Gaussian 16 GINC-GALILEO SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 19-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 27 27 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 198.15919999999994 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:0,1.179,0;-4.803,1.279,0;4.803,1.279,0;-1.215,-.898,0;1.215,-.899,0;-1.167,.506,0;1.167,.506,0;0,-1.592,0;-2.45,-1.569,0;2.45,-1.569,0;-2.373,1.202,0;2.373,1.202,0;-3.603,.538,0;3.602,.538,0;-3.641,-.85,0;3.642,-.85,0;0,-2.681,0;-2.49,-2.657,0;2.49,-2.656,0;-2.355,2.291,0;2.355,2.291,0;-4.588,-1.383,0;4.589,-1.383,0;-4.774,2.29,0;-5.693,.8,0;4.774,2.29,-.001;5.693,.799,-.001; g16 /usr/local/g16/l1.exe "/home/sgervasoni/temp/proflavine_0/geom/Gau-29768.inp" -scrdir="/home/sgervasoni/temp/proflavine_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 6 7 13 24 25 14 26 27 6 8 9 7 8 10 11 12 17 15 18 16 19 13 20 14 21 15 16 22 23 1.3472 1.3472 1.4103 1.0114 1.0107 1.4112 1.0114 1.0112 1.4048 1.3992 1.4055 1.4058 1.3987 1.405 1.3924 1.3924 1.089 1.3912 1.0887 1.3921 1.0877 1.3978 1.0891 1.3969 1.0891 1.3885 1.3886 1.0867 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 13 24 14 14 26 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 4 4 15 5 5 16 6 6 13 7 7 14 2 2 11 3 3 12 9 9 13 10 10 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 24 25 25 26 27 27 8 9 9 8 10 10 4 11 11 5 12 12 5 17 17 15 18 18 16 19 19 13 20 20 14 21 21 11 15 15 12 16 16 13 22 22 14 23 23 120.0566 120.0523 120.0154 119.9323 120.0309 119.9869 119.9821 117.7767 120.4742 121.7492 117.7425 120.437 121.8206 121.9298 120.0384 118.0318 121.9284 120.0384 118.0332 120.5661 119.7347 119.6992 120.3647 120.6216 119.0136 120.4218 120.5877 118.9904 121.6483 119.0429 119.3088 121.6288 119.0429 119.3283 119.9428 120.1271 119.9301 119.9447 120.0233 120.032 119.5509 119.5087 120.9403 119.4472 119.53 121.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 24 24 25 25 26 26 27 27 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 4 4 1 1 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 2 2 11 11 3 3 12 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 7 7 13 13 13 13 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 11 5 12 11 15 11 15 12 16 12 16 1 11 1 11 5 17 5 17 15 18 15 18 1 12 1 12 4 17 4 17 16 19 16 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 2 15 2 15 3 16 3 16 9 22 9 22 10 23 10 23 0.0 180.0 0.0 180.0 0.0 180.0 180.0 0.0 -0.0654 179.9346 -179.9346 0.0654 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 27 1.00e+00 60 F Berny optimization. local minimum Step number 33 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00683 0.00698 0.01333 0.01436 0.02038 0.02051 0.02058 0.02067 0.02076 0.02102 0.02112 0.02114 0.02121 0.02128 0.02130 0.02144 0.02153 0.02180 0.02189 0.02204 0.02217 0.02302 0.02773 0.03050 0.12118 0.13330 0.14647 0.15558 0.15651 0.15867 0.15993 0.16004 0.16013 0.16066 0.16148 0.19935 0.21893 0.21932 0.22463 0.22761 0.23594 0.24055 0.24527 0.24567 0.24973 0.26453 0.31589 0.34880 0.34904 0.34941 0.35032 0.35195 0.35249 0.35353 0.37231 0.38167 0.38843 0.40628 0.41185 0.42487 0.44293 0.44454 0.45067 0.45505 0.45730 0.45769 0.46030 0.46172 0.46369 0.46907 0.47787 0.49014 0.49969 0.54045 0.55935 -2.23424652e-11 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 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 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 2.55147 2.55147 2.61757 1.91084 1.91069 2.61757 1.91084 1.91069 2.73457 2.63862 2.69842 2.73458 2.63861 2.69843 2.68706 2.68706 2.05634 2.58210 2.05387 2.58210 2.05387 2.61774 2.05250 2.61774 2.05250 2.71619 2.71619 2.05299 2.05299 2.07200 2.02548 2.02715 1.96293 2.02547 2.02715 1.96293 2.05874 2.07227 2.15217 2.05874 2.07227 2.15217 2.13937 2.07381 2.06999 2.13937 2.07381 2.06999 2.09814 2.09252 2.09252 2.11487 2.07142 2.09689 2.11488 2.07142 2.09689 2.11946 2.05804 2.10568 2.11946 2.05804 2.10568 2.12946 2.06879 2.08384 2.12946 2.06878 2.08384 2.10591 2.10266 2.07461 2.10591 2.10266 2.07461 -0.00147 -3.13851 0.00147 3.13851 0.36344 -2.82885 2.72923 -0.46306 -0.36342 2.82887 -2.72920 0.46309 0.00042 3.13747 -3.13946 -0.00241 0.00066 -3.14089 3.14046 -0.00109 -0.00228 3.13898 3.14112 -0.00080 -0.00042 -3.13747 3.13946 0.00241 -0.00066 3.14089 -3.14046 0.00109 0.00228 -3.13898 -3.14112 0.00080 -3.13991 0.00050 0.00606 -3.13672 3.13991 -0.00050 -0.00606 3.13672 0.00348 -3.13555 -3.13778 0.00638 -0.00348 3.13555 3.13778 -0.00638 3.08550 -0.00497 -0.05487 3.13784 -3.08550 0.00497 0.05488 -3.13783 -3.09212 0.04694 0.00013 3.13920 3.09212 -0.04695 -0.00013 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.55147 2.55147 2.61757 1.91084 1.91069 2.61757 1.91084 1.91069 2.73457 2.63862 2.69843 2.73457 2.63862 2.69843 2.68706 2.68706 2.05634 2.58210 2.05387 2.58210 2.05387 2.61774 2.05250 2.61774 2.05250 2.71619 2.71619 2.05299 2.05299 2.07200 2.02547 2.02715 1.96293 2.02547 2.02715 1.96293 2.05874 2.07227 2.15217 2.05874 2.07227 2.15217 2.13937 2.07381 2.06999 2.13937 2.07381 2.06999 2.09814 2.09252 2.09252 2.11487 2.07142 2.09689 2.11487 2.07142 2.09689 2.11946 2.05804 2.10568 2.11946 2.05804 2.10568 2.12946 2.06878 2.08384 2.12946 2.06878 2.08384 2.10591 2.10266 2.07461 2.10591 2.10266 2.07461 -0.00148 -3.13851 0.00147 3.13851 0.36344 -2.82885 2.72922 -0.46307 -0.36343 2.82886 -2.72920 0.46309 0.00042 3.13747 -3.13946 -0.00241 0.00066 -3.14089 3.14046 -0.00109 -0.00228 3.13898 3.14112 -0.00080 -0.00042 -3.13747 3.13946 0.00241 -0.00066 3.14089 -3.14046 0.00109 0.00228 -3.13898 -3.14112 0.00080 -3.13991 0.00050 0.00606 -3.13672 3.13991 -0.00050 -0.00606 3.13672 0.00348 -3.13555 -3.13778 0.00638 -0.00348 3.13555 3.13778 -0.00638 3.08550 -0.00497 -0.05488 3.13784 -3.08550 0.00497 0.05488 -3.13784 -3.09212 0.04695 0.00013 3.13920 3.09212 -0.04695 -0.00013 -3.13920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000013 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.614471e-11 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 6 7 13 24 25 14 26 27 6 8 9 7 8 10 11 12 17 15 18 16 19 13 20 14 21 15 16 22 23 1.3502 1.3502 1.3852 1.0112 1.0111 1.3852 1.0112 1.0111 1.4471 1.3963 1.4279 1.4471 1.3963 1.4279 1.4219 1.4219 1.0882 1.3664 1.0869 1.3664 1.0869 1.3852 1.0861 1.3852 1.0861 1.4373 1.4373 1.0864 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 13 24 14 14 26 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 4 4 15 5 5 16 6 6 13 7 7 14 2 2 11 3 3 12 9 9 13 10 10 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 24 25 25 26 27 27 8 9 9 8 10 10 4 11 11 5 12 12 5 17 17 15 18 18 16 19 19 13 20 20 14 21 21 11 15 15 12 16 16 13 22 22 14 23 23 118.717 116.0513 116.1474 112.4678 116.051 116.1471 112.4678 117.9571 118.7325 123.3103 117.9572 118.7324 123.3104 122.5771 118.8208 118.6017 122.577 118.8208 118.6018 120.2146 119.8926 119.8928 121.1734 118.6835 120.1432 121.1735 118.6833 120.1432 121.4363 117.917 120.6467 121.4363 117.917 120.6467 122.009 118.5327 119.3953 122.0092 118.5325 119.3953 120.6599 120.4735 118.8665 120.6598 120.4737 118.8663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 24 24 25 25 26 26 27 27 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 4 4 1 1 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 2 2 11 11 3 3 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 7 7 13 13 13 13 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 11 5 12 11 15 11 15 12 16 12 16 1 11 1 11 5 17 5 17 15 18 15 18 1 12 1 12 4 17 4 17 16 19 16 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 2 15 2 15 3 16 3 16 9 22 9 22 10 23 10 -0.0845 -179.8236 0.0845 179.8234 20.8234 -162.0812 156.3732 -26.5314 -20.8225 162.0822 -156.3716 26.5331 0.0241 179.7638 -179.8779 -0.1382 0.0381 -179.9597 179.9353 -0.0626 -0.1305 179.8505 179.9731 -0.0459 -0.0241 -179.7636 179.8778 0.1383 -0.0381 179.9598 -179.9352 0.0627 0.1305 -179.8504 -179.9731 0.0459 -179.9034 0.0288 0.3469 -179.7208 179.9034 -0.0289 -0.3472 179.7206 0.1991 -179.6537 -179.7815 0.3656 -0.1992 179.6539 179.7814 -0.3654 176.7864 -0.2847 -3.144 179.7849 -176.7861 0.2849 3.1444 -179.7847 -177.1656 2.6895 0.0075 179.8627 177.1655 -2.69 -0.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 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3.45602 3.46799 3.52126 3.55386 3.62156 3.77879 3.79138 4.05211 4.05298 4.09041 4.12260 4.13319 4.16016 4.16064 4.17575 4.25966 4.41100 4.42206 4.43330 4.53419 4.55291 4.77981 4.92919 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.672774 -0.672898 -0.672896 0.093086 0.093086 0.242406 0.242405 -0.155880 -0.143505 -0.143505 -0.173895 -0.173895 0.280877 0.280875 -0.131881 -0.131879 0.111480 0.108199 0.108199 0.081462 0.081463 0.105261 0.105261 0.284602 0.284873 0.284602 0.284873 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -1.5172 -2.3347 2.7843 -44.4332 -79.4511 -97.9158 -0.0013 -0.0049 -3.0268 29.5002 -5.5178 -23.9824 -0.0013 -0.0049 -3.0268 -0.0194 -3.2025 -11.6426 -0.0064 43.3183 -66.8724 0.0068 -1.2499 -8.7907 -0.0020 -3098.4530 -776.9689 -101.1795 0.0117 0.0160 0.0421 -16.8275 0.2195 -10.7942 -723.7772 -892.7192 -181.6208 -84.3358 0.0512 0.0355 0 -666.3214308 3.897E-9 1.194E-6 21.9326689,-4.1023284,-17.8303405,-0.0009931,-0.0036254,-2.2503599 C01 [X(C13H11N3)] -0.0000942 -0.5969095 -0.918527 0.000000710 -0.000000449 0.000001275 -0.000000258 -0.000000111 0.000001732 -0.000000444 0.000000026 0.000001337 0.000001484 -0.000000563 -0.000001127 0.000001554 0.000000717 -0.000001054 -0.000001007 0.000000776 0.000001027 -0.000001452 -0.000000179 0.000000637 -0.000001412 -0.000000642 -0.000001743 -0.000000931 0.000000336 -0.000001993 -0.000000796 -0.000000585 -0.000001994 -0.000000031 -0.000000438 0.000001236 0.000000850 0.000000542 0.000001434 0.000000212 0.000001328 0.000000260 0.000000561 -0.000000987 0.000000544 0.000000343 -0.000001781 -0.000000782 0.000000013 0.000001065 -0.000000982 0.000000155 0.000000239 -0.000003159 -0.000000018 0.000000077 -0.000003084 0.000000048 0.000000176 -0.000003086 -0.000000052 -0.000000093 0.000002681 -0.000000060 -0.000000196 0.000002753 -0.000000133 0.000000361 -0.000001663 0.000000031 0.000000014 -0.000001488 0.000000233 -0.000000107 0.000002653 0.000000322 0.000000197 0.000000951 0.000000206 -0.000000151 0.000002627 -0.000000128 0.000000427 0.000001005 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0001,1.1991,.0601;-4.8083,1.272,.1221;4.8084,1.2717,.1213;-1.2105,-.9348,.0169;1.2105,-.9349,.0167;-1.1616,.5111,.0468;1.1617,.5111,.0466;0,-1.6306,.002;-2.4851,-1.5784,.002;2.4851,-1.5785,.0015;-2.3863,1.2336,.0572;2.3864,1.2334,.0567;-3.6091,.5828,.0464;3.6092,.5826,.0458;-3.6435,-.8538,.0181;3.6435,-.854,.0175;0,-2.7185,-.0212;-2.521,-2.6643,-.023;2.5209,-2.6645,-.0235;-2.3366,2.3184,.075;2.3368,2.3183,.0746;-4.6072,-1.3554,.0121;4.6072,-1.3556,.0113;-4.7766,2.2484,-.139;-5.619,.798,-.2525;4.7768,2.2481,-.1398;5.6191,.7976,-.2535; Gaussian 16 GINC-GALILEO SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0001,1.1991,.0601;-4.8083,1.272,.1221;4.8084,1.2717,.1213;-1.2105,-.9348,.0169;1.2105,-.9349,.0167;-1.1616,.5111,.0468;1.1617,.5111,.0466;0,-1.6306,.002;-2.4851,-1.5784,.002;2.4851,-1.5785,.0015;-2.3863,1.2336,.0572;2.3864,1.2334,.0567;-3.6091,.5828,.0464;3.6092,.5826,.0458;-3.6435,-.8538,.0181;3.6435,-.854,.0175;-.0001,-2.7185,-.0212;-2.521,-2.6643,-.023;2.5209,-2.6645,-.0235;-2.3366,2.3184,.075;2.3368,2.3183,.0746;-4.6072,-1.3554,.0121;4.6072,-1.3556,.0113;-4.7766,2.2484,-.139;-5.619,.798,-.2525;4.7768,2.2481,-.1398;5.6191,.7976,-.2535; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 6 7 13 24 25 14 26 27 6 8 9 7 8 10 11 12 17 15 18 16 19 13 20 14 21 15 16 22 23 1.3502 1.3502 1.3852 1.0112 1.0111 1.3852 1.0112 1.0111 1.4471 1.3963 1.4279 1.4471 1.3963 1.4279 1.4219 1.4219 1.0882 1.3664 1.0869 1.3664 1.0869 1.3852 1.0861 1.3852 1.0861 1.4373 1.4373 1.0864 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 13 13 24 14 14 26 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 4 4 15 5 5 16 6 6 13 7 7 14 2 2 11 3 3 12 9 9 13 10 10 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 24 25 25 26 27 27 8 9 9 8 10 10 4 11 11 5 12 12 5 17 17 15 18 18 16 19 19 13 20 20 14 21 21 11 15 15 12 16 16 13 22 22 14 23 23 118.717 116.0513 116.1474 112.4678 116.051 116.1471 112.4678 117.9571 118.7325 123.3103 117.9572 118.7324 123.3104 122.5771 118.8208 118.6017 122.577 118.8208 118.6018 120.2146 119.8926 119.8928 121.1734 118.6835 120.1432 121.1735 118.6833 120.1432 121.4363 117.917 120.6467 121.4363 117.917 120.6467 122.009 118.5327 119.3953 122.0092 118.5325 119.3953 120.6599 120.4735 118.8665 120.6598 120.4737 118.8663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 6 6 24 24 25 25 26 26 27 27 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 4 4 1 1 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 2 2 11 11 3 3 12 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 7 7 13 13 13 13 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 11 5 12 11 15 11 15 12 16 12 16 1 11 1 11 5 17 5 17 15 18 15 18 1 12 1 12 4 17 4 17 16 19 16 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 2 15 2 15 3 16 3 16 9 22 9 22 10 23 10 23 -0.0845 -179.8236 0.0845 179.8234 20.8234 -162.0812 156.3732 -26.5314 -20.8225 162.0822 -156.3716 26.5331 0.0241 179.7638 -179.8779 -0.1382 0.0381 -179.9597 179.9353 -0.0626 -0.1305 179.8505 179.9731 -0.0459 -0.0241 -179.7636 179.8778 0.1383 -0.0381 179.9598 -179.9352 0.0627 0.1305 -179.8504 -179.9731 0.0459 -179.9034 0.0288 0.3469 -179.7208 179.9034 -0.0289 -0.3472 179.7206 0.1991 -179.6537 -179.7815 0.3656 -0.1992 179.6539 179.7814 -0.3654 176.7864 -0.2847 -3.144 179.7849 -176.7861 0.2849 3.1444 -179.7847 -177.1656 2.6895 0.0075 179.8627 177.1655 -2.69 -0.0075 -179.863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00670 0.00671 0.01231 0.01285 0.01319 0.01450 0.01533 0.01601 0.01624 0.01686 0.01748 0.01824 0.01975 0.02022 0.02053 0.02212 0.02227 0.02430 0.02492 0.02713 0.02786 0.02800 0.03129 0.03347 0.11101 0.11132 0.11299 0.11399 0.11790 0.12291 0.12389 0.12960 0.12977 0.14709 0.14709 0.17541 0.18218 0.18538 0.18866 0.19381 0.19640 0.20012 0.20244 0.20886 0.21747 0.22815 0.24671 0.28504 0.31265 0.34729 0.35145 0.35179 0.35637 0.35820 0.35946 0.35990 0.36104 0.36641 0.36757 0.37015 0.39686 0.41376 0.42457 0.43715 0.44844 0.46842 0.46846 0.47196 0.47197 0.48879 0.49969 0.49982 0.51279 0.52288 0.54209 Angle between quadratic step and forces= 60.03 degrees. 1 2 0.00000310 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.55147 2.55147 2.61757 1.91084 1.91069 2.61757 1.91084 1.91069 2.73457 2.63862 2.69842 2.73458 2.63861 2.69843 2.68706 2.68706 2.05634 2.58210 2.05387 2.58210 2.05387 2.61774 2.05250 2.61774 2.05250 2.71619 2.71619 2.05299 2.05299 2.07200 2.02548 2.02715 1.96293 2.02547 2.02715 1.96293 2.05874 2.07227 2.15217 2.05874 2.07227 2.15217 2.13937 2.07381 2.06999 2.13937 2.07381 2.06999 2.09814 2.09252 2.09252 2.11487 2.07142 2.09689 2.11488 2.07142 2.09689 2.11946 2.05804 2.10568 2.11946 2.05804 2.10568 2.12946 2.06879 2.08384 2.12946 2.06878 2.08384 2.10591 2.10266 2.07461 2.10591 2.10266 2.07461 -0.00147 -3.13851 0.00147 3.13851 0.36344 -2.82885 2.72923 -0.46306 -0.36342 2.82887 -2.72920 0.46309 0.00042 3.13747 -3.13946 -0.00241 0.00066 -3.14089 3.14046 -0.00109 -0.00228 3.13898 3.14112 -0.00080 -0.00042 -3.13747 3.13946 0.00241 -0.00066 3.14089 -3.14046 0.00109 0.00228 -3.13898 -3.14112 0.00080 -3.13991 0.00050 0.00606 -3.13672 3.13991 -0.00050 -0.00606 3.13672 0.00348 -3.13555 -3.13778 0.00638 -0.00348 3.13555 3.13778 -0.00638 3.08550 -0.00497 -0.05487 3.13784 -3.08550 0.00497 0.05488 -3.13783 -3.09212 0.04694 0.00013 3.13920 3.09212 -0.04695 -0.00013 -3.13920 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.55147 2.55147 2.61757 1.91084 1.91069 2.61757 1.91084 1.91069 2.73457 2.63862 2.69843 2.73457 2.63862 2.69843 2.68706 2.68706 2.05634 2.58210 2.05387 2.58210 2.05387 2.61774 2.05250 2.61774 2.05250 2.71619 2.71619 2.05299 2.05299 2.07200 2.02547 2.02715 1.96293 2.02547 2.02715 1.96293 2.05874 2.07227 2.15217 2.05874 2.07227 2.15217 2.13937 2.07381 2.06999 2.13937 2.07381 2.06999 2.09814 2.09252 2.09252 2.11487 2.07142 2.09689 2.11487 2.07142 2.09689 2.11946 2.05804 2.10568 2.11946 2.05804 2.10568 2.12946 2.06878 2.08384 2.12946 2.06878 2.08384 2.10591 2.10266 2.07461 2.10591 2.10266 2.07461 -0.00148 -3.13851 0.00147 3.13851 0.36344 -2.82885 2.72922 -0.46307 -0.36343 2.82886 -2.72921 0.46308 0.00042 3.13747 -3.13946 -0.00241 0.00066 -3.14089 3.14046 -0.00109 -0.00228 3.13898 3.14112 -0.00080 -0.00042 -3.13747 3.13946 0.00241 -0.00066 3.14089 -3.14046 0.00109 0.00228 -3.13898 -3.14112 0.00080 -3.13991 0.00050 0.00606 -3.13672 3.13991 -0.00050 -0.00606 3.13672 0.00348 -3.13555 -3.13778 0.00638 -0.00348 3.13555 3.13778 -0.00638 3.08550 -0.00497 -0.05488 3.13784 -3.08550 0.00497 0.05488 -3.13784 -3.09212 0.04695 0.00013 3.13920 3.09212 -0.04695 -0.00013 -3.13920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000018 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.871731e-11 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 6 7 13 24 25 14 26 27 6 8 9 7 8 10 11 12 17 15 18 16 19 13 20 14 21 15 16 22 23 1.3502 1.3502 1.3852 1.0112 1.0111 1.3852 1.0112 1.0111 1.4471 1.3963 1.4279 1.4471 1.3963 1.4279 1.4219 1.4219 1.0882 1.3664 1.0869 1.3664 1.0869 1.3852 1.0861 1.3852 1.0861 1.4373 1.4373 1.0864 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 13 24 14 14 26 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 4 4 15 5 5 16 6 6 13 7 7 14 2 2 11 3 3 12 9 9 13 10 10 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 24 25 25 26 27 27 8 9 9 8 10 10 4 11 11 5 12 12 5 17 17 15 18 18 16 19 19 13 20 20 14 21 21 11 15 15 12 16 16 13 22 22 14 23 23 118.717 116.0513 116.1474 112.4678 116.051 116.1471 112.4678 117.9571 118.7325 123.3103 117.9572 118.7324 123.3104 122.5771 118.8208 118.6017 122.577 118.8208 118.6018 120.2146 119.8926 119.8928 121.1734 118.6835 120.1432 121.1735 118.6833 120.1432 121.4363 117.917 120.6467 121.4363 117.917 120.6467 122.009 118.5327 119.3953 122.0092 118.5325 119.3953 120.6599 120.4735 118.8665 120.6598 120.4737 118.8663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 24 24 25 25 26 26 27 27 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 4 4 1 1 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 2 2 11 11 3 3 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 7 7 13 13 13 13 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 11 5 12 11 15 11 15 12 16 12 16 1 11 1 11 5 17 5 17 15 18 15 18 1 12 1 12 4 17 4 17 16 19 16 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 2 15 2 15 3 16 3 16 9 22 9 22 10 23 10 -0.0845 -179.8236 0.0845 179.8234 20.8234 -162.0812 156.3732 -26.5314 -20.8225 162.0822 -156.3716 26.5331 0.0241 179.7638 -179.8779 -0.1382 0.0381 -179.9597 179.9353 -0.0626 -0.1305 179.8505 179.9731 -0.0459 -0.0241 -179.7636 179.8778 0.1383 -0.0381 179.9598 -179.9352 0.0627 0.1305 -179.8504 -179.9731 0.0459 -179.9034 0.0288 0.3469 -179.7208 179.9034 -0.0289 -0.3472 179.7206 0.1991 -179.6537 -179.7815 0.3656 -0.1992 179.6539 179.7814 -0.3654 176.7864 -0.2847 -3.144 179.7849 -176.7861 0.2849 3.1444 -179.7847 -177.1656 2.6895 0.0075 179.8627 177.1655 -2.69 -0.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 27 27 27 1.00e+00 60 F 0.000000 4.809291 0.000000 4.809291 9.616694 0.000000 2.453771 4.221944 6.411511 0.000000 2.453772 6.411510 4.221946 2.421065 0.000000 1.350178 3.725954 6.018748 1.447074 2.778294 0.000000 1.350179 6.018749 3.725953 2.778295 1.447075 2.323314 0.000000 2.830268 5.617707 5.617706 1.396297 1.396294 2.436836 2.436837 0.000000 3.727461 3.679115 7.831561 1.427945 3.751312 2.473806 4.203237 2.485677 0.000000 3.727462 7.831563 3.679114 3.751316 1.427947 4.203237 2.473807 2.485678 4.970261 0.000000 2.386605 2.423160 7.195095 2.466974 4.200119 1.421930 3.620827 3.728365 2.814224 5.625076 0.000000 2.386604 7.195094 2.423161 4.200119 2.466975 3.620826 1.421928 3.728364 5.625074 2.814224 4.772708 0.000000 3.661446 1.385159 8.446012 2.838537 5.053052 2.448555 4.771360 4.233990 2.436390 6.466296 1.385250 6.030745 0.000000 3.661444 8.446010 1.385159 5.053053 2.838539 4.771357 2.448553 4.233989 6.466294 2.436391 6.030745 1.385249 7.218327 0.000000 4.182342 2.426235 8.715725 2.434332 4.854727 2.832628 4.995385 3.725407 1.366390 6.171347 2.437098 6.381094 1.437344 7.393659 0.000000 4.182343 8.715725 2.426236 4.854728 2.434334 4.995385 2.832628 3.725406 6.171346 1.366389 6.381096 2.437100 7.393661 1.437347 7.287041 0.000000 3.918438 6.250082 6.250084 2.155976 2.155975 3.432825 3.432826 1.088170 2.734251 2.734255 4.617269 4.617269 4.891686 4.891689 4.093083 4.093085 0.000000 4.613967 4.554959 8.320651 2.170276 4.112986 3.454897 4.863131 2.724784 1.086861 5.122539 3.901079 6.267497 3.425348 6.937325 2.130678 6.424928 2.521487 0.000000 4.613968 8.320653 4.554959 4.112989 2.170277 4.863131 3.454898 2.724785 5.122539 1.086861 6.267499 3.901079 6.937326 3.425349 6.424929 2.130677 2.521490 5.041816 0.000000 2.590964 2.684487 7.221421 3.443109 4.813477 2.155861 3.937698 4.589069 3.900312 6.200029 1.086136 4.846066 2.152323 6.194066 3.431409 6.769762 5.553316 4.987154 6.959456 0.000000 2.590962 7.221418 2.684490 4.813475 3.443110 3.937696 2.155860 4.589067 6.200026 3.900313 4.846065 1.086137 6.194066 2.152323 6.769759 3.431412 5.553316 6.959453 4.987155 4.673376 0.000000 5.268255 2.637346 9.775858 3.422606 5.832909 3.918811 6.063412 4.615401 2.133758 7.095828 3.411328 7.457524 2.180352 8.441937 1.086398 8.265941 4.804684 2.463136 7.247359 4.319314 7.856125 0.000000 5.268255 9.775859 2.637342 5.832912 3.422609 6.063413 3.918811 4.615403 7.095829 2.133759 7.457526 3.411328 8.441939 2.180353 8.265943 1.086398 4.804689 7.247361 2.463139 7.856127 4.319314 9.214375 0.000000 4.894590 1.011175 9.638148 4.782641 6.782543 4.015043 6.189988 6.154803 4.462554 8.209563 2.604186 7.237197 2.042399 8.551632 3.306379 8.974833 6.891937 5.407035 8.797849 2.450364 7.116921 3.610879 10.053178 0.000000 5.642061 1.011094 10.444894 4.744463 7.051109 4.476654 6.793387 6.126648 3.941178 8.449216 3.276621 8.023246 2.043368 9.235568 2.589264 9.412592 6.632636 4.651699 8.848661 3.632279 8.106378 2.393882 10.453845 1.681139 0.000000 4.894584 9.638142 1.011175 6.782540 4.782640 6.189983 4.015038 6.154800 8.209558 4.462553 7.237193 2.604182 8.551629 2.042396 8.974828 3.306380 6.891937 8.797845 5.407035 7.116917 2.450360 10.053173 3.610877 9.553321 10.497024 0.000000 5.642054 10.444887 1.011095 7.051105 4.744461 6.793380 4.476647 6.126643 8.449210 3.941175 8.023241 3.276616 9.235564 2.043365 9.412586 2.589264 6.632635 8.848656 4.651698 8.106374 3.632275 10.453838 2.393881 10.497021 11.238107 1.681140 0.000000 1.7157565 0.2795539 0.2404750 1 -666.321430772 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1006966973. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.57D-14 1.19D-09 XBig12= 7.86D+02 2.20D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.57D-14 1.19D-09 XBig12= 6.52D+01 1.05D+00. 81 vectors produced by pass 2 Test12= 1.57D-14 1.19D-09 XBig12= 6.75D-01 1.80D-01. 81 vectors produced by pass 3 Test12= 1.57D-14 1.19D-09 XBig12= 1.91D-03 5.95D-03. 81 vectors produced by pass 4 Test12= 1.57D-14 1.19D-09 XBig12= 3.19D-06 2.19D-04. 65 vectors produced by pass 5 Test12= 1.57D-14 1.19D-09 XBig12= 3.34D-09 5.96D-06. 17 vectors produced by pass 6 Test12= 1.57D-14 1.19D-09 XBig12= 2.79D-12 1.63D-07. 2 vectors produced by pass 7 Test12= 1.57D-14 1.19D-09 XBig12= 2.83D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 489 with 84 vectors. Isotropic polarizability for W= 0.000000 265.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10273.400S 2026-05-19T10:25:29.000 -10.22266 -10.22265 -10.20389 -10.19693 -10.19693 -10.19510 -10.19508 -10.19197 -10.19197 -10.17442 -10.17442 -0.93526 -0.92169 -0.91737 -0.83700 -0.83021 -0.78142 -0.75400 -0.72355 -0.71916 -0.64847 -0.62561 -0.60341 -0.59939 -0.55597 -0.53456 -0.52323 -0.50406 -0.49488 -0.48331 -0.45738 -0.45155 -0.43517 -0.42681 -0.41730 -0.41279 -0.40740 -0.39439 -0.38460 -0.35843 -0.35653 -0.35560 -0.34841 -0.31803 -0.31056 -0.25526 -0.25338 -0.24808 -0.20188 -0.19305 -0.06324 -0.00741 0.01208 0.03491 0.06970 0.09301 0.09692 0.10883 0.11768 0.13226 0.13837 0.14809 0.15982 0.17239 0.18247 0.18950 0.19773 0.21402 0.23010 0.24262 0.27798 0.28919 0.29121 0.30881 0.31834 0.33379 0.35341 0.36436 0.36963 0.37766 0.43202 0.47831 0.48285 0.49129 0.50019 0.50107 0.52122 0.52972 0.53142 0.53804 0.55517 0.57554 0.57944 0.58070 0.58932 0.59200 0.59470 0.59699 0.60098 0.60777 0.61773 0.62606 0.62859 0.63737 0.65517 0.65869 0.67539 0.68767 0.70010 0.70281 0.72021 0.72625 0.76720 0.78477 0.79363 0.80711 0.82091 0.82148 0.83094 0.83645 0.84051 0.84259 0.85563 0.85658 0.86170 0.86404 0.88224 0.88571 0.90491 0.91998 0.92321 0.94638 0.96646 0.97484 0.98080 0.98322 1.02452 1.03262 1.04684 1.07275 1.09049 1.10877 1.12985 1.13861 1.16090 1.17204 1.22447 1.23106 1.24050 1.24282 1.27284 1.27841 1.30583 1.31384 1.31887 1.35096 1.36498 1.38496 1.39152 1.39962 1.40494 1.41428 1.43515 1.46128 1.46717 1.47967 1.48677 1.58057 1.62676 1.63183 1.68940 1.72432 1.73749 1.76912 1.77517 1.79058 1.80006 1.80503 1.81256 1.82495 1.82572 1.84478 1.84971 1.87211 1.89010 1.89197 1.90304 1.90931 1.91196 1.93187 1.93301 1.95415 1.95562 1.96186 1.97773 1.99036 2.04180 2.05243 2.08976 2.10641 2.10778 2.15797 2.16710 2.17603 2.20846 2.21552 2.22543 2.24882 2.27205 2.28226 2.29963 2.31286 2.32179 2.33639 2.34020 2.35565 2.35609 2.36208 2.37178 2.40853 2.40909 2.44160 2.45451 2.46261 2.47221 2.47986 2.49861 2.52299 2.53279 2.54666 2.54965 2.55360 2.56580 2.58842 2.58986 2.59780 2.60029 2.63916 2.66593 2.71027 2.71755 2.72285 2.74500 2.75918 2.78208 2.78843 2.79568 2.81164 2.84956 2.85895 2.87820 2.96278 2.96603 2.98928 3.00056 3.07821 3.09034 3.12681 3.14718 3.18833 3.20551 3.26302 3.27026 3.30024 3.30884 3.31530 3.35704 3.45602 3.46799 3.52126 3.55386 3.62156 3.77879 3.79138 4.05211 4.05298 4.09041 4.12260 4.13319 4.16016 4.16064 4.17575 4.25966 4.41100 4.42206 4.43330 4.53419 4.55291 4.77981 4.92919 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.672775 -0.672897 -0.672896 0.093086 0.093086 0.242406 0.242406 -0.155880 -0.143506 -0.143505 -0.173896 -0.173895 0.280878 0.280875 -0.131881 -0.131879 0.111480 0.108199 0.108199 0.081462 0.081463 0.105261 0.105261 0.284602 0.284872 0.284602 0.284873 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 N N N C C C C C C C C C C C C C -0.672775 -0.103423 -0.103422 0.093086 0.093086 0.242406 0.242406 -0.044400 -0.035306 -0.035306 -0.092434 -0.092432 0.280878 0.280875 -0.026620 -0.026619 0.00000 509.483 -0.009 224.852 -0.038 2.954 63.577 591.459 -0.009 286.300 -0.043 4.648 83.386 -14.3233 -3.8431 0.0005 0.0005 0.0009 6.7121 68.8160 87.8182 177.1278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.8032 87.8170 177.1276 183.8431 199.8398 304.3638 319.9222 334.0690 344.4500 356.4752 359.8925 409.4399 428.8971 465.0935 471.4619 477.7240 495.7830 524.6658 529.3732 597.6665 607.4780 647.0043 656.7944 663.2603 741.5774 756.3712 766.5035 779.0291 812.3952 821.6903 852.5008 855.6193 857.9651 859.3551 933.4258 960.5017 962.7020 968.9578 988.1211 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