Gaussian 16 GINC-CIBELES2-176 ZGHIDA acridine-H2.b6.q2.m3 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 46 245 (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 2 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;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-6.4394,-.7986,-.0178;-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.b6.q2.m3.gjf-177659/Gau-29507.inp" -scrdir="/temporal/zghida/acridine-H2.b6.q2.m3.gjf-177659/" chk=acridine-H2.b6.q2.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-H2.b6.q2.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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.3646 1.1 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 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 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 120.4476 118.5627 120.9896 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 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 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 6 6 7 7 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 0.078 179.9999 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 179.9717 0.0013 179.9091 -0.0673 179.8829 -179.9728 -0.0226 -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 441 245 740.3456305262 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 0.01684 0.01695 0.01743 0.01777 0.01804 0.01910 0.01919 0.01996 0.02015 0.02016 0.02074 0.02074 0.02100 0.02223 0.02225 0.02350 0.02351 0.12297 0.16000 0.16000 0.16000 0.16000 0.16002 0.16055 0.22200 0.22444 0.22475 0.23325 0.23537 0.24478 0.24581 0.25000 0.25733 0.33534 0.33590 0.33630 0.33631 0.33659 0.33682 0.33808 0.34038 0.35951 0.38760 0.38812 0.39011 0.40237 0.41189 0.42801 0.44635 0.44881 0.45013 0.45768 0.48978 0.49980 0.50399 0.51346 -5.57526895e-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 2.63359 2.58965 2.69391 2.05665 2.73460 2.54053 2.69391 2.73460 2.54053 2.63359 2.05665 2.58965 2.70462 2.05569 2.65873 2.05626 2.67165 2.67165 2.05682 2.65873 2.70462 2.05626 2.05569 2.20810 2.03526 2.15442 2.09351 2.08750 2.04936 2.14633 2.08750 2.04936 2.14633 2.03526 2.09351 2.15442 2.20810 2.04127 2.13750 2.10442 2.10166 2.08053 2.10100 2.09258 2.05379 2.13681 2.08802 2.09758 2.09758 2.05379 2.09258 2.13681 2.10166 2.10100 2.08052 2.04127 2.13750 2.10442 2.07811 -0.00004 3.14152 -0.00001 3.14159 0.00004 -3.14153 -3.14152 0.00010 3.14157 -0.00001 -0.00004 3.14156 -3.14157 0.00005 -0.00012 3.14129 3.14152 -0.00026 -0.00001 -3.14155 3.14154 0.00001 3.14152 -0.00003 0.00016 -3.14124 -0.00007 -3.14149 -0.00007 -3.14157 3.14136 -0.00014 0.00010 -3.14155 -3.14158 -0.00005 0.00000 3.14148 -3.14154 -0.00006 0.00002 -3.14159 -3.14146 0.00012 -0.00004 3.14157 3.14156 -0.00000 0.00005 -3.14155 -3.14157 0.00002 -0.00010 0.00010 -0.00008 0.00003 0.00005 -0.00007 -0.00008 0.00005 -0.00007 -0.00010 0.00003 0.00010 -0.00000 0.00002 0.00002 0.00001 -0.00005 -0.00005 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00008 0.00010 -0.00009 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00010 -0.00001 -0.00009 -0.00008 0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00000 -0.00004 0.00002 0.00002 0.00003 -0.00003 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00005 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 -0.00019 -0.00017 0.00004 0.00000 0.00003 -0.00017 0.00000 0.00003 -0.00018 0.00004 -0.00019 0.00027 -0.00004 -0.00006 -0.00001 -0.00008 -0.00008 0.00003 -0.00006 0.00027 -0.00001 -0.00004 -0.00018 0.00029 -0.00034 0.00005 -0.00009 0.00024 -0.00015 -0.00009 0.00024 -0.00015 0.00029 0.00005 -0.00034 -0.00018 0.00004 0.00016 -0.00020 -0.00001 -0.00018 0.00019 -0.00006 -0.00000 0.00006 0.00011 -0.00005 -0.00005 -0.00000 -0.00006 0.00006 -0.00001 0.00019 -0.00018 0.00004 0.00016 -0.00020 0.00020 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00007 0.00001 0.00004 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00000 -0.00003 -0.00005 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00007 0.00044 -0.00009 0.00006 0.00016 -0.00020 -0.00009 0.00016 -0.00020 -0.00007 0.00006 0.00044 -0.00019 0.00010 0.00009 0.00003 -0.00006 -0.00006 0.00000 0.00009 -0.00019 0.00003 0.00010 -0.00023 0.00019 -0.00020 0.00001 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 0.00019 0.00001 -0.00020 -0.00023 0.00008 0.00008 -0.00017 0.00004 -0.00004 0.00001 -0.00005 0.00012 -0.00007 -0.00025 0.00013 0.00013 0.00012 -0.00005 -0.00007 0.00004 0.00001 -0.00004 0.00008 0.00008 -0.00017 -0.00013 -0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00003 -0.00004 -0.00008 -0.00001 -0.00003 0.00003 0.00001 -0.00006 -0.00010 -0.00017 0.00017 -0.00008 0.00026 0.00013 0.00009 0.00003 -0.00001 -0.00001 0.00009 0.00012 -0.00023 -0.00002 -0.00013 -0.00003 -0.00000 0.00008 0.00011 -0.00002 0.00002 -0.00005 -0.00001 -0.00006 0.00010 -0.00010 0.00006 0.00005 0.00008 -0.00011 -0.00008 0.00005 0.00004 0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00025 0.00026 -0.00026 0.00011 0.00016 -0.00017 -0.00026 0.00017 -0.00017 -0.00025 0.00011 0.00026 0.00008 0.00005 0.00003 0.00002 -0.00014 -0.00014 0.00003 0.00003 0.00008 0.00002 0.00005 -0.00041 0.00048 -0.00054 0.00006 -0.00012 0.00020 -0.00008 -0.00012 0.00020 -0.00008 0.00048 0.00006 -0.00054 -0.00041 0.00012 0.00024 -0.00037 0.00003 -0.00023 0.00020 -0.00010 0.00012 -0.00002 -0.00015 0.00007 0.00007 0.00012 -0.00010 -0.00002 0.00003 0.00020 -0.00023 0.00012 0.00024 -0.00037 0.00007 0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00003 -0.00005 -0.00007 0.00000 -0.00002 0.00003 0.00000 -0.00005 -0.00007 -0.00010 0.00018 -0.00004 0.00024 0.00009 0.00006 0.00002 -0.00001 -0.00001 0.00006 0.00007 -0.00022 -0.00002 -0.00013 -0.00000 0.00001 0.00010 0.00012 -0.00003 -0.00001 -0.00005 -0.00002 -0.00004 0.00010 -0.00006 0.00007 0.00003 0.00005 -0.00011 -0.00008 0.00005 0.00004 0.00003 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 2.63334 2.58990 2.69365 2.05676 2.73477 2.54036 2.69365 2.73477 2.54036 2.63334 2.05676 2.58990 2.70470 2.05574 2.65876 2.05628 2.67151 2.67151 2.05685 2.65876 2.70470 2.05628 2.05574 2.20769 2.03574 2.15388 2.09357 2.08738 2.04955 2.14625 2.08738 2.04955 2.14625 2.03574 2.09357 2.15388 2.20769 2.04139 2.13774 2.10405 2.10169 2.08030 2.10120 2.09248 2.05391 2.13679 2.08787 2.09766 2.09766 2.05391 2.09248 2.13679 2.10169 2.10120 2.08030 2.04139 2.13774 2.10405 2.07817 -0.00002 3.14157 0.00001 3.14158 0.00003 -3.14156 -3.14157 0.00003 3.14158 -0.00003 -0.00002 3.14156 3.14157 -0.00002 -0.00022 3.14147 3.14148 -0.00001 0.00008 -3.14148 3.14156 -0.00000 3.14151 0.00003 0.00023 -3.14146 -0.00009 3.14157 -0.00007 -3.14156 3.14146 -0.00003 0.00007 -3.14155 3.14156 -0.00007 -0.00004 3.14158 3.14159 0.00002 0.00005 -3.14154 -3.14157 0.00004 0.00001 -3.14158 -3.14159 0.00001 -0.00000 -3.14157 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000036 0.000555 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.783612e-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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.3936 1.3704 1.4256 1.0883 1.4471 1.3444 1.4256 1.4471 1.3444 1.3936 1.0883 1.3704 1.4312 1.0878 1.4069 1.0881 1.4138 1.4138 1.0884 1.4069 1.4312 1.0881 1.0878 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 126.5148 116.6117 123.439 119.9493 119.6051 117.4194 122.9755 119.605 117.4194 122.9756 116.6118 119.9492 123.439 126.5148 116.956 122.4697 120.5743 120.4162 119.2053 120.3785 119.8963 117.6737 122.43 119.6347 120.1827 120.1826 117.6738 119.8962 122.43 120.4162 120.3786 119.2052 116.956 122.4697 120.5742 119.0667 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 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 6 6 7 7 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.002 179.996 -0.0007 179.9998 0.0025 -179.9962 -179.9956 0.0058 179.9989 -0.0004 -0.0026 179.9982 180.0015 0.0029 -0.0067 179.9829 179.9956 -0.0148 -0.0005 -179.9973 179.9971 0.0003 179.9959 -0.0018 0.0094 -179.9799 -0.004 180.0057 -0.004 -179.9987 179.9865 -0.0083 0.006 -179.9973 180.0007 -0.0026 0.0 179.9935 180.0033 -0.0032 0.001 -179.9998 -179.9925 0.0068 -0.0024 -180.001 -180.0016 -0.0003 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4.16144 4.37521 4.53891 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5358 0.8443 1.0E-4 -0.0 -0.0 1.0 0.8443 -0.5358 0.0 -0.5509 -0.4216 0.9724 -73.919 -56.57 130.489 -26.376 -20.186 46.562 -24.657 -18.87 43.527 1 C 13 2.0E-4 -2.0E-4 1.0 -0.2884 0.9575 3.0E-4 0.9575 0.2884 -1.0E-4 -0.0621 -0.0261 0.0882 -8.335 -3.506 11.841 -2.974 -1.251 4.225 -2.78 -1.169 3.95 2 C 13 0.4809 0.8768 0.0013 -5.0E-4 -0.0012 1.0 0.8768 -0.4809 -1.0E-4 -0.0319 -0.0256 0.0575 -4.287 -3.429 7.716 -1.53 -1.224 2.753 -1.43 -1.144 2.574 3 C 13 -0.4809 0.8768 -1.0E-4 -3.0E-4 -1.0E-4 1.0 0.8768 0.4809 3.0E-4 -0.0319 -0.0256 0.0575 -4.287 -3.43 7.716 -1.53 -1.224 2.753 -1.43 -1.144 2.574 4 C 13 -0.001 -0.0012 1.0 0.2884 0.9575 0.0015 0.9575 -0.2884 6.0E-4 -0.0621 -0.0262 0.0882 -8.328 -3.509 11.838 -2.972 -1.252 4.224 -2.778 -1.171 3.949 5 C 13 -0.5358 0.8443 1.0E-4 2.0E-4 -0.0 1.0 0.8443 0.5358 -1.0E-4 -0.5509 -0.4216 0.9724 -73.919 -56.57 130.489 -26.376 -20.186 46.562 -24.657 -18.87 43.527 6 C 13 5.0E-4 3.0E-4 1.0 0.9911 -0.1334 -5.0E-4 0.1334 0.9911 -4.0E-4 -0.1013 -0.0025 0.1039 -13.598 -0.339 13.937 -4.852 -0.121 4.973 -4.536 -0.113 4.649 7 C 13 6.0E-4 -0.0016 1.0 -0.6333 0.7739 0.0016 0.7739 0.6333 6.0E-4 -0.0366 -0.0318 0.0684 -4.905 -4.272 9.177 -1.75 -1.524 3.275 -1.636 -1.425 3.061 8 C 13 -0.0 -2.0E-4 1.0 -0.4433 0.8964 1.0E-4 0.8964 0.4433 1.0E-4 -0.028 0.0082 0.0198 -3.754 1.101 2.652 -1.339 0.393 0.946 -1.252 0.367 0.885 9 C 13 4.0E-4 3.0E-4 1.0 0.0 1.0 -3.0E-4 1.0 -0.0 -4.0E-4 -0.0335 0.0135 0.02 -4.494 1.812 2.682 -1.604 0.647 0.957 -1.499 0.605 0.895 10 C 13 -0.0 -2.0E-4 1.0 0.4433 0.8964 2.0E-4 0.8964 -0.4433 -0.0 -0.028 0.0082 0.0198 -3.752 1.101 2.651 -1.339 0.393 0.946 -1.252 0.367 0.884 11 C 13 -0.0019 -0.0023 1.0 0.6332 0.7739 0.003 0.7739 -0.6332 0.0 -0.0366 -0.0318 0.0684 -4.911 -4.269 9.18 -1.752 -1.523 3.276 -1.638 -1.424 3.062 12 C 13 -1.0E-4 0.0 1.0 0.9911 0.1334 1.0E-4 -0.1334 0.9911 -1.0E-4 -0.1013 -0.0025 0.1039 -13.6 -0.338 13.938 -4.853 -0.121 4.973 -4.536 -0.113 4.649 13 C 13 -1.0E-4 0.0 1.0 0.7612 -0.6485 1.0E-4 0.6485 0.7612 0.0 -0.0134 -0.0105 0.0238 -7.13 -5.593 12.723 -2.544 -1.996 4.54 -2.378 -1.866 4.244 14 H 1 7.0E-4 6.0E-4 1.0 0.7612 0.6485 -9.0E-4 -0.6485 0.7612 -0.0 -0.0134 -0.0105 0.0238 -7.13 -5.593 12.724 -2.544 -1.996 4.54 -2.378 -1.866 4.244 15 H 1 -0.0023 -8.0E-4 1.0 0.9265 0.3762 0.0025 -0.3762 0.9265 -1.0E-4 -0.0129 -0.0115 0.0244 -6.89 -6.12 13.009 -2.458 -2.184 4.642 -2.298 -2.041 4.339 16 H 1 -3.0E-4 2.0E-4 1.0 0.9971 -0.0756 3.0E-4 0.0756 0.9971 -1.0E-4 -0.0061 -0.0024 0.0086 -3.266 -1.302 4.568 -1.165 -0.465 1.63 -1.089 -0.434 1.524 17 H 1 1.0E-4 -0.0 1.0 -0.0 1.0 0.0 1.0 0.0 -1.0E-4 -0.0025 -0.0013 0.0038 -1.336 -0.704 2.04 -0.477 -0.251 0.728 -0.446 -0.235 0.68 18 H 1 -1.0E-4 0.0 1.0 0.9971 0.0756 1.0E-4 -0.0756 0.9971 -0.0 -0.0061 -0.0024 0.0086 -3.266 -1.3 4.566 -1.165 -0.464 1.629 -1.089 -0.434 1.523 19 H 1 3.0E-4 -1.0E-4 1.0 0.9266 -0.3762 -3.0E-4 0.3762 0.9266 -0.0 -0.0129 -0.0115 0.0244 -6.89 -6.12 13.01 -2.458 -2.184 4.642 -2.298 -2.041 4.34 20 H 1 0.0000 3.1912 -0.0003 3.1912 10.6643 -42.7095 -74.9595 0.0000 0.0003 0.0009 46.3325 -7.0413 -39.2913 0.0000 0.0003 0.0009 0.0001 13.9805 -0.0002 0.0000 35.2241 0.0017 0.0000 -0.7950 -0.0043 -0.0014 -1501.0804 -485.6918 -72.7723 0.0004 -0.0040 0.0001 0.0059 0.0003 0.0005 -361.5192 -477.0065 -126.6715 0.0116 0.0039 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -553.4758021 2.017973 0. 2.000162 7.795E-9 7.845E-5 24.2551532,4.9563843,-29.2115375,17.3367098,0.1375516,-0.0328905 C01 [X(C13H7N1)] -0.6362662 1.0823535 -0.0053053 0.000114006 -0.000214425 0.000001121 -0.000162237 0.000207197 -0.000002756 0.000102280 -0.000170671 0.000004440 0.000099077 -0.000172773 0.000008850 -0.000101578 0.000242634 -0.000014102 0.000131733 -0.000203988 0.000002503 0.000001905 0.000064163 0.000005844 -0.000010244 0.000008849 -0.000000995 0.000058109 0.000087522 -0.000001499 0.000003621 -0.000006275 -0.000007641 -0.000104109 -0.000008466 -0.000000929 -0.000002230 0.000013423 0.000001125 -0.000057308 0.000029381 -0.000001522 0.000046327 -0.000008185 0.000001877 -0.000015496 -0.000044521 0.000006353 -0.000018301 0.000031684 -0.000004014 -0.000021756 -0.000006667 0.000001953 -0.000004016 0.000006512 0.000003646 0.000016291 0.000015694 0.000000805 -0.000018826 0.000031419 -0.000000354 -0.000057249 0.000097494 -0.000004706 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:1.5947,1.6621,-.0028;.9345,.4348,-.0017;-.4904,.4762,-.0068;-2.4883,-.6983,-.0104;-3.1452,-1.9635,-.0093;-4.5386,-1.9435,-.0141;-5.3381,-.8305,-.02;-4.6805,.4407,-.0212;-3.2756,.5159,-.0165;-2.5822,1.748,-.0175;-1.1685,1.7546,-.0126;-.4195,2.9456,-.0133;1.011,2.902,-.0082;1.4502,-.5236,.0026;-2.5586,-2.8802,-.005;-6.4242,-.8916,-.0234;-5.2801,1.3487,-.0258;-3.1338,2.6863,-.0221;-.9213,3.9111,-.0177;1.5926,3.8213,-.0086;-1.1439,-.6987,-.0058; Gaussian 16 GINC-CIBELES2-176 ZGHIDA acridine-H2.b6.q2.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:1.5947,1.6621,-.0028;.9345,.4348,-.0017;-.4904,.4762,-.0068;-2.4883,-.6983,-.0104;-3.1452,-1.9635,-.0093;-4.5386,-1.9435,-.0141;-5.3381,-.8305,-.02;-4.6805,.4407,-.0212;-3.2756,.5159,-.0165;-2.5822,1.748,-.0175;-1.1685,1.7546,-.0126;-.4195,2.9456,-.0133;1.011,2.902,-.0082;1.4502,-.5236,.0026;-2.5586,-2.8802,-.005;-6.4242,-.8916,-.0234;-5.2801,1.3487,-.0258;-3.1338,2.6863,-.0221;-.9213,3.9111,-.0177;1.5926,3.8213,-.0086;-1.1439,-.6987,-.0058; acridine-H2.b6.q2.m3 Redundant internal coordinates found in file. (old form). Charge = 2 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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.3936 1.3704 1.4256 1.0883 1.4471 1.3444 1.4256 1.4471 1.3444 1.3936 1.0883 1.3704 1.4312 1.0878 1.4069 1.0881 1.4138 1.4138 1.0884 1.4069 1.4312 1.0881 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 126.5148 116.6117 123.439 119.9493 119.6051 117.4194 122.9755 119.605 117.4194 122.9756 116.6118 119.9492 123.439 126.5148 116.956 122.4697 120.5743 120.4162 119.2053 120.3785 119.8963 117.6737 122.43 119.6347 120.1827 120.1826 117.6738 119.8962 122.43 120.4162 120.3786 119.2052 116.956 122.4697 120.5742 119.0667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 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 6 6 7 7 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.002 179.996 -0.0007 179.9998 0.0025 -179.9962 -179.9956 0.0058 179.9989 -0.0004 -0.0026 179.9982 -179.9985 0.0029 -0.0067 179.9829 179.9956 -0.0148 -0.0005 -179.9973 179.9971 0.0003 179.9959 -0.0018 0.0094 -179.9799 -0.004 -179.9943 -0.004 -179.9987 179.9865 -0.0083 0.006 -179.9973 -179.9993 -0.0026 0.0 179.9935 -179.9967 -0.0032 0.001 -179.9998 -179.9925 0.0068 -0.0024 179.999 179.9984 -0.0003 0.0029 -179.9976 -179.9984 0.0011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -1.12630 0.00403 0.00677 0.01111 0.01150 0.01294 0.01403 0.01426 0.01458 0.01871 0.02131 0.02373 0.02557 0.02705 0.03014 0.03147 0.03227 0.03545 0.03667 0.10648 0.10696 0.11177 0.11207 0.12034 0.12258 0.12558 0.16442 0.17058 0.18038 0.18058 0.19330 0.19428 0.19745 0.20013 0.21896 0.25514 0.28815 0.30214 0.33939 0.34167 0.35706 0.35745 0.35924 0.35975 0.36032 0.36038 0.36192 0.36235 0.37240 0.37675 0.41396 0.42066 0.44742 0.47384 0.48386 0.48785 0.53026 Angle between quadratic step and forces= 33.34 degrees. 1 2 0.00018615 0.00000006 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 2.63359 2.58965 2.69391 2.05665 2.73460 2.54053 2.69391 2.73460 2.54053 2.63359 2.05665 2.58965 2.70462 2.05569 2.65873 2.05626 2.67165 2.67165 2.05682 2.65873 2.70462 2.05626 2.05569 2.20810 2.03526 2.15442 2.09351 2.08750 2.04936 2.14633 2.08750 2.04936 2.14633 2.03526 2.09351 2.15442 2.20810 2.04127 2.13750 2.10442 2.10166 2.08053 2.10100 2.09258 2.05379 2.13681 2.08802 2.09758 2.09758 2.05379 2.09258 2.13681 2.10166 2.10100 2.08052 2.04127 2.13750 2.10442 2.07811 -0.00004 3.14152 -0.00001 3.14159 0.00004 -3.14153 -3.14152 0.00010 3.14157 -0.00001 -0.00004 3.14156 -3.14157 0.00005 -0.00012 3.14129 3.14152 -0.00026 -0.00001 -3.14155 3.14154 0.00001 3.14152 -0.00003 0.00016 -3.14124 -0.00007 -3.14149 -0.00007 -3.14157 3.14136 -0.00014 0.00010 -3.14155 -3.14158 -0.00005 0.00000 3.14148 -3.14154 -0.00006 0.00002 -3.14159 -3.14146 0.00012 -0.00004 3.14157 3.14156 -0.00000 0.00005 -3.14155 -3.14157 0.00002 -0.00010 0.00010 -0.00008 0.00003 0.00005 -0.00007 -0.00008 0.00005 -0.00007 -0.00010 0.00003 0.00010 -0.00000 0.00002 0.00002 0.00001 -0.00005 -0.00005 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00008 0.00010 -0.00009 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00010 -0.00001 -0.00009 -0.00008 0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00000 -0.00004 0.00002 0.00002 0.00003 -0.00003 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00005 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 -0.00022 0.00023 -0.00026 0.00011 0.00019 -0.00018 -0.00026 0.00019 -0.00018 -0.00022 0.00011 0.00023 0.00002 0.00004 0.00004 0.00002 -0.00012 -0.00012 0.00002 0.00004 0.00002 0.00002 0.00004 -0.00047 0.00055 -0.00060 0.00005 -0.00016 0.00024 -0.00008 -0.00016 0.00024 -0.00008 0.00055 0.00005 -0.00060 -0.00047 0.00012 0.00025 -0.00037 0.00011 -0.00027 0.00016 -0.00015 0.00013 0.00001 -0.00018 0.00009 0.00009 0.00013 -0.00015 0.00001 0.00011 0.00016 -0.00027 0.00012 0.00025 -0.00037 0.00007 0.00003 0.00007 0.00001 0.00000 -0.00004 -0.00007 -0.00008 -0.00010 0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00005 0.00012 0.00030 0.00008 0.00026 0.00001 -0.00005 0.00005 -0.00001 0.00007 0.00003 -0.00016 -0.00035 0.00007 -0.00010 0.00007 -0.00002 0.00024 0.00014 -0.00011 -0.00005 -0.00001 0.00005 -0.00000 0.00011 -0.00006 0.00006 -0.00002 -0.00000 -0.00013 -0.00012 0.00004 0.00002 0.00003 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 -0.00022 0.00023 -0.00026 0.00011 0.00019 -0.00018 -0.00026 0.00019 -0.00018 -0.00022 0.00011 0.00023 0.00002 0.00004 0.00004 0.00002 -0.00012 -0.00012 0.00002 0.00004 0.00002 0.00002 0.00004 -0.00047 0.00055 -0.00060 0.00005 -0.00016 0.00024 -0.00008 -0.00016 0.00024 -0.00008 0.00055 0.00005 -0.00060 -0.00047 0.00012 0.00025 -0.00037 0.00011 -0.00027 0.00016 -0.00015 0.00013 0.00001 -0.00018 0.00009 0.00009 0.00013 -0.00015 0.00001 0.00011 0.00016 -0.00027 0.00012 0.00025 -0.00037 0.00007 0.00003 0.00007 0.00001 0.00000 -0.00004 -0.00007 -0.00008 -0.00010 0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00005 0.00012 0.00030 0.00008 0.00026 0.00001 -0.00005 0.00005 -0.00001 0.00007 0.00003 -0.00016 -0.00035 0.00007 -0.00010 0.00007 -0.00002 0.00024 0.00014 -0.00011 -0.00005 -0.00001 0.00005 -0.00000 0.00011 -0.00006 0.00006 -0.00002 -0.00000 -0.00013 -0.00012 0.00004 0.00002 0.00003 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 2.63337 2.58988 2.69365 2.05676 2.73480 2.54034 2.69365 2.73480 2.54034 2.63337 2.05676 2.58988 2.70464 2.05573 2.65877 2.05627 2.67153 2.67153 2.05683 2.65877 2.70464 2.05627 2.05573 2.20763 2.03581 2.15381 2.09356 2.08734 2.04960 2.14625 2.08734 2.04960 2.14625 2.03581 2.09356 2.15381 2.20763 2.04139 2.13775 2.10405 2.10177 2.08026 2.10116 2.09244 2.05393 2.13682 2.08784 2.09767 2.09767 2.05393 2.09244 2.13682 2.10177 2.10116 2.08026 2.04139 2.13775 2.10405 2.07818 -0.00000 3.14159 0.00000 3.14159 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 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 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000036 0.000593 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.065219e-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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 8 16 9 17 10 11 18 12 13 19 20 1.3936 1.3704 1.4256 1.0883 1.4471 1.3444 1.4256 1.4471 1.3444 1.3936 1.0883 1.3704 1.4312 1.0878 1.4069 1.0881 1.4138 1.4138 1.0884 1.4069 1.4312 1.0881 1.0878 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 126.5148 116.6117 123.439 119.9493 119.6051 117.4194 122.9755 119.605 117.4194 122.9756 116.6118 119.9492 123.439 126.5148 116.956 122.4697 120.5743 120.4162 119.2053 120.3785 119.8963 117.6737 122.43 119.6347 120.1827 120.1826 117.6738 119.8962 122.43 120.4162 120.3786 119.2052 116.956 122.4697 120.5742 119.0667 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 15 5 5 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 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 6 6 7 7 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 7 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.002 179.996 -0.0007 179.9998 0.0025 -179.9962 -179.9956 0.0058 179.9989 -0.0004 -0.0026 -180.0018 -179.9985 0.0029 -0.0067 -180.0171 -180.0044 -0.0148 -0.0005 180.0027 -180.0029 0.0003 -180.0041 -0.0018 0.0094 180.0201 -0.004 180.0057 -0.004 180.0013 -180.0135 -0.0083 0.006 180.0027 -179.9993 -0.0026 0.0 179.9935 180.0033 -0.0032 0.001 180.0002 -179.9925 0.0068 -0.0024 -180.001 179.9984 -0.0003 0.0029 -179.9976 180.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 44 743.9633789233 21 21 21 1.00e+00 60 F 0.000000 1.393636 0.000000 2.398809 1.425554 0.000000 4.716211 3.605499 2.317523 0.000000 5.967538 4.732390 3.605499 1.425554 0.000000 7.114649 5.967538 4.716211 2.398809 1.393636 0.000000 7.367305 6.398978 5.020701 2.852880 2.468393 1.370382 0.000000 6.392974 5.615028 4.190222 2.470450 2.852669 2.388410 1.431222 0.000000 5.003350 4.210877 2.785426 1.447090 2.482840 2.764738 2.463086 1.406939 0.000000 4.177837 3.753952 2.448098 2.448097 3.753951 4.177836 3.774030 2.472170 1.413777 0.000000 2.764739 2.482841 1.447090 2.785425 4.210875 5.003349 4.905954 3.749735 2.444215 1.413777 0.000000 2.388411 2.852670 2.470449 4.190220 5.615026 6.392973 6.200911 4.942704 3.749734 2.472170 1.406938 0.000000 1.370382 2.468393 2.852880 5.020700 6.398977 7.367305 7.364979 6.200913 4.905954 3.774031 2.463087 1.431223 0.000000 2.190500 1.088334 2.183065 3.942418 4.815694 6.154888 6.795295 6.206122 4.838789 4.628291 3.471001 3.941004 3.453636 0.000000 6.154886 4.815692 3.942417 2.183065 1.088334 2.190501 3.453636 3.941003 3.471000 4.628289 4.838787 6.206120 6.795293 4.650172 0.000000 8.415746 7.477328 6.089393 3.940665 3.449846 2.159148 1.087823 2.194452 3.448914 4.661348 5.884305 7.126038 8.347105 7.883061 4.347211 0.000000 6.881995 6.281508 4.868539 3.461886 3.940700 3.374654 2.179953 1.088124 2.170690 2.727285 4.131645 5.116213 6.480084 6.985962 5.029030 2.515522 0.000000 4.838189 4.649819 3.445602 3.445602 4.649820 4.838189 4.150474 2.726668 2.175017 1.088420 2.175015 2.726665 4.150472 5.596175 5.596175 4.860845 2.528979 0.000000 3.374655 3.940701 3.461886 4.868539 6.281508 6.881995 6.480084 5.116215 4.131647 2.727286 2.170691 1.088124 2.179953 5.029030 6.985961 7.304022 5.056266 2.528977 0.000000 2.159148 3.449846 3.940665 6.089392 7.477327 8.415746 8.347105 7.126039 5.884305 4.661349 3.448914 2.194453 1.087823 4.347210 7.883059 9.299526 7.304021 4.860843 2.515522 0.000000 3.615739 2.367421 1.344389 1.344389 2.367421 3.615739 4.196276 3.715607 2.453405 2.838145 2.453405 3.715606 4.196275 2.600059 2.600058 5.283833 4.615223 3.926565 4.615223 5.283832 0.000000 C13H7N(2+,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:3.5573,-.7589,0;2.3662,-1.4824,0;1.1588,-.7245,0;-1.1588,-.7245,0;-2.3662,-1.4824,0;-3.5573,-.7589,.0001;-3.6825,.6058,0;-2.4714,1.3684,-.0001;-1.2221,.7212,0;0,1.432,0;1.2221,.7212,0;2.4714,1.3684,0;3.6825,.6058,0;2.3251,-2.5699,-.0001;-2.3251,-2.5699,-.0003;-4.6498,1.1035,.0002;-2.5281,2.455,-.0001;0,2.5204,-.0001;2.5281,2.455,0;4.6498,1.1035,.0001;0,-1.4062,0; 2.1794352 0.4833614 0.3956197 1 -553.475802074 2.0180 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=916754477. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.73D-14 1.52D-09 XBig12= 5.17D+03 4.70D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.73D-14 1.52D-09 XBig12= 8.15D+02 3.40D+00. 63 vectors produced by pass 2 Test12= 2.73D-14 1.52D-09 XBig12= 1.76D+01 1.24D+00. 63 vectors produced by pass 3 Test12= 2.73D-14 1.52D-09 XBig12= 3.34D-01 1.29D-01. 63 vectors produced by pass 4 Test12= 2.73D-14 1.52D-09 XBig12= 1.70D-03 6.92D-03. 63 vectors produced by pass 5 Test12= 2.73D-14 1.52D-09 XBig12= 7.40D-06 5.02D-04. 59 vectors produced by pass 6 Test12= 2.73D-14 1.52D-09 XBig12= 1.52D-08 1.18D-05. 28 vectors produced by pass 7 Test12= 2.73D-14 1.52D-09 XBig12= 5.41D-11 8.02D-07. 3 vectors produced by pass 8 Test12= 2.73D-14 1.52D-09 XBig12= 2.38D-13 7.55D-08. 2 vectors produced by pass 9 Test12= 2.73D-14 1.52D-09 XBig12= 1.04D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.15D-14 Solved reduced A of dimension 470 with 66 vectors. Isotropic polarizability for W= 0.000000 171.06 Bohr**3. 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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)|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) 0 3-A -553.4758021 2.017973 0. 2.000162 2.088E-9 7.846E-5 0.15092 0.1608672 24.2551515,4.956386,-29.2115375,17.3367083,0.1375515,-0.0328905 C01 [X(C13H7N1)] -0.6362668 1.0823546 -0.0053051 0.2204768 -0.1034688 0.0000301 -0.7196554 -0.877949 -0.0045075 0.0041524 0.0028932 0.0185334 1.198404 0.9198186 0.0041686 0.3561536 0.8196905 0.002245 0.0022394 0.0011395 0.1504677 -0.6041382 -0.5249936 0.0000128 -1.3656859 -0.7324501 -0.004036 0.0063173 0.0035871 0.1186193 -1.5044241 -0.8633139 -0.0042255 -0.0213991 0.170079 0.00151 -0.0157746 -0.0093801 0.1185233 1.4504678 0.2147321 0.0080268 0.7778189 0.5659569 0.0029622 0.0038713 0.0007398 0.1504874 -0.9679038 -0.0582383 -0.007821 0.5579182 0.3104337 0.0023218 -0.013364 -0.0064644 0.0184455 0.8980131 0.3222231 0.0034826 1.618607 0.5959357 0.007013 0.0085785 0.0062401 0.105187 -1.5281605 -0.6762518 -0.0084892 -2.0299224 -0.5557754 -0.00951 0.0092305 0.0052372 0.1243921 0.2572259 0.006684 0.0030574 -0.4857444 -0.6402498 0.0000247 0.0014758 0.0016063 0.0594111 0.6020212 0.1165974 0.0003011 0.1163593 0.4720788 -0.0012222 0.0010983 -0.0008209 0.1071241 -0.6327063 0.0082729 -0.0014069 0.4997276 0.2475803 0.0033922 -0.0034434 -0.0002557 0.0593894 -1.934556 -1.8024131 -0.0083109 -0.448357 -0.1475957 -0.0027189 -0.0080623 -0.0067607 0.1243249 1.4920798 1.2879047 0.0044477 -0.0083331 0.0019011 0.000293 0.0028069 0.0036059 0.1051568 0.2111713 -0.0587072 0.0002465 -0.0872168 0.1663347 -0.0001609 -0.0005162 -0.0007342 0.1607918 0.1149213 -0.0336519 0.0000244 -0.0051329 0.2625796 -0.0004233 0.0052462 0.002952 0.1608186 0.3578975 0.0832447 0.000762 0.0493462 0.1555803 0.0001584 -0.0040947 -0.0026283 0.1380915 0.1890545 -0.0297148 0.0004209 -0.105056 0.0368818 -0.0003299 -0.0037126 -0.0025835 0.1047385 0.0603575 -0.0435161 -0.0002354 -0.043545 0.1087805 -0.0001582 0.0001232 0.0000852 0.1314532 0.0156004 -0.0085167 -0.0004107 0.0668288 0.2103354 0.0000536 0.0003008 0.0001201 0.104757 0.2597732 0.1039587 0.0002978 0.1378397 0.2536919 0.0003521 0.0010034 0.0006054 0.1381133 1.8444249 1.1393499 0.0056207 1.1394487 0.5761797 0.002741 0.0025239 0.0008162 -0.1988256 282.3966319|85.3750401|187.3593535|0.6212393|-0.0806481|43.4177952 0.000114027 -0.000214425 0.000001121 -0.000162239 0.000207193 -0.000002755 0.000102269 -0.000170665 0.000004437 0.000099078 -0.000172764 0.000008847 -0.000101573 0.000242636 -0.000014101 0.000131725 -0.000204006 0.000002501 0.000001903 0.000064178 0.000005847 -0.000010243 0.000008870 -0.000000992 0.000058098 0.000087530 -0.000001500 0.000003614 -0.000006263 -0.000007641 -0.000104109 -0.000008448 -0.000000929 -0.000002249 0.000013431 0.000001126 -0.000057322 0.000029392 -0.000001521 0.000046334 -0.000008198 0.000001879 -0.000015490 -0.000044533 0.000006355 -0.000018305 0.000031681 -0.000004015 -0.000021747 -0.000006682 0.000001952 -0.000004005 0.000006492 0.000003646 0.000016301 0.000015677 0.000000804 -0.000018822 0.000031420 -0.000000354 -0.000057246 0.000097484 -0.000004705 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:1.5947,1.6621,-.0028;.9345,.4348,-.0017;-.4904,.4762,-.0068;-2.4883,-.6983,-.0104;-3.1452,-1.9635,-.0093;-4.5386,-1.9435,-.0141;-5.3381,-.8305,-.02;-4.6805,.4407,-.0212;-3.2756,.5159,-.0165;-2.5822,1.748,-.0175;-1.1685,1.7546,-.0126;-.4195,2.9456,-.0133;1.011,2.902,-.0082;1.4502,-.5236,.0026;-2.5586,-2.8802,-.005;-6.4242,-.8916,-.0234;-5.2801,1.3487,-.0258;-3.1338,2.6863,-.0221;-.9213,3.9111,-.0177;1.5926,3.8213,-.0086;-1.1439,-.6987,-.0058; Gaussian 16 31-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:1.5947,1.6621,-.0028;.9345,.4348,-.0017;-.4904,.4762,-.0068;-2.4883,-.6983,-.0104;-3.1452,-1.9635,-.0093;-4.5386,-1.9435,-.0141;-5.3381,-.8305,-.02;-4.6805,.4407,-.0212;-3.2756,.5159,-.0165;-2.5822,1.748,-.0175;-1.1685,1.7546,-.0126;-.4195,2.9456,-.0133;1.011,2.902,-.0082;1.4502,-.5236,.0026;-2.5586,-2.8802,-.005;-6.4242,-.8916,-.0234;-5.2801,1.3487,-.0258;-3.1338,2.6863,-.0221;-.9213,3.9111,-.0177;1.5926,3.8213,-.0086;-1.1439,-.6987,-.0058; chk=acridine-H2.b6.q2.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-H2.b6.q2.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.b6.q2.m3.chk" Charge = 2 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 44 743.9633789233 21 21 21 1.00e+00 60 F 0.000000 1.393636 0.000000 2.398809 1.425554 0.000000 4.716211 3.605499 2.317523 0.000000 5.967538 4.732390 3.605499 1.425554 0.000000 7.114649 5.967538 4.716211 2.398809 1.393636 0.000000 7.367305 6.398978 5.020701 2.852880 2.468393 1.370382 0.000000 6.392974 5.615028 4.190222 2.470450 2.852669 2.388410 1.431222 0.000000 5.003350 4.210877 2.785426 1.447090 2.482840 2.764738 2.463086 1.406939 0.000000 4.177837 3.753952 2.448098 2.448097 3.753951 4.177836 3.774030 2.472170 1.413777 0.000000 2.764739 2.482841 1.447090 2.785425 4.210875 5.003349 4.905954 3.749735 2.444215 1.413777 0.000000 2.388411 2.852670 2.470449 4.190220 5.615026 6.392973 6.200911 4.942704 3.749734 2.472170 1.406938 0.000000 1.370382 2.468393 2.852880 5.020700 6.398977 7.367305 7.364979 6.200913 4.905954 3.774031 2.463087 1.431223 0.000000 2.190500 1.088334 2.183065 3.942418 4.815694 6.154888 6.795295 6.206122 4.838789 4.628291 3.471001 3.941004 3.453636 0.000000 6.154886 4.815692 3.942417 2.183065 1.088334 2.190501 3.453636 3.941003 3.471000 4.628289 4.838787 6.206120 6.795293 4.650172 0.000000 8.415746 7.477328 6.089393 3.940665 3.449846 2.159148 1.087823 2.194452 3.448914 4.661348 5.884305 7.126038 8.347105 7.883061 4.347211 0.000000 6.881995 6.281508 4.868539 3.461886 3.940700 3.374654 2.179953 1.088124 2.170690 2.727285 4.131645 5.116213 6.480084 6.985962 5.029030 2.515522 0.000000 4.838189 4.649819 3.445602 3.445602 4.649820 4.838189 4.150474 2.726668 2.175017 1.088420 2.175015 2.726665 4.150472 5.596175 5.596175 4.860845 2.528979 0.000000 3.374655 3.940701 3.461886 4.868539 6.281508 6.881995 6.480084 5.116215 4.131647 2.727286 2.170691 1.088124 2.179953 5.029030 6.985961 7.304022 5.056266 2.528977 0.000000 2.159148 3.449846 3.940665 6.089392 7.477327 8.415746 8.347105 7.126039 5.884305 4.661349 3.448914 2.194453 1.087823 4.347210 7.883059 9.299526 7.304021 4.860843 2.515522 0.000000 3.615739 2.367421 1.344389 1.344389 2.367421 3.615739 4.196276 3.715607 2.453405 2.838145 2.453405 3.715606 4.196275 2.600059 2.600058 5.283833 4.615223 3.926565 4.615223 5.283832 0.000000 C13H7N(2+,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:3.5573,-.7589,0;2.3662,-1.4824,0;1.1588,-.7245,0;-1.1588,-.7245,0;-2.3662,-1.4824,0;-3.5573,-.7589,.0001;-3.6825,.6058,0;-2.4714,1.3684,-.0001;-1.2221,.7212,0;0,1.432,0;1.2221,.7212,0;2.4714,1.3684,0;3.6825,.6058,0;2.3251,-2.5699,-.0001;-2.3251,-2.5699,-.0003;-4.6498,1.1035,.0002;-2.5281,2.455,-.0001;0,2.5204,-.0001;2.5281,2.455,0;4.6498,1.1035,.0001;0,-1.4062,0; 2.1794352 0.4833614 0.3956197 16 -553.621392591 2.0168 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 0.41745 0.01970 0.05133 0.05133 0.01970 0.41745 0.01932 0.04542 -0.00422 0.00213 -0.00422 0.04542 0.01932 0.01040 0.01040 0.01167 0.00360 0.00023 0.00360 0.01167 0.02868 234.64667 11.07287 28.85090 28.85030 11.07420 234.64562 10.86134 25.53120 -2.37223 1.19913 -2.37156 25.53005 10.86154 23.24452 23.24315 26.07238 8.05285 0.50332 8.05399 26.07269 4.63329 83.72777 3.95107 10.29472 10.29450 3.95155 83.72739 3.87559 9.11017 -0.84647 0.42788 -0.84623 9.10976 3.87567 8.29422 8.29373 9.30327 2.87346 0.17960 2.87387 9.30338 1.65327 78.26971 3.69351 9.62362 9.62342 3.69396 78.26936 3.62295 8.51629 -0.79129 0.39999 -0.79107 8.51591 3.62302 7.75354 7.75308 8.69681 2.68614 0.16789 2.68652 8.69691 1.54550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.590475 0.083488 0.038303 0.038305 0.083461 0.590475 -0.000987 0.031036 0.018072 0.020558 0.018067 0.031060 -0.000981 0.003589 0.003586 -0.006753 -0.002176 0.003798 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-4.663 -0.162 4.825 13 C 13 -2.0E-4 1.0E-4 1.0 0.7619 -0.6477 2.0E-4 0.6477 0.7619 0.0 -0.0129 -0.0113 0.0241 -6.869 -6.01 12.879 -2.451 -2.145 4.596 -2.291 -2.005 4.296 14 H 1 0.0013 0.0012 1.0 0.7619 0.6477 -0.0017 -0.6477 0.7619 -0.0 -0.0129 -0.0113 0.0241 -6.869 -6.011 12.88 -2.451 -2.145 4.596 -2.291 -2.005 4.296 15 H 1 -0.0147 -0.006 0.9999 0.9231 0.3842 0.0159 -0.3843 0.9232 -1.0E-4 -0.0124 -0.0122 0.0246 -6.635 -6.503 13.139 -2.368 -2.321 4.688 -2.213 -2.169 4.383 16 H 1 -3.0E-4 2.0E-4 1.0 0.9987 -0.0519 3.0E-4 0.0519 0.9987 -2.0E-4 -0.0061 -0.0022 0.0083 -3.245 -1.176 4.421 -1.158 -0.42 1.577 -1.082 -0.392 1.475 17 H 1 1.0E-4 -0.0 1.0 -0.0 1.0 0.0 1.0 0.0 -1.0E-4 -0.0026 -0.0012 0.0038 -1.364 -0.662 2.026 -0.487 -0.236 0.723 -0.455 -0.221 0.676 18 H 1 -1.0E-4 0.0 1.0 0.9987 0.0519 1.0E-4 -0.0519 0.9987 -0.0 -0.0061 -0.0022 0.0083 -3.245 -1.175 4.419 -1.158 -0.419 1.577 -1.082 -0.392 1.474 19 H 1 0.002 -8.0E-4 1.0 0.9232 -0.3843 -0.0022 0.3843 0.9232 -0.0 -0.0124 -0.0122 0.0246 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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)|(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-CIBELES2-176 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.b6.q2.m3 2 3 Version=EM64L-G16RevB.01 State=3-A HF=-553.6213926 S2=2.016836 S2-1=0. S2A=2.000148 RMSD=6.395e-09 Dipole=-0.6351477,1.0804508,-0.0052905 Quadrupole=24.6228623,4.9970163,-29.6198786,17.6305271,0.139439,-0.0331219 PG=C01 [X(C13H7N1)] 0 1.5946943154 1.6621314044 -0.0027751294 0 0.9344996973 0.4347910922 -0.0017407106 0 -0.4904440548 0.4761867298 -0.0067689452 0 -2.488315726 -0.698295617 -0.0104409133 0 -3.1451604935 -1.9635060354 -0.0092965393 0 -4.5386443586 -1.9434555572 -0.0140915396 0 -5.3381172137 -0.8304614289 -0.0199645091 0 -4.6804910595 0.4407274999 -0.0212419069 0 -3.2755697493 0.5158964231 -0.0165103308 0 -2.5822345247 1.7479888513 -0.0174957752 0 -1.1684810656 1.7545847698 -0.0126132145 0 -0.419525221 2.9456094592 -0.0132877342 0 1.0110234922 2.9019889133 -0.0081738918 0 1.4502078104 -0.523591786 0.0025935351 0 -2.5585741432 -2.8802227773 -0.0050226558 0 -6.4242167197 -0.8915768555 -0.0233930316 0 -5.2801213506 1.3487117742 -0.0258303408 0 -3.1338161179 2.6862821245 -0.0220954627 0 -0.9212570001 3.9111450336 -0.0176826772 0 1.5926428047 3.8212700665 -0.0086422523 0 -1.1439349716 -0.6986875143 -0.0057729746