006542 0.000003192 0.000002618 0.000007384 0.000000301 0.000006147 0.000005009 0.000000403 -0.000008472 0.000001283 -0.000000851 -0.000001083 -0.000004712 -0.000002054 0.000007005 -0.000003877 0.000002657 0.000010644 -0.000005148 0.000001613 0.000003574 -0.000004628 -0.000003643 0.000013225 -0.000015688 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3532,.4893,.8362;3.5815,1.7799,-1.1218;2.9141,1.8509,1.729;-3.427,1.5164,-1.4984;-5.4719,.0022,-.0294;-3.4061,1.4718,1.4381;4.0916,-3.0955,.4907;-3.7627,-3.4879,.1096;1.4078,-.4849,.2227;-1.4272,-.4377,.0927;3.4287,-1.2997,-.7677;-3.1718,-1.6529,-1.129;-.7392,-1.1213,1.1984;.6113,-.4605,1.4493;-.6246,-.4931,-1.1341;.736,.1603,-.902;2.8314,-.5338,.3136;-2.8262,-.7841,-.0195;3.6196,.8381,.4225;-3.7321,.4961,-.0381;3.9866,-2.5182,-.5857;-3.5981,-2.9277,-.9678;-.5969,-2.1908,.9766;-1.3441,-1.0344,2.1031;-.4708,-1.534,-1.4585;-1.127,.0447,-1.9378;1.1415,-1.0037,2.2343;.4346,.5647,1.801;.596,1.2367,-.7268;1.327,.0404,-1.8108;3.0809,-1.0516,1.24;-3.132,-1.312,.8838;3.3815,-.946,-1.7139;-3.0679,-1.3158,-2.0773;4.3535,-2.9559,-1.5261;-3.7892,-3.4292,-1.9283; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF14 octanol EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3532,.4893,.8362;3.5815,1.7799,-1.1218;2.9141,1.8509,1.729;-3.427,1.5164,-1.4984;-5.4719,.0022,-.0294;-3.4061,1.4718,1.4381;4.0916,-3.0955,.4907;-3.7627,-3.4879,.1096;1.4078,-.4849,.2227;-1.4272,-.4377,.0927;3.4287,-1.2997,-.7677;-3.1718,-1.6529,-1.129;-.7392,-1.1213,1.1984;.6113,-.4605,1.4493;-.6246,-.4931,-1.1341;.736,.1603,-.902;2.8314,-.5338,.3136;-2.8262,-.7841,-.0195;3.6196,.8381,.4225;-3.7321,.4961,-.0381;3.9866,-2.5182,-.5857;-3.5981,-2.9277,-.9678;-.5969,-2.1908,.9766;-1.3441,-1.0344,2.1031;-.4708,-1.534,-1.4585;-1.127,.0447,-1.9378;1.1415,-1.0037,2.2343;.4346,.5647,1.801;.596,1.2367,-.7268;1.327,.0404,-1.8108;3.0809,-1.0516,1.24;-3.132,-1.312,.8838;3.3815,-.946,-1.7139;-3.0679,-1.3158,-2.0773;4.3535,-2.9559,-1.5261;-3.7892,-3.4292,-1.9283; Optimization triforine_RS CONF14 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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/triforine_RS/octanol/CONF14/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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.816 1.8092 1.7974 1.8074 1.8086 1.7992 1.2259 1.2254 1.4627 1.4604 1.4274 1.4708 1.4671 1.4456 1.4535 1.3524 1.0113 1.451 1.3538 1.0118 1.5243 1.1015 1.0917 1.092 1.0981 1.5271 1.101 1.0898 1.0995 1.0907 1.5859 1.0902 1.5684 1.09 1.1003 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 112.8287 119.3601 121.5311 110.8014 113.5566 117.0992 122.9662 119.5076 117.411 123.2145 119.5175 117.24 109.6758 111.1198 109.073 109.8535 108.6633 108.4053 109.7034 109.2753 111.8271 109.4393 108.3538 108.2013 110.1314 111.0102 110.2309 108.9579 108.1599 108.2781 109.7458 111.6174 110.1124 109.2503 108.0052 108.0231 112.3677 118.0623 107.3739 107.6181 106.7272 103.8163 115.6784 111.3618 108.8634 110.0073 106.0689 104.0715 108.334 108.5029 108.9002 108.594 112.4082 110.0142 108.688 109.0356 111.8932 108.5688 109.4281 109.1665 125.2961 122.314 112.3895 125.2727 122.3983 112.3291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 56.9215 176.9041 -63.3255 -150.4762 -30.4936 89.2768 -56.2758 64.992 -175.0387 151.7929 -86.9393 33.0299 146.2118 -87.6113 29.1555 -63.6285 62.5484 179.3153 59.2353 -62.4172 178.1314 -166.56 71.7875 -47.6639 -58.8212 61.9388 -178.0877 168.7528 -70.4872 49.4864 -106.5105 126.9276 12.7531 24.659 -101.9029 143.9225 -108.3113 120.0505 9.13 67.6825 -63.9556 -174.8761 -2.2739 177.9606 -178.3465 1.8879 112.1075 -120.6495 -8.6777 -65.9146 61.3284 173.3001 1.2309 -178.7852 179.295 -0.7211 -57.1074 -176.9899 65.2301 65.3013 -54.5812 -172.3612 -176.2559 63.8616 -53.9184 56.1729 -66.5078 176.2275 -65.8113 171.5081 54.2433 176.6936 54.0129 -63.2518 169.4632 -70.483 50.666 -62.0915 57.9624 179.1114 50.8055 170.8594 -67.9916 64.5177 -174.9577 -56.267 -65.0941 55.4305 174.1212 -178.3568 -57.8323 60.8584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00139 0.00200 0.00388 0.00432 0.00620 0.00654 0.00706 0.00803 0.00959 0.01127 0.01305 0.01429 0.01708 0.01809 0.02491 0.04002 0.04398 0.04510 0.04524 0.05130 0.05378 0.05556 0.05626 0.05746 0.05825 0.06139 0.06201 0.06485 0.07116 0.07469 0.07607 0.07709 0.07832 0.08158 0.08440 0.08548 0.08671 0.08720 0.08791 0.09219 0.09979 0.12073 0.12519 0.12648 0.14444 0.14591 0.15151 0.15741 0.15894 0.16373 0.16484 0.16649 0.17057 0.18554 0.18708 0.18803 0.18993 0.19258 0.19860 0.21305 0.22101 0.22542 0.22872 0.25326 0.25669 0.25750 0.26313 0.26712 0.26923 0.27393 0.28073 0.28238 0.29112 0.29388 0.30209 0.30785 0.31878 0.32267 0.32707 0.32723 0.33002 0.33287 0.33823 0.33887 0.34140 0.34285 0.34434 0.35078 0.35275 0.35604 0.36332 0.37340 0.39552 0.43707 0.44854 0.45175 0.46318 0.46442 0.47692 0.77823 0.78028 Angle between quadratic step and forces= 78.61 degrees. 1 2 0.00097659 0.00000056 0.00000036 0.00000002 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 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 3.43176 3.41890 3.39655 3.41554 3.41781 3.40002 2.31667 2.31567 2.76409 2.75966 2.69744 2.77946 2.77239 2.73179 2.74670 2.55568 1.91104 2.74199 2.55837 1.91208 2.88044 2.08148 2.06307 2.06354 2.07506 2.88578 2.08067 2.05936 2.07769 2.06110 2.99701 2.06015 2.96379 2.05980 2.07928 2.07925 1.96923 2.08323 2.12112 1.93385 1.98194 2.04377 2.14617 2.08580 2.04921 2.15050 2.08597 2.04622 1.91420 1.93941 1.90368 1.91731 1.89653 1.89203 1.91468 1.90721 1.95175 1.91008 1.89113 1.88847 1.92216 1.93749 1.92389 1.90167 1.88775 1.88981 1.91542 1.94809 1.92182 1.90678 1.88505 1.88536 1.96119 2.06058 1.87403 1.87829 1.86274 1.81194 2.01897 1.94363 1.90002 1.91999 1.85125 1.81639 1.89078 1.89373 1.90067 1.89532 1.96189 1.92011 1.89696 1.90303 1.95290 1.89488 1.90988 1.90532 2.18683 2.13478 1.96157 2.18642 2.13625 1.96051 0.99347 3.08756 -1.10524 -2.62630 -0.53221 1.55817 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YES -3.463866e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2961.1360134137 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0574442331 PCM SMD-Coulomb. 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0.3324222 0.0855306 0.0773502 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= 616 RedAO= T EigKep= 1.69D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 619 618 618 618 619 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56711396229 -3520.56711396 1 3.510955477303e+03 -1.425430990967e+04 4.261711528997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 760000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.57D-14 1.00D-09 XBig12= 1.94D+02 2.67D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.57D-14 1.00D-09 XBig12= 3.41D+01 5.44D-01. 108 vectors produced by pass 2 Test12= 5.57D-14 1.00D-09 XBig12= 3.52D-01 6.17D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 2.29D-03 4.76D-03. 108 vectors produced by pass 4 Test12= 5.57D-14 1.00D-09 XBig12= 8.40D-06 2.59D-04. 108 vectors produced by pass 5 Test12= 5.57D-14 1.00D-09 XBig12= 2.19D-08 1.26D-05. 58 vectors produced by pass 6 Test12= 5.57D-14 1.00D-09 XBig12= 3.48D-11 4.03D-07. 3 vectors produced by pass 7 Test12= 5.57D-14 1.00D-09 XBig12= 5.35D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 709 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.769 1.513 301.324 0.498 -4.942 297.557 338.059 2.077 333.623 0.411 -12.506 362.017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93506.500S 2021-11-17T10:13:14.000 -101.57855 -101.57829 -101.57730 -101.57460 -101.57453 -101.57326 -19.11542 -19.11410 -14.36154 -14.35940 -14.32709 -14.32564 -10.36799 -10.36795 -10.28918 -10.28769 -10.28137 -10.27772 -10.20329 -10.20088 -10.19941 -10.19770 -9.49342 -9.49310 -9.49221 -9.48936 -9.48928 -9.48795 -7.25846 -7.25814 -7.25736 -7.25453 -7.25451 -7.25309 -7.24785 -7.24771 -7.24756 -7.24738 -7.24658 -7.24643 -7.24374 -7.24367 -7.24361 -7.24340 -7.24233 -7.24225 -1.06132 -1.05976 -0.99222 -0.98420 -0.94208 -0.93483 -0.93046 -0.90610 -0.84875 -0.84789 -0.84426 -0.84383 -0.78063 -0.77392 -0.74223 -0.67323 -0.66443 -0.63762 -0.63534 -0.61089 -0.60699 -0.58167 -0.56720 -0.54815 -0.52689 -0.51540 -0.50994 -0.50668 -0.49458 -0.49074 -0.47389 -0.47197 -0.46643 -0.46265 -0.45957 -0.44682 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0.28981 0.29454 0.29598 0.29748 0.30118 0.30575 0.30764 0.30942 0.31263 0.32124 0.32207 0.32384 0.32678 0.33060 0.33311 0.33631 0.33819 0.34264 0.34765 0.35199 0.35760 0.35960 0.36581 0.37245 0.37661 0.38002 0.39011 0.39327 0.40632 0.41054 0.41449 0.41765 0.42135 0.42809 0.43318 0.43765 0.44242 0.45108 0.45816 0.46048 0.46375 0.46797 0.47108 0.47613 0.48230 0.48410 0.48642 0.49317 0.49783 0.49983 0.50243 0.50557 0.51538 0.51796 0.52566 0.52986 0.54000 0.54667 0.55176 0.56269 0.56751 0.57641 0.57876 0.58273 0.59102 0.60207 0.60618 0.61265 0.62472 0.62795 0.63482 0.63763 0.65122 0.65183 0.65483 0.66772 0.67770 0.68313 0.69104 0.69786 0.71025 0.71256 0.71423 0.71566 0.72310 0.73427 0.74515 0.75441 0.75943 0.76623 0.77254 0.77442 0.78349 0.79127 0.79709 0.80879 0.81866 0.83303 0.84168 0.84222 0.84936 0.85237 0.85492 0.85826 0.86293 0.86644 0.87103 0.87632 0.87963 0.88338 0.88666 0.89502 0.89795 0.90592 0.91640 0.92182 0.92359 0.92980 0.93470 0.94131 0.95329 0.96028 0.96645 0.97102 0.97892 0.98653 0.98786 0.99482 1.00869 1.01456 1.02535 1.03321 1.03943 1.05721 1.06157 1.06808 1.08329 1.09054 1.09645 1.11088 1.11471 1.12154 1.12369 1.13451 1.13743 1.15010 1.16064 1.16528 1.17008 1.17550 1.18256 1.19294 1.20077 1.21300 1.22515 1.22790 1.23361 1.24504 1.25271 1.25561 1.26598 1.28717 1.30198 1.30783 1.32154 1.32887 1.33877 1.35009 1.36322 1.37001 1.38570 1.39507 1.41738 1.42783 1.44166 1.46385 1.49012 1.50066 1.51248 1.52964 1.53230 1.54417 1.57119 1.58561 1.59252 1.60452 1.60998 1.61401 1.62836 1.63062 1.63621 1.64469 1.64622 1.65673 1.66152 1.67243 1.67598 1.68399 1.69177 1.71149 1.71417 1.73142 1.74503 1.74885 1.75816 1.77001 1.77666 1.78428 1.79132 1.79807 1.80296 1.80878 1.82113 1.82984 1.84104 1.84482 1.85226 1.86209 1.87371 1.88159 1.89687 1.91770 1.92623 1.94413 1.95372 1.96708 1.98703 1.99701 2.00310 2.02375 2.04413 2.05406 2.06723 2.10767 2.13372 2.14048 2.14863 2.16721 2.17600 2.18713 2.20780 2.24320 2.25653 2.26318 2.26972 2.27356 2.28551 2.28664 2.29780 2.30411 2.30723 2.31636 2.32322 2.33795 2.34111 2.35889 2.37649 2.37752 2.38254 2.39086 2.40840 2.41714 2.43569 2.44525 2.45795 2.46929 2.47500 2.49757 2.50303 2.50926 2.51470 2.53381 2.53909 2.54995 2.56601 2.56948 2.57576 2.58535 2.58961 2.59564 2.59944 2.60902 2.62810 2.65468 2.69331 2.70529 2.73220 2.74299 2.76256 2.76727 2.77647 2.78278 2.79746 2.81372 2.81986 2.83173 2.85185 2.86870 2.87756 2.89584 2.89855 2.91009 2.91953 2.93537 2.94117 2.95052 2.96042 2.96981 2.97751 2.99252 3.02387 3.02770 3.04612 3.06478 3.08150 3.08857 3.10980 3.13156 3.14807 3.14954 3.15617 3.19038 3.30289 3.31363 3.34081 3.34399 3.35870 3.37253 3.52696 3.53554 3.55587 3.57839 3.58634 3.60735 3.65783 3.69511 3.70923 3.72905 3.74969 3.78309 3.80074 3.81327 3.82506 3.83950 3.86656 3.90532 3.94698 3.95094 3.98100 3.99161 4.09012 4.16974 4.21749 4.36492 4.73147 4.77042 4.85441 4.87688 4.89905 4.91056 4.99353 5.02902 5.04011 5.04997 5.18871 5.19039 5.75875 5.76486 9.76844 9.77218 9.79959 9.80790 9.83956 9.85954 23.43414 23.44324 23.77156 23.78718 23.87712 23.89197 23.89545 23.92053 23.93904 23.95538 25.87450 25.89040 25.91537 25.93037 25.98265 25.98437 26.04166 26.06021 26.08544 26.10343 26.13914 26.17731 26.49917 26.52949 26.55671 26.61764 26.81764 26.84715 35.53740 35.57590 35.59854 35.60338 49.97951 49.98551 215.76350 215.76758 215.80007 215.81073 215.86150 215.88606 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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.041451 -0.363503 -0.105420 -0.410393 -0.187296 -0.286565 -0.451093 -0.435643 0.194203 0.417716 -0.161754 -0.130236 -0.244408 -0.230585 -0.348625 -0.301616 -0.705408 -1.422601 0.678030 1.233008 0.159971 0.162973 0.173991 0.197305 0.166265 0.191637 0.188737 0.178534 0.194197 0.186447 0.241184 0.255711 0.338509 0.356179 0.155115 0.156887 -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 22 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C -0.041451 -0.363503 -0.105420 -0.410393 -0.187296 -0.286565 -0.451093 -0.435643 0.194203 0.417716 0.176756 0.225943 0.126887 0.136686 0.009276 0.079028 -0.464224 -1.166890 0.678030 1.233008 0.315087 0.319859 0.00000 -1.14879532e-01 -4.13637274e-01 2.93377515e+00 3.21768637e+02 1.51303375e+00 3.01324463e+02 4.98017034e-01 -4.94196354e+00 2.97556667e+02 -17.3893 -1.8766 -0.0024 -0.0016 -0.0013 9.7828 19.8238 21.9132 31.4526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4055 19.9360 28.6078 38.2716 42.1190 53.5956 73.3292 91.6572 99.7640 134.9435 147.9576 167.2749 176.6887 183.0489 198.6722 201.0305 212.7354 219.3527 246.9242 263.1131 272.0563 284.1683 295.2982 305.0016 312.7923 314.3137 330.0307 365.7918 401.6512 406.6429 421.9184 436.5553 498.8464 509.5387 553.2678 586.0172 589.3253 601.0827 620.1057 678.1311 732.5862 737.9016 747.3361 751.0795 778.5978 780.6365 844.7762 872.5110 885.7213 944.9697 965.5438 1005.7164 1024.2439 1038.3446 1043.8776 1047.4330 1053.4662 1069.6737 1084.7458 1093.5549 1157.0721 1175.3130 1198.6841 1211.9532 1220.7297 1229.4283 1249.9269 1312.1709 1331.8876 1343.1152 1360.1564 1377.1406 1388.1692 1394.2144 1416.3889 1419.4763 1423.9831 1427.8535 1436.3481 1439.3113 1487.0946 1488.7621 1497.5119 1502.5902 1534.4461 1541.9776 1699.3093 1700.6907 2960.2659 2963.4780 2981.6887 2995.5468 3019.1149 3019.3963 3089.1539 3090.7492 3098.0787 3105.1867 3105.4462 3113.1028 3595.5372 3603.3646 15.4660 11.7675 11.6335 14.9314 11.2882 15.8797 6.0742 7.2190 4.7842 9.0809 8.8195 10.9921 3.4963 5.9256 6.3974 3.9231 7.0516 6.2283 6.5166 8.4005 7.5407 23.4462 6.3344 3.9073 3.2232 5.1147 9.1071 7.9505 6.1051 10.5339 3.2870 4.0956 3.0607 4.2647 1.1890 4.9975 1.3604 3.3875 5.5463 3.3848 8.3077 4.9485 6.2355 5.2077 8.1400 7.1604 4.7930 2.0788 2.3585 6.0540 3.2359 3.7557 3.0552 2.0162 1.6074 2.1047 4.3695 2.9318 2.1298 2.3339 3.5549 2.7323 2.3751 2.2923 2.3188 2.6657 1.1857 1.2264 1.2198 1.4130 1.2075 1.3148 1.3503 1.2318 1.3186 1.2435 1.2414 1.5230 1.2959 1.3503 1.0919 1.0833 1.1153 1.1122 1.6845 1.6171 5.8064 5.8036 1.0720 1.0715 1.0712 1.0678 1.0885 1.0884 1.0941 1.0929 1.0863 1.0901 1.0869 1.0891 1.0784 1.0782 0.0022 0.0028 0.0056 0.0129 0.0118 0.0269 0.0192 0.0357 0.0281 0.0974 0.1138 0.1812 0.0643 0.1170 0.1488 0.0934 0.1880 0.1766 0.2341 0.3426 0.3288 1.1155 0.3254 0.2142 0.1858 0.2977 0.5844 0.6268 0.5803 1.0263 0.3448 0.4599 0.4487 0.6524 0.2144 1.0112 0.2784 0.7211 1.2566 0.9171 2.6269 1.5875 2.0519 1.7309 2.9074 2.5709 2.0153 0.9324 1.0901 3.1851 1.7774 2.2382 1.8884 1.2807 1.0320 1.3605 2.8571 1.9764 1.4766 1.6444 2.8041 2.2238 2.0107 1.9838 2.0359 2.3739 1.0914 1.2441 1.2749 1.5018 1.3162 1.4691 1.5330 1.4108 1.5586 1.4763 1.4831 1.8295 1.5752 1.6481 1.4227 1.4146 1.4736 1.4795 2.3368 2.2655 9.8788 9.8900 5.5347 5.5442 5.6112 5.6451 5.8455 5.8463 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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)|(A)|(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 -3520.567114 4.021E-9 1.06E-5 0.2565342 0.2803279 -3520.286786 -3520.2858418 -3520.3679222 -14.8410815,-10.3956469,25.2367284,1.0088672,-2.4164038,11.5795442 C01 [X(C10H14Cl6N4O2)] 0.0124811 0.870692 -2.834267 -1.2144076 0.1277327 -0.1853821 0.152094 -0.2216387 0.0475303 -0.2529873 0.0355545 -0.2370517 -0.1789213 0.005302 -0.0401284 -0.020035 -0.4067631 0.3353254 -0.0215566 0.3241787 -0.8142776 -0.3172095 0.1881803 0.2419378 0.239628 -0.4433957 -0.3069144 0.2855938 -0.3167822 -0.6057749 -0.2242284 -0.0653497 0.1418141 -0.0632268 -0.4403875 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Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/octanol/CONF14/o #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 triforine_RS CONF14 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 638 A 616 A 616 1006 638 110 110 2961.1360134137 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0574442331 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.939058 0.000000 2.932602 2.928741 0.000000 9.143074 7.023465 7.122984 0.000000 10.870547 9.290684 8.765544 2.938157 0.000000 8.834761 7.448100 6.338264 2.936876 2.929296 0.000000 3.816022 5.160407 5.233273 9.041899 10.066152 8.830328 0.000000 9.972234 9.121535 8.700875 5.267091 3.888668 5.146987 7.873336 0.000000 4.109956 3.414968 3.161321 5.508384 6.901493 5.336614 3.753691 5.980335 0.000000 6.883738 5.610643 5.173211 3.216996 4.070356 3.061419 6.138434 3.841725 2.838359 0.000000 3.078395 3.103639 4.052760 7.447511 9.025606 7.698212 2.290819 7.567989 2.393587 5.006381 0.000000 9.007032 7.575673 7.581779 3.201013 3.039549 4.050785 7.580384 2.291390 4.915689 2.452144 6.619874 0.000000 6.312059 5.698063 4.739400 4.631903 5.016807 3.727515 5.266418 3.991010 2.442585 1.470827 4.611829 3.408395 0.000000 4.874800 4.522355 3.274696 5.376290 6.277395 4.457964 4.469382 5.485622 1.462692 2.448758 3.682071 4.730907 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6.514972 6.182888 7.930327 3.580811 7.591521 2.238145 8.166359 0.000000 C10H14Cl6N4O2 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 0 420.8506 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0.3324222 0.0855306 0.0773502 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= 616 RedAO= T EigKep= 1.69D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 619 618 618 618 619 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56711396230 -3520.56711396244 -0.000000000135 -3520.56711396 2 3.510955477425e+03 -1.425430990982e+04 4.261711529026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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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2.56948 2.57576 2.58535 2.58961 2.59564 2.59944 2.60902 2.62810 2.65468 2.69331 2.70529 2.73220 2.74299 2.76256 2.76727 2.77647 2.78278 2.79746 2.81372 2.81986 2.83173 2.85185 2.86870 2.87756 2.89584 2.89855 2.91009 2.91953 2.93537 2.94117 2.95052 2.96042 2.96981 2.97751 2.99252 3.02387 3.02770 3.04612 3.06478 3.08150 3.08857 3.10980 3.13156 3.14807 3.14954 3.15617 3.19038 3.30289 3.31363 3.34081 3.34399 3.35870 3.37253 3.52696 3.53554 3.55587 3.57839 3.58634 3.60735 3.65783 3.69511 3.70923 3.72905 3.74969 3.78309 3.80074 3.81327 3.82506 3.83950 3.86656 3.90532 3.94698 3.95094 3.98100 3.99161 4.09012 4.16974 4.21749 4.36492 4.73147 4.77042 4.85441 4.87688 4.89905 4.91056 4.99353 5.02902 5.04011 5.04997 5.18871 5.19039 5.75875 5.76486 9.76844 9.77218 9.79959 9.80790 9.83956 9.85954 23.43414 23.44324 23.77156 23.78718 23.87712 23.89197 23.89545 23.92053 23.93904 23.95538 25.87450 25.89040 25.91537 25.93037 25.98265 25.98437 26.04166 26.06021 26.08544 26.10343 26.13914 26.17731 26.49917 26.52949 26.55671 26.61764 26.81764 26.84715 35.53740 35.57590 35.59854 35.60338 49.97951 49.98551 215.76350 215.76758 215.80007 215.81073 215.86150 215.88606 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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.041451 -0.363503 -0.105420 -0.410393 -0.187296 -0.286565 -0.451093 -0.435643 0.194203 0.417716 -0.161754 -0.130236 -0.244408 -0.230585 -0.348625 -0.301616 -0.705408 -1.422601 0.678030 1.233008 0.159971 0.162973 0.173991 0.197305 0.166265 0.191637 0.188737 0.178534 0.194197 0.186447 0.241184 0.255711 0.338509 0.356179 0.155115 0.156887 -0.00000 -0.2920 -1.0514 7.4569 7.5363 -207.9397 -196.1364 -159.9983 -2.6783 -0.3565 22.2898 -19.9149 -8.1116 28.0265 -2.6783 -0.3565 22.2898 -11.8391 -77.1817 21.2621 -4.5598 -36.9942 112.9471 3.1238 2.1308 69.2105 -1.2365 -13572.9787 -2987.7602 -1178.2035 -27.0979 -7.3668 -20.4636 240.0489 4.8034 28.0836 -2995.9717 -2313.1254 -642.7111 348.1689 -4.4047 9.3082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 PAULAPLA 2021-11-17T00:00:00.000 0 Wavefunction triforine_RS CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.567114 RMSD=5.701e-10 Dipole=0.0124811,0.870692,-2.834267 Quadrupole=-14.8410815,-10.3956469,25.2367284,1.0088671,-2.4164037,11.5795443 PG=C01 [X(C10H14Cl6N4O2)] 0 5.3531704411 0.4893473432 0.836164348 0 3.581455544 1.7798674696 -1.1218055358 0 2.9140896807 1.8509209128 1.7290010402 0 -3.4269569639 1.5164485712 -1.4984066379 0 -5.471903962 0.0021791709 -0.0294124481 0 -3.4061352652 1.471842656 1.4380566962 0 4.0916317629 -3.0955102182 0.490711634 0 -3.7626761918 -3.4879439392 0.1095720779 0 1.4077590978 -0.4849126059 0.2227463957 0 -1.4272247942 -0.4376594042 0.0926932267 0 3.4287457692 -1.2997199413 -0.7676882574 0 -3.1718177231 -1.6529248573 -1.1289997459 0 -0.7391814989 -1.1212805176 1.1984008433 0 0.611271316 -0.4604503314 1.4493175501 0 -0.6245730917 -0.4931073453 -1.1341007116 0 0.7359973758 0.1603225531 -0.9019895597 0 2.8314468603 -0.5337961617 0.3136227411 0 -2.8262182125 -0.7840804864 -0.0194615601 0 3.6196407738 0.8381103258 0.4224894164 0 -3.7320549988 0.4961175373 -0.0380514797 0 3.9866011644 -2.5181882885 -0.5856596275 0 -3.5980920577 -2.9277386999 -0.9677778291 0 -0.5968514655 -2.1907506855 0.9765530538 0 -1.344092945 -1.0344312799 2.103062112 0 -0.4708155882 -1.5339671925 -1.4585424139 0 -1.1269860758 0.0447320016 -1.9377813406 0 1.1414537197 -1.0037126027 2.2342940888 0 0.4345650583 0.5646695136 1.8009937254 0 0.5960322114 1.2366856372 -0.7268245104 0 1.3270379849 0.040369513 -1.8107675958 0 3.0809268356 -1.0516045105 1.2399822168 0 -3.132048649 -1.3120308282 0.8837734667 0 3.3814610915 -0.945986274 -1.7139011396 0 -3.0678594936 -1.315779308 -2.0773279823 0 4.3534839876 -2.9558915227 -1.526130733 0 -3.7892194559 -3.4292419144 -1.9282994929 Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3532,.4893,.8362;3.5815,1.7799,-1.1218;2.9141,1.8509,1.729;-3.427,1.5164,-1.4984;-5.4719,.0022,-.0294;-3.4061,1.4718,1.4381;4.0916,-3.0955,.4907;-3.7627,-3.4879,.1096;1.4078,-.4849,.2227;-1.4272,-.4377,.0927;3.4287,-1.2997,-.7677;-3.1718,-1.6529,-1.129;-.7392,-1.1213,1.1984;.6113,-.4605,1.4493;-.6246,-.4931,-1.1341;.736,.1603,-.902;2.8314,-.5338,.3136;-2.8262,-.7841,-.0195;3.6196,.8381,.4225;-3.7321,.4961,-.0381;3.9866,-2.5182,-.5857;-3.5981,-2.9277,-.9678;-.5969,-2.1908,.9766;-1.3441,-1.0344,2.1031;-.4708,-1.534,-1.4585;-1.127,.0447,-1.9378;1.1415,-1.0037,2.2343;.4346,.5647,1.801;.596,1.2367,-.7268;1.327,.0404,-1.8108;3.0809,-1.0516,1.24;-3.132,-1.312,.8838;3.3815,-.946,-1.7139;-3.0679,-1.3158,-2.0773;4.3535,-2.9559,-1.5261;-3.7892,-3.4292,-1.9283; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/octanol/CONF14/o #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 triforine_RS CONF14 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 638 A 616 A 616 1006 638 110 110 2961.1360134137 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0574442331 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.939058 0.000000 2.932602 2.928741 0.000000 9.143074 7.023465 7.122984 0.000000 10.870547 9.290684 8.765544 2.938157 0.000000 8.834761 7.448100 6.338264 2.936876 2.929296 0.000000 3.816022 5.160407 5.233273 9.041899 10.066152 8.830328 0.000000 9.972234 9.121535 8.700875 5.267091 3.888668 5.146987 7.873336 0.000000 4.109956 3.414968 3.161321 5.508384 6.901493 5.336614 3.753691 5.980335 0.000000 6.883738 5.610643 5.173211 3.216996 4.070356 3.061419 6.138434 3.841725 2.838359 0.000000 3.078395 3.103639 4.052760 7.447511 9.025606 7.698212 2.290819 7.567989 2.393587 5.006381 0.000000 9.007032 7.575673 7.581779 3.201013 3.039549 4.050785 7.580384 2.291390 4.915689 2.452144 6.619874 0.000000 6.312059 5.698063 4.739400 4.631903 5.016807 3.727515 5.266418 3.991010 2.442585 1.470827 4.611829 3.408395 0.000000 4.874800 4.522355 3.274696 5.376290 6.277395 4.457964 4.469382 5.485622 1.462692 2.448758 3.682071 4.730907 1.524263 0.000000 6.370289 4.780925 5.119956 3.467620 4.996225 4.267799 5.626287 4.512589 2.443660 1.467088 4.149009 2.798867 2.418326 2.863988 0.000000 4.944464 3.281444 3.811079 4.418708 6.270920 4.934893 4.878560 5.879725 1.460350 2.454894 3.066049 4.313979 2.868850 2.435069 1.527088 0.000000 2.771094 2.824182 2.774347 6.830415 8.327699 6.647885 2.860386 7.228491 1.427422 4.265482 1.453492 6.274774 3.725232 2.494867 3.747217 2.520004 0.000000 8.322026 6.989083 6.553739 2.800107 2.760065 2.747699 7.311609 2.864346 4.251439 1.445603 6.320625 1.451001 2.439798 3.752117 2.484819 3.789477 5.672985 0.000000 1.816009 1.809202 1.797376 7.335157 9.141071 7.127028 3.962424 8.562200 2.585093 5.216053 2.454238 7.398397 4.841548 3.433791 4.712586 3.244848 1.585947 6.661525 0.000000 9.127191 7.503997 7.009223 1.807428 1.808625 1.799211 8.624932 3.986913 5.239096 2.490236 7.418522 2.474352 3.619680 4.689539 3.440397 4.563183 6.653116 1.568373 7.374041 0.000000 3.596438 4.350273 5.059353 8.489537 9.804335 8.641084 1.225931 7.840604 3.382034 5.839373 1.352406 7.230965 5.240920 4.446152 5.066031 4.223850 2.465949 7.052816 3.523601 8.304431 0.000000 9.749656 8.586686 8.515675 4.479024 3.602238 5.018088 7.828614 1.225398 5.695901 3.469547 7.215742 1.353829 4.016091 5.445053 3.846675 5.322103 6.979392 2.467866 8.258942 3.550370 7.605348 0.000000 6.527281 6.134099 5.406292 5.279986 5.439397 4.638928 4.799636 3.529421 2.737987 2.131679 4.476801 3.369430 1.101472 2.162639 2.708804 3.291345 3.864997 2.817950 5.221091 4.251845 4.853428 3.651167 0.000000 6.984287 6.525418 5.157257 4.880152 4.760340 3.312953 6.032812 3.980361 3.377906 2.098721 5.575982 3.764218 1.091729 2.140160 3.360054 3.845068 4.570324 2.600861 5.565015 3.553774 6.151996 4.253843 1.778895 0.000000 6.578624 5.245550 5.751129 4.247987 5.423379 5.103066 5.201340 4.136829 2.730621 2.126721 3.967207 2.723630 2.702162 3.283139 1.101042 2.153315 3.878898 2.860281 5.088896 4.095695 4.647492 3.458801 2.525260 3.700970 0.000000 7.062923 5.083890 5.747861 2.765658 4.745734 4.315953 6.556880 4.859868 3.372438 2.108476 4.891969 2.778039 3.368325 3.840467 1.089767 2.134697 4.590502 2.693375 5.360111 3.255627 5.877548 3.985330 3.711034 4.188096 1.775534 0.000000 4.682153 4.996532 3.398013 6.415188 7.062060 5.238600 4.014878 5.893754 2.094372 3.391899 3.785660 5.507952 2.150276 1.091978 3.837402 3.369814 2.601130 4.568378 3.579994 5.582484 4.282597 6.034769 2.452076 2.489198 4.064188 4.863257 0.000000 5.012908 4.463449 2.794220 5.167522 6.209119 3.963037 5.337405 6.074654 2.130632 2.718311 4.363392 5.148649 2.140847 1.098076 3.294760 2.749632 3.027200 3.970629 3.481343 4.554943 5.274191 6.010435 3.055464 2.410808 3.981026 4.084999 1.774053 0.000000 5.062787 3.060034 3.432456 4.105855 6.231391 4.556243 5.698204 6.482285 2.127084 2.751111 3.802537 4.765321 3.324048 2.759728 2.155907 1.099468 3.035493 4.036788 3.259140 4.444681 5.061123 5.915333 4.008963 4.114647 3.057792 2.419909 3.753011 2.620600 0.000000 4.839171 2.929662 4.280980 4.987669 7.028534 5.916663 4.772162 6.483972 2.101813 3.381958 2.702042 4.855075 3.830638 3.375100 2.133369 1.090686 2.665698 4.597612 3.298462 5.380023 3.888494 5.811816 4.055663 4.858827 2.415549 2.457313 4.181755 3.757156 1.772138 0.000000 2.775012 3.720995 2.948157 7.513070 8.710496 6.963404 2.400100 7.351767 2.038480 4.692188 2.052628 6.713455 3.820970 2.548035 4.436093 3.399339 1.090187 6.045836 2.128269 7.102502 2.510793 7.280342 3.859158 4.508437 4.486600 5.385784 2.180024 3.151239 3.908875 3.684509 0.000000 8.674455 7.658546 6.875643 3.709724 2.834780 2.851720 7.450963 2.394092 4.661645 2.072862 6.765464 2.041824 2.420989 3.880396 3.321127 4.507611 6.041026 1.089999 7.100789 2.116405 7.368122 2.501190 2.684768 2.181860 3.552163 3.717829 4.492415 4.133283 4.794640 5.382657 6.228625 0.000000 3.528548 2.796579 4.460348 7.243244 9.061931 7.864617 3.159923 7.799058 2.803336 5.161941 1.011277 6.617200 5.048953 4.232688 4.073031 2.980201 2.140857 6.436818 2.793545 7.449178 2.027546 7.293710 4.961346 6.075187 3.905248 4.621444 4.539737 4.829158 3.673825 2.280994 2.971010 7.021945 0.000000 9.091791 7.396583 7.765298 2.913008 3.422047 4.499244 7.811567 3.159684 5.100181 2.858631 6.627314 1.011830 4.023800 5.167671 2.745199 4.246130 6.413264 2.139137 7.457277 2.807628 7.310012 2.027477 4.024630 4.530584 2.678645 2.374332 6.033721 5.553778 4.665087 4.607094 6.991560 2.961799 6.470128 0.000000 4.295286 4.815280 5.981069 8.974289 10.369600 9.412913 2.038557 8.296425 4.223932 6.509891 2.042861 7.647588 6.060042 5.393021 5.567768 4.815242 3.401152 7.650813 4.327828 8.916652 1.100306 7.971205 5.599526 7.023207 5.029941 6.261689 5.316854 6.230733 5.686391 4.268252 3.591252 8.033873 2.240492 7.620376 0.000000 10.323802 9.061573 9.283874 4.977539 4.267534 5.958166 8.250503 2.038890 6.348595 4.314278 7.614519 2.043372 4.940210 6.291768 4.389376 5.866504 7.565913 3.401163 8.867227 4.357150 7.943305 1.100290 4.490350 5.288255 3.850265 4.376765 6.893614 6.906469 6.514972 6.182888 7.930327 3.580811 7.591521 2.238145 8.166359 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4173,-.3723,-.4067;3.5972,-1.4414,1.6383;3.1068,-1.9972,-1.1952;-3.4256,-1.5325,1.6063;-5.451,-.3892,-.1891;-3.2305,-1.9473,-1.2946;3.9612,3.1425,-.7038;-3.9116,3.1299,-.7955;1.3987,.4537,-.161;-1.4331,.2618,-.1713;3.3136,1.5304,.7894;-3.3061,1.5493,.749;-.7145,.8027,-1.3351;.6796,.1908,-1.4073;-.7094,.5556,1.0706;.6933,-.0455,1.0163;2.8211,.5709,-.185;-2.8518,.5391,-.1882;3.6815,-.7527,-.0326;-3.6925,-.7731,-.0121;3.8203,2.7358,.4441;-3.7846,2.756,.3645;-.639,1.9002,-1.2798;-1.2589,.54,-2.2442;-.6273,1.6416,1.2321;-1.232,.1218,1.9229;1.2285,.6345,-2.2406;.5754,-.8853,-1.5993;.6177,-1.1423,1.0083;1.222,.2497,1.9234;3.0999,.9509,-1.1681;-3.1285,.9002,-1.1787;3.2271,1.3271,1.7763;-3.2428,1.3716,1.7431;4.1078,3.3361,1.3203;-4.0577,3.3898,1.2215; 0.3324222 0.0855306 0.0773502 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= 616 RedAO= T EigKep= 1.69D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 619 618 618 618 619 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56711396230 -3520.56711396 1 3.510955477523e+03 -1.425430990960e+04 4.261711528710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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 4.0547 305.78 0.0340 0.000 109 111 0.15717 110 111 0.67737 -3520.41810728 2 Singlet-A 4.1873 296.10 0.0121 0.000 109 112 -0.30455 110 112 0.62558 3 Singlet-A 4.5108 274.86 0.0119 0.000 109 111 0.15537 109 112 0.60974 110 112 0.31307 4 Singlet-A 4.6079 269.07 0.0034 0.000 109 111 0.66469 109 112 -0.16763 110 111 -0.16713 5 Singlet-A 4.9059 252.73 0.0314 0.000 109 113 0.17237 110 113 0.66339 110 114 -0.13842 6 Singlet-A 5.0253 246.72 0.0165 0.000 109 115 0.16654 110 114 -0.13308 110 115 0.64939 110 116 0.14344 7 Singlet-A 5.0602 245.02 0.0076 0.000 109 113 -0.12135 109 114 -0.33167 110 113 0.12933 110 114 0.58084 110 115 0.12527 8 Singlet-A 5.1863 239.06 0.0035 0.000 109 115 0.15586 109 116 -0.32750 110 115 -0.12279 110 116 0.58451 9 Singlet-A 5.4031 229.47 0.0059 0.000 109 113 0.21155 109 114 0.56064 110 114 0.34544 10 Singlet-A 5.4933 225.70 0.0007 0.000 108 111 -0.16007 109 113 0.57799 109 114 -0.21981 110 113 -0.17133 110 118 -0.12308 PT41717.100S 2021-11-17T10:58:14.000 -101.57855 -101.57829 -101.57730 -101.57460 -101.57453 -101.57326 -19.11542 -19.11410 -14.36154 -14.35940 -14.32709 -14.32564 -10.36799 -10.36795 -10.28918 -10.28769 -10.28137 -10.27772 -10.20329 -10.20088 -10.19941 -10.19770 -9.49342 -9.49310 -9.49221 -9.48936 -9.48928 -9.48795 -7.25846 -7.25814 -7.25736 -7.25453 -7.25451 -7.25309 -7.24785 -7.24771 -7.24756 -7.24738 -7.24658 -7.24643 -7.24374 -7.24367 -7.24361 -7.24340 -7.24233 -7.24225 -1.06132 -1.05976 -0.99222 -0.98420 -0.94208 -0.93483 -0.93046 -0.90610 -0.84875 -0.84789 -0.84426 -0.84383 -0.78063 -0.77392 -0.74223 -0.67323 -0.66443 -0.63762 -0.63534 -0.61089 -0.60699 -0.58167 -0.56720 -0.54815 -0.52689 -0.51540 -0.50994 -0.50668 -0.49458 -0.49074 -0.47389 -0.47197 -0.46643 -0.46265 -0.45957 -0.44682 -0.44494 -0.42416 -0.42217 -0.41894 -0.41346 -0.41088 -0.38787 -0.37012 -0.36925 -0.36277 -0.36254 -0.36021 -0.35736 -0.35574 -0.34512 -0.33905 -0.33146 -0.33047 -0.32936 -0.32774 -0.31614 -0.31579 -0.29229 -0.29046 -0.28700 -0.28564 -0.24405 -0.23119 -0.05488 -0.05349 -0.02149 -0.01957 -0.01729 -0.01465 -0.00177 0.00105 0.00330 0.01094 0.01199 0.01871 0.02336 0.02950 0.03535 0.04258 0.04561 0.05078 0.05495 0.05586 0.05709 0.05911 0.06880 0.07568 0.07745 0.07774 0.07927 0.08224 0.08869 0.09064 0.09314 0.09399 0.09819 0.10044 0.10256 0.10788 0.11202 0.11580 0.11609 0.11978 0.12217 0.12375 0.12549 0.12844 0.13243 0.13490 0.13683 0.14118 0.14769 0.14816 0.14970 0.15314 0.15672 0.15776 0.16099 0.16133 0.16788 0.17156 0.17445 0.18157 0.18372 0.18793 0.18923 0.19168 0.19368 0.19555 0.19849 0.20080 0.20431 0.20860 0.21587 0.21688 0.22102 0.22195 0.23043 0.23409 0.23549 0.24081 0.24230 0.24461 0.24964 0.25256 0.25586 0.25795 0.26326 0.26408 0.26720 0.27223 0.27523 0.27865 0.28326 0.28488 0.28981 0.29454 0.29598 0.29748 0.30118 0.30575 0.30764 0.30942 0.31263 0.32124 0.32207 0.32384 0.32678 0.33060 0.33311 0.33631 0.33819 0.34264 0.34765 0.35199 0.35760 0.35960 0.36581 0.37245 0.37661 0.38002 0.39011 0.39327 0.40632 0.41054 0.41449 0.41765 0.42135 0.42809 0.43318 0.43765 0.44242 0.45108 0.45816 0.46048 0.46375 0.46797 0.47108 0.47613 0.48230 0.48410 0.48642 0.49317 0.49783 0.49983 0.50243 0.50557 0.51538 0.51796 0.52566 0.52986 0.54000 0.54667 0.55176 0.56269 0.56751 0.57641 0.57876 0.58273 0.59102 0.60207 0.60618 0.61265 0.62472 0.62795 0.63482 0.63763 0.65122 0.65183 0.65483 0.66772 0.67770 0.68313 0.69104 0.69786 0.71025 0.71256 0.71423 0.71566 0.72310 0.73427 0.74515 0.75441 0.75943 0.76623 0.77254 0.77442 0.78349 0.79127 0.79709 0.80879 0.81866 0.83303 0.84168 0.84222 0.84936 0.85237 0.85492 0.85826 0.86293 0.86644 0.87103 0.87632 0.87963 0.88338 0.88666 0.89502 0.89795 0.90592 0.91640 0.92182 0.92359 0.92980 0.93470 0.94131 0.95329 0.96028 0.96645 0.97102 0.97892 0.98653 0.98786 0.99482 1.00869 1.01456 1.02535 1.03321 1.03943 1.05721 1.06157 1.06808 1.08329 1.09054 1.09645 1.11088 1.11471 1.12154 1.12369 1.13451 1.13743 1.15010 1.16064 1.16528 1.17008 1.17550 1.18256 1.19294 1.20077 1.21300 1.22515 1.22790 1.23361 1.24504 1.25271 1.25561 1.26598 1.28717 1.30198 1.30783 1.32154 1.32887 1.33877 1.35009 1.36322 1.37001 1.38570 1.39507 1.41738 1.42783 1.44166 1.46385 1.49012 1.50066 1.51248 1.52964 1.53230 1.54417 1.57119 1.58561 1.59252 1.60452 1.60998 1.61401 1.62836 1.63062 1.63621 1.64469 1.64622 1.65673 1.66152 1.67243 1.67598 1.68399 1.69177 1.71149 1.71417 1.73142 1.74503 1.74885 1.75816 1.77001 1.77666 1.78428 1.79132 1.79807 1.80296 1.80878 1.82113 1.82984 1.84104 1.84482 1.85226 1.86209 1.87371 1.88159 1.89687 1.91770 1.92623 1.94413 1.95372 1.96708 1.98703 1.99701 2.00310 2.02375 2.04413 2.05406 2.06723 2.10767 2.13372 2.14048 2.14863 2.16721 2.17600 2.18713 2.20780 2.24320 2.25653 2.26318 2.26972 2.27356 2.28551 2.28664 2.29780 2.30411 2.30723 2.31636 2.32322 2.33795 2.34111 2.35889 2.37649 2.37752 2.38254 2.39086 2.40840 2.41714 2.43569 2.44525 2.45795 2.46929 2.47500 2.49757 2.50303 2.50926 2.51470 2.53381 2.53909 2.54995 2.56601 2.56948 2.57576 2.58535 2.58961 2.59564 2.59944 2.60902 2.62810 2.65468 2.69331 2.70529 2.73220 2.74299 2.76256 2.76727 2.77647 2.78278 2.79746 2.81372 2.81986 2.83173 2.85185 2.86870 2.87756 2.89584 2.89855 2.91009 2.91953 2.93537 2.94117 2.95052 2.96042 2.96981 2.97751 2.99252 3.02387 3.02770 3.04612 3.06478 3.08150 3.08857 3.10980 3.13156 3.14807 3.14954 3.15617 3.19038 3.30289 3.31363 3.34081 3.34399 3.35870 3.37253 3.52696 3.53554 3.55587 3.57839 3.58634 3.60735 3.65783 3.69511 3.70923 3.72905 3.74969 3.78309 3.80074 3.81327 3.82506 3.83950 3.86656 3.90532 3.94698 3.95094 3.98100 3.99161 4.09012 4.16974 4.21749 4.36492 4.73147 4.77042 4.85441 4.87688 4.89905 4.91056 4.99353 5.02902 5.04011 5.04997 5.18871 5.19039 5.75875 5.76486 9.76844 9.77218 9.79959 9.80790 9.83956 9.85954 23.43414 23.44324 23.77156 23.78718 23.87712 23.89197 23.89545 23.92053 23.93904 23.95538 25.87450 25.89040 25.91537 25.93037 25.98265 25.98437 26.04166 26.06021 26.08544 26.10343 26.13914 26.17731 26.49917 26.52949 26.55671 26.61764 26.81764 26.84715 35.53740 35.57590 35.59854 35.60338 49.97951 49.98551 215.76350 215.76758 215.80007 215.81073 215.86150 215.88606 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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.041451 -0.363503 -0.105420 -0.410393 -0.187296 -0.286565 -0.451093 -0.435643 0.194203 0.417716 -0.161754 -0.130236 -0.244408 -0.230585 -0.348625 -0.301616 -0.705408 -1.422601 0.678030 1.233008 0.159971 0.162973 0.173991 0.197305 0.166265 0.191637 0.188737 0.178534 0.194197 0.186447 0.241184 0.255711 0.338509 0.356179 0.155115 0.156887 -0.00000 -0.2920 -1.0514 7.4569 7.5363 -207.9397 -196.1364 -159.9983 -2.6783 -0.3565 22.2898 -19.9149 -8.1116 28.0265 -2.6783 -0.3565 22.2898 -11.8391 -77.1817 21.2621 -4.5598 -36.9942 112.9471 3.1238 2.1308 69.2105 -1.2365 -13572.9786 -2987.7602 -1178.2035 -27.0979 -7.3668 -20.4636 240.0489 4.8034 28.0836 -2995.9717 -2313.1254 -642.7111 348.1689 -4.4047 9.3082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 PAULAPLA 2021-11-17T00:00:00.000 0 Electronic spectrum triforine_RS CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.567114 RMSD=5.139e-09 PG=C01 [X(C10H14Cl6N4O2)] 0 5.3531704411 0.4893473432 0.836164348 0 3.581455544 1.7798674696 -1.1218055358 0 2.9140896807 1.8509209128 1.7290010402 0 -3.4269569639 1.5164485712 -1.4984066379 0 -5.471903962 0.0021791709 -0.0294124481 0 -3.4061352652 1.471842656 1.4380566962 0 4.0916317629 -3.0955102182 0.490711634 0 -3.7626761918 -3.4879439392 0.1095720779 0 1.4077590978 -0.4849126059 0.2227463957 0 -1.4272247942 -0.4376594042 0.0926932267 0 3.4287457692 -1.2997199413 -0.7676882574 0 -3.1718177231 -1.6529248573 -1.1289997459 0 -0.7391814989 -1.1212805176 1.1984008433 0 0.611271316 -0.4604503314 1.4493175501 0 -0.6245730917 -0.4931073453 -1.1341007116 0 0.7359973758 0.1603225531 -0.9019895597 0 2.8314468603 -0.5337961617 0.3136227411 0 -2.8262182125 -0.7840804864 -0.0194615601 0 3.6196407738 0.8381103258 0.4224894164 0 -3.7320549988 0.4961175373 -0.0380514797 0 3.9866011644 -2.5181882885 -0.5856596275 0 -3.5980920577 -2.9277386999 -0.9677778291 0 -0.5968514655 -2.1907506855 0.9765530538 0 -1.344092945 -1.0344312799 2.103062112 0 -0.4708155882 -1.5339671925 -1.4585424139 0 -1.1269860758 0.0447320016 -1.9377813406 0 1.1414537197 -1.0037126027 2.2342940888 0 0.4345650583 0.5646695136 1.8009937254 0 0.5960322114 1.2366856372 -0.7268245104 0 1.3270379849 0.040369513 -1.8107675958 0 3.0809268356 -1.0516045105 1.2399822168 0 -3.132048649 -1.3120308282 0.8837734667 0 3.3814610915 -0.945986274 -1.7139011396 0 -3.0678594936 -1.315779308 -2.0773279823 0 4.3534839876 -2.9558915227 -1.526130733 0 -3.7892194559 -3.4292419144 -1.9282994929 Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3532,.4893,.8362;3.5815,1.7799,-1.1218;2.9141,1.8509,1.729;-3.427,1.5164,-1.4984;-5.4719,.0022,-.0294;-3.4061,1.4718,1.4381;4.0916,-3.0955,.4907;-3.7627,-3.4879,.1096;1.4078,-.4849,.2227;-1.4272,-.4377,.0927;3.4287,-1.2997,-.7677;-3.1718,-1.6529,-1.129;-.7392,-1.1213,1.1984;.6113,-.4605,1.4493;-.6246,-.4931,-1.1341;.736,.1603,-.902;2.8314,-.5338,.3136;-2.8262,-.7841,-.0195;3.6196,.8381,.4225;-3.7321,.4961,-.0381;3.9866,-2.5182,-.5857;-3.5981,-2.9277,-.9678;-.5969,-2.1908,.9766;-1.3441,-1.0344,2.1031;-.4708,-1.534,-1.4585;-1.127,.0447,-1.9378;1.1415,-1.0037,2.2343;.4346,.5647,1.801;.596,1.2367,-.7268;1.327,.0404,-1.8108;3.0809,-1.0516,1.24;-3.132,-1.312,.8838;3.3815,-.946,-1.7139;-3.0679,-1.3158,-2.0773;4.3535,-2.9559,-1.5261;-3.7892,-3.4292,-1.9283; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/octanol/CONF14/o #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 triforine_RS CONF14 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 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 1164 A 1032 A 1032 1532 1164 110 110 2961.1360134137 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0574442331 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.939058 0.000000 2.932602 2.928741 0.000000 9.143074 7.023465 7.122984 0.000000 10.870547 9.290684 8.765544 2.938157 0.000000 8.834761 7.448100 6.338264 2.936876 2.929296 0.000000 3.816022 5.160407 5.233273 9.041899 10.066152 8.830328 0.000000 9.972234 9.121535 8.700875 5.267091 3.888668 5.146987 7.873336 0.000000 4.109956 3.414968 3.161321 5.508384 6.901493 5.336614 3.753691 5.980335 0.000000 6.883738 5.610643 5.173211 3.216996 4.070356 3.061419 6.138434 3.841725 2.838359 0.000000 3.078395 3.103639 4.052760 7.447511 9.025606 7.698212 2.290819 7.567989 2.393587 5.006381 0.000000 9.007032 7.575673 7.581779 3.201013 3.039549 4.050785 7.580384 2.291390 4.915689 2.452144 6.619874 0.000000 6.312059 5.698063 4.739400 4.631903 5.016807 3.727515 5.266418 3.991010 2.442585 1.470827 4.611829 3.408395 0.000000 4.874800 4.522355 3.274696 5.376290 6.277395 4.457964 4.469382 5.485622 1.462692 2.448758 3.682071 4.730907 1.524263 0.000000 6.370289 4.780925 5.119956 3.467620 4.996225 4.267799 5.626287 4.512589 2.443660 1.467088 4.149009 2.798867 2.418326 2.863988 0.000000 4.944464 3.281444 3.811079 4.418708 6.270920 4.934893 4.878560 5.879725 1.460350 2.454894 3.066049 4.313979 2.868850 2.435069 1.527088 0.000000 2.771094 2.824182 2.774347 6.830415 8.327699 6.647885 2.860386 7.228491 1.427422 4.265482 1.453492 6.274774 3.725232 2.494867 3.747217 2.520004 0.000000 8.322026 6.989083 6.553739 2.800107 2.760065 2.747699 7.311609 2.864346 4.251439 1.445603 6.320625 1.451001 2.439798 3.752117 2.484819 3.789477 5.672985 0.000000 1.816009 1.809202 1.797376 7.335157 9.141071 7.127028 3.962424 8.562200 2.585093 5.216053 2.454238 7.398397 4.841548 3.433791 4.712586 3.244848 1.585947 6.661525 0.000000 9.127191 7.503997 7.009223 1.807428 1.808625 1.799211 8.624932 3.986913 5.239096 2.490236 7.418522 2.474352 3.619680 4.689539 3.440397 4.563183 6.653116 1.568373 7.374041 0.000000 3.596438 4.350273 5.059353 8.489537 9.804335 8.641084 1.225931 7.840604 3.382034 5.839373 1.352406 7.230965 5.240920 4.446152 5.066031 4.223850 2.465949 7.052816 3.523601 8.304431 0.000000 9.749656 8.586686 8.515675 4.479024 3.602238 5.018088 7.828614 1.225398 5.695901 3.469547 7.215742 1.353829 4.016091 5.445053 3.846675 5.322103 6.979392 2.467866 8.258942 3.550370 7.605348 0.000000 6.527281 6.134099 5.406292 5.279986 5.439397 4.638928 4.799636 3.529421 2.737987 2.131679 4.476801 3.369430 1.101472 2.162639 2.708804 3.291345 3.864997 2.817950 5.221091 4.251845 4.853428 3.651167 0.000000 6.984287 6.525418 5.157257 4.880152 4.760340 3.312953 6.032812 3.980361 3.377906 2.098721 5.575982 3.764218 1.091729 2.140160 3.360054 3.845068 4.570324 2.600861 5.565015 3.553774 6.151996 4.253843 1.778895 0.000000 6.578624 5.245550 5.751129 4.247987 5.423379 5.103066 5.201340 4.136829 2.730621 2.126721 3.967207 2.723630 2.702162 3.283139 1.101042 2.153315 3.878898 2.860281 5.088896 4.095695 4.647492 3.458801 2.525260 3.700970 0.000000 7.062923 5.083890 5.747861 2.765658 4.745734 4.315953 6.556880 4.859868 3.372438 2.108476 4.891969 2.778039 3.368325 3.840467 1.089767 2.134697 4.590502 2.693375 5.360111 3.255627 5.877548 3.985330 3.711034 4.188096 1.775534 0.000000 4.682153 4.996532 3.398013 6.415188 7.062060 5.238600 4.014878 5.893754 2.094372 3.391899 3.785660 5.507952 2.150276 1.091978 3.837402 3.369814 2.601130 4.568378 3.579994 5.582484 4.282597 6.034769 2.452076 2.489198 4.064188 4.863257 0.000000 5.012908 4.463449 2.794220 5.167522 6.209119 3.963037 5.337405 6.074654 2.130632 2.718311 4.363392 5.148649 2.140847 1.098076 3.294760 2.749632 3.027200 3.970629 3.481343 4.554943 5.274191 6.010435 3.055464 2.410808 3.981026 4.084999 1.774053 0.000000 5.062787 3.060034 3.432456 4.105855 6.231391 4.556243 5.698204 6.482285 2.127084 2.751111 3.802537 4.765321 3.324048 2.759728 2.155907 1.099468 3.035493 4.036788 3.259140 4.444681 5.061123 5.915333 4.008963 4.114647 3.057792 2.419909 3.753011 2.620600 0.000000 4.839171 2.929662 4.280980 4.987669 7.028534 5.916663 4.772162 6.483972 2.101813 3.381958 2.702042 4.855075 3.830638 3.375100 2.133369 1.090686 2.665698 4.597612 3.298462 5.380023 3.888494 5.811816 4.055663 4.858827 2.415549 2.457313 4.181755 3.757156 1.772138 0.000000 2.775012 3.720995 2.948157 7.513070 8.710496 6.963404 2.400100 7.351767 2.038480 4.692188 2.052628 6.713455 3.820970 2.548035 4.436093 3.399339 1.090187 6.045836 2.128269 7.102502 2.510793 7.280342 3.859158 4.508437 4.486600 5.385784 2.180024 3.151239 3.908875 3.684509 0.000000 8.674455 7.658546 6.875643 3.709724 2.834780 2.851720 7.450963 2.394092 4.661645 2.072862 6.765464 2.041824 2.420989 3.880396 3.321127 4.507611 6.041026 1.089999 7.100789 2.116405 7.368122 2.501190 2.684768 2.181860 3.552163 3.717829 4.492415 4.133283 4.794640 5.382657 6.228625 0.000000 3.528548 2.796579 4.460348 7.243244 9.061931 7.864617 3.159923 7.799058 2.803336 5.161941 1.011277 6.617200 5.048953 4.232688 4.073031 2.980201 2.140857 6.436818 2.793545 7.449178 2.027546 7.293710 4.961346 6.075187 3.905248 4.621444 4.539737 4.829158 3.673825 2.280994 2.971010 7.021945 0.000000 9.091791 7.396583 7.765298 2.913008 3.422047 4.499244 7.811567 3.159684 5.100181 2.858631 6.627314 1.011830 4.023800 5.167671 2.745199 4.246130 6.413264 2.139137 7.457277 2.807628 7.310012 2.027477 4.024630 4.530584 2.678645 2.374332 6.033721 5.553778 4.665087 4.607094 6.991560 2.961799 6.470128 0.000000 4.295286 4.815280 5.981069 8.974289 10.369600 9.412913 2.038557 8.296425 4.223932 6.509891 2.042861 7.647588 6.060042 5.393021 5.567768 4.815242 3.401152 7.650813 4.327828 8.916652 1.100306 7.971205 5.599526 7.023207 5.029941 6.261689 5.316854 6.230733 5.686391 4.268252 3.591252 8.033873 2.240492 7.620376 0.000000 10.323802 9.061573 9.283874 4.977539 4.267534 5.958166 8.250503 2.038890 6.348595 4.314278 7.614519 2.043372 4.940210 6.291768 4.389376 5.866504 7.565913 3.401163 8.867227 4.357150 7.943305 1.100290 4.490350 5.288255 3.850265 4.376765 6.893614 6.906469 6.514972 6.182888 7.930327 3.580811 7.591521 2.238145 8.166359 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4173,-.3723,-.4067;3.5972,-1.4414,1.6383;3.1068,-1.9972,-1.1952;-3.4256,-1.5325,1.6063;-5.451,-.3892,-.1891;-3.2305,-1.9473,-1.2946;3.9612,3.1425,-.7038;-3.9116,3.1299,-.7955;1.3987,.4537,-.161;-1.4331,.2618,-.1713;3.3136,1.5304,.7894;-3.3061,1.5493,.749;-.7145,.8027,-1.3351;.6796,.1908,-1.4073;-.7094,.5556,1.0706;.6933,-.0455,1.0163;2.8211,.5709,-.185;-2.8518,.5391,-.1882;3.6815,-.7527,-.0326;-3.6925,-.7731,-.0121;3.8203,2.7358,.4441;-3.7846,2.756,.3645;-.639,1.9002,-1.2798;-1.2589,.54,-2.2442;-.6273,1.6416,1.2321;-1.232,.1218,1.9229;1.2285,.6345,-2.2406;.5754,-.8853,-1.5993;.6177,-1.1423,1.0083;1.222,.2497,1.9234;3.0999,.9509,-1.1681;-3.1285,.9002,-1.1787;3.2271,1.3271,1.7763;-3.2428,1.3716,1.7431;4.1078,3.3361,1.3203;-4.0577,3.3898,1.2215; 0.3324222 0.0855306 0.0773502 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= 1032 RedAO= T EigKep= 1.05D-06 NBF= 1032 NBsUse= 1032 1.00D-06 EigRej= -1.00D+00 NBFU= 1032 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= 1127 1123 1126 1126 1127 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.57081481597 -3520.64173092140 -0.070916105428 -3520.63939585916 0.002335062236 -3520.64285362775 -0.003457768593 -3520.64290871155 -0.000055083799 -3520.64291243824 -0.000003726691 -3520.64291411091 -0.000001672673 -3520.64291414987 -0.000000038952 -3520.64291415735 -0.000000007488 -3520.64291415783 -0.000000000480 -3520.64291415795 -0.000000000117 -3520.64291415786 0.000000000091 -3520.64291416 12 3.510680404485e+03 -1.425471543040e+04 4.262316322350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772134748 LenY= 3770778688 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. PT36064.800S 2021-11-17T11:35:53.000 -101.57585 -101.57566 -101.57459 -101.57203 -101.57197 -101.57075 -19.11406 -19.11282 -14.35956 -14.35748 -14.32584 -14.32474 -10.36472 -10.36464 -10.28601 -10.28457 -10.27776 -10.27415 -10.20137 -10.19898 -10.19760 -10.19598 -9.49093 -9.49065 -9.48968 -9.48695 -9.48688 -9.48562 -7.25517 -7.25490 -7.25402 -7.25131 -7.25130 -7.24995 -7.24573 -7.24563 -7.24549 -7.24536 -7.24446 -7.24431 -7.24174 -7.24167 -7.24162 -7.24145 -7.24040 -7.24033 -1.05745 -1.05595 -0.98879 -0.98039 -0.93813 -0.93042 -0.92712 -0.90337 -0.84537 -0.84459 -0.84102 -0.84061 -0.77814 -0.77188 -0.73914 -0.67098 -0.66237 -0.63514 -0.63287 -0.60842 -0.60458 -0.57958 -0.56502 -0.54592 -0.52429 -0.51298 -0.50757 -0.50417 -0.49182 -0.48808 -0.47098 -0.47001 -0.46403 -0.46036 -0.45776 -0.44502 -0.44297 -0.42280 -0.42063 -0.41741 -0.41154 -0.40914 -0.38611 -0.36894 -0.36827 -0.36187 -0.36160 -0.35912 -0.35615 -0.35450 -0.34352 -0.33746 -0.33016 -0.32926 -0.32811 -0.32649 -0.31515 -0.31489 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0.85861 0.86091 0.87281 0.87497 0.88057 0.88575 0.89542 0.90125 0.90315 0.91201 0.91834 0.92528 0.93254 0.93705 0.95208 0.95417 0.96484 0.96735 0.97236 0.98074 0.98344 0.99887 1.00375 1.00751 1.01556 1.02379 1.02854 1.03494 1.04147 1.04627 1.05353 1.05950 1.06601 1.06958 1.07168 1.07875 1.09006 1.09390 1.10237 1.10353 1.10875 1.11349 1.11724 1.11988 1.12128 1.12621 1.13174 1.13835 1.14050 1.14477 1.14804 1.15020 1.15269 1.15681 1.15885 1.16340 1.16653 1.17196 1.17509 1.17615 1.17959 1.17989 1.18178 1.18388 1.19218 1.19656 1.19765 1.20463 1.20799 1.21250 1.21684 1.22114 1.22510 1.23234 1.23632 1.24106 1.24446 1.25085 1.25324 1.25601 1.25878 1.26284 1.26559 1.27113 1.27593 1.28715 1.29224 1.29822 1.30442 1.30865 1.31044 1.31139 1.31974 1.33069 1.33233 1.33537 1.33727 1.34196 1.34459 1.35157 1.35351 1.36101 1.36917 1.37231 1.37454 1.38303 1.38556 1.39675 1.39931 1.40126 1.41239 1.41618 1.41972 1.42744 1.43661 1.44189 1.44430 1.45546 1.45725 1.46141 1.46662 1.47766 1.47987 1.48149 1.49339 1.49790 1.50965 1.51833 1.52194 1.53304 1.53694 1.54379 1.54995 1.55220 1.55828 1.56481 1.57510 1.58120 1.58701 1.59369 1.60022 1.61236 1.62201 1.62751 1.62923 1.64602 1.65111 1.65919 1.66730 1.66940 1.67472 1.69854 1.70802 1.71674 1.72169 1.72701 1.74494 1.74688 1.75588 1.76114 1.77077 1.78340 1.78586 1.80994 1.81303 1.82333 1.83201 1.83603 1.85410 1.85900 1.87561 1.87790 1.88479 1.88792 1.89425 1.91338 1.91522 1.92710 1.93548 1.95355 1.96027 1.97501 1.98242 1.98372 1.99453 1.99605 2.00688 2.01593 2.02064 2.02910 2.03733 2.04227 2.05067 2.06166 2.06652 2.07563 2.08106 2.08483 2.09343 2.09962 2.10753 2.10816 2.11421 2.11918 2.11988 2.12495 2.13328 2.13792 2.14161 2.14735 2.14925 2.15453 2.15758 2.16093 2.17096 2.17929 2.18438 2.19004 2.19448 2.20681 2.22562 2.22739 2.23277 2.23639 2.24519 2.24901 2.26468 2.27456 2.27624 2.28200 2.28868 2.29511 2.29857 2.30885 2.31148 2.32797 2.33148 2.33763 2.34354 2.34707 2.35630 2.35952 2.37302 2.37570 2.38259 2.39355 2.40227 2.41401 2.41953 2.43284 2.43645 2.44275 2.45562 2.46801 2.47025 2.47791 2.48077 2.48471 2.49276 2.50292 2.50849 2.51809 2.52579 2.53899 2.55688 2.57052 2.57562 2.58359 2.59536 2.61536 2.61972 2.62858 2.63980 2.66606 2.67343 2.68162 2.68766 2.69815 2.71204 2.71634 2.72455 2.73725 2.74627 2.75816 2.78029 2.78661 2.79930 2.80841 2.81588 2.83223 2.84858 2.85675 2.87681 2.88578 2.88890 2.90263 2.91590 2.91917 2.92715 2.93297 2.94270 2.94416 2.95270 2.95762 2.96223 2.98082 2.98360 2.98746 2.99809 3.01112 3.01775 3.03074 3.03394 3.06473 3.07744 3.08878 3.09368 3.10395 3.11587 3.12230 3.13280 3.13610 3.13970 3.15729 3.17149 3.17434 3.18775 3.19219 3.19706 3.22013 3.23036 3.24863 3.26446 3.27174 3.27730 3.28763 3.29596 3.29949 3.31194 3.31501 3.32500 3.33474 3.34541 3.35598 3.36272 3.37124 3.38261 3.38853 3.39670 3.40379 3.42252 3.43628 3.43907 3.45016 3.45255 3.47227 3.49046 3.51934 3.52893 3.53370 3.54488 3.54494 3.55991 3.57936 3.58783 3.60170 3.61017 3.62579 3.63806 3.63924 3.64083 3.64537 3.66132 3.66276 3.68660 3.69272 3.69976 3.70768 3.71875 3.72815 3.73199 3.73797 3.74796 3.77480 3.78732 3.79423 3.79643 3.81213 3.83252 3.85515 3.86507 3.87067 3.88853 3.89814 3.90334 3.92203 3.93220 3.94811 3.96756 3.99082 4.01087 4.02972 4.04689 4.05611 4.06650 4.07293 4.08771 4.10603 4.10947 4.12095 4.13686 4.14668 4.16122 4.17613 4.18364 4.19205 4.19718 4.21878 4.23857 4.24775 4.24838 4.25793 4.26923 4.28900 4.29215 4.32065 4.33427 4.35226 4.35463 4.36173 4.38351 4.40144 4.41070 4.43477 4.43847 4.45799 4.49583 4.50669 4.53813 4.54201 4.55887 4.57575 4.57758 4.58835 4.61929 4.65228 4.66481 4.68171 4.69563 4.70710 4.72080 4.72999 4.73666 4.74834 4.76704 4.77266 4.77604 4.78671 4.79842 4.80844 4.81606 4.82765 4.84507 4.85205 4.86129 4.89890 4.90815 4.92929 4.95784 4.98578 4.99799 5.03261 5.06591 5.07840 5.09662 5.11179 5.11407 5.11787 5.12543 5.12906 5.15887 5.17339 5.17420 5.18090 5.18688 5.18856 5.18942 5.19945 5.20313 5.20515 5.21600 5.22300 5.23217 5.23873 5.24187 5.24379 5.24930 5.25186 5.25311 5.25677 5.26543 5.27733 5.28760 5.31233 5.31995 5.32740 5.32750 5.34234 5.34812 5.36147 5.36716 5.37769 5.39547 5.44102 5.44801 5.55903 5.57356 5.57692 5.58518 5.59435 5.59899 5.61028 5.61363 5.62423 5.62977 5.64223 5.65321 5.68044 5.79339 5.79826 5.80974 5.81177 5.83053 5.83253 5.84875 5.85559 5.87567 5.87999 5.89958 5.90523 5.95230 5.96657 6.00083 6.05842 6.10389 6.12470 6.26701 6.26946 6.28804 6.29017 6.70026 6.70165 6.84690 6.85407 7.13822 7.14655 7.16543 7.17318 7.18502 7.18598 7.24783 7.31943 7.35759 7.36460 7.37089 7.39089 7.41093 7.45217 7.46599 7.49543 7.51789 7.51876 7.53889 7.54492 7.56302 7.59493 7.60737 7.62784 7.73691 7.77605 7.79126 7.80652 7.85117 7.88250 7.92509 7.93214 7.96395 7.97793 8.02335 8.06441 8.07379 8.08739 8.11552 8.23831 8.25896 8.26816 8.29247 8.30903 8.32955 8.39667 8.45788 8.47762 8.56289 8.70022 10.03593 10.04650 10.05280 10.06186 10.08462 10.10508 10.36923 10.37610 10.61286 10.62910 10.63291 10.64922 10.68581 10.72095 10.80283 10.82697 10.85747 10.92102 11.15382 11.16790 11.22784 11.23708 11.32654 11.44443 11.45215 11.47627 14.37618 14.37929 14.41962 14.42251 14.65370 14.65556 14.80828 14.80898 15.03161 15.03429 23.85622 23.87922 24.40091 24.41682 24.45704 24.47426 24.54650 24.57910 25.09961 25.10582 26.04857 26.06162 26.24313 26.24912 26.30693 26.30938 26.50743 26.54322 26.73554 26.73701 26.80123 26.80842 28.11003 28.13440 28.21170 28.25930 28.35130 28.39951 36.07383 36.12294 36.16361 36.16703 50.41063 50.41199 216.07009 216.07831 216.08657 216.10211 216.14911 216.16970 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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.778532 -0.590900 -0.718159 -0.635740 -0.648882 -0.578933 -0.733988 -0.708927 -0.507824 -0.464713 -0.600708 -0.524781 0.041839 0.253613 -0.022329 0.012526 -0.041024 -0.163198 2.040891 1.587317 0.644403 0.622970 0.154568 0.162266 0.157681 0.183613 0.156007 0.180409 0.162316 0.171552 0.188127 0.213737 0.220999 0.237176 0.161104 0.165525 -0.00000 -0.2596 -1.2343 7.4052 7.5119 -206.3915 -195.0481 -159.5531 -2.6583 -0.3663 21.8827 -19.3940 -8.0505 27.4445 -2.6583 -0.3663 21.8827 -11.1753 -78.8796 21.0474 -4.2838 -40.4949 112.3198 3.2768 1.8468 68.2491 -1.2309 -13490.6449 -2978.0593 -1177.4014 -26.9852 -7.3272 -20.6956 235.2259 4.6053 26.8155 -2979.1858 -2301.3084 -640.7346 341.7712 -4.6909 8.7491 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 PAULAPLA 2021-11-17T00:00:00.000 0 Single Point triforine_RS CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6429142 RMSD=3.248e-09 Dipole=0.0199369,0.9390174,-2.8021764 Quadrupole=-14.4579578,-10.2678309,24.7257887,1.0186746,-2.3468121,11.3685299 PG=C01 [X(C10H14Cl6N4O2)] 0 5.3531704411 0.4893473432 0.836164348 0 3.581455544 1.7798674696 -1.1218055358 0 2.9140896807 1.8509209128 1.7290010402 0 -3.4269569639 1.5164485712 -1.4984066379 0 -5.471903962 0.0021791709 -0.0294124481 0 -3.4061352652 1.471842656 1.4380566962 0 4.0916317629 -3.0955102182 0.490711634 0 -3.7626761918 -3.4879439392 0.1095720779 0 1.4077590978 -0.4849126059 0.2227463957 0 -1.4272247942 -0.4376594042 0.0926932267 0 3.4287457692 -1.2997199413 -0.7676882574 0 -3.1718177231 -1.6529248573 -1.1289997459 0 -0.7391814989 -1.1212805176 1.1984008433 0 0.611271316 -0.4604503314 1.4493175501 0 -0.6245730917 -0.4931073453 -1.1341007116 0 0.7359973758 0.1603225531 -0.9019895597 0 2.8314468603 -0.5337961617 0.3136227411 0 -2.8262182125 -0.7840804864 -0.0194615601 0 3.6196407738 0.8381103258 0.4224894164 0 -3.7320549988 0.4961175373 -0.0380514797 0 3.9866011644 -2.5181882885 -0.5856596275 0 -3.5980920577 -2.9277386999 -0.9677778291 0 -0.5968514655 -2.1907506855 0.9765530538 0 -1.344092945 -1.0344312799 2.103062112 0 -0.4708155882 -1.5339671925 -1.4585424139 0 -1.1269860758 0.0447320016 -1.9377813406 0 1.1414537197 -1.0037126027 2.2342940888 0 0.4345650583 0.5646695136 1.8009937254 0 0.5960322114 1.2366856372 -0.7268245104 0 1.3270379849 0.040369513 -1.8107675958 0 3.0809268356 -1.0516045105 1.2399822168 0 -3.132048649 -1.3120308282 0.8837734667 0 3.3814610915 -0.945986274 -1.7139011396 0 -3.0678594936 -1.315779308 -2.0773279823 0 4.3534839876 -2.9558915227 -1.526130733 0 -3.7892194559 -3.4292419144 -1.9282994929