Gaussian 16 GINC-CIBELES2-252 ZGHIDA acridine-H2.a8.q3.m4 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 43 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 3 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;-5.1834,-2.935,-.0105;-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.a8.q3.m4.gjf-178368/Gau-9592.inp" -scrdir="/temporal/zghida/acridine-H2.a8.q3.m4.gjf-178368/" chk=acridine-H2.a8.q3.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.a8.q3.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 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 7 15 8 16 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 1.4258 1.1 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 2 13 1 2 2 11 5 5 9 4 5 5 7 6 6 8 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 6 6 6 7 7 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 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 120.4466 120.9594 118.5939 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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 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 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 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 13 13 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 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 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 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 179.9569 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 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 179.9091 -179.9844 -0.0766 -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 441 245 737.4894988845 21 1.00e+00 60 F Berny optimization. local minimum Step number 54 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00498 0.01006 0.01340 0.01644 0.01707 0.01766 0.01832 0.01870 0.01900 0.01974 0.02005 0.02096 0.02184 0.02244 0.02271 0.02597 0.02789 0.09449 0.11679 0.15305 0.15828 0.15906 0.15996 0.16000 0.16060 0.16857 0.18626 0.19092 0.21752 0.22539 0.23423 0.23645 0.24763 0.25005 0.31488 0.33457 0.33604 0.33629 0.33667 0.33687 0.33716 0.33770 0.35582 0.36148 0.37245 0.38814 0.39402 0.40021 0.40765 0.41180 0.44310 0.45214 0.48833 0.50321 0.51388 0.55474 -1.40779648e-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 2.63954 2.63527 2.06337 2.73107 2.72191 2.53791 2.73124 2.72196 2.53778 2.63951 2.63522 2.06339 2.75899 2.06181 2.68355 2.06241 2.68735 2.68719 2.06198 2.68373 2.75879 2.06242 2.06181 2.01973 2.12869 2.13477 2.21314 2.03218 2.08273 2.16828 2.03213 2.08275 2.16830 2.21314 2.01971 2.12873 2.13475 2.11316 2.10261 2.06741 2.12594 2.05705 2.10019 2.06229 2.05613 2.16477 2.06778 2.10766 2.10774 2.05618 2.06222 2.16478 2.12598 2.10009 2.05711 2.11312 2.10258 2.06748 2.04969 0.00030 -3.14154 -0.00084 3.14107 3.14101 -0.00026 0.00014 -3.14115 3.14159 -0.00005 -0.00031 3.14124 3.14142 0.00015 -0.00007 3.14142 0.00006 3.14104 -3.14143 -0.00045 -3.14124 0.00025 0.00014 3.14157 -0.00019 3.14122 3.14156 -0.00021 0.00020 -3.14092 -3.14122 0.00084 -0.00013 -3.14106 3.14099 0.00005 0.00026 -3.14152 3.14119 -0.00058 0.00009 -3.14146 -3.14132 0.00032 -0.00049 3.14127 3.14106 -0.00037 0.00097 -3.14093 -3.14078 0.00050 -0.00005 -0.00004 0.00000 0.00002 -0.00008 -0.00003 -0.00001 -0.00009 -0.00002 -0.00006 -0.00002 -0.00000 -0.00004 0.00002 0.00000 -0.00000 0.00003 0.00006 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00007 0.00002 0.00002 0.00001 0.00009 0.00006 0.00003 0.00013 -0.00001 -0.00011 0.00003 0.00002 0.00005 0.00002 -0.00010 -0.00001 0.00004 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00007 0.00010 -0.00017 -0.00008 0.00003 0.00003 -0.00006 0.00001 0.00004 -0.00006 -0.00005 0.00005 0.00012 -0.00017 0.00001 -0.00001 0.00000 -0.00004 -0.00009 0.00013 0.00002 -0.00006 0.00004 0.00010 -0.00006 -0.00005 -0.00004 0.00001 0.00004 -0.00003 0.00010 -0.00007 0.00001 -0.00002 0.00002 0.00012 -0.00012 0.00007 0.00028 0.00011 0.00009 -0.00008 0.00001 -0.00021 -0.00022 -0.00005 0.00001 0.00018 0.00026 0.00002 0.00021 0.00028 -0.00005 0.00016 -0.00013 0.00009 -0.00015 -0.00007 -0.00015 -0.00030 -0.00004 0.00004 0.00011 0.00019 0.00018 -0.00002 0.00010 -0.00010 -0.00012 -0.00036 0.00008 -0.00016 -0.00005 -0.00006 0.00018 0.00018 0.00000 -0.00018 0.00001 -0.00017 0.00021 0.00007 0.00039 0.00025 -0.00034 -0.00017 -0.00020 -0.00003 -0.00005 -0.00003 -0.00000 0.00004 -0.00024 -0.00013 -0.00003 -0.00029 -0.00005 -0.00002 -0.00003 -0.00001 -0.00010 0.00004 0.00007 0.00000 0.00004 0.00013 -0.00003 -0.00003 -0.00000 -0.00001 0.00003 -0.00012 -0.00007 0.00020 0.00010 -0.00004 -0.00003 0.00006 0.00003 -0.00007 0.00005 0.00005 -0.00009 -0.00012 0.00021 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00005 0.00005 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00005 0.00004 -0.00008 -0.00001 0.00019 0.00003 -0.00000 -0.00011 0.00016 0.00006 -0.00019 -0.00020 0.00010 -0.00001 0.00012 0.00001 -0.00009 -0.00011 0.00003 -0.00003 -0.00005 0.00004 0.00002 0.00011 0.00006 -0.00001 0.00008 0.00024 -0.00018 0.00003 -0.00034 -0.00013 0.00017 0.00005 -0.00004 -0.00016 -0.00005 -0.00014 0.00008 -0.00002 -0.00009 0.00006 0.00001 0.00016 -0.00001 0.00010 -0.00017 -0.00005 0.00018 0.00006 0.00006 -0.00006 -0.00018 -0.00008 -0.00007 0.00004 -0.00012 -0.00001 0.00001 0.00005 -0.00015 -0.00007 0.00000 -0.00017 -0.00006 -0.00013 0.00000 0.00000 -0.00006 0.00005 -0.00003 -0.00001 0.00009 0.00015 -0.00004 -0.00008 -0.00001 -0.00002 0.00005 -0.00005 0.00002 0.00003 0.00002 -0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00000 -0.00004 -0.00000 0.00004 0.00004 0.00001 -0.00005 -0.00003 -0.00007 0.00011 -0.00000 -0.00006 0.00006 0.00005 -0.00001 -0.00004 -0.00009 0.00004 0.00005 -0.00005 0.00014 -0.00008 0.00005 0.00001 -0.00007 0.00011 0.00007 0.00009 0.00027 0.00000 0.00025 -0.00002 -0.00018 -0.00042 -0.00012 -0.00006 0.00014 0.00019 0.00017 -0.00009 0.00024 0.00025 -0.00010 0.00021 -0.00011 0.00020 -0.00009 -0.00008 -0.00007 -0.00006 -0.00022 0.00008 -0.00023 0.00007 0.00035 0.00003 0.00006 -0.00026 -0.00017 -0.00050 0.00016 -0.00017 -0.00014 0.00001 0.00019 0.00034 -0.00001 -0.00007 -0.00016 -0.00022 0.00039 0.00013 0.00045 0.00019 -0.00052 -0.00025 -0.00027 0.00000 2.63942 2.63525 2.06339 2.73112 2.72176 2.53785 2.73124 2.72180 2.53772 2.63938 2.63523 2.06339 2.75893 2.06186 2.68352 2.06240 2.68744 2.68733 2.06194 2.68365 2.75878 2.06240 2.06186 2.01967 2.12871 2.13480 2.21316 2.03217 2.08273 2.16828 2.03217 2.08272 2.16829 2.21314 2.01967 2.12872 2.13479 2.11320 2.10262 2.06737 2.12591 2.05698 2.10029 2.06228 2.05607 2.16483 2.06784 2.10765 2.10770 2.05609 2.06226 2.16483 2.12593 2.10023 2.05703 2.11318 2.10260 2.06741 2.04979 0.00037 -3.14145 -0.00056 3.14108 3.14126 -0.00029 -0.00004 -3.14157 3.14147 -0.00010 -0.00018 3.14143 3.14159 0.00006 0.00017 -3.14152 -0.00004 3.14124 -3.14154 -0.00025 -3.14133 0.00017 0.00007 3.14151 -0.00042 3.14130 3.14133 -0.00015 0.00055 -3.14089 -3.14116 0.00058 -0.00030 -3.14156 3.14114 -0.00012 0.00012 -3.14151 3.14138 -0.00025 0.00008 -3.14153 -3.14148 0.00010 -0.00010 3.14140 3.14151 -0.00018 0.00046 -3.14118 -3.14104 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.001468 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.918330e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3968 1.3945 1.0919 1.4452 1.4404 1.343 1.4453 1.4404 1.3429 1.3968 1.3945 1.0919 1.46 1.0911 1.4201 1.0914 1.4221 1.422 1.0912 1.4202 1.4599 1.0914 1.0911 -DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 2 13 1 2 2 11 5 5 9 4 5 5 7 6 6 8 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 6 6 6 7 7 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 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 115.7219 121.9647 122.3134 126.8035 116.4351 119.3316 124.2333 116.4322 119.3331 124.2347 126.8038 115.7206 121.9671 122.3123 121.0753 120.4706 118.4542 121.8077 117.8605 120.3318 118.1604 117.8077 124.0319 118.4753 120.7598 120.7649 117.8107 118.1567 124.0326 121.8099 120.3264 117.8637 121.0729 120.4692 118.4578 117.4384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 5 5 21 21 5 9 4 4 5 5 15 15 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 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 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 13 13 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 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 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 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 0.0174 -179.9971 -0.0479 179.9703 179.9667 -0.0151 0.0082 -179.9749 179.9998 -0.0026 -0.018 179.9795 179.99 0.0083 -0.0042 -180.0098 0.0036 179.9681 -179.9905 -0.026 -179.9797 0.0143 0.0079 179.9989 -0.011 179.9788 179.998 -0.0122 0.0116 -179.9617 -179.9785 0.0483 -0.0074 -179.9695 179.9652 0.0031 0.0147 -179.9957 179.9769 -0.0335 0.0052 -179.9922 -179.9845 0.0181 -0.0278 179.9814 179.9696 -0.0212 0.0558 -179.9621 -179.9532 -DE/DX = 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1.95818 1.96710 1.99185 2.01010 2.02258 2.03152 2.03485 2.03837 2.05955 2.07576 2.10106 2.11475 2.12937 2.14537 2.15732 2.19554 2.19884 2.21483 2.22275 2.23901 2.26065 2.31557 2.39983 2.41407 2.47708 2.52233 2.55575 2.62083 2.64585 2.66963 2.74703 2.76465 2.78476 2.80502 2.87968 2.90347 3.06029 3.22377 3.23230 3.54465 3.55108 3.59067 3.60073 3.60862 3.65492 3.72927 3.80875 3.85514 3.89969 3.98397 4.00726 4.19947 4.34388 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0E-4 -8.0E-4 1.0 -0.6914 0.7224 4.0E-4 0.7224 0.6914 7.0E-4 -0.1087 0.0036 0.105 -14.583 0.488 14.096 -5.204 0.174 5.03 -4.864 0.163 4.702 1 C 13 0.9979 -0.0654 3.0E-4 -3.0E-4 1.0E-4 1.0 0.0654 0.9979 -1.0E-4 -0.6739 -0.2364 0.9103 -90.428 -31.726 122.154 -32.267 -11.321 43.588 -30.164 -10.583 40.746 2 C 13 0.5485 0.8361 5.0E-4 0.8361 -0.5485 -4.0E-4 0.0 -6.0E-4 1.0 -0.1516 -0.0021 0.1538 -20.347 -0.287 20.634 -7.26 -0.102 7.363 -6.787 -0.096 6.883 3 C 13 -0.5485 0.8361 -5.0E-4 0.8361 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2.399 2.97 10 C 13 0.0 6.0E-4 1.0 0.9999 -0.0168 -0.0 0.0168 0.9999 -6.0E-4 -0.0698 -0.0011 0.0709 -9.373 -0.143 9.515 -3.344 -0.051 3.395 -3.126 -0.048 3.174 11 C 13 0.9915 -0.1299 5.0E-4 0.1299 0.9915 -4.0E-4 -4.0E-4 5.0E-4 1.0 -0.1467 -0.1274 0.2741 -19.685 -17.099 36.785 -7.024 -6.102 13.126 -6.566 -5.704 12.27 12 C 13 0.9778 -0.2095 7.0E-4 -0.0018 -0.0051 1.0 0.2095 0.9778 0.0054 -0.0629 0.0268 0.0361 -8.438 3.597 4.841 -3.011 1.283 1.728 -2.815 1.2 1.615 13 C 13 -4.0E-4 0.0013 1.0 -0.0467 0.9989 -0.0014 0.9989 0.0467 3.0E-4 -0.0165 -0.014 0.0304 -8.8 -7.444 16.244 -3.14 -2.656 5.796 -2.936 -2.483 5.419 14 H 1 2.0E-4 -9.0E-4 1.0 0.0466 0.9989 9.0E-4 0.9989 -0.0466 -3.0E-4 -0.0165 -0.014 0.0304 -8.799 -7.447 16.246 -3.14 -2.657 5.797 -2.935 -2.484 5.419 15 H 1 5.0E-4 0.0018 1.0 0.334 0.9426 -0.0018 0.9426 -0.334 1.0E-4 -0.0097 -0.009 0.0187 -5.161 -4.803 9.964 -1.842 -1.714 3.555 -1.722 -1.602 3.324 16 H 1 0.9977 0.0673 -5.0E-4 5.0E-4 -5.0E-4 1.0 -0.0673 0.9977 6.0E-4 -0.0196 -0.0065 0.0261 -10.432 -3.487 13.92 -3.723 -1.244 4.967 -3.48 -1.163 4.643 17 H 1 -0.0 5.0E-4 1.0 2.0E-4 1.0 -5.0E-4 1.0 -2.0E-4 0.0 -0.0065 -0.0024 0.0089 -3.463 -1.261 4.724 -1.236 -0.45 1.686 -1.155 -0.421 1.576 18 H 1 0.9977 -0.0672 5.0E-4 -5.0E-4 5.0E-4 1.0 0.0672 0.9977 -4.0E-4 -0.0196 -0.0065 0.0261 -10.437 -3.489 13.926 -3.724 -1.245 4.969 -3.481 -1.164 4.645 19 H 1 3.0E-4 -0.0031 1.0 -0.3339 0.9426 0.003 0.9426 0.3339 8.0E-4 -0.0097 -0.009 0.0187 -5.162 -4.812 9.974 -1.842 -1.717 3.559 -1.722 -1.605 3.327 20 H 1 -0.0005 4.4840 0.0020 4.4840 76.6589 -38.2322 -71.5800 -0.0015 0.0012 -0.0000 87.7100 -27.1811 -60.5289 -0.0015 0.0012 -0.0000 -0.0098 44.5308 0.0007 -0.0003 0.7897 0.0771 -0.0002 -0.3315 0.0030 0.0199 -333.2458 -468.7843 -67.7083 -0.0190 0.0728 -0.0079 -0.0067 0.0010 0.0024 -271.6226 -488.2744 -111.9313 0.0170 -0.0110 -0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 4-A -552.8289892 3.833574 0. 3.752003 7.106E-9 3.43E-5 43.2713478,1.7299746,-45.0013224,37.3184167,0.1812603,0.0314124 C01 [X(C13H7N1)] -0.8942153 1.5206892 -0.0038078 -0.000040051 -0.000007463 0.000004708 0.000050709 0.000050605 -0.000010310 -0.000083236 0.000029609 0.000021687 -0.000025582 0.000066289 -0.000010212 -0.000054455 0.000000601 -0.000001046 0.000034288 0.000020500 -0.000001856 0.000056393 0.000016635 -0.000029316 -0.000015940 -0.000023471 0.000030033 0.000020522 -0.000100111 0.000028776 -0.000042533 0.000014381 -0.000038497 0.000133713 -0.000033614 -0.000001757 -0.000029603 -0.000009185 0.000028839 -0.000001858 -0.000057952 -0.000025973 0.000002760 -0.000004146 0.000004278 0.000006888 -0.000002073 0.000002452 -0.000016283 0.000004636 0.000009449 -0.000006501 -0.000010544 -0.000015058 0.000009800 -0.000010647 0.000009941 0.000016636 0.000000521 -0.000002973 0.000001121 0.000015978 -0.000001338 -0.000016790 0.000039450 -0.000001827 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:1.7375,1.671,-.0037;.9216,.5373,-.0047;-.5233,.5105,-.0086;-2.5022,-.6529,-.012;-3.2284,-1.9025,-.0116;-4.6158,-2.064,-.0146;-5.3622,-.8861,-.0187;-4.7093,.4198,-.0193;-3.2952,.5496,-.0161;-2.6103,1.7959,-.0159;-1.1884,1.7881,-.012;-.3871,2.9607,-.0113;1.0713,2.8961,-.0065;2.827,1.5991,-.0007;-5.0829,-3.051,-.0141;-6.4527,-.9221,-.0217;-5.3442,1.3075,-.0219;-3.1634,2.7365,-.0189;-.854,3.9472,-.0141;1.6331,3.8314,-.0055;-1.1594,-.6724,-.0085; Gaussian 16 GINC-CIBELES2-252 ZGHIDA acridine-H2.a8.q3.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:1.7375,1.671,-.0037;.9216,.5373,-.0047;-.5233,.5105,-.0086;-2.5022,-.6529,-.012;-3.2284,-1.9025,-.0116;-4.6158,-2.064,-.0146;-5.3622,-.8861,-.0187;-4.7093,.4198,-.0193;-3.2952,.5496,-.0161;-2.6103,1.7959,-.0159;-1.1884,1.7881,-.012;-.3871,2.9607,-.0113;1.0713,2.8961,-.0065;2.827,1.5991,-.0007;-5.0829,-3.051,-.0141;-6.4527,-.9221,-.0217;-5.3442,1.3075,-.0219;-3.1634,2.7365,-.0189;-.854,3.9472,-.0141;1.6331,3.8314,-.0055;-1.1594,-.6724,-.0085; acridine-H2.a8.q3.m4 Redundant internal coordinates found in file. (old form). Charge = 3 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 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3968 1.3945 1.0919 1.4452 1.4404 1.343 1.4453 1.4404 1.3429 1.3968 1.3945 1.0919 1.46 1.0911 1.4201 1.0914 1.4221 1.422 1.0912 1.4202 1.4599 1.0914 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 6 6 8 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 6 6 6 7 7 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 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 115.7219 121.9647 122.3134 126.8035 116.4351 119.3316 124.2333 116.4322 119.3331 124.2347 126.8038 115.7206 121.9671 122.3123 121.0753 120.4706 118.4542 121.8077 117.8605 120.3318 118.1604 117.8077 124.0319 118.4753 120.7598 120.7649 117.8107 118.1567 124.0326 121.8099 120.3264 117.8637 121.0729 120.4692 118.4578 117.4384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 5 5 21 21 5 9 4 4 5 5 15 15 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 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 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 13 13 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 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 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 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 0.0174 -179.9971 -0.0479 179.9703 179.9667 -0.0151 0.0082 -179.9749 179.9998 -0.0026 -0.018 179.9795 179.99 0.0083 -0.0042 179.9902 0.0036 179.9681 -179.9905 -0.026 -179.9797 0.0143 0.0079 179.9989 -0.011 179.9788 179.998 -0.0122 0.0116 -179.9617 -179.9785 0.0483 -0.0074 -179.9695 179.9652 0.0031 0.0147 -179.9957 179.9769 -0.0335 0.0052 -179.9922 -179.9845 0.0181 -0.0278 179.9814 179.9696 -0.0212 0.0558 -179.9621 -179.9532 0.0289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00438 0.00934 0.00979 0.01087 0.01158 0.01285 0.01594 0.02000 0.02393 0.02458 0.02768 0.02796 0.02892 0.02912 0.02934 0.03093 0.03308 0.08786 0.10440 0.11097 0.11330 0.12061 0.12446 0.12669 0.14926 0.15228 0.15868 0.16003 0.18017 0.18280 0.18565 0.18949 0.20417 0.21401 0.22484 0.24286 0.26488 0.27859 0.32331 0.33291 0.33806 0.34956 0.35331 0.35408 0.35482 0.35485 0.35521 0.35611 0.36109 0.36474 0.38618 0.39077 0.44003 0.45919 0.46471 0.51756 Angle between quadratic step and forces= 70.57 degrees. 1 2 0.00045964 0.00000017 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.63954 2.63527 2.06337 2.73107 2.72191 2.53791 2.73124 2.72196 2.53778 2.63951 2.63522 2.06339 2.75899 2.06181 2.68355 2.06241 2.68735 2.68719 2.06198 2.68373 2.75879 2.06242 2.06181 2.01973 2.12869 2.13477 2.21314 2.03218 2.08273 2.16828 2.03213 2.08275 2.16830 2.21314 2.01971 2.12873 2.13475 2.11316 2.10261 2.06741 2.12594 2.05705 2.10019 2.06229 2.05613 2.16477 2.06778 2.10766 2.10774 2.05618 2.06222 2.16478 2.12598 2.10009 2.05711 2.11312 2.10258 2.06748 2.04969 0.00030 -3.14154 -0.00084 3.14107 3.14101 -0.00026 0.00014 -3.14115 3.14159 -0.00005 -0.00031 3.14124 3.14142 0.00015 -0.00007 3.14142 0.00006 3.14104 -3.14143 -0.00045 -3.14124 0.00025 0.00014 3.14157 -0.00019 3.14122 3.14156 -0.00021 0.00020 -3.14092 -3.14122 0.00084 -0.00013 -3.14106 3.14099 0.00005 0.00026 -3.14152 3.14119 -0.00058 0.00009 -3.14146 -3.14132 0.00032 -0.00049 3.14127 3.14106 -0.00037 0.00097 -3.14093 -3.14078 0.00050 -0.00005 -0.00004 0.00000 0.00002 -0.00008 -0.00003 -0.00001 -0.00009 -0.00002 -0.00006 -0.00002 -0.00000 -0.00004 0.00002 0.00000 -0.00000 0.00003 0.00006 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00008 0.00001 0.00014 -0.00024 -0.00013 -0.00004 -0.00030 0.00000 -0.00010 -0.00003 -0.00000 -0.00018 0.00004 0.00009 -0.00001 0.00005 0.00022 -0.00004 -0.00009 0.00002 -0.00002 0.00004 -0.00005 0.00000 0.00005 0.00001 -0.00002 -0.00000 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00007 0.00002 0.00002 -0.00004 -0.00003 -0.00005 0.00008 0.00001 -0.00004 0.00003 0.00003 0.00003 -0.00006 -0.00009 0.00007 0.00002 -0.00007 0.00018 -0.00011 0.00006 0.00004 -0.00011 0.00008 -0.00030 -0.00005 0.00083 0.00051 0.00058 0.00026 -0.00015 -0.00044 0.00000 0.00005 0.00032 0.00036 0.00017 -0.00015 0.00008 0.00018 -0.00006 0.00056 -0.00017 0.00045 -0.00035 -0.00025 -0.00014 0.00002 0.00020 0.00038 0.00004 0.00022 -0.00021 -0.00068 -0.00038 -0.00085 0.00013 -0.00053 0.00061 -0.00005 -0.00026 -0.00007 0.00040 0.00059 -0.00009 -0.00014 -0.00028 -0.00032 0.00048 0.00032 0.00053 0.00037 -0.00097 -0.00066 -0.00081 -0.00050 -0.00013 -0.00008 0.00001 0.00014 -0.00024 -0.00013 -0.00004 -0.00030 0.00000 -0.00010 -0.00003 -0.00000 -0.00018 0.00004 0.00009 -0.00001 0.00005 0.00022 -0.00004 -0.00009 0.00002 -0.00002 0.00004 -0.00005 0.00000 0.00005 0.00001 -0.00002 -0.00000 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00007 0.00002 0.00002 -0.00004 -0.00003 -0.00005 0.00008 0.00001 -0.00004 0.00003 0.00003 0.00003 -0.00006 -0.00009 0.00007 0.00002 -0.00007 0.00018 -0.00011 0.00006 0.00004 -0.00011 0.00008 -0.00030 -0.00005 0.00083 0.00051 0.00058 0.00026 -0.00015 -0.00044 0.00000 0.00005 0.00032 0.00036 0.00017 -0.00015 0.00008 0.00018 -0.00006 0.00056 -0.00017 0.00045 -0.00035 -0.00025 -0.00014 0.00002 0.00020 0.00038 0.00004 0.00022 -0.00021 -0.00068 -0.00038 -0.00085 0.00013 -0.00053 0.00061 -0.00005 -0.00026 -0.00007 0.00040 0.00059 -0.00009 -0.00014 -0.00028 -0.00032 0.00048 0.00032 0.00053 0.00037 -0.00097 -0.00066 -0.00081 -0.00050 2.63941 2.63519 2.06339 2.73121 2.72167 2.53778 2.73121 2.72167 2.53778 2.63941 2.63519 2.06339 2.75881 2.06185 2.68364 2.06240 2.68741 2.68741 2.06194 2.68364 2.75881 2.06240 2.06185 2.01968 2.12869 2.13482 2.21315 2.03215 2.08273 2.16831 2.03215 2.08273 2.16831 2.21315 2.01968 2.12869 2.13482 2.11318 2.10263 2.06737 2.12591 2.05700 2.10027 2.06230 2.05609 2.16480 2.06781 2.10769 2.10769 2.05609 2.06230 2.16480 2.12591 2.10027 2.05700 2.11318 2.10263 2.06737 2.04977 0.00001 -3.14159 -0.00001 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 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00001 3.14159 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 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 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.002978 0.000460 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.873331e-08 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 43 734.3379408217 21 21 21 1.00e+00 60 F 0.000000 1.396785 0.000000 2.541322 1.445219 0.000000 4.834839 3.624788 2.295493 0.000000 6.118048 4.814089 3.624902 1.445312 0.000000 7.369891 6.118013 4.834914 2.541393 1.396768 0.000000 7.546199 6.443045 5.036388 2.869522 2.363516 1.394499 0.000000 6.567142 5.632181 4.186967 2.453985 2.754280 2.485554 1.459992 0.000000 5.156146 4.216844 2.772131 1.440400 2.452975 2.928285 2.516689 1.420072 0.000000 4.349671 3.749540 2.451110 2.451170 3.749680 4.349799 3.842629 2.509849 1.422086 0.000000 2.928244 2.452910 1.440372 2.772125 4.216929 5.156193 4.957057 3.777488 2.443911 1.421998 0.000000 2.485457 2.754236 2.453996 4.187050 5.632357 6.567292 6.288808 5.013724 3.777599 2.509864 1.420168 0.000000 1.394524 2.363568 2.869518 5.036398 6.443159 7.546272 7.462934 6.288714 4.957078 3.842546 2.516709 1.459889 0.000000 1.091891 2.181293 3.522803 5.785516 6.994984 8.295453 8.558050 7.628078 6.211544 5.440958 4.019868 3.490693 2.182844 0.000000 8.295496 6.994999 5.785632 3.522903 2.181307 1.091897 2.182815 3.490790 4.019917 5.441094 6.211614 7.628247 8.558156 9.175532 0.000000 8.590907 7.517339 6.099955 3.959660 3.370038 2.162897 1.091062 2.199983 3.483610 4.706475 5.920997 7.201857 8.437367 9.616121 2.531489 0.000000 7.091110 6.313051 4.886358 3.452581 3.844555 3.449266 2.193618 1.091382 2.184738 2.777196 4.183589 5.225533 6.609343 8.176507 4.366245 2.489867 0.000000 5.015383 4.639389 3.453269 3.453302 4.639480 5.015454 4.237722 2.785188 2.190927 1.091153 2.190901 2.785260 4.237690 6.097440 6.097509 4.919859 2.607399 0.000000 3.449217 3.844519 3.452563 4.886400 6.313179 7.091207 6.609390 5.225478 4.183645 2.777159 2.184770 1.091386 2.193564 4.366211 8.176618 7.419866 5.208661 2.607421 0.000000 2.162906 3.370078 3.959659 6.099984 7.517467 8.591004 8.437405 7.201804 5.921055 4.706438 3.483666 2.199932 1.091063 2.531507 9.616245 9.379565 7.419870 4.919888 2.489881 0.000000 3.726056 2.407055 1.343006 1.342935 2.407093 3.726063 4.208255 3.714124 2.460632 2.863132 2.460654 3.714216 4.208323 4.588160 4.588213 5.299180 4.629550 3.954285 4.629601 5.299250 0.000000 C13H7N(3+,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:3.6849,-.8645,.0001;2.407,-1.4283,-.0003;1.1477,-.7191,-.0004;-1.1477,-.7191,-.0003;-2.4071,-1.4283,.0003;-3.685,-.8644,.0006;-3.7315,.5293,.0003;-2.5068,1.3242,-.0002;-1.222,.7194,-.0005;.0001,1.4467,-.0003;1.222,.7193,-.0002;2.5069,1.3241,.0001;3.7315,.5293,.0009;4.5877,-1.4786,.0001;-4.5878,-1.4785,.001;-4.6897,1.0509,.0002;-2.6043,2.4112,.0002;0,2.5378,-.0005;2.6044,2.4111,0;4.6898,1.0508,.0017;0,-1.4164,-.0004; 2.3145772 0.4521107 0.3782303 1 -552.828989177 3.8336 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= 2.70D-14 1.52D-09 XBig12= 2.67D+03 3.96D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.70D-14 1.52D-09 XBig12= 3.10D+02 2.94D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 6.20D+00 8.05D-01. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 1.32D-01 8.00D-02. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 9.14D-04 5.70D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 4.81D-06 2.75D-04. 61 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 1.11D-08 1.32D-05. 33 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 3.21D-11 6.04D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 1.32D-13 5.24D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 5.01D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 477 with 66 vectors. Isotropic polarizability for W= 0.000000 163.56 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 4-A -552.8289892 3.833574 0. 3.752003 5.25E-9 3.43E-5 0.1498572 0.1605149 43.2713573,1.7299655,-45.0013227,37.3184161,0.1812606,0.0314121 C01 [X(C13H7N1)] -0.8942216 1.5206857 -0.0038077 0.4280042 -0.0537306 0.0007945 0.149974 -0.6300049 0.0010385 -0.0012447 -0.0002982 0.1061465 0.5346808 0.454818 0.0004719 -0.3315194 0.6876721 -0.0014636 0.0032314 0.0014298 0.2027645 -0.6824927 -0.4250706 -0.001849 -0.7616652 -0.2917528 -0.0012713 -0.0015444 -0.0003153 0.2207508 -0.8891785 -0.6474963 -0.0019556 -0.3112942 -0.0864734 -0.0003797 -0.0020422 -0.0012053 0.2207536 0.7038104 -0.4255026 0.0019194 0.3608563 0.5187772 0.0005338 0.0019293 -0.0009027 0.2027243 -0.3384435 0.577145 -0.0020032 0.3728499 0.1364299 0.0008209 -0.0030653 0.0007443 0.1061305 0.638208 0.0652809 0.0011975 0.5780451 0.0333404 0.0017804 0.0007321 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-0.0003285 0.0007332 -0.0000536 0.125465 0.0725972 -0.0363541 -0.0001199 0.0532466 0.3149316 -0.0001231 -0.0009276 -0.0007467 0.1339065 0.2308708 0.1206568 0.0000866 0.1484565 0.3099725 0.0002584 0.0007511 0.0007549 0.1453954 0.9948055 0.5689973 0.0021614 0.5685769 0.3612803 0.0007824 0.0009866 0.000281 -0.1334661 269.6668966|81.9649351|178.4100313|0.478349|0.0197024|42.5902086 -0.000040005 -0.000007400 0.000004712 0.000050650 0.000050536 -0.000010315 -0.000083253 0.000029572 0.000021680 -0.000025547 0.000066331 -0.000010218 -0.000054442 0.000000644 -0.000001079 0.000034210 0.000020593 -0.000001832 0.000056398 0.000016627 -0.000029318 -0.000015993 -0.000023539 0.000030033 0.000020579 -0.000100184 0.000028786 -0.000042625 0.000014343 -0.000038493 0.000133693 -0.000033714 -0.000001759 -0.000029508 -0.000009144 0.000028839 -0.000001840 -0.000057933 -0.000025975 0.000002795 -0.000004152 0.000004279 0.000006908 -0.000002053 0.000002455 -0.000016199 0.000004639 0.000009441 -0.000006470 -0.000010569 -0.000015053 0.000009805 -0.000010630 0.000009932 0.000016608 0.000000585 -0.000002970 0.000001130 0.000016003 -0.000001339 -0.000016892 0.000039444 -0.000001805 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:1.7375,1.671,-.0037;.9216,.5373,-.0047;-.5233,.5105,-.0086;-2.5022,-.6529,-.012;-3.2284,-1.9025,-.0116;-4.6158,-2.064,-.0146;-5.3622,-.8861,-.0187;-4.7093,.4198,-.0193;-3.2952,.5496,-.0161;-2.6103,1.7959,-.0159;-1.1884,1.7881,-.012;-.3871,2.9607,-.0113;1.0713,2.8961,-.0065;2.827,1.5991,-.0007;-5.0829,-3.051,-.0141;-6.4527,-.9221,-.0217;-5.3442,1.3075,-.0219;-3.1634,2.7365,-.0189;-.854,3.9472,-.0141;1.6331,3.8314,-.0055;-1.1594,-.6724,-.0085; 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:1.7375,1.671,-.0037;.9216,.5373,-.0047;-.5233,.5105,-.0086;-2.5022,-.6529,-.012;-3.2284,-1.9025,-.0116;-4.6158,-2.064,-.0146;-5.3622,-.8861,-.0187;-4.7093,.4198,-.0193;-3.2952,.5496,-.0161;-2.6103,1.7959,-.0159;-1.1884,1.7881,-.012;-.3871,2.9607,-.0113;1.0713,2.8961,-.0065;2.827,1.5991,-.0007;-5.0829,-3.051,-.0141;-6.4527,-.9221,-.0217;-5.3442,1.3075,-.0219;-3.1634,2.7365,-.0189;-.854,3.9472,-.0141;1.6331,3.8314,-.0055;-1.1594,-.6724,-.0085; chk=acridine-H2.a8.q3.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.a8.q3.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.a8.q3.m4.chk" Charge = 3 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 43 734.3379408217 21 21 21 1.00e+00 60 F 0.000000 1.396785 0.000000 2.541322 1.445219 0.000000 4.834839 3.624788 2.295493 0.000000 6.118048 4.814089 3.624902 1.445312 0.000000 7.369891 6.118013 4.834914 2.541393 1.396768 0.000000 7.546199 6.443045 5.036388 2.869522 2.363516 1.394499 0.000000 6.567142 5.632181 4.186967 2.453985 2.754280 2.485554 1.459992 0.000000 5.156146 4.216844 2.772131 1.440400 2.452975 2.928285 2.516689 1.420072 0.000000 4.349671 3.749540 2.451110 2.451170 3.749680 4.349799 3.842629 2.509849 1.422086 0.000000 2.928244 2.452910 1.440372 2.772125 4.216929 5.156193 4.957057 3.777488 2.443911 1.421998 0.000000 2.485457 2.754236 2.453996 4.187050 5.632357 6.567292 6.288808 5.013724 3.777599 2.509864 1.420168 0.000000 1.394524 2.363568 2.869518 5.036398 6.443159 7.546272 7.462934 6.288714 4.957078 3.842546 2.516709 1.459889 0.000000 1.091891 2.181293 3.522803 5.785516 6.994984 8.295453 8.558050 7.628078 6.211544 5.440958 4.019868 3.490693 2.182844 0.000000 8.295496 6.994999 5.785632 3.522903 2.181307 1.091897 2.182815 3.490790 4.019917 5.441094 6.211614 7.628247 8.558156 9.175532 0.000000 8.590907 7.517339 6.099955 3.959660 3.370038 2.162897 1.091062 2.199983 3.483610 4.706475 5.920997 7.201857 8.437367 9.616121 2.531489 0.000000 7.091110 6.313051 4.886358 3.452581 3.844555 3.449266 2.193618 1.091382 2.184738 2.777196 4.183589 5.225533 6.609343 8.176507 4.366245 2.489867 0.000000 5.015383 4.639389 3.453269 3.453302 4.639480 5.015454 4.237722 2.785188 2.190927 1.091153 2.190901 2.785260 4.237690 6.097440 6.097509 4.919859 2.607399 0.000000 3.449217 3.844519 3.452563 4.886400 6.313179 7.091207 6.609390 5.225478 4.183645 2.777159 2.184770 1.091386 2.193564 4.366211 8.176618 7.419866 5.208661 2.607421 0.000000 2.162906 3.370078 3.959659 6.099984 7.517467 8.591004 8.437405 7.201804 5.921055 4.706438 3.483666 2.199932 1.091063 2.531507 9.616245 9.379565 7.419870 4.919888 2.489881 0.000000 3.726056 2.407055 1.343006 1.342935 2.407093 3.726063 4.208255 3.714124 2.460632 2.863132 2.460654 3.714216 4.208323 4.588160 4.588213 5.299180 4.629550 3.954285 4.629601 5.299250 0.000000 C13H7N(3+,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:3.6849,-.8645,.0001;2.407,-1.4283,-.0003;1.1477,-.7191,-.0004;-1.1477,-.7191,-.0003;-2.4071,-1.4283,.0003;-3.685,-.8644,.0006;-3.7315,.5293,.0003;-2.5068,1.3242,-.0002;-1.222,.7194,-.0005;.0001,1.4467,-.0003;1.222,.7193,-.0002;2.5069,1.3241,.0001;3.7315,.5293,.0009;4.5877,-1.4786,.0001;-4.5878,-1.4785,.001;-4.6897,1.0509,.0002;-2.6043,2.4112,.0002;0,2.5378,-.0005;2.6044,2.4111,0;4.6898,1.0508,.0017;0,-1.4164,-.0004; 2.3145772 0.4521107 0.3782303 17 -552.971116531 3.8309 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 0.00712 0.44751 0.01720 0.01722 0.44750 0.00714 0.03673 0.01203 0.01448 0.00960 0.01449 0.01203 0.03674 0.01131 0.01131 0.00271 -0.00343 0.00387 -0.00343 0.00271 -0.00642 2.66988 167.69743 6.44717 6.45352 167.69279 2.67447 13.76505 4.50976 5.42766 3.59685 5.42840 4.50986 13.76761 16.85131 16.85045 4.03760 -5.10531 5.76090 -5.10785 4.03206 -0.69120 0.95268 59.83861 2.30051 2.30278 59.83696 0.95432 4.91171 1.60919 1.93673 1.28344 1.93699 1.60923 4.91262 6.01296 6.01266 1.44071 -1.82170 2.05563 -1.82261 1.43874 -0.24664 0.89058 55.93784 2.15054 2.15266 55.93630 0.89211 4.59153 1.50429 1.81047 1.19978 1.81072 1.50433 4.59238 5.62099 5.62070 1.34680 -1.70295 1.92163 -1.70380 1.34495 -0.23056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.059176 -0.721471 -0.058280 -0.058283 -0.721401 0.059104 -0.072364 -0.154701 0.000556 0.067462 0.000515 -0.154777 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-3.208 13.756 -3.764 -1.145 4.908 -3.518 -1.07 4.588 19 H 1 -0.3326 0.9431 -0.0034 -0.0019 0.003 1.0 0.9431 0.3326 8.0E-4 -0.01 -0.0094 0.0194 -5.336 -5.015 10.351 -1.904 -1.79 3.694 -1.78 -1.673 3.453 20 H 1 -0.0005 4.4036 0.0019 4.4036 77.9023 -38.1216 -71.7132 -0.0015 0.0012 -0.0000 88.5465 -27.4774 -61.0690 -0.0015 0.0012 -0.0000 -0.0100 44.1067 0.0005 -0.0003 0.7434 0.0778 -0.0002 -0.1621 0.0025 0.0203 -305.8211 -471.8071 -70.1230 -0.0193 0.0708 -0.0079 -0.0070 0.0015 0.0024 -269.7992 -487.5986 -112.1649 0.0170 -0.0116 -0.0010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.a8.q3.m4 3 4 Version=EM64L-G16RevB.01 State=4-A HF=-552.9711165 S2=3.83088 S2-1=0. S2A=3.751902 RMSD=6.678e-09 Dipole=-0.8781862,1.4934222,-0.00377 Quadrupole=43.6769056,1.7259851,-45.4028907,37.6863724,0.1828694,0.0317914 PG=C01 [X(C13H7N1)] 0 1.7375125641 1.6710105238 -0.0037133589 0 0.9216237424 0.5372850436 -0.0046632485 0 -0.523341574 0.5104803478 -0.0085804487 0 -2.5021939744 -0.6528854493 -0.0119733165 0 -3.2284239159 -1.9024924082 -0.01155098 0 -4.6158187596 -2.0640068278 -0.014645229 0 -5.3622166676 -0.8860839552 -0.0186990652 0 -4.7093118859 0.4197842524 -0.0193252456 0 -3.2951867075 0.5495698646 -0.0161054691 0 -2.6103477918 1.7958944466 -0.01592521 0 -1.188376042 1.7881302246 -0.0120227328 0 -0.3871426272 2.9606926647 -0.0112643985 0 1.0713092347 2.8961078747 -0.0065335083 0 2.8270288812 1.5991026952 -0.0007030036 0 -5.0829144432 -3.0509515985 -0.0140701383 0 -6.452680997 -0.9220739752 -0.0216513529 0 -5.3442479658 1.3074580927 -0.0219248378 0 -3.1633565148 2.7365257873 -0.0188873294 0 -0.8540331381 3.9471653222 -0.014098924 0 1.6331399071 3.8313960831 -0.0055390109 0 -1.1594049749 -0.6723504391 -0.0084711921