Gaussian 16 GINC-CIBELES2-186 ZGHIDA acridine-H2.c6.q1.m4 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 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 1 4 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;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.c6.q1.m4.gjf-176143/Gau-7697.inp" -scrdir="/temporal/zghida/acridine-H2.c6.q1.m4.gjf-176143/" chk=acridine-H2.c6.q1.m4.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-H2.c6.q1.m4 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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.3991 1.101 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 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 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 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -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 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -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 441 245 738.8947548172 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) 0.01682 0.01687 0.01697 0.01748 0.01784 0.01814 0.01912 0.01939 0.01978 0.01999 0.02020 0.02088 0.02100 0.02108 0.02179 0.02222 0.02317 0.02356 0.12485 0.15999 0.16000 0.16000 0.16012 0.16045 0.16134 0.21012 0.22187 0.22549 0.23239 0.23768 0.24379 0.24769 0.25073 0.25873 0.32673 0.33576 0.33608 0.33636 0.33669 0.33679 0.33716 0.34269 0.35986 0.38513 0.39088 0.39823 0.40353 0.41067 0.42306 0.42666 0.44606 0.45704 0.48675 0.50017 0.50096 0.51285 0.51792 -3.93668321e-07 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 2.60079 2.66486 2.05230 2.65289 2.74356 2.54211 2.69360 2.73707 2.54002 2.63470 2.05094 2.62169 2.05133 2.59915 2.68292 2.05358 2.65855 2.65323 2.05486 2.67665 2.63901 2.05228 2.05103 2.05100 2.12422 2.10797 2.19879 2.01466 2.11428 2.15424 2.09181 2.04764 2.14373 2.10271 2.05658 2.12389 2.03994 2.11482 2.12842 2.21476 2.03950 2.13428 2.10940 2.07765 2.06071 2.14483 2.09080 2.09528 2.09710 2.04859 2.08609 2.14850 2.11427 2.07926 2.08966 2.10156 2.08835 2.09327 2.06829 -0.00000 -3.14157 0.00001 3.14159 3.14158 -0.00002 -0.00002 -3.14154 -3.14158 0.00003 -0.00007 3.14154 3.14159 0.00008 0.00001 -3.14157 -3.14158 0.00002 -0.00002 3.14159 3.14157 -0.00000 3.14155 -0.00004 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00001 -3.14158 0.00002 -3.14159 -3.14159 -0.00002 0.00001 3.14158 -3.14156 0.00001 0.00002 -3.14159 -3.14155 0.00003 -0.00002 3.14158 3.14159 0.00001 -0.00000 -3.14158 3.14159 0.00001 0.00004 -0.00005 0.00002 -0.00000 0.00009 -0.00012 -0.00010 -0.00004 0.00003 -0.00004 -0.00000 0.00006 0.00001 0.00003 -0.00002 0.00002 -0.00007 -0.00007 0.00001 -0.00003 0.00006 0.00001 -0.00001 0.00006 -0.00006 -0.00000 -0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00005 -0.00004 0.00006 -0.00004 -0.00002 -0.00012 0.00006 -0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 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 0.00004 -0.00019 0.00006 0.00001 0.00018 0.00004 -0.00016 -0.00005 0.00019 0.00003 -0.00003 -0.00001 0.00000 0.00004 -0.00000 0.00002 -0.00003 -0.00006 0.00000 0.00001 0.00010 -0.00001 -0.00001 0.00014 -0.00018 0.00004 -0.00003 -0.00003 0.00020 -0.00017 0.00000 0.00014 -0.00015 0.00003 -0.00000 -0.00003 0.00012 -0.00016 0.00004 -0.00029 0.00022 -0.00028 0.00006 -0.00009 -0.00000 0.00009 0.00016 -0.00007 -0.00009 -0.00004 -0.00007 0.00011 0.00010 0.00011 -0.00021 -0.00011 0.00015 -0.00004 0.00020 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00006 0.00000 0.00002 -0.00002 0.00019 -0.00034 -0.00015 -0.00006 -0.00007 -0.00008 0.00003 0.00016 0.00004 0.00004 -0.00007 0.00005 -0.00015 -0.00013 0.00004 -0.00014 0.00007 0.00006 -0.00003 0.00015 -0.00024 0.00008 -0.00021 0.00008 -0.00017 0.00009 0.00009 -0.00012 0.00003 -0.00007 0.00033 -0.00025 0.00016 -0.00011 -0.00005 -0.00025 0.00012 -0.00003 -0.00009 -0.00004 0.00014 -0.00011 -0.00018 0.00011 0.00007 0.00003 0.00004 -0.00007 -0.00006 -0.00005 0.00011 -0.00001 0.00003 -0.00001 -0.00012 0.00001 -0.00004 -0.00005 -0.00001 0.00000 0.00004 0.00006 -0.00012 -0.00006 -0.00009 0.00013 0.00009 0.00002 -0.00017 0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00010 0.00011 -0.00003 -0.00004 0.00003 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00005 -0.00001 -0.00002 0.00002 -0.00006 -0.00002 0.00006 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00000 0.00011 -0.00019 0.00007 -0.00001 0.00037 -0.00031 -0.00031 -0.00011 0.00012 -0.00005 0.00000 0.00015 0.00005 0.00008 -0.00007 0.00007 -0.00017 -0.00019 0.00004 -0.00013 0.00017 0.00005 -0.00003 0.00029 -0.00041 0.00012 -0.00024 0.00005 0.00003 -0.00008 0.00009 0.00003 -0.00012 -0.00004 0.00032 -0.00028 0.00028 -0.00026 -0.00001 -0.00054 0.00034 -0.00031 -0.00003 -0.00012 0.00014 -0.00002 -0.00002 0.00005 -0.00002 -0.00000 -0.00003 0.00003 0.00004 0.00007 -0.00010 -0.00012 0.00018 -0.00006 0.00009 0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00004 -0.00010 -0.00004 -0.00007 0.00010 0.00008 0.00002 -0.00013 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00008 0.00008 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00000 -0.00004 -0.00002 -0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00007 -0.00004 0.00005 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 2.60090 2.66467 2.05238 2.65288 2.74393 2.54180 2.69330 2.73696 2.54014 2.63464 2.05094 2.62184 2.05138 2.59923 2.68285 2.05365 2.65838 2.65304 2.05491 2.67652 2.63918 2.05233 2.05100 2.05130 2.12380 2.10809 2.19855 2.01471 2.11431 2.15416 2.09190 2.04767 2.14362 2.10267 2.05691 2.12361 2.04022 2.11456 2.12841 2.21422 2.03984 2.13397 2.10937 2.07752 2.06085 2.14481 2.09078 2.09533 2.09708 2.04859 2.08607 2.14853 2.11430 2.07933 2.08955 2.10144 2.08853 2.09321 2.06837 0.00001 3.14158 -0.00003 3.14158 3.14159 0.00001 0.00003 3.14155 3.14156 -0.00004 0.00004 -3.14157 -3.14157 -0.00005 0.00002 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14158 -0.00001 -3.14156 0.00004 -0.00002 3.14157 -3.14159 0.00000 -0.00001 3.14159 0.00002 -3.14159 -0.00002 3.14157 -3.14159 -0.00000 -0.00001 -3.14158 3.14159 0.00001 -0.00000 -3.14159 3.14157 -0.00001 0.00003 -3.14157 -3.14157 0.00001 0.00001 3.14158 -3.14158 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000031 0.000599 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.964764e-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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3763 1.4102 1.086 1.4039 1.4518 1.3452 1.4254 1.4484 1.3441 1.3942 1.0853 1.3873 1.0855 1.3754 1.4197 1.0867 1.4068 1.404 1.0874 1.4164 1.3965 1.086 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 117.5137 121.7087 120.7775 125.9814 115.4314 121.1395 123.4291 119.852 117.321 122.8269 120.4763 117.8336 121.6901 116.8802 121.1701 121.9496 126.8964 116.8548 122.2854 120.8599 119.0403 118.0699 122.8898 119.794 120.0508 120.1552 117.3758 119.5244 123.0998 121.1385 119.133 119.7285 120.4105 119.6539 119.9356 118.5043 -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|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0 180.0011 0.0006 179.9999 179.9995 -0.0012 -0.001 180.0033 180.0006 0.0015 -0.0038 -180.0029 -180.0002 0.0045 0.0005 -179.999 -179.9995 0.0011 -0.0013 179.9999 179.9987 -0.0002 -180.0025 -0.0025 0.0002 180.0004 -180.0004 -0.0002 0.0 179.9997 -0.0007 -179.9995 0.0014 180.0002 -179.9998 -0.001 0.0008 -180.0006 180.002 0.0005 0.001 -180.0 180.0025 0.0015 -0.0011 -180.0007 -180.0001 0.0003 0.0 180.0007 -180.0004 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-0.015 0.0311 -8.557 -8.022 16.578 -3.053 -2.862 5.916 -2.854 -2.676 5.53 14 H 1 0.9956 0.0938 6.0E-4 -6.0E-4 -0.0 1.0 -0.0938 0.9956 -0.0 -0.0109 -0.0104 0.0212 -5.791 -5.533 11.324 -2.066 -1.974 4.041 -1.932 -1.846 3.777 15 H 1 -0.0 0.0 1.0 0.8803 -0.4743 0.0 0.4743 0.8803 -0.0 -0.016 -0.007 0.023 -8.556 -3.728 12.284 -3.053 -1.33 4.383 -2.854 -1.243 4.098 16 H 1 0.0 -0.0 1.0 0.9095 -0.4157 -0.0 0.4157 0.9095 -0.0 -0.0164 -0.0143 0.0307 -8.759 -7.62 16.38 -3.126 -2.719 5.845 -2.922 -2.542 5.464 17 H 1 0.9967 -0.081 -2.0E-4 2.0E-4 -0.0 1.0 0.081 0.9967 -0.0 -0.0085 -0.0082 0.0167 -4.548 -4.366 8.914 -1.623 -1.558 3.181 -1.517 -1.456 2.973 18 H 1 0.9997 -0.0248 0.0 -0.0 -0.0 1.0 0.0248 0.9997 0.0 -0.0106 -0.0066 0.0172 -5.663 -3.515 9.178 -2.021 -1.254 3.275 -1.889 -1.172 3.062 19 H 1 0.0 -1.0E-4 1.0 -0.3608 0.9327 1.0E-4 0.9327 0.3608 0.0 -0.0092 -0.0084 0.0175 -4.896 -4.465 9.361 -1.747 -1.593 3.34 -1.633 -1.489 3.122 20 H 1 1.0867 2.5499 -0.0000 2.7718 -23.1366 -60.4360 -78.5133 3.8896 -0.0000 0.0000 30.8920 -6.4074 -24.4847 3.8896 -0.0000 0.0000 45.5101 24.0058 0.0001 -4.2074 -18.5125 0.0001 0.3112 -1.0111 -0.0000 0.0007 -1966.3327 -586.6053 -78.1253 74.7306 -0.0004 23.2565 -0.0004 -0.0001 -0.0001 -454.4133 -516.5175 -131.3715 0.0004 -0.0000 1.5022 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 4-A -553.9296378 3.779558 0. 3.750374 5.081E-9 6.315E-5 12.5134122,5.6899907,-18.2034028,13.7470401,0.0773101,-0.0159035 C01 [X(C13H7N1)] -0.17168 1.0769179 -0.0037242 -0.000099676 0.000127956 -0.000002858 0.000028362 -0.000106070 -0.000000334 -0.000007627 -0.000147731 0.000009307 -0.000153005 -0.000058155 0.000000827 0.000071166 0.000070981 0.000001699 0.000132057 0.000017861 0.000000656 -0.000183347 0.000027510 -0.000001665 0.000123832 -0.000050558 0.000003007 0.000095760 0.000058652 -0.000002096 0.000013751 -0.000049979 -0.000001454 -0.000113118 0.000096654 -0.000003890 -0.000069523 -0.000046386 0.000000006 0.000125441 -0.000007083 0.000001576 0.000016397 -0.000028648 0.000000892 -0.000037380 -0.000021700 -0.000000637 0.000002279 -0.000013637 -0.000000185 -0.000017643 0.000009120 -0.000000391 0.000001226 0.000008815 0.000001098 -0.000003020 0.000010326 0.000000081 -0.000011656 -0.000009388 -0.000000458 0.000085726 0.000111459 -0.000005184 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:1.6591,1.6547,-.0016;.8908,.5129,-.0012;-.5122,.4628,-.0064;-2.5103,-.6988,-.0106;-3.1776,-1.9584,-.0096;-4.5704,-2.0208,-.0147;-5.2524,-.8127,-.0208;-4.7004,.4471,-.0222;-3.2829,.5263,-.0171;-2.586,1.7484,-.0179;-1.182,1.7509,-.0126;-.4106,2.9388,-.013;.9852,2.8934,-.0076;2.7443,1.6125,.0027;-2.5667,-2.8555,-.0047;-5.0901,-2.9738,-.014;-5.309,1.3475,-.0271;-3.1339,2.6877,-.0227;-.9182,3.8988,-.0177;1.5571,3.8159,-.0081;-1.1663,-.7127,-.0055; Gaussian 16 GINC-CIBELES2-186 ZGHIDA acridine-H2.c6.q1.m4 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:1.6591,1.6547,-.0016;.8908,.5129,-.0012;-.5122,.4628,-.0064;-2.5103,-.6988,-.0106;-3.1776,-1.9584,-.0096;-4.5704,-2.0208,-.0147;-5.2524,-.8127,-.0208;-4.7004,.4471,-.0222;-3.2829,.5263,-.0171;-2.586,1.7484,-.0179;-1.182,1.7509,-.0126;-.4106,2.9388,-.013;.9852,2.8934,-.0076;2.7443,1.6125,.0027;-2.5667,-2.8555,-.0047;-5.0901,-2.9738,-.014;-5.309,1.3475,-.0271;-3.1339,2.6877,-.0227;-.9182,3.8988,-.0177;1.5571,3.8159,-.0081;-1.1663,-.7127,-.0055; acridine-H2.c6.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 4 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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3763 1.4102 1.086 1.4039 1.4518 1.3452 1.4254 1.4484 1.3441 1.3942 1.0853 1.3873 1.0855 1.3754 1.4197 1.0867 1.4068 1.404 1.0874 1.4164 1.3965 1.086 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 117.5137 121.7087 120.7775 125.9814 115.4314 121.1395 123.4291 119.852 117.321 122.8269 120.4763 117.8336 121.6901 116.8802 121.1701 121.9496 126.8964 116.8548 122.2854 120.8599 119.0403 118.0699 122.8898 119.794 120.0508 120.1552 117.3758 119.5244 123.0998 121.1385 119.133 119.7285 120.4105 119.6539 119.9356 118.5043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 0.0 -179.9989 0.0006 179.9999 179.9995 -0.0012 -0.001 -179.9967 -179.9994 0.0015 -0.0038 179.9971 179.9998 0.0045 0.0005 -179.999 -179.9995 0.0011 -0.0013 179.9999 179.9987 -0.0002 179.9975 -0.0025 0.0002 -179.9996 179.9996 -0.0002 0.0 179.9997 -0.0007 -179.9995 0.0014 -179.9998 -179.9998 -0.001 0.0008 179.9994 -179.998 0.0005 0.001 -180.0 -179.9975 0.0015 -0.0011 179.9993 179.9999 0.0003 0.0 -179.9993 179.9996 0.0003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01352 0.01371 0.01436 0.01540 0.01660 0.01758 0.01944 0.01964 0.02115 0.02452 0.02481 0.02573 0.02695 0.02846 0.02990 0.03155 0.03210 0.03327 0.10699 0.10903 0.11032 0.11564 0.11739 0.11983 0.12422 0.16441 0.16775 0.18134 0.18872 0.18977 0.19384 0.19882 0.20015 0.21773 0.24855 0.27718 0.28794 0.30129 0.34298 0.35442 0.35786 0.36008 0.36046 0.36268 0.36299 0.36502 0.36710 0.36843 0.40873 0.41051 0.41734 0.43244 0.44968 0.47619 0.47810 0.50138 0.53597 Angle between quadratic step and forces= 24.54 degrees. 1 2 0.00015706 0.00000004 0.00000003 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 2.60079 2.66486 2.05230 2.65289 2.74356 2.54211 2.69360 2.73707 2.54002 2.63470 2.05094 2.62169 2.05133 2.59915 2.68292 2.05358 2.65855 2.65323 2.05486 2.67665 2.63901 2.05228 2.05103 2.05100 2.12422 2.10797 2.19879 2.01466 2.11428 2.15424 2.09181 2.04764 2.14373 2.10271 2.05658 2.12389 2.03994 2.11482 2.12842 2.21476 2.03950 2.13428 2.10940 2.07765 2.06071 2.14483 2.09080 2.09528 2.09710 2.04859 2.08609 2.14850 2.11427 2.07926 2.08966 2.10156 2.08835 2.09327 2.06829 -0.00000 -3.14157 0.00001 3.14159 3.14158 -0.00002 -0.00002 -3.14154 -3.14158 0.00003 -0.00007 3.14154 3.14159 0.00008 0.00001 -3.14157 -3.14158 0.00002 -0.00002 3.14159 3.14157 -0.00000 3.14155 -0.00004 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00001 -3.14158 0.00002 -3.14159 -3.14159 -0.00002 0.00001 3.14158 -3.14156 0.00001 0.00002 -3.14159 -3.14155 0.00003 -0.00002 3.14158 3.14159 0.00001 -0.00000 -3.14158 3.14159 0.00001 0.00004 -0.00005 0.00002 -0.00000 0.00009 -0.00012 -0.00010 -0.00004 0.00003 -0.00004 -0.00000 0.00006 0.00001 0.00003 -0.00002 0.00002 -0.00007 -0.00007 0.00001 -0.00003 0.00006 0.00001 -0.00001 0.00006 -0.00006 -0.00000 -0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00005 -0.00004 0.00006 -0.00004 -0.00002 -0.00012 0.00006 -0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00023 0.00007 0.00006 0.00039 -0.00037 -0.00037 -0.00018 0.00020 -0.00005 -0.00002 0.00018 0.00004 0.00007 -0.00002 0.00007 -0.00018 -0.00016 0.00002 -0.00014 0.00021 0.00004 -0.00005 0.00032 -0.00045 0.00013 -0.00024 0.00002 0.00001 -0.00003 0.00009 0.00006 -0.00014 -0.00005 0.00048 -0.00043 0.00034 -0.00025 -0.00008 -0.00064 0.00036 -0.00025 -0.00012 -0.00010 0.00019 -0.00009 -0.00004 0.00006 -0.00002 -0.00004 -0.00001 0.00005 0.00005 0.00002 -0.00007 -0.00013 0.00014 -0.00000 0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00006 -0.00001 -0.00003 0.00007 0.00005 0.00000 -0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00004 0.00004 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00014 -0.00023 0.00007 0.00006 0.00039 -0.00037 -0.00037 -0.00018 0.00020 -0.00005 -0.00002 0.00018 0.00004 0.00007 -0.00002 0.00007 -0.00018 -0.00016 0.00002 -0.00014 0.00021 0.00004 -0.00005 0.00032 -0.00045 0.00013 -0.00024 0.00002 0.00001 -0.00003 0.00009 0.00006 -0.00014 -0.00005 0.00048 -0.00043 0.00034 -0.00025 -0.00008 -0.00064 0.00036 -0.00025 -0.00012 -0.00010 0.00019 -0.00009 -0.00004 0.00006 -0.00002 -0.00004 -0.00001 0.00005 0.00005 0.00002 -0.00007 -0.00013 0.00014 -0.00000 0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00006 -0.00001 -0.00003 0.00007 0.00005 0.00000 -0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00004 0.00004 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 2.60094 2.66463 2.05237 2.65296 2.74395 2.54174 2.69324 2.73689 2.54022 2.63465 2.05092 2.62186 2.05137 2.59922 2.68290 2.05364 2.65837 2.65307 2.05488 2.67650 2.63922 2.05232 2.05099 2.05132 2.12377 2.10810 2.19855 2.01468 2.11429 2.15422 2.09190 2.04770 2.14359 2.10266 2.05706 2.12346 2.04028 2.11456 2.12834 2.21412 2.03986 2.13404 2.10928 2.07754 2.06090 2.14474 2.09076 2.09534 2.09709 2.04855 2.08609 2.14855 2.11432 2.07928 2.08959 2.10143 2.08849 2.09327 2.06835 0.00000 -3.14159 0.00000 3.14159 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 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -0.00000 3.14159 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 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000031 0.000658 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.338574e-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 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3763 1.4102 1.086 1.4039 1.4518 1.3452 1.4254 1.4484 1.3441 1.3942 1.0853 1.3873 1.0855 1.3754 1.4197 1.0867 1.4068 1.404 1.0874 1.4164 1.3965 1.086 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 117.5137 121.7087 120.7775 125.9814 115.4314 121.1395 123.4291 119.852 117.321 122.8269 120.4763 117.8336 121.6901 116.8802 121.1701 121.9496 126.8964 116.8548 122.2854 120.8599 119.0403 118.0699 122.8898 119.794 120.0508 120.1552 117.3758 119.5244 123.0998 121.1385 119.133 119.7285 120.4105 119.6539 119.9356 118.5043 -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|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0 -179.9989 0.0006 179.9999 179.9995 -0.0012 -0.001 180.0033 180.0006 0.0015 -0.0038 179.9971 -180.0002 0.0045 0.0005 180.001 -179.9995 0.0011 -0.0013 -180.0001 179.9987 -0.0002 179.9975 -0.0025 0.0002 180.0004 -180.0004 -0.0002 0.0 179.9997 -0.0007 -179.9995 0.0014 180.0002 180.0002 -0.001 0.0008 179.9994 -179.998 0.0005 0.001 180.0 180.0025 0.0015 -0.0011 -180.0007 -180.0001 0.0003 0.0 180.0007 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 743.5099012390 21 21 21 1.00e+00 60 F 0.000000 1.376281 0.000000 2.476942 1.403851 0.000000 4.787877 3.610535 2.311295 0.000000 6.037265 4.760142 3.600928 1.425394 0.000000 7.233025 6.020318 4.757894 2.447746 1.394221 0.000000 7.338759 6.284578 4.908834 2.744423 2.370151 1.387337 0.000000 6.473239 5.591646 4.188332 2.471824 2.847083 2.471368 1.375411 0.000000 5.069262 4.173749 2.771498 1.448395 2.486943 2.853996 2.381519 1.419741 0.000000 4.246208 3.689831 2.440028 2.448407 3.753720 4.259650 3.697106 2.482760 1.406844 0.000000 2.842772 2.414352 1.451830 2.786660 4.212010 5.070175 4.810384 3.752232 2.431759 1.404031 0.000000 2.435682 2.752918 2.478070 4.200146 5.624837 6.473144 6.125080 4.960987 3.751065 2.479840 1.416422 0.000000 1.410183 2.382420 2.854829 5.012291 6.392886 7.417159 7.255526 6.189585 4.880590 3.750294 2.449936 1.396501 0.000000 1.086032 2.155186 3.453505 5.740559 6.915248 8.167404 8.356402 7.535472 6.124375 5.332117 3.928793 3.422367 2.176107 0.000000 6.180564 4.827000 3.902809 2.157370 1.085310 2.170611 3.374328 3.931953 3.456783 4.603911 4.809948 6.182402 6.757634 6.940448 0.000000 8.183880 6.923036 5.724335 3.439598 2.165380 1.085518 2.167234 3.443080 3.939130 5.345075 6.131555 7.540354 8.445944 9.078175 2.526211 0.000000 6.974933 6.255739 4.877758 3.466985 3.933435 3.448304 2.160879 1.086706 2.186175 2.752347 4.146685 5.150440 6.481286 8.057733 5.018475 4.326827 0.000000 4.903106 4.574721 3.438564 3.443442 4.646292 4.922725 4.091497 2.733869 2.166507 1.087388 2.165086 2.734897 4.124245 5.975793 5.572089 5.989926 2.554841 0.000000 3.417443 3.838926 3.459972 4.865553 6.277924 6.955632 6.401845 5.120522 4.118985 2.721409 2.164132 1.086022 2.152632 4.317618 6.952578 8.039804 5.078264 2.525137 0.000000 2.163594 3.369552 3.940186 6.076731 7.467236 8.462448 8.233623 7.106707 5.852104 4.630319 3.430295 2.154293 1.085360 2.502925 7.842993 9.501866 7.296327 4.824759 2.476674 0.000000 3.686143 2.394494 1.345227 1.344123 2.365824 3.646802 4.087336 3.719626 2.452605 2.841241 2.463599 3.728848 4.199157 4.549679 2.559808 4.528707 4.626716 3.928619 4.618211 5.284393 0.000000 C13H7N(1+,4) 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:3.5656,-.892,0;2.3075,-1.4501,0;1.0929,-.7462,0;-1.217,-.6667,0;-2.4521,-1.3783,0;-3.6646,-.6902,0;-3.5994,.6956,0;-2.4618,1.4687,0;-1.2194,.7816,0;.0208,1.4457,0;1.211,.7009,0;2.4962,1.2963,0;3.6539,.5154,0;4.462,-1.5051,0;-2.412,-2.4629,0;-4.6117,-1.2206,0;-2.4981,2.5548,0;.0566,2.5325,0;2.5771,2.3793,0;4.6289,.9922,0;-.0863,-1.3935,0; 2.2428172 0.4755986 0.3923906 1 -553.929637812 3.7796 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=916754491. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.75D-14 1.52D-09 XBig12= 2.84D+03 4.13D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.75D-14 1.52D-09 XBig12= 3.88D+02 4.56D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.75D+01 1.12D+00. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 2.22D-01 9.93D-02. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.67D-03 4.16D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 8.63D-06 2.93D-04. 60 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 2.74D-08 1.58D-05. 29 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 8.68D-11 7.45D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 3.09D-13 5.15D-08. 1 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 1.04D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 471 with 66 vectors. Isotropic polarizability for W= 0.000000 171.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.592 -1.317 137.814 0.000 -0.000 43.887 700.965 -16.255 280.660 0.000 -0.000 70.803 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 H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.00635 0.39632 -0.01084 -0.01986 0.05513 0.00554 0.37780 0.02626 0.03512 0.03217 0.01994 0.01396 0.03852 0.01135 0.00077 0.01067 0.00883 -0.00109 -0.00204 0.00232 0.03963 2.37984 148.51296 -4.06273 -7.44028 20.66014 2.07448 141.57424 9.83951 13.16226 12.05486 7.47236 5.23062 14.43451 16.90915 1.14207 15.90515 13.15068 -1.62868 -3.04215 3.46034 4.26790 0.84919 52.99312 -1.44968 -2.65488 7.37205 0.74023 50.51721 3.51098 4.69662 4.30147 2.66633 1.86642 5.15059 6.03361 0.40752 5.67535 4.69249 -0.58115 -1.08551 1.23473 1.52289 0.79383 49.53859 -1.35518 -2.48181 6.89148 0.69197 47.22408 3.28211 4.39046 4.02107 2.49251 1.74475 4.81483 5.64029 0.38095 5.30539 4.38659 -0.54327 -1.01475 1.15424 1.42362 1 2 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 4-A -553.9296378 3.779558 0. 3.750374 3.962E-9 6.317E-5 0.1558666 0.1652389 12.5133973,5.6899983,-18.2033957,13.7470396,0.0773101,-0.0159035 C01 [X(C13H7N1)] -0.1716725 1.0769232 -0.0037241 0.445371 0.0440996 0.0015928 0.7521743 0.2653448 0.0020783 -0.0004212 -0.0006033 -0.007259 -0.020841 0.0792789 -0.0004151 -0.4923704 -0.0368704 -0.0016807 0.0012257 0.0004924 0.0286452 -0.6828289 -0.4448299 -0.0018416 -0.7320966 -0.3683443 -0.0013371 -0.001013 -0.0002408 0.1360846 -0.887134 -0.5675767 -0.002209 -0.187686 -0.0763118 -0.0001454 -0.0032897 -0.0015873 0.1220735 -0.0744458 -0.4025711 0.0009547 0.1653833 0.2204942 -0.0000709 -0.0006751 -0.0022391 -0.0238023 0.4974792 0.6413048 0.000142 -0.0537133 -0.0003304 -0.0002665 0.002127 0.002383 -0.0217054 0.2326674 -0.0285104 0.0009137 0.9286796 0.4465846 0.0022922 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0.0063629 0.0406664 0.0002618 -0.0002869 0.0002976 0.1246091 0.0463764 0.0536089 -0.0004078 0.0329227 0.0724553 0.000243 -0.0003487 0.0003202 0.113981 0.0937154 -0.0029 -0.0001368 -0.0264326 0.0528361 0.0001251 -0.0000741 0.0002107 0.1320479 1.0159518 0.7204868 0.0026436 0.7069281 0.2035494 0.0014587 0.0026644 0.001505 -0.2231551 278.650334|87.1706776|191.7531832|0.6423354|-0.090484|43.8897677 -0.000099772 0.000127986 -0.000002858 0.000028390 -0.000106020 -0.000000334 -0.000007644 -0.000147647 0.000009307 -0.000153093 -0.000058087 0.000000826 0.000071278 0.000070971 0.000001699 0.000132056 0.000017782 0.000000655 -0.000183514 0.000027467 -0.000001665 0.000123909 -0.000050455 0.000003007 0.000095853 0.000058669 -0.000002097 0.000013864 -0.000050017 -0.000001453 -0.000113074 0.000096683 -0.000003890 -0.000069487 -0.000046486 0.000000007 0.000125378 -0.000007099 0.000001575 0.000016366 -0.000028653 0.000000892 -0.000037374 -0.000021724 -0.000000636 0.000002239 -0.000013689 -0.000000184 -0.000017692 0.000009156 -0.000000390 0.000001208 0.000008823 0.000001099 -0.000003004 0.000010285 0.000000081 -0.000011696 -0.000009455 -0.000000458 0.000085806 0.000111511 -0.000005184 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:1.6591,1.6547,-.0016;.8908,.5129,-.0012;-.5122,.4628,-.0064;-2.5103,-.6988,-.0106;-3.1776,-1.9584,-.0096;-4.5704,-2.0208,-.0147;-5.2524,-.8127,-.0208;-4.7004,.4471,-.0222;-3.2829,.5263,-.0171;-2.586,1.7484,-.0179;-1.182,1.7509,-.0126;-.4106,2.9388,-.013;.9852,2.8934,-.0076;2.7443,1.6125,.0027;-2.5667,-2.8555,-.0047;-5.0901,-2.9738,-.014;-5.309,1.3475,-.0271;-3.1339,2.6877,-.0227;-.9182,3.8988,-.0177;1.5571,3.8159,-.0081;-1.1663,-.7127,-.0055; 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:1.6591,1.6547,-.0016;.8908,.5129,-.0012;-.5122,.4628,-.0064;-2.5103,-.6988,-.0106;-3.1776,-1.9584,-.0096;-4.5704,-2.0208,-.0147;-5.2524,-.8127,-.0208;-4.7004,.4471,-.0222;-3.2829,.5263,-.0171;-2.586,1.7484,-.0179;-1.182,1.7509,-.0126;-.4106,2.9388,-.013;.9852,2.8934,-.0076;2.7443,1.6125,.0027;-2.5667,-2.8555,-.0047;-5.0901,-2.9738,-.014;-5.309,1.3475,-.0271;-3.1339,2.6877,-.0227;-.9182,3.8988,-.0177;1.5571,3.8159,-.0081;-1.1663,-.7127,-.0055; chk=acridine-H2.c6.q1.m4.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-H2.c6.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.c6.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 47 44 743.5099012390 21 21 21 1.00e+00 60 F 0.000000 1.376281 0.000000 2.476942 1.403851 0.000000 4.787877 3.610535 2.311295 0.000000 6.037265 4.760142 3.600928 1.425394 0.000000 7.233025 6.020318 4.757894 2.447746 1.394221 0.000000 7.338759 6.284578 4.908834 2.744423 2.370151 1.387337 0.000000 6.473239 5.591646 4.188332 2.471824 2.847083 2.471368 1.375411 0.000000 5.069262 4.173749 2.771498 1.448395 2.486943 2.853996 2.381519 1.419741 0.000000 4.246208 3.689831 2.440028 2.448407 3.753720 4.259650 3.697106 2.482760 1.406844 0.000000 2.842772 2.414352 1.451830 2.786660 4.212010 5.070175 4.810384 3.752232 2.431759 1.404031 0.000000 2.435682 2.752918 2.478070 4.200146 5.624837 6.473144 6.125080 4.960987 3.751065 2.479840 1.416422 0.000000 1.410183 2.382420 2.854829 5.012291 6.392886 7.417159 7.255526 6.189585 4.880590 3.750294 2.449936 1.396501 0.000000 1.086032 2.155186 3.453505 5.740559 6.915248 8.167404 8.356402 7.535472 6.124375 5.332117 3.928793 3.422367 2.176107 0.000000 6.180564 4.827000 3.902809 2.157370 1.085310 2.170611 3.374328 3.931953 3.456783 4.603911 4.809948 6.182402 6.757634 6.940448 0.000000 8.183880 6.923036 5.724335 3.439598 2.165380 1.085518 2.167234 3.443080 3.939130 5.345075 6.131555 7.540354 8.445944 9.078175 2.526211 0.000000 6.974933 6.255739 4.877758 3.466985 3.933435 3.448304 2.160879 1.086706 2.186175 2.752347 4.146685 5.150440 6.481286 8.057733 5.018475 4.326827 0.000000 4.903106 4.574721 3.438564 3.443442 4.646292 4.922725 4.091497 2.733869 2.166507 1.087388 2.165086 2.734897 4.124245 5.975793 5.572089 5.989926 2.554841 0.000000 3.417443 3.838926 3.459972 4.865553 6.277924 6.955632 6.401845 5.120522 4.118985 2.721409 2.164132 1.086022 2.152632 4.317618 6.952578 8.039804 5.078264 2.525137 0.000000 2.163594 3.369552 3.940186 6.076731 7.467236 8.462448 8.233623 7.106707 5.852104 4.630319 3.430295 2.154293 1.085360 2.502925 7.842993 9.501866 7.296327 4.824759 2.476674 0.000000 3.686143 2.394494 1.345227 1.344123 2.365824 3.646802 4.087336 3.719626 2.452605 2.841241 2.463599 3.728848 4.199157 4.549679 2.559808 4.528707 4.626716 3.928619 4.618211 5.284393 0.000000 C13H7N(1+,4) 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:3.5656,-.892,0;2.3075,-1.4501,0;1.0929,-.7462,0;-1.217,-.6667,0;-2.4521,-1.3783,0;-3.6646,-.6902,0;-3.5994,.6956,0;-2.4618,1.4687,0;-1.2194,.7816,0;.0208,1.4457,0;1.211,.7009,0;2.4962,1.2963,0;3.6539,.5154,0;4.462,-1.5051,0;-2.412,-2.4629,0;-4.6117,-1.2206,0;-2.4981,2.5548,0;.0566,2.5325,0;2.5771,2.3793,0;4.6289,.9922,0;-.0863,-1.3935,0; 2.2428172 0.4755986 0.3923906 16 -554.080754864 3.7798 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 H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.00942 0.37577 -0.00537 -0.01829 0.04916 0.01132 0.36179 0.02537 0.03753 0.02202 0.02151 0.00469 0.03833 0.01121 0.00115 0.01046 0.00896 -0.00069 -0.00168 0.00239 0.03079 3.53172 140.81350 -2.01250 -6.85272 18.42193 4.24199 135.57367 9.50625 14.06489 8.24994 8.05915 1.75930 14.36255 16.69866 1.71407 15.58208 13.34597 -1.02859 -2.50236 3.56649 3.31655 1.26021 50.24576 -0.71811 -2.44522 6.57340 1.51365 48.37606 3.39207 5.01870 2.94378 2.87571 0.62776 5.12492 5.95850 0.61162 5.56007 4.76217 -0.36703 -0.89290 1.27261 1.18343 1.17806 46.97033 -0.67130 -2.28582 6.14490 1.41497 45.22251 3.17094 4.69154 2.75188 2.68824 0.58684 4.79083 5.57007 0.57175 5.19762 4.45173 -0.34310 -0.83470 1.18965 1.10628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.031483 -0.685074 0.110672 0.066154 -0.069950 -0.010878 0.622837 0.000444 0.066902 -0.090183 -0.004022 -0.094929 -0.073198 0.031330 -0.010880 -0.000698 -0.007493 -0.008598 -0.010909 0.014199 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A) GINC-CIBELES2-186 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.c6.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-554.0807549 S2=3.77981 S2-1=0. S2A=3.750386 RMSD=5.658e-09 Dipole=-0.1767322,1.0888939,-0.0037769 Quadrupole=12.6485755,5.8962193,-18.5447948,13.9927377,0.0784263,-0.0165375 PG=C01[X(C13H7N1)] 0 1.6591270352 1.6547224442 -0.0015535139 0 0.8907776341 0.5128871156 -0.0012310012 0 -0.5121696056 0.4627966266 -0.0064146817 0 -2.5103417174 -0.698830339 -0.0106391277 0 -3.177586929 -1.9584061287 -0.0095839243 0 -4.5704021494 -2.0207974576 -0.0147050007 0 -5.2523838877 -0.8126713826 -0.0207503576 0 -4.7004426245 0.4471357918 -0.0222479224 0 -3.2829196217 0.5262943809 -0.017063464 0 -2.5860159368 1.7483965538 -0.0178965308 0 -1.1819973864 1.7508582424 -0.0125876447 0 -0.4105652844 2.9387734252 -0.0130413421 0 0.9851892423 2.8934267827 -0.007626314 0 2.7443294763 1.6125048558 0.0026684087 0 -2.5667055409 -2.8554553985 -0.0046909039 0 -5.0901254 -2.9738116211 -0.0139562537 0 -5.3089881714 1.3474566068 -0.0271274169 0 -3.1338923757 2.6876623908 -0.0226635562 0 -0.9181915437 3.8988450182 -0.0176857845 0 1.5570742011 3.8158985093 -0.0080703176 0 -1.1663000645 -0.7126808467 -0.0054973507