Gaussian 16 GINC-PALADIO ZGHIDA acridine-H+2.d1.q0.m3 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 47 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H+2.d1.q0.m3.gjf-174745/Gau-5617.inp" -scrdir="/temporal/zghida/acridine-H+2.d1.q0.m3.gjf-174745/" chk=acridine-H+2.d1.q0.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 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=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 acridine-H+2.d1.q0.m3 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 120.9759 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 11 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.7937 0.0089 -179.9202 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 736.2561241394 21 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01689 0.01696 0.01717 0.01744 0.01773 0.01937 0.01965 0.01989 0.01998 0.02009 0.02117 0.02122 0.02149 0.02180 0.02225 0.02323 0.02347 0.14815 0.15923 0.16000 0.16000 0.16005 0.16011 0.16110 0.18442 0.21501 0.22088 0.22752 0.23176 0.23778 0.24678 0.24911 0.25391 0.31089 0.33629 0.33632 0.33658 0.33682 0.33701 0.33756 0.34260 0.36460 0.38793 0.38903 0.39977 0.40203 0.41127 0.41407 0.43367 0.45119 0.45791 0.49402 0.49979 0.51333 0.52090 0.53811 -1.13227048e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.58946 2.69381 2.05229 2.70078 2.05026 2.75897 2.53661 2.70449 2.77909 2.52681 2.59104 2.04972 2.71424 2.05371 2.55675 2.05187 2.65738 2.60358 2.60772 2.69852 2.58839 2.05069 2.05157 2.11264 2.09114 2.07941 2.10988 2.12858 2.04473 2.05484 2.07701 2.15134 2.05248 2.09803 2.13267 2.11850 2.04354 2.12114 2.12063 2.09211 2.07045 2.04225 2.09896 2.14197 2.19413 2.03838 2.01219 2.23262 2.18190 2.00025 2.08564 2.19729 2.09946 2.06794 2.11579 2.10392 2.08384 2.09543 2.08803 0.00002 3.14159 -3.14158 -0.00001 -0.00000 3.14159 -3.14159 0.00000 -0.00002 -3.14157 3.14159 0.00004 -3.14159 0.00001 -0.00004 3.14156 -3.14159 0.00005 0.00003 -3.14157 -3.14156 0.00003 -0.00003 3.14156 3.14156 -0.00003 3.14158 -0.00001 -0.00002 3.14157 3.14159 -0.00001 -0.00001 -3.14158 3.14159 0.00001 0.00002 3.14159 0.00000 -3.14159 0.00004 -3.14155 -0.00001 3.14157 0.00000 -3.14158 -3.14158 0.00003 -0.00001 3.14159 3.14157 -0.00002 0.00011 -0.00007 -0.00001 -0.00020 -0.00001 -0.00011 0.00005 -0.00014 0.00022 -0.00020 0.00009 0.00000 -0.00014 -0.00002 0.00007 0.00000 0.00002 -0.00012 0.00006 -0.00003 0.00010 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00005 0.00008 -0.00004 -0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00008 -0.00002 -0.00006 -0.00008 -0.00000 0.00003 -0.00003 -0.00011 0.00011 -0.00001 -0.00010 -0.00001 0.00003 -0.00002 -0.00003 0.00002 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00026 0.00005 -0.00038 -0.00002 0.00011 0.00038 -0.00031 0.00088 0.00001 0.00014 -0.00000 -0.00032 0.00001 0.00016 0.00011 0.00019 -0.00005 0.00012 -0.00003 0.00017 0.00002 0.00004 -0.00001 0.00006 -0.00005 0.00007 -0.00008 0.00001 0.00011 0.00029 -0.00039 -0.00014 0.00036 -0.00022 0.00023 -0.00009 -0.00014 -0.00005 0.00010 -0.00005 0.00016 -0.00011 -0.00005 -0.00004 -0.00017 -0.00007 0.00024 0.00003 0.00030 -0.00023 -0.00008 0.00018 0.00015 -0.00034 -0.00012 0.00008 0.00004 0.00035 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00000 0.00003 0.00003 -0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00000 0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00012 -0.00003 -0.00004 -0.00029 0.00001 -0.00035 -0.00016 -0.00014 0.00023 -0.00054 0.00005 0.00004 -0.00016 -0.00004 0.00002 -0.00007 -0.00021 -0.00030 0.00005 -0.00015 0.00012 0.00000 -0.00009 -0.00004 -0.00016 0.00020 -0.00014 -0.00019 0.00033 0.00022 -0.00028 0.00006 0.00004 -0.00014 0.00010 -0.00013 0.00024 -0.00011 0.00001 -0.00012 0.00011 0.00024 0.00008 -0.00032 -0.00027 0.00011 0.00012 -0.00023 -0.00040 0.00026 0.00007 -0.00033 -0.00016 0.00012 0.00004 0.00005 0.00005 -0.00010 -0.00013 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00006 -0.00006 0.00005 -0.00007 -0.00005 -0.00006 0.00007 0.00006 0.00004 -0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00003 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00030 -0.00029 0.00001 -0.00067 -0.00001 -0.00025 0.00022 -0.00046 0.00111 -0.00052 0.00019 0.00004 -0.00048 -0.00003 0.00018 0.00004 -0.00002 -0.00035 0.00017 -0.00018 0.00030 0.00002 -0.00005 -0.00005 -0.00011 0.00015 -0.00007 -0.00027 0.00035 0.00032 0.00001 -0.00033 -0.00010 0.00022 -0.00013 0.00010 0.00015 -0.00025 -0.00004 -0.00002 0.00006 0.00040 -0.00003 -0.00038 -0.00031 -0.00006 0.00005 0.00001 -0.00037 0.00056 -0.00016 -0.00040 0.00003 0.00027 -0.00030 -0.00007 0.00013 -0.00006 0.00022 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00007 -0.00002 -0.00004 0.00007 0.00005 0.00001 -0.00008 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00001 2.58976 2.69352 2.05230 2.70011 2.05026 2.75872 2.53684 2.70404 2.78020 2.52629 2.59123 2.04976 2.71376 2.05368 2.55693 2.05190 2.65736 2.60322 2.60789 2.69834 2.58869 2.05071 2.05152 2.11259 2.09103 2.07957 2.10981 2.12831 2.04507 2.05516 2.07702 2.15101 2.05239 2.09825 2.13254 2.11860 2.04369 2.12089 2.12059 2.09209 2.07051 2.04265 2.09894 2.14160 2.19383 2.03832 2.01223 2.23263 2.18153 2.00081 2.08549 2.19689 2.09949 2.06821 2.11549 2.10384 2.08397 2.09537 2.08825 -0.00000 -3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 0.00002 3.14157 -3.14158 -0.00003 3.14157 -0.00002 0.00002 -3.14157 -3.14157 -0.00002 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00000 -3.14158 0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14158 -3.14159 -0.00001 -0.00000 -3.14158 0.00001 3.14159 -0.00000 -3.14159 -0.00001 3.14159 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000053 0.000667 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.655226e-07 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 12 13 19 20 1.3703 1.4255 1.086 1.4292 1.085 1.46 1.3423 1.4312 1.4706 1.3371 1.3711 1.0847 1.4363 1.0868 1.353 1.0858 1.4062 1.3778 1.3799 1.428 1.3697 1.0852 1.0856 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 10 12 12 13 19 19 12 20 20 4 121.0451 119.8134 119.1415 120.8873 121.9585 117.1542 117.7334 119.0041 123.2625 117.5986 120.2084 122.1929 121.381 117.0863 121.5326 121.5029 119.8689 118.6281 117.0122 120.2617 122.7261 125.7145 116.7907 115.2898 127.9195 125.0136 114.6058 119.4985 125.8957 120.2901 118.4843 121.2256 120.5455 119.3954 120.059 119.6353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 8 9 9 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 11 3 12 13 19 13 19 1 20 1 0.001 -180.0003 180.0006 -0.0007 0.0 -180.0004 180.0004 0.0 -0.0014 180.001 -180.0002 0.0022 180.0001 0.0009 -0.0025 -180.0017 -179.9996 0.003 0.002 -179.9986 -179.9979 0.0014 -0.0016 -180.0017 179.9983 -0.0017 -180.0008 -0.0008 -0.0009 179.9988 179.9997 -0.0005 -0.0005 180.0005 -180.0003 0.0007 0.0009 -180.0002 0.0002 180.0003 0.0022 -179.9978 -0.0003 179.9988 0.0001 -179.9992 -179.9991 0.0017 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4649 0.8854 -0.0 0.8854 -0.4649 0.0 -0.0 0.0 1.0 -0.0148 -0.0056 0.0204 -1.989 -0.754 2.743 -0.71 -0.269 0.979 -0.663 -0.252 0.915 1 C 13 -0.0 0.0 1.0 0.6041 0.7969 -0.0 0.7969 -0.6041 0.0 -0.0377 0.0032 0.0345 -5.056 0.431 4.624 -1.804 0.154 1.65 -1.686 0.144 1.543 2 C 13 1.0 0.0083 0.0 -0.0 0.0 1.0 -0.0083 1.0 -0.0 -0.0493 -0.0209 0.0701 -6.612 -2.8 9.412 -2.359 -0.999 3.358 -2.206 -0.934 3.139 3 C 13 0.9998 0.0223 0.0 -0.0 -0.0 1.0 -0.0223 0.9998 0.0 -0.0895 -0.0479 0.1374 -12.013 -6.426 18.439 -4.286 -2.293 6.58 -4.007 -2.144 6.151 4 C 13 0.0 -0.0 1.0 0.7442 -0.668 -0.0 0.668 0.7442 0.0 -0.0855 0.0301 0.0554 -11.469 4.039 7.43 -4.092 1.441 2.651 -3.826 1.347 2.478 5 C 13 0.9919 -0.1268 -0.0 0.0 -1.0E-4 1.0 0.1268 0.9919 1.0E-4 -0.0547 0.0075 0.0472 -7.339 1.01 6.329 -2.619 0.36 2.258 -2.448 0.337 2.111 6 C 13 0.0 -0.0 1.0 -0.6536 0.7568 0.0 0.7568 0.6536 -0.0 -0.1511 0.0098 0.1413 -20.271 1.309 18.962 -7.233 0.467 6.766 -6.762 0.437 6.325 7 C 13 1.0 0.0098 -0.0 0.0 -0.0 1.0 -0.0098 1.0 0.0 -0.5093 -0.3716 0.8809 -68.341 -49.871 118.212 -24.386 -17.795 42.181 -22.796 -16.635 39.431 8 C 13 0.0 -0.0 1.0 -0.0592 0.9982 0.0 0.9982 0.0592 -0.0 -0.1711 0.0613 0.1097 -22.958 8.232 14.726 -8.192 2.937 5.254 -7.658 2.746 4.912 9 C 13 1.0 -0.0041 -0.0 0.0 0.0 1.0 0.0041 1.0 -0.0 -0.5067 -0.3638 0.8705 -68.0 -48.813 116.813 -24.264 -17.418 41.682 -22.682 -16.282 38.964 10 C 13 0.0 0.0 1.0 0.6954 0.7186 -0.0 0.7186 -0.6954 0.0 -0.1126 -0.0123 0.1249 -15.111 -1.645 16.756 -5.392 -0.587 5.979 -5.041 -0.549 5.589 11 C 13 -0.038 0.9993 -0.0 0.0013 1.0E-4 1.0 0.9993 0.038 -0.0013 -0.033 0.0159 0.0171 -4.428 2.138 2.29 -1.58 0.763 0.817 -1.477 0.713 0.764 12 C 13 -0.0 0.0 1.0 0.2422 0.9702 -0.0 0.9702 -0.2422 0.0 -0.0396 0.0147 0.0249 -5.311 1.973 3.339 -1.895 0.704 1.191 -1.772 0.658 1.114 13 C 13 0.4743 0.8804 -0.0 -0.0 0.0 1.0 0.8804 -0.4743 0.0 -0.0028 -0.0012 0.004 -1.505 -0.647 2.152 -0.537 -0.231 0.768 -0.502 -0.216 0.718 14 H 1 -0.0 0.0 1.0 0.7124 0.7018 0.0 -0.7018 0.7124 -0.0 -0.0033 -0.0012 0.0046 -1.767 -0.662 2.429 -0.63 -0.236 0.867 -0.589 -0.221 0.81 15 H 1 0.0 -0.0 1.0 0.778 -0.6282 -0.0 0.6282 0.778 0.0 -0.0053 9.0E-4 0.0044 -2.801 0.478 2.324 -1.0 0.17 0.829 -0.934 0.159 0.775 16 H 1 0.0023 -0.0031 1.0 -0.6027 0.798 0.0039 0.798 0.6027 -0.0 -0.0066 -0.0066 0.0133 -3.542 -3.537 7.079 -1.264 -1.262 2.526 -1.181 -1.18 2.361 17 H 1 0.0 -0.0 1.0 -0.2761 0.9611 0.0 0.9611 0.2761 -0.0 -0.0145 -0.0117 0.0262 -7.724 -6.265 13.989 -2.756 -2.235 4.992 -2.576 -2.09 4.666 18 H 1 0.0 0.0 1.0 -0.3362 0.9418 -0.0 0.9418 0.3362 -0.0 -0.0092 -0.0056 0.0149 -4.931 -3.009 7.94 -1.759 -1.074 2.833 -1.645 -1.004 2.648 19 H 1 0.0 1.0E-4 1.0 0.4853 0.8744 -1.0E-4 0.8744 -0.4853 0.0 -0.0023 -0.0017 0.004 -1.202 -0.918 2.121 -0.429 -0.328 0.757 -0.401 -0.306 0.707 20 H 1 -0.4194 -0.2126 -0.0000 0.4702 -60.8182 -76.9130 -82.2582 2.0157 -0.0000 -0.0001 12.5115 -3.5832 -8.9284 2.0157 -0.0000 -0.0001 3.0062 7.8817 0.0001 -8.0936 7.5604 -0.0009 -0.4378 1.8539 0.0001 0.0007 -2593.0014 -666.1562 -83.8582 8.3252 -0.0015 23.5744 -0.0005 0.0000 -0.0000 -562.1627 -566.1578 -135.9809 -0.0001 0.0003 0.9156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3-A -554.2067471 2.035772 0. 2.000507 3.152E-9 1.205E-4 4.7200574,1.9178847,-6.6379421,6.0066312,0.0241492,-0.0023997 C01 [X(C13H7N1)] 0.0972339 0.1573593 -0.0001029 0.000034587 0.000171864 -0.000000151 -0.000297212 -0.000186615 -0.000003012 0.000245571 0.000247909 0.000005582 0.000245043 -0.000325943 0.000002384 0.000174532 0.000150173 -0.000000578 -0.000202408 0.000074999 -0.000000922 0.000149479 -0.000223383 0.000002212 -0.000064764 0.000138716 -0.000000416 0.000023522 0.000216486 -0.000000174 -0.000180749 0.000058683 -0.000001951 0.000101177 -0.000264869 -0.000000531 -0.000184660 -0.000020089 0.000000308 0.000156957 -0.000032928 0.000000965 -0.000006726 -0.000015494 -0.000000015 0.000029613 0.000027548 0.000000646 -0.000020025 -0.000013974 -0.000000574 0.000010295 0.000015481 0.000000419 -0.000003847 0.000022779 -0.000000570 0.000027024 0.000009778 -0.000000746 -0.000018305 -0.000016529 0.000000046 -0.000219104 -0.000034592 -0.000002922 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6377,1.6573,-.0017;.934,.4815,-.0009;-.4952,.4819,-.0061;-2.4834,-.7064,-.0099;-3.1901,-1.9509,-.009;-4.5605,-1.9937,-.0138;-5.349,-.7931,-.0201;-4.6787,.3822,-.021;-3.2803,.5296,-.0163;-2.5522,1.6993,-.017;-1.1743,1.7743,-.0122;-.4011,2.9748,-.0128;.9673,2.9153,-.0077;2.7235,1.6367,.0022;1.4289,-.484,.0036;-2.5942,-2.8572,-.0042;-5.0721,-2.9526,-.013;-6.4332,-.8506,-.0239;-.9228,3.9264,-.0174;1.5514,3.8304,-.0082;-1.1463,-.692,-.0051; Gaussian 16 GINC-PALADIO ZGHIDA acridine-H+2.d1.q0.m3 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6377,1.6573,-.0017;.934,.4815,-.0009;-.4952,.4819,-.0061;-2.4834,-.7064,-.0099;-3.1901,-1.9509,-.009;-4.5605,-1.9937,-.0138;-5.349,-.7931,-.0201;-4.6787,.3822,-.021;-3.2803,.5296,-.0163;-2.5522,1.6993,-.017;-1.1743,1.7743,-.0122;-.4011,2.9748,-.0128;.9673,2.9153,-.0077;2.7235,1.6367,.0022;1.4289,-.484,.0036;-2.5942,-2.8572,-.0042;-5.0721,-2.9526,-.013;-6.4332,-.8506,-.0239;-.9228,3.9264,-.0174;1.5514,3.8304,-.0082;-1.1463,-.692,-.0051; acridine-H+2.d1.q0.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 12 13 19 20 1.3703 1.4255 1.086 1.4292 1.085 1.46 1.3423 1.4312 1.4706 1.3371 1.3711 1.0847 1.4363 1.0868 1.353 1.0858 1.4062 1.3778 1.3799 1.428 1.3697 1.0852 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 10 12 12 13 19 19 12 20 20 4 121.0451 119.8134 119.1415 120.8873 121.9585 117.1542 117.7334 119.0041 123.2625 117.5986 120.2084 122.1929 121.381 117.0863 121.5326 121.5029 119.8689 118.6281 117.0122 120.2617 122.7261 125.7145 116.7907 115.2898 127.9195 125.0136 114.6058 119.4985 125.8957 120.2901 118.4843 121.2256 120.5455 119.3954 120.059 119.6353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 8 9 9 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 11 3 12 13 19 13 19 1 20 1 20 0.001 179.9997 -179.9994 -0.0007 0.0 179.9996 -179.9996 0.0 -0.0014 -179.999 179.9998 0.0022 -179.9999 0.0009 -0.0025 179.9983 -179.9996 0.003 0.002 -179.9986 -179.9979 0.0014 -0.0016 179.9983 179.9983 -0.0017 179.9992 -0.0008 -0.0009 179.9988 179.9997 -0.0005 -0.0005 -179.9995 179.9997 0.0007 0.0009 179.9998 0.0002 -179.9997 0.0022 -179.9978 -0.0003 179.9988 0.0001 -179.9992 -179.9991 0.0017 -0.0005 179.9999 179.9988 -0.0009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01417 0.01450 0.01580 0.01700 0.01776 0.01849 0.02015 0.02131 0.02201 0.02296 0.02411 0.02559 0.02629 0.02700 0.02767 0.02894 0.03026 0.03136 0.10571 0.10771 0.11057 0.11103 0.12134 0.12195 0.12410 0.15885 0.17073 0.17850 0.18516 0.18725 0.19074 0.19648 0.20205 0.20792 0.22348 0.24876 0.29088 0.34434 0.35257 0.35672 0.35832 0.36157 0.36233 0.36304 0.36404 0.36705 0.36764 0.38313 0.39923 0.42985 0.44517 0.49463 0.50526 0.51353 0.51528 0.52386 0.55524 Angle between quadratic step and forces= 21.02 degrees. 1 2 0.00021235 0.00000007 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.58946 2.69381 2.05229 2.70078 2.05026 2.75897 2.53661 2.70449 2.77909 2.52681 2.59104 2.04972 2.71424 2.05371 2.55675 2.05187 2.65738 2.60358 2.60772 2.69852 2.58839 2.05069 2.05157 2.11264 2.09114 2.07941 2.10988 2.12858 2.04473 2.05484 2.07701 2.15134 2.05248 2.09803 2.13267 2.11850 2.04354 2.12114 2.12063 2.09211 2.07045 2.04225 2.09896 2.14197 2.19413 2.03838 2.01219 2.23262 2.18190 2.00025 2.08564 2.19729 2.09946 2.06794 2.11579 2.10392 2.08384 2.09543 2.08803 0.00002 3.14159 -3.14158 -0.00001 -0.00000 3.14159 -3.14159 0.00000 -0.00002 -3.14157 3.14159 0.00004 -3.14159 0.00001 -0.00004 3.14156 -3.14159 0.00005 0.00003 -3.14157 -3.14156 0.00003 -0.00003 3.14156 3.14156 -0.00003 3.14158 -0.00001 -0.00002 3.14157 3.14159 -0.00001 -0.00001 -3.14158 3.14159 0.00001 0.00002 3.14159 0.00000 -3.14159 0.00004 -3.14155 -0.00001 3.14157 0.00000 -3.14158 -3.14158 0.00003 -0.00001 3.14159 3.14157 -0.00002 0.00011 -0.00007 -0.00001 -0.00020 -0.00001 -0.00011 0.00005 -0.00014 0.00022 -0.00020 0.00009 0.00000 -0.00014 -0.00002 0.00007 0.00000 0.00002 -0.00012 0.00006 -0.00003 0.00010 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00005 0.00008 -0.00004 -0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00008 -0.00002 -0.00006 -0.00008 -0.00000 0.00003 -0.00003 -0.00011 0.00011 -0.00001 -0.00010 -0.00001 0.00003 -0.00002 -0.00003 0.00002 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 -0.00034 -0.00002 -0.00075 -0.00005 -0.00061 0.00039 -0.00039 0.00116 -0.00063 0.00023 0.00001 -0.00053 -0.00006 0.00019 0.00003 0.00005 -0.00039 0.00035 -0.00016 0.00035 -0.00002 -0.00007 -0.00004 -0.00019 0.00023 -0.00012 -0.00038 0.00051 0.00037 -0.00007 -0.00029 -0.00018 0.00026 -0.00008 0.00011 0.00021 -0.00032 0.00001 -0.00009 0.00008 0.00039 0.00009 -0.00048 -0.00033 0.00000 0.00004 -0.00004 -0.00045 0.00063 -0.00005 -0.00058 -0.00005 0.00033 -0.00028 -0.00010 0.00018 -0.00007 0.00016 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00004 -0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00041 -0.00034 -0.00002 -0.00075 -0.00005 -0.00061 0.00039 -0.00039 0.00116 -0.00063 0.00023 0.00001 -0.00053 -0.00006 0.00019 0.00003 0.00005 -0.00039 0.00035 -0.00016 0.00035 -0.00002 -0.00007 -0.00004 -0.00019 0.00023 -0.00012 -0.00038 0.00051 0.00037 -0.00007 -0.00029 -0.00018 0.00026 -0.00008 0.00011 0.00021 -0.00032 0.00001 -0.00009 0.00008 0.00039 0.00009 -0.00048 -0.00033 0.00000 0.00004 -0.00004 -0.00045 0.00063 -0.00005 -0.00058 -0.00005 0.00033 -0.00028 -0.00010 0.00018 -0.00007 0.00016 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00004 -0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 2.58987 2.69347 2.05227 2.70004 2.05022 2.75836 2.53701 2.70410 2.78025 2.52617 2.59127 2.04972 2.71371 2.05365 2.55694 2.05190 2.65743 2.60319 2.60807 2.69836 2.58875 2.05067 2.05150 2.11259 2.09095 2.07964 2.10976 2.12819 2.04523 2.05520 2.07694 2.15104 2.05230 2.09830 2.13259 2.11861 2.04375 2.12082 2.12063 2.09202 2.07054 2.04264 2.09905 2.14150 2.19380 2.03838 2.01222 2.23258 2.18145 2.00088 2.08560 2.19671 2.09941 2.06827 2.11551 2.10381 2.08402 2.09535 2.08819 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000053 0.000674 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.850190e-07 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 12 13 19 20 1.3703 1.4255 1.086 1.4292 1.085 1.46 1.3423 1.4312 1.4706 1.3371 1.3711 1.0847 1.4363 1.0868 1.353 1.0858 1.4062 1.3778 1.3799 1.428 1.3697 1.0852 1.0856 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 10 12 12 13 19 19 12 20 20 4 121.0451 119.8134 119.1415 120.8873 121.9585 117.1542 117.7334 119.0041 123.2625 117.5986 120.2084 122.1929 121.381 117.0863 121.5326 121.5029 119.8689 118.6281 117.0122 120.2617 122.7261 125.7145 116.7907 115.2898 127.9195 125.0136 114.6058 119.4985 125.8957 120.2901 118.4843 121.2256 120.5455 119.3954 120.059 119.6353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 8 9 9 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 11 3 12 13 19 13 19 1 20 1 0.001 -180.0003 -179.9994 -0.0007 0.0 179.9996 -179.9996 0.0 -0.0014 -179.999 179.9998 0.0022 -179.9999 0.0009 -0.0025 179.9983 180.0004 0.003 0.002 -179.9986 180.0021 0.0014 -0.0016 179.9983 179.9983 -0.0017 -180.0008 -0.0008 -0.0009 179.9988 -180.0003 -0.0005 -0.0005 -179.9995 179.9997 0.0007 0.0009 179.9998 0.0002 -179.9997 0.0022 -179.9978 -0.0003 179.9988 0.0001 180.0008 -179.9991 0.0017 -0.0005 179.9999 179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 245 A 245 A 245 441 245 47 45 740.8027208322 21 21 21 1.00e+00 60 F 0.000000 1.370282 0.000000 2.435356 1.429194 0.000000 4.750825 3.617949 2.316197 0.000000 6.027149 4.787963 3.630510 1.431156 0.000000 7.193615 6.026328 4.759769 2.443727 1.371119 0.000000 7.403932 6.410952 5.018430 2.866895 2.449715 1.436313 0.000000 6.443866 5.613607 4.184722 2.450406 2.767512 2.378810 1.352972 0.000000 5.045599 4.214533 2.785474 1.470631 2.482151 2.829556 2.455453 1.406224 0.000000 4.190134 3.692789 2.390298 2.406679 3.705506 4.203785 3.746215 2.501396 1.377753 0.000000 2.814449 2.473090 1.459982 2.804877 4.235580 5.065994 4.900956 3.770808 2.446258 1.379944 0.000000 2.427517 2.828302 2.494771 4.229327 5.660481 6.479757 6.219224 5.001989 3.777361 2.500827 1.427996 0.000000 1.425502 2.434020 2.839114 5.002374 6.400276 7.392925 7.324454 6.188248 4.871666 3.723647 2.426600 1.369719 0.000000 1.086026 2.129996 3.419636 5.709813 6.916760 8.138645 8.430263 7.507827 6.105015 5.276125 3.900275 3.399159 2.172393 0.000000 2.151423 1.084953 2.152921 3.918622 4.846346 6.176808 6.784935 6.168765 4.817037 4.540507 3.446231 3.913129 3.430483 2.484596 0.000000 6.187888 4.857507 3.944010 2.153682 1.084663 2.147563 3.442237 3.852103 3.455628 4.556716 4.844255 6.230773 6.782793 6.962300 4.670966 0.000000 8.140760 6.918506 5.722150 3.427343 2.131956 1.086776 2.177120 3.357853 3.916166 5.290533 6.126635 7.546654 8.420562 9.046145 6.953909 2.479678 0.000000 8.451606 7.486698 6.085698 3.952494 3.424728 2.194044 1.085801 2.144274 3.441836 4.643734 5.877601 7.142838 8.303594 9.488577 7.870710 4.331829 2.504254 0.000000 3.421284 3.913441 3.470989 4.888555 6.299432 6.948428 6.470294 5.164152 4.134671 2.759494 2.166765 1.085177 2.143561 4.305670 4.998212 6.986478 8.033460 7.292739 0.000000 2.174833 3.405339 3.924472 6.071414 7.476975 8.442534 8.306169 7.120758 5.851516 4.623996 3.414272 2.131767 1.085643 2.487234 4.316126 7.868327 9.480476 9.255609 2.476102 0.000000 3.642785 2.388473 1.342318 1.337130 2.400377 3.653952 4.203852 3.692102 2.458858 2.773937 2.466400 3.741771 4.180884 4.516468 2.583638 2.604739 4.530095 5.289294 4.623769 5.265902 0.000000 C13H7N(3) 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.5545,.7647,0;-2.3412,1.4015,0;-1.1215,.6565,0;1.1946,.6347,0;2.4462,1.3287,0;3.6382,.6511,0;3.6856,-.7844,0;2.5011,-1.4383,0;1.2307,-.8355,0;-.0002,-1.4544,0;-1.2153,-.8004,0;-2.5008,-1.4223,0;-3.6378,-.6584,0;-4.4705,1.348,0;-2.2605,2.4835,0;2.4099,2.4127,.0001;4.5745,1.203,0;4.641,-1.3004,-.0001;-2.5514,-2.5063,.0001;-4.6132,-1.1351,0;.0459,1.3191,0; 2.3076030 0.4636267 0.3860620 1 -554.206747059 2.0358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=915602404. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.77D-14 1.52D-09 XBig12= 1.03D+03 1.66D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.77D-14 1.52D-09 XBig12= 1.69D+02 1.82D+00. 63 vectors produced by pass 2 Test12= 2.77D-14 1.52D-09 XBig12= 2.31D+00 3.11D-01. 63 vectors produced by pass 3 Test12= 2.77D-14 1.52D-09 XBig12= 2.72D-02 4.33D-02. 63 vectors produced by pass 4 Test12= 2.77D-14 1.52D-09 XBig12= 3.39D-04 4.50D-03. 63 vectors produced by pass 5 Test12= 2.77D-14 1.52D-09 XBig12= 2.04D-06 2.33D-04. 56 vectors produced by pass 6 Test12= 2.77D-14 1.52D-09 XBig12= 5.81D-09 6.12D-06. 23 vectors produced by pass 7 Test12= 2.77D-14 1.52D-09 XBig12= 2.05D-11 3.07D-07. 3 vectors produced by pass 8 Test12= 2.77D-14 1.52D-09 XBig12= 7.49D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 460 with 66 vectors. Isotropic polarizability for W= 0.000000 148.78 Bohr**3. 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-2593.0013 -666.1562 -83.8582 8.3252 -0.0015 23.5744 -0.0005 0.0000 -0.0000 -562.1627 -566.1578 -135.9809 -0.0001 0.0003 0.9156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3-A -554.2067471 2.035772 0. 2.000507 1.096E-9 1.205E-4 0.156585 0.1658276 4.7200573,1.9178856,-6.637943,6.0066289,0.0241492,-0.0023997 C01 [X(C13H7N1)] 0.0972337 0.15736 -0.0001029 0.165144 -0.1083438 0.0012412 -0.1018374 -0.0081888 -0.0006103 0.0012222 -0.0006344 -0.0936154 -0.0495217 -0.1361713 0.0006444 -0.1282809 -0.0064833 -0.0007876 0.0006107 -0.0008154 -0.1208441 0.422357 0.2091492 0.0005341 -0.027083 0.2894572 -0.000609 0.0011959 0.0002434 0.1099495 0.4284144 -0.0481606 0.0012512 0.0981367 0.3596437 -0.0003242 0.0008249 -0.0008668 0.1197384 -0.2019691 -0.0867497 -0.0000048 -0.1238497 0.0456428 -0.0009598 0.0000911 -0.0008234 -0.1319263 0.0429552 -0.0505667 0.0007013 -0.0344752 0.2388764 -0.0011144 0.0006619 -0.0011705 -0.1092992 0.061719 -0.0805341 0.0007913 -0.092506 -0.2299002 0.000055 0.000814 0.0000914 -0.0918478 0.1331881 0.1511931 0.0003923 0.0841611 -0.0346251 0.000146 0.0005817 0.0003903 -0.0921609 -0.1037223 -0.0155334 -0.0007107 -0.0962172 -0.3595205 0.0009672 -0.0004718 0.0012656 0.1044245 0.337163 0.1916362 0.0010229 0.1721227 0.1095938 0.0000482 0.0010711 0.0001111 -0.0943718 -0.3852648 0.0790658 -0.001894 0.2107603 -0.0768458 0.0011976 -0.0022557 0.0007209 0.0763643 0.091448 -0.101677 0.0009922 0.0848284 0.1712837 -0.0004674 0.0004698 -0.0011344 -0.1045915 -0.1732686 0.0870761 -0.0004573 0.0666137 0.1212248 -0.0004292 -0.0003959 -0.0003578 -0.1152066 -0.1211955 -0.0031523 -0.0008331 -0.0003052 0.0629144 0.0001378 -0.0008411 0.0001288 0.1120062 0.0310686 0.0148247 -0.0003276 0.0747596 -0.018207 0.0006331 -0.0004928 0.0004133 0.1100198 0.0301545 0.0710857 -0.0005258 0.0151895 -0.0188223 0.0004484 -0.0003627 0.0006502 0.1186227 0.020502 -0.0618825 -0.000151 -0.087545 -0.0787432 0.0002174 -0.0000785 0.000312 0.1099686 -0.0725449 -0.011702 -0.0007428 -0.0187436 0.0803675 0.0001009 -0.0007193 0.0001278 0.1398318 0.0298141 0.0772037 -0.0005229 0.0023725 -0.0479019 0.0004658 -0.0003128 0.0007328 0.1145851 0.0075093 -0.0823592 -0.0001574 -0.085378 -0.0650001 0.0002017 -0.0001504 0.0002118 0.1155509 -0.6939504 -0.0944018 -0.0012436 -0.0127234 -0.5347663 0.0006828 -0.0014624 0.0004032 -0.2771982 231.6136338|58.0219733|169.8585256|0.5130208|-0.1435481|44.8738899 0.000034598 0.000171868 -0.000000151 -0.000297214 -0.000186630 -0.000003012 0.000245561 0.000247907 0.000005583 0.000245057 -0.000325909 0.000002385 0.000174548 0.000150144 -0.000000578 -0.000202441 0.000074980 -0.000000922 0.000149458 -0.000223371 0.000002212 -0.000064744 0.000138721 -0.000000416 0.000023506 0.000216508 -0.000000174 -0.000180745 0.000058670 -0.000001951 0.000101176 -0.000264847 -0.000000531 -0.000184681 -0.000020094 0.000000307 0.000156950 -0.000032920 0.000000965 -0.000006723 -0.000015494 -0.000000014 0.000029614 0.000027547 0.000000646 -0.000020020 -0.000013979 -0.000000573 0.000010297 0.000015481 0.000000419 -0.000003845 0.000022777 -0.000000570 0.000027030 0.000009770 -0.000000746 -0.000018302 -0.000016527 0.000000046 -0.000219080 -0.000034602 -0.000002923 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6377,1.6573,-.0017;.934,.4815,-.0009;-.4952,.4819,-.0061;-2.4834,-.7064,-.0099;-3.1901,-1.9509,-.009;-4.5605,-1.9937,-.0138;-5.349,-.7931,-.0201;-4.6787,.3822,-.021;-3.2803,.5296,-.0163;-2.5522,1.6993,-.017;-1.1743,1.7743,-.0122;-.4011,2.9748,-.0128;.9673,2.9153,-.0077;2.7235,1.6367,.0022;1.4289,-.484,.0036;-2.5942,-2.8572,-.0042;-5.0721,-2.9526,-.013;-6.4332,-.8506,-.0239;-.9228,3.9264,-.0174;1.5514,3.8304,-.0082;-1.1463,-.692,-.0051; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6377,1.6573,-.0017;.934,.4815,-.0009;-.4952,.4819,-.0061;-2.4834,-.7064,-.0099;-3.1901,-1.9509,-.009;-4.5605,-1.9937,-.0138;-5.349,-.7931,-.0201;-4.6787,.3822,-.021;-3.2803,.5296,-.0163;-2.5522,1.6993,-.017;-1.1743,1.7743,-.0122;-.4011,2.9748,-.0128;.9673,2.9153,-.0077;2.7235,1.6367,.0022;1.4289,-.484,.0036;-2.5942,-2.8572,-.0042;-5.0721,-2.9526,-.013;-6.4332,-.8506,-.0239;-.9228,3.9264,-.0174;1.5514,3.8304,-.0082;-1.1463,-.692,-.0051; chk=acridine-H+2.d1.q0.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H+2.d1.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H+2.d1.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 47 45 740.8027208322 21 21 21 1.00e+00 60 F 0.000000 1.370282 0.000000 2.435356 1.429194 0.000000 4.750825 3.617949 2.316197 0.000000 6.027149 4.787963 3.630510 1.431156 0.000000 7.193615 6.026328 4.759769 2.443727 1.371119 0.000000 7.403932 6.410952 5.018430 2.866895 2.449715 1.436313 0.000000 6.443866 5.613607 4.184722 2.450406 2.767512 2.378810 1.352972 0.000000 5.045599 4.214533 2.785474 1.470631 2.482151 2.829556 2.455453 1.406224 0.000000 4.190134 3.692789 2.390298 2.406679 3.705506 4.203785 3.746215 2.501396 1.377753 0.000000 2.814449 2.473090 1.459982 2.804877 4.235580 5.065994 4.900956 3.770808 2.446258 1.379944 0.000000 2.427517 2.828302 2.494771 4.229327 5.660481 6.479757 6.219224 5.001989 3.777361 2.500827 1.427996 0.000000 1.425502 2.434020 2.839114 5.002374 6.400276 7.392925 7.324454 6.188248 4.871666 3.723647 2.426600 1.369719 0.000000 1.086026 2.129996 3.419636 5.709813 6.916760 8.138645 8.430263 7.507827 6.105015 5.276125 3.900275 3.399159 2.172393 0.000000 2.151423 1.084953 2.152921 3.918622 4.846346 6.176808 6.784935 6.168765 4.817037 4.540507 3.446231 3.913129 3.430483 2.484596 0.000000 6.187888 4.857507 3.944010 2.153682 1.084663 2.147563 3.442237 3.852103 3.455628 4.556716 4.844255 6.230773 6.782793 6.962300 4.670966 0.000000 8.140760 6.918506 5.722150 3.427343 2.131956 1.086776 2.177120 3.357853 3.916166 5.290533 6.126635 7.546654 8.420562 9.046145 6.953909 2.479678 0.000000 8.451606 7.486698 6.085698 3.952494 3.424728 2.194044 1.085801 2.144274 3.441836 4.643734 5.877601 7.142838 8.303594 9.488577 7.870710 4.331829 2.504254 0.000000 3.421284 3.913441 3.470989 4.888555 6.299432 6.948428 6.470294 5.164152 4.134671 2.759494 2.166765 1.085177 2.143561 4.305670 4.998212 6.986478 8.033460 7.292739 0.000000 2.174833 3.405339 3.924472 6.071414 7.476975 8.442534 8.306169 7.120758 5.851516 4.623996 3.414272 2.131767 1.085643 2.487234 4.316126 7.868327 9.480476 9.255609 2.476102 0.000000 3.642785 2.388473 1.342318 1.337130 2.400377 3.653952 4.203852 3.692102 2.458858 2.773937 2.466400 3.741771 4.180884 4.516468 2.583638 2.604739 4.530095 5.289294 4.623769 5.265902 0.000000 C13H7N(3) 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.5545,.7647,0;-2.3412,1.4015,0;-1.1215,.6565,0;1.1946,.6347,0;2.4462,1.3287,0;3.6382,.6511,0;3.6856,-.7844,0;2.5011,-1.4383,0;1.2307,-.8355,0;-.0002,-1.4544,0;-1.2153,-.8004,0;-2.5008,-1.4223,0;-3.6378,-.6584,0;-4.4705,1.348,0;-2.2605,2.4835,0;2.4099,2.4127,.0001;4.5745,1.203,0;4.641,-1.3004,-.0001;-2.5514,-2.5063,.0001;-4.6132,-1.1351,0;.0459,1.3191,0; 2.3076030 0.4636267 0.3860620 17 -554.368291540 2.0329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H 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-0.0006 0.0000 -0.0000 -581.1380 -590.9348 -146.4883 -0.0002 0.0003 1.4282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PALADIO ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H+2.d1.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-554.3682915 S2=2.032913 S2-1=0. S2A=2.000457 RMSD=6.700e-09 Dipole=0.1239088,0.1255462,0.0000847 Quadrupole=4.9486874,2.0125742,-6.9612616,6.4769238,0.0248248,-0.0018697 PG=C01 [X(C13H7N1)] 0 1.6376892666 1.6572969274 -0.0017360744 0 0.9339706023 0.4815202433 -0.0009476525 0 -0.4952137899 0.4818550477 -0.006122105 0 -2.483392593 -0.7063778791 -0.0099350536 0 -3.1901042307 -1.95087136 -0.0089585055 0 -4.5605446725 -1.9937102051 -0.0138479466 0 -5.3489565325 -0.7931427383 -0.0201467463 0 -4.678721387 0.3821513201 -0.0210290027 0 -3.2802597654 0.5296311525 -0.0163411031 0 -2.552205897 1.6993064677 -0.0169910147 0 -1.1743082178 1.7742723382 -0.0122157653 0 -0.4011307509 2.9748428433 -0.0128125712 0 0.9672844432 2.9153025685 -0.0077104118 0 2.7235125101 1.6366885533 0.0022434562 0 1.4288886743 -0.4839630356 0.0035628031 0 -2.5942476177 -2.8571973629 -0.0041959607 0 -5.0720755384 -2.952572692 -0.0129942318 0 -6.433231082 -0.8505685455 -0.0239398322 0 -0.9228130784 3.9263864059 -0.0173642712 0 1.5514110564 3.8304078312 -0.0081862303 0 -1.1463490495 -0.6919593108 -0.0051277806