Gaussian 16 GINC-CIBELES2-246 ZGHIDA acridine-H2.c1.q1.m2 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 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 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-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.c1.q1.m2.gjf-175928/Gau-24927.inp" -scrdir="/temporal/zghida/acridine-H2.c1.q1.m2.gjf-175928/" chk=acridine-H2.c1.q1.m2.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.c1.q1.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 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 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 120.765 118.7868 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 D53 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 17 6 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 -179.9844 -0.0673 -0.0283 -179.9193 -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|estimate D2E/DX2 245 A 245 A 441 245 739.0016335280 21 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01691 0.01696 0.01745 0.01787 0.01833 0.01961 0.01990 0.01996 0.02015 0.02073 0.02100 0.02115 0.02145 0.02178 0.02226 0.02343 0.02346 0.05930 0.13631 0.16000 0.16001 0.16002 0.16020 0.16067 0.16322 0.19886 0.22020 0.22642 0.23402 0.23992 0.24612 0.25163 0.26396 0.33214 0.33596 0.33630 0.33640 0.33663 0.33682 0.33942 0.34034 0.37416 0.38457 0.39026 0.39884 0.40392 0.41134 0.41522 0.43152 0.44563 0.45765 0.49299 0.49849 0.50769 0.51309 0.73937 -5.48480485e-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 D53 2.63574 2.65130 2.05018 2.68018 2.04988 2.72577 2.55001 2.71852 2.77849 2.53614 2.65424 2.05113 2.62072 2.04741 2.36069 2.64456 2.64742 2.65639 2.05233 2.67412 2.63791 2.05245 2.05002 2.10325 2.08942 2.09052 2.10116 2.12261 2.05941 2.07819 2.05360 2.15139 2.11481 2.04851 2.11986 2.14378 2.03916 2.10024 1.90600 2.15241 2.22477 2.30320 2.16436 1.93422 2.07490 2.27407 2.07800 2.09643 2.10876 2.06264 2.07830 2.14225 2.10256 2.08373 2.09690 2.10291 2.09196 2.08832 2.07958 -0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00003 3.14156 -3.14158 -0.00005 3.14158 -0.00003 0.00005 -3.14155 -3.14153 -0.00000 0.00010 -3.14151 3.14151 -0.00010 -0.00018 3.14150 -3.14158 0.00010 -3.14148 -0.00007 0.00004 3.14149 -3.14154 -0.00009 -0.00009 -3.14153 -0.00001 0.00015 -3.14155 -0.00005 3.14154 -3.14153 0.00006 -0.00002 3.14158 3.14157 -0.00001 0.00001 -3.14156 -3.14159 0.00002 -0.00000 3.14159 3.14157 -0.00002 0.00001 -0.00000 -0.00001 0.00007 -0.00001 0.00009 -0.00014 0.00005 -0.00022 0.00005 -0.00003 -0.00001 0.00003 -0.00002 -0.00008 0.00005 0.00007 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00005 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00006 0.00001 0.00004 -0.00001 -0.00002 0.00005 -0.00003 -0.00004 -0.00002 0.00006 -0.00006 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00009 -0.00006 0.00019 -0.00006 0.00003 -0.00020 0.00009 -0.00060 -0.00005 -0.00020 -0.00005 -0.00006 -0.00007 -0.00034 0.00030 0.00020 0.00004 -0.00009 0.00005 -0.00003 -0.00003 -0.00005 0.00003 0.00013 -0.00016 -0.00007 0.00005 0.00002 -0.00001 -0.00008 0.00009 -0.00001 0.00011 -0.00009 -0.00002 0.00035 -0.00033 -0.00027 0.00032 -0.00006 0.00071 -0.00078 0.00037 0.00022 -0.00059 -0.00012 -0.00004 0.00016 -0.00016 0.00006 0.00011 -0.00005 -0.00012 0.00016 0.00004 -0.00017 0.00013 0.00007 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00009 -0.00008 0.00002 0.00003 0.00012 0.00006 0.00001 -0.00005 -0.00006 0.00004 0.00000 0.00005 -0.00001 0.00004 0.00005 0.00000 -0.00001 -0.00007 -0.00001 0.00003 0.00001 -0.00004 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00008 0.00002 0.00003 0.00002 0.00019 -0.00016 0.00006 -0.00023 0.00021 0.00011 0.00002 0.00008 0.00001 0.00028 0.00004 0.00003 -0.00006 0.00002 -0.00010 0.00008 -0.00000 0.00002 -0.00002 -0.00003 0.00005 0.00006 0.00009 -0.00015 -0.00008 -0.00003 0.00011 0.00022 -0.00029 0.00007 -0.00001 -0.00021 0.00022 -0.00015 0.00009 0.00006 0.00005 0.00001 -0.00012 0.00005 0.00008 -0.00001 -0.00021 0.00023 -0.00007 -0.00000 0.00007 0.00001 0.00007 -0.00008 0.00002 0.00005 -0.00007 -0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00005 -0.00003 -0.00004 0.00001 -0.00003 -0.00002 0.00009 0.00009 0.00012 0.00006 -0.00000 -0.00007 -0.00007 0.00005 -0.00006 0.00008 -0.00007 0.00007 0.00008 -0.00007 0.00001 -0.00011 -0.00004 0.00002 0.00005 -0.00005 -0.00002 0.00003 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00022 -0.00004 0.00022 -0.00036 0.00015 -0.00082 0.00016 -0.00009 -0.00003 0.00003 -0.00007 -0.00007 0.00034 0.00023 -0.00001 -0.00006 -0.00005 0.00005 -0.00003 -0.00003 0.00001 0.00010 -0.00012 -0.00000 0.00014 -0.00014 -0.00009 -0.00011 0.00020 0.00021 -0.00019 -0.00002 -0.00003 0.00014 -0.00011 -0.00042 0.00041 0.00001 0.00077 -0.00077 0.00025 0.00026 -0.00051 -0.00014 -0.00025 0.00039 -0.00023 0.00005 0.00018 -0.00003 -0.00005 0.00008 0.00006 -0.00013 0.00006 -0.00008 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00006 0.00002 0.00003 -0.00006 -0.00004 -0.00008 -0.00000 -0.00012 -0.00010 0.00010 0.00012 0.00023 0.00011 0.00000 -0.00011 -0.00013 0.00009 -0.00006 0.00013 -0.00008 0.00011 0.00013 -0.00006 -0.00000 -0.00018 -0.00005 0.00005 0.00007 -0.00010 -0.00008 0.00003 0.00002 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00002 2.63573 2.65131 2.05014 2.68040 2.04984 2.72599 2.54965 2.71866 2.77767 2.53630 2.65415 2.05110 2.62075 2.04734 2.36062 2.64490 2.64765 2.65638 2.05226 2.67407 2.63796 2.05241 2.04999 2.10326 2.08952 2.09040 2.10116 2.12276 2.05927 2.07809 2.05349 2.15160 2.11502 2.04832 2.11984 2.14375 2.03930 2.10013 1.90559 2.15282 2.22478 2.30397 2.16359 1.93447 2.07516 2.27356 2.07786 2.09618 2.10914 2.06240 2.07836 2.14243 2.10252 2.08368 2.09698 2.10297 2.09183 2.08838 2.07951 -0.00000 -3.14159 -3.14159 0.00001 0.00001 3.14159 -3.14159 -0.00000 -0.00001 -3.14159 3.14158 0.00000 -3.14159 0.00001 -0.00001 3.14159 3.14157 -0.00001 -0.00002 3.14158 -3.14158 0.00002 0.00005 -3.14157 -3.14158 -0.00001 3.14157 0.00002 -0.00002 -3.14157 3.14156 0.00002 0.00005 3.14159 -0.00002 -0.00004 3.14159 -0.00000 -3.14157 3.14156 -0.00001 0.00001 -3.14158 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 -0.00001 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000035 0.000930 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.723343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 10 11 18 12 13 19 20 1.3948 1.403 1.0849 1.4183 1.0847 1.4424 1.3494 1.4386 1.4703 1.3421 1.4046 1.0854 1.3868 1.0834 1.2492 1.3994 1.401 1.4057 1.086 1.4151 1.3959 1.0861 1.0848 -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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.5073 119.7149 119.7779 120.3878 121.6168 117.9954 119.0714 117.6628 123.2658 121.1699 117.371 121.4591 122.8296 116.8354 120.335 109.2058 123.3242 127.47 131.9637 124.0086 110.8225 118.8828 130.2948 119.0605 120.1168 120.8228 118.1804 119.078 122.7416 120.4677 119.3888 120.1435 120.4878 119.8602 119.6519 119.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 17 6 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0008 -179.9998 -180.0004 0.0007 0.0002 180.0002 -180.0003 -0.0003 0.0015 -180.0021 180.0004 -0.0031 -180.0007 -0.0015 0.0031 180.0023 180.0034 -0.0003 0.0055 180.0048 -180.0049 -0.0057 -0.0103 -180.0051 -179.9995 0.0057 180.0063 -0.0041 0.0021 -180.0057 180.0029 -0.005 -0.005 180.0033 -0.0008 0.0084 180.0024 -0.0028 -180.0028 180.0036 0.0036 -0.0013 -180.0005 179.9987 -0.0005 0.0008 180.0017 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4.22468 4.23682 4.31794 4.35616 4.56403 4.72569 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5167 0.8561 -0.0 0.8561 0.5167 0.0 -0.0 -0.0 1.0 -0.0209 -0.0145 0.0355 -2.81 -1.952 4.762 -1.003 -0.697 1.699 -0.937 -0.651 1.588 1 C 13 -0.4461 0.895 0.0 0.895 0.4461 -0.0 0.0 -0.0 1.0 -0.1103 -0.1058 0.2162 -14.803 -14.203 29.006 -5.282 -5.068 10.35 -4.938 -4.738 9.675 2 C 13 -0.0 -0.0 1.0 -0.2297 0.9733 0.0 0.9733 0.2297 0.0 -0.0677 0.0256 0.0421 -9.083 3.436 5.647 -3.241 1.226 2.015 -3.03 1.146 1.884 3 C 13 0.0 -0.0 1.0 0.3997 0.9167 0.0 0.9167 -0.3997 -0.0 -0.0705 0.0279 0.0425 -9.46 3.75 5.709 -3.375 1.338 2.037 -3.155 1.251 1.904 4 C 13 0.4135 0.9105 -0.0 0.9105 -0.4135 -1.0E-4 1.0E-4 0.0 1.0 -0.101 -0.0998 0.2008 -13.557 -13.389 26.946 -4.837 -4.778 9.615 -4.522 -4.466 8.988 5 C 13 0.2654 0.9641 -0.0 0.9641 -0.2654 1.0E-4 -1.0E-4 1.0E-4 1.0 -0.0162 -0.0099 0.0261 -2.167 -1.335 3.502 -0.773 -0.476 1.25 -0.723 -0.445 1.168 6 C 13 0.7668 -0.6418 0.0 0.6418 0.7668 -1.0E-4 0.0 1.0E-4 1.0 -0.0753 -0.0261 0.1013 -10.1 -3.501 13.6 -3.604 -1.249 4.853 -3.369 -1.168 4.537 7 C 13 0.9975 -0.0703 0.0 0.0703 0.9975 -0.0 -0.0 0.0 1.0 -0.0855 -0.0548 0.1403 -11.471 -7.359 18.83 -4.093 -2.626 6.719 -3.826 -2.455 6.281 8 C 13 -0.0 -1.0E-4 1.0 -0.1896 0.9819 1.0E-4 0.9819 0.1896 1.0E-4 -0.0242 0.0056 0.0186 -3.252 0.753 2.499 -1.16 0.269 0.892 -1.085 0.251 0.833 9 C 13 -0.3208 0.9471 0.0 0.9471 0.3208 0.0 -0.0 -0.0 1.0 -0.1078 -0.1064 0.2142 -14.467 -14.281 28.748 -5.162 -5.096 10.258 -4.826 -4.764 9.589 10 C 13 0.0 -0.0 1.0 0.1173 0.9931 0.0 0.9931 -0.1173 -0.0 -0.0422 0.015 0.0271 -5.656 2.018 3.639 -2.018 0.72 1.298 -1.887 0.673 1.214 11 C 13 0.6251 0.7806 0.0 0.7806 -0.6251 -0.0 0.0 -0.0 1.0 -0.1018 -0.0972 0.199 -13.661 -13.048 26.709 -4.875 -4.656 9.531 -4.557 -4.352 8.909 12 C 13 0.6142 0.7891 -0.0 0.7891 -0.6142 0.0 -0.0 0.0 1.0 -0.0322 -0.027 0.0591 -4.318 -3.618 7.936 -1.541 -1.291 2.832 -1.44 -1.207 2.647 13 C 13 0.2436 0.9699 0.0 -0.0 -0.0 1.0 0.9699 -0.2436 0.0 -0.0047 -0.003 0.0077 -2.497 -1.61 4.108 -0.891 -0.575 1.466 -0.833 -0.537 1.37 14 H 1 0.9877 -0.1561 -0.0 0.0 0.0 1.0 0.1561 0.9877 -0.0 -0.0116 -0.0035 0.0151 -6.19 -1.844 8.034 -2.209 -0.658 2.867 -2.065 -0.615 2.68 15 H 1 0.996 0.0895 -1.0E-4 1.0E-4 -0.0 1.0 -0.0895 0.996 0.0 -0.0104 -0.0032 0.0136 -5.539 -1.699 7.238 -1.976 -0.606 2.583 -1.848 -0.567 2.414 16 H 1 -0.1308 0.9914 -1.0E-4 0.0 1.0E-4 1.0 0.9914 0.1308 -0.0 -0.0041 -0.0025 0.0067 -2.209 -1.349 3.559 -0.788 -0.482 1.27 -0.737 -0.45 1.187 17 H 1 0.9982 -0.0604 0.0 -0.0 -0.0 1.0 0.0604 0.9982 0.0 -0.0113 -0.0033 0.0147 -6.055 -1.778 7.833 -2.16 -0.635 2.795 -2.02 -0.593 2.613 18 H 1 0.9994 -0.0332 -0.0 0.0 -0.0 1.0 0.0332 0.9994 0.0 -0.0114 -0.0032 0.0146 -6.086 -1.691 7.778 -2.172 -0.604 2.775 -2.03 -0.564 2.594 19 H 1 -0.1254 0.9921 0.0 0.0 -0.0 1.0 0.9921 0.1254 -0.0 -0.0059 -0.0029 0.0088 -3.17 -1.526 4.696 -1.131 -0.544 1.676 -1.057 -0.509 1.566 20 H 1 1.2987 0.4102 0.0001 1.3619 -22.7300 -60.3466 -78.2781 5.6874 -0.0001 0.0000 31.0549 -6.5617 -24.4932 5.6874 -0.0001 0.0000 17.4865 0.5533 -0.0001 15.3270 -30.4197 0.0006 0.1775 -1.3844 0.0006 0.0006 -1909.3525 -577.3960 -77.6411 104.6327 -0.0036 33.4454 0.0007 0.0000 0.0002 -470.2658 -511.7503 -130.4558 -0.0004 -0.0002 1.6112 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -553.9679816 0.765844 0. 0.750215 8.549E-9 8.06E-5 10.9731976,7.2365401,-18.2097378,14.4890226,0.0735371,-0.0201705 C01 [X(C13H7N1)] 0.341232 0.4131263 0.0001297 0.000015189 0.000008284 -0.000000889 0.000093505 -0.000008289 0.000003941 -0.000170976 -0.000213206 -0.000007773 -0.000215897 0.000250948 0.000020515 -0.000006461 -0.000016872 -0.000004617 0.000005477 -0.000123010 -0.000011790 0.000085061 0.000109292 0.000002133 -0.000103047 -0.000071333 0.000006691 0.000198345 -0.000235405 -0.000013704 0.000042889 0.000115281 -0.000000430 0.000003596 0.000134438 0.000003054 -0.000054055 -0.000006062 0.000001235 0.000039793 -0.000007268 0.000000117 -0.000013768 0.000008294 0.000000027 -0.000023967 0.000002811 -0.000000704 -0.000009897 0.000005233 0.000000156 -0.000007552 0.000031142 0.000005067 -0.000026056 -0.000037544 0.000000042 0.000003342 -0.000011080 -0.000000901 -0.000003616 -0.000011528 0.000000167 0.000148092 0.000075875 -0.000002338 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:1.6361,1.648,-.001;.8985,.4642,-.0004;-.5193,.5023,-.0062;-2.5197,-.6744,-.0108;-3.1822,-1.9514,-.0094;-4.5805,-2.0838,-.0146;-5.1581,-.823,-.021;-4.6615,.3233,-.0226;-3.2859,.5804,-.0177;-2.5916,1.7972,-.0187;-1.186,1.7813,-.0129;-.4073,2.9629,-.0134;.9868,2.8917,-.0075;2.7202,1.6061,.0035;1.3817,-.5069,.0046;-2.5482,-2.8323,-.0041;-5.0878,-3.0411,-.0137;-3.1375,2.7361,-.0238;-.9041,3.9287,-.0184;1.5709,3.8059,-.008;-1.1776,-.6756,-.0053; Gaussian 16 GINC-CIBELES2-246 ZGHIDA acridine-H2.c1.q1.m2 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:1.6361,1.648,-.001;.8985,.4642,-.0004;-.5193,.5023,-.0062;-2.5197,-.6744,-.0108;-3.1822,-1.9514,-.0094;-4.5805,-2.0838,-.0146;-5.1581,-.823,-.021;-4.6615,.3233,-.0226;-3.2859,.5804,-.0177;-2.5916,1.7972,-.0187;-1.186,1.7813,-.0129;-.4073,2.9629,-.0134;.9868,2.8917,-.0075;2.7202,1.6061,.0035;1.3817,-.5069,.0046;-2.5482,-2.8323,-.0041;-5.0878,-3.0411,-.0137;-3.1375,2.7361,-.0238;-.9041,3.9287,-.0184;1.5709,3.8059,-.008;-1.1776,-.6756,-.0053; acridine-H2.c1.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 10 11 18 12 13 19 20 1.3948 1.403 1.0849 1.4183 1.0847 1.4424 1.3494 1.4386 1.4703 1.3421 1.4046 1.0854 1.3868 1.0834 1.2492 1.3994 1.401 1.4057 1.086 1.4151 1.3959 1.0861 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.5073 119.7149 119.7779 120.3878 121.6168 117.9954 119.0714 117.6628 123.2658 121.1699 117.371 121.4591 122.8296 116.8354 120.335 109.2058 123.3242 127.47 131.9637 124.0086 110.8225 118.8828 130.2948 119.0605 120.1168 120.8228 118.1804 119.078 122.7416 120.4677 119.3888 120.1435 120.4878 119.8602 119.6519 119.1514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 17 6 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0008 -179.9998 179.9996 0.0007 0.0002 -179.9998 179.9997 -0.0003 0.0015 179.9979 -179.9996 -0.0031 179.9993 -0.0015 0.0031 -179.9977 -179.9966 -0.0003 0.0055 -179.9952 179.9951 -0.0057 -0.0103 179.9949 -179.9995 0.0057 -179.9937 -0.0041 0.0021 179.9943 -179.9971 -0.005 -0.005 -179.9967 -0.0008 0.0084 -179.9976 -0.0028 179.9972 -179.9964 0.0036 -0.0013 179.9995 179.9987 -0.0005 0.0008 -179.9983 -180.0 0.0009 -0.0002 179.9998 179.9989 -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|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. 0.01153 0.01357 0.01388 0.01505 0.01598 0.01638 0.01927 0.01982 0.02019 0.02326 0.02437 0.02487 0.02589 0.02622 0.02698 0.02908 0.02974 0.03611 0.05866 0.10685 0.10967 0.11310 0.11402 0.11597 0.12473 0.12568 0.16408 0.18195 0.18528 0.19139 0.19766 0.19915 0.20836 0.21825 0.24421 0.26655 0.29485 0.30567 0.33505 0.35419 0.36188 0.36315 0.36444 0.36600 0.36624 0.36761 0.36909 0.37208 0.40935 0.41493 0.42879 0.46202 0.47154 0.47968 0.49026 0.53190 0.80827 Angle between quadratic step and forces= 32.16 degrees. 1 2 0.00023143 0.00000008 0.00000005 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 D53 2.63574 2.65130 2.05018 2.68018 2.04988 2.72577 2.55001 2.71852 2.77849 2.53614 2.65424 2.05113 2.62072 2.04741 2.36069 2.64456 2.64742 2.65639 2.05233 2.67412 2.63791 2.05245 2.05002 2.10325 2.08942 2.09052 2.10116 2.12261 2.05941 2.07819 2.05360 2.15139 2.11481 2.04851 2.11986 2.14378 2.03916 2.10024 1.90600 2.15241 2.22477 2.30320 2.16436 1.93422 2.07490 2.27407 2.07800 2.09643 2.10876 2.06264 2.07830 2.14225 2.10256 2.08373 2.09690 2.10291 2.09196 2.08832 2.07958 -0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00003 3.14156 -3.14158 -0.00005 3.14158 -0.00003 0.00005 -3.14155 -3.14153 -0.00000 0.00010 -3.14151 3.14151 -0.00010 -0.00018 3.14150 -3.14158 0.00010 -3.14148 -0.00007 0.00004 3.14149 -3.14154 -0.00009 -0.00009 -3.14153 -0.00001 0.00015 -3.14155 -0.00005 3.14154 -3.14153 0.00006 -0.00002 3.14158 3.14157 -0.00001 0.00001 -3.14156 -3.14159 0.00002 -0.00000 3.14159 3.14157 -0.00002 0.00001 -0.00000 -0.00001 0.00007 -0.00001 0.00009 -0.00014 0.00005 -0.00022 0.00005 -0.00003 -0.00001 0.00003 -0.00002 -0.00008 0.00005 0.00007 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00005 -0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00006 0.00001 0.00004 -0.00001 -0.00002 0.00005 -0.00003 -0.00004 -0.00002 0.00006 -0.00006 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00004 0.00031 -0.00003 0.00039 -0.00048 0.00011 -0.00105 0.00035 -0.00003 -0.00003 0.00002 -0.00008 -0.00011 0.00037 0.00026 -0.00005 -0.00006 -0.00013 0.00011 -0.00003 -0.00003 -0.00001 0.00009 -0.00007 0.00005 0.00020 -0.00025 -0.00017 -0.00010 0.00026 0.00034 -0.00034 -0.00000 -0.00007 0.00003 0.00004 -0.00046 0.00044 0.00002 0.00072 -0.00066 0.00013 0.00033 -0.00046 -0.00014 -0.00037 0.00052 -0.00030 0.00005 0.00025 -0.00001 0.00001 -0.00000 0.00009 -0.00006 -0.00003 -0.00015 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00005 0.00001 0.00003 -0.00005 -0.00004 -0.00006 0.00000 -0.00010 -0.00008 0.00009 0.00010 0.00018 0.00009 -0.00001 -0.00010 -0.00011 0.00007 -0.00004 0.00010 -0.00005 0.00009 0.00009 -0.00006 0.00001 -0.00015 -0.00004 0.00005 0.00005 -0.00006 -0.00006 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00031 -0.00003 0.00039 -0.00048 0.00011 -0.00105 0.00035 -0.00003 -0.00003 0.00002 -0.00008 -0.00011 0.00037 0.00026 -0.00005 -0.00006 -0.00013 0.00011 -0.00003 -0.00003 -0.00001 0.00009 -0.00007 0.00005 0.00020 -0.00025 -0.00017 -0.00010 0.00026 0.00034 -0.00034 -0.00000 -0.00007 0.00003 0.00004 -0.00046 0.00044 0.00002 0.00072 -0.00066 0.00013 0.00033 -0.00046 -0.00014 -0.00037 0.00052 -0.00030 0.00005 0.00025 -0.00001 0.00001 -0.00000 0.00009 -0.00006 -0.00003 -0.00015 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00005 0.00001 0.00003 -0.00005 -0.00004 -0.00006 0.00000 -0.00010 -0.00008 0.00009 0.00010 0.00018 0.00009 -0.00001 -0.00010 -0.00011 0.00007 -0.00004 0.00010 -0.00005 0.00009 0.00009 -0.00006 0.00001 -0.00015 -0.00004 0.00005 0.00005 -0.00006 -0.00006 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 2.63569 2.65129 2.05014 2.68049 2.04984 2.72616 2.54953 2.71863 2.77745 2.53649 2.65421 2.05110 2.62074 2.04733 2.36057 2.64494 2.64769 2.65634 2.05226 2.67399 2.63802 2.05241 2.04999 2.10324 2.08950 2.09045 2.10122 2.12281 2.05916 2.07802 2.05350 2.15166 2.11515 2.04817 2.11986 2.14371 2.03919 2.10028 1.90554 2.15285 2.22480 2.30392 2.16369 1.93435 2.07523 2.27361 2.07785 2.09606 2.10927 2.06234 2.07835 2.14250 2.10254 2.08374 2.09690 2.10300 2.09190 2.08829 2.07944 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 0.00000 -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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000035 0.001184 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.525548e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 9 10 11 18 12 13 19 20 1.3948 1.403 1.0849 1.4183 1.0847 1.4424 1.3494 1.4386 1.4703 1.3421 1.4046 1.0854 1.3868 1.0834 1.2492 1.3994 1.401 1.4057 1.086 1.4151 1.3959 1.0861 1.0848 -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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.5073 119.7149 119.7779 120.3878 121.6168 117.9954 119.0714 117.6628 123.2658 121.1699 117.371 121.4591 122.8296 116.8354 120.335 109.2058 123.3242 127.47 131.9637 124.0086 110.8225 118.8828 130.2948 119.0605 120.1168 120.8228 118.1804 119.078 122.7416 120.4677 119.3888 120.1435 120.4878 119.8602 119.6519 119.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 17 6 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0008 180.0002 -180.0004 0.0007 0.0002 180.0002 179.9997 -0.0003 0.0015 179.9979 180.0004 -0.0031 -180.0007 -0.0015 0.0031 -179.9977 180.0034 -0.0003 0.0055 180.0048 179.9951 -0.0057 -0.0103 179.9949 -179.9995 0.0057 -179.9937 -0.0041 0.0021 179.9943 180.0029 -0.005 -0.005 -179.9967 -0.0008 0.0084 180.0024 -0.0028 179.9972 180.0036 0.0036 -0.0013 179.9995 179.9987 -0.0005 0.0008 180.0017 180.0 0.0009 -0.0002 -180.0002 179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 745.9954388174 21 21 21 1.00e+00 60 F 0.000000 1.394773 0.000000 2.440957 1.418288 0.000000 4.760709 3.602860 2.320860 0.000000 6.014279 4.742070 3.621011 1.438576 0.000000 7.250677 6.042497 4.814704 2.496631 1.404562 0.000000 7.229608 6.191900 4.824448 2.642612 2.275443 1.386825 0.000000 6.435476 5.561851 4.146154 2.362865 2.713452 2.408460 1.249222 0.000000 5.036487 4.186057 2.767770 1.470316 2.533940 2.962073 2.339788 1.399443 0.000000 4.230386 3.736060 2.443693 2.472732 3.794862 4.360946 3.667741 2.541060 1.400957 0.000000 2.825289 2.465800 1.442414 2.794560 4.232966 5.144087 4.749737 3.768970 2.419053 1.405703 0.000000 2.429884 2.819291 2.463129 4.206231 5.643595 6.548627 6.074799 5.006613 3.736676 2.475919 1.415084 0.000000 1.403008 2.429122 2.824487 5.001325 6.390346 7.466648 7.180492 6.204920 4.857845 3.742112 2.440138 1.395923 0.000000 1.084907 2.150012 3.422373 5.714673 6.891604 8.180201 8.244306 7.492398 6.093094 5.315289 3.910167 3.409094 2.158091 0.000000 2.169881 1.084748 2.152336 3.905069 4.787101 6.167276 6.547541 6.100108 4.792700 4.593189 3.439468 3.903886 3.421531 2.501277 0.000000 6.130368 4.769351 3.903356 2.158097 1.085411 2.165838 3.293878 3.797999 3.491618 4.629799 4.810571 6.178023 6.727637 6.888798 4.566386 0.000000 8.197447 6.937051 5.781600 3.492301 2.195150 1.083443 2.219294 3.391351 4.045032 5.444308 6.203209 7.612820 8.491137 9.086316 6.948164 2.548167 0.000000 4.896092 4.631549 3.441702 3.466075 4.687722 5.031257 4.092662 2.853812 2.160796 1.086044 2.172547 2.739663 4.127306 5.965741 5.562526 5.599578 6.097548 0.000000 3.413832 3.905384 3.447938 4.878416 6.305950 7.047386 6.377692 5.207414 4.109014 2.718615 2.165766 1.086108 2.156602 4.304640 4.989994 6.958056 8.129048 2.531888 0.000000 2.158900 3.408668 3.909294 6.066819 7.465799 8.516330 8.167374 7.139448 5.830299 4.621835 3.420438 2.150304 1.084822 2.481933 4.316984 7.812350 9.550883 4.828422 2.478028 0.000000 3.649140 2.368441 1.349408 1.342069 2.376110 3.682731 3.983230 3.624319 2.454105 2.848595 2.456982 3.719148 4.172624 4.516569 2.564959 2.555354 4.569985 3.934618 4.612423 5.257215 0.000000 C13H7N(1+,2) 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:3.4756,-.8755,0;2.2131,-1.4684,0;1.0436,-.6661,0;-1.2751,-.5669,-.0001;-2.5251,-1.2789,0;-3.7709,-.6302,.0001;-3.5707,.7421,0;-2.531,1.4345,-.0001;-1.2365,.9029,0;.0076,1.5471,0;1.1789,.77,0;2.4747,1.3387,0;3.6064,.5214,0;4.3629,-1.4997,0;2.0911,-2.5463,0;-2.4716,-2.363,0;-4.717,-1.1583,.0001;.0595,2.6319,0;2.5824,2.4195,0;4.5934,.9715,0;-.1491,-1.2972,0; 2.2624636 0.4775436 0.3943146 1 -553.967981568 0.7658 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=916754484. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.75D-14 1.52D-09 XBig12= 3.03D+03 4.50D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.75D-14 1.52D-09 XBig12= 4.56D+02 4.20D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.70D+01 9.22D-01. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 2.55D-01 1.46D-01. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.31D-03 5.04D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 5.92D-06 2.94D-04. 54 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 2.43D-08 1.35D-05. 25 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 7.75D-11 7.00D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 3.75D-13 4.72D-08. 1 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 1.75D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 461 with 66 vectors. Isotropic polarizability for W= 0.000000 172.26 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 2-A -553.9679816 0.765844 0. 0.750215 8.704E-10 8.06E-5 0.1566461 0.1661352 10.973198,7.2365396,-18.2097376,14.4890201,0.0735371,-0.0201705 C01 [X(C13H7N1)] 0.3412314 0.4131263 0.0001297 0.4997947 0.048738 0.0020006 0.7519725 0.2463689 0.0021851 -0.0001931 -0.0006633 -0.0306017 0.0010806 0.0815163 -0.0002112 -0.5663923 0.0474019 -0.0024609 0.0017851 0.000159 -0.0067075 -0.7154985 -0.4963841 -0.0018809 -0.7119138 -0.3886342 -0.0013042 -0.0012156 -0.0004364 0.1268224 -0.827603 -0.627086 -0.0019828 -0.3329114 -0.065072 -0.0007374 -0.0028515 -0.0019063 0.1337687 -0.3271201 -0.5106094 0.0002704 0.0797161 -0.000151 0.0003377 -0.0016088 -0.002082 0.000688 0.954959 0.9272453 0.0009521 -0.2309569 0.2768578 -0.0018056 0.0045921 0.0028928 0.0039166 -0.16431 -0.5212252 0.0006728 1.0285991 0.612578 0.0025042 -0.0042068 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0.0002237 -0.0001898 0.0001807 0.1291536 0.0463396 0.0544004 -0.0004299 0.0319002 0.0704897 0.0002539 -0.0003531 0.0003461 0.1106173 0.0910339 -0.0167035 -0.000107 -0.0261614 0.0521594 0.000136 -0.0000782 0.0001738 0.1302028 0.932158 0.7558689 0.002463 0.8078765 0.2669907 0.0017047 0.0023226 0.0015207 -0.2458059 273.3034653|91.9347351|200.0177576|0.6481765|-0.1135549|43.446436 0.000015206 0.000008284 -0.000000888 0.000093490 -0.000008309 0.000003941 -0.000170979 -0.000213191 -0.000007774 -0.000215885 0.000250941 0.000020515 -0.000006473 -0.000016880 -0.000004617 0.000005495 -0.000123018 -0.000011790 0.000085064 0.000109325 0.000002133 -0.000103027 -0.000071358 0.000006692 0.000198298 -0.000235415 -0.000013704 0.000042913 0.000115298 -0.000000429 0.000003590 0.000134425 0.000003053 -0.000054073 -0.000006053 0.000001235 0.000039799 -0.000007254 0.000000117 -0.000013763 0.000008295 0.000000027 -0.000023964 0.000002810 -0.000000704 -0.000009897 0.000005233 0.000000156 -0.000007550 0.000031147 0.000005067 -0.000026058 -0.000037545 0.000000042 0.000003345 -0.000011080 -0.000000901 -0.000003612 -0.000011524 0.000000167 0.000148079 0.000075869 -0.000002337 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:1.6361,1.648,-.001;.8985,.4642,-.0004;-.5193,.5023,-.0062;-2.5197,-.6744,-.0108;-3.1822,-1.9514,-.0094;-4.5805,-2.0838,-.0146;-5.1581,-.823,-.021;-4.6615,.3233,-.0226;-3.2859,.5804,-.0177;-2.5916,1.7972,-.0187;-1.186,1.7813,-.0129;-.4073,2.9629,-.0134;.9868,2.8917,-.0075;2.7202,1.6061,.0035;1.3817,-.5069,.0046;-2.5482,-2.8323,-.0041;-5.0878,-3.0411,-.0137;-3.1375,2.7361,-.0238;-.9041,3.9287,-.0184;1.5709,3.8059,-.008;-1.1776,-.6756,-.0053; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6361,1.648,-.001;.8985,.4642,-.0004;-.5193,.5023,-.0062;-2.5197,-.6744,-.0108;-3.1822,-1.9514,-.0094;-4.5805,-2.0838,-.0146;-5.1581,-.823,-.021;-4.6615,.3233,-.0226;-3.2859,.5804,-.0177;-2.5916,1.7972,-.0187;-1.186,1.7813,-.0129;-.4073,2.9629,-.0134;.9868,2.8917,-.0075;2.7202,1.6061,.0035;1.3817,-.5069,.0046;-2.5482,-2.8323,-.0041;-5.0878,-3.0411,-.0137;-3.1375,2.7361,-.0238;-.9041,3.9287,-.0184;1.5709,3.8059,-.008;-1.1776,-.6756,-.0053; chk=acridine-H2.c1.q1.m2.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.c1.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.c1.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 45 745.9954388174 21 21 21 1.00e+00 60 F 0.000000 1.394773 0.000000 2.440957 1.418288 0.000000 4.760709 3.602860 2.320860 0.000000 6.014279 4.742070 3.621011 1.438576 0.000000 7.250677 6.042497 4.814704 2.496631 1.404562 0.000000 7.229608 6.191900 4.824448 2.642612 2.275443 1.386825 0.000000 6.435476 5.561851 4.146154 2.362865 2.713452 2.408460 1.249222 0.000000 5.036487 4.186057 2.767770 1.470316 2.533940 2.962073 2.339788 1.399443 0.000000 4.230386 3.736060 2.443693 2.472732 3.794862 4.360946 3.667741 2.541060 1.400957 0.000000 2.825289 2.465800 1.442414 2.794560 4.232966 5.144087 4.749737 3.768970 2.419053 1.405703 0.000000 2.429884 2.819291 2.463129 4.206231 5.643595 6.548627 6.074799 5.006613 3.736676 2.475919 1.415084 0.000000 1.403008 2.429122 2.824487 5.001325 6.390346 7.466648 7.180492 6.204920 4.857845 3.742112 2.440138 1.395923 0.000000 1.084907 2.150012 3.422373 5.714673 6.891604 8.180201 8.244306 7.492398 6.093094 5.315289 3.910167 3.409094 2.158091 0.000000 2.169881 1.084748 2.152336 3.905069 4.787101 6.167276 6.547541 6.100108 4.792700 4.593189 3.439468 3.903886 3.421531 2.501277 0.000000 6.130368 4.769351 3.903356 2.158097 1.085411 2.165838 3.293878 3.797999 3.491618 4.629799 4.810571 6.178023 6.727637 6.888798 4.566386 0.000000 8.197447 6.937051 5.781600 3.492301 2.195150 1.083443 2.219294 3.391351 4.045032 5.444308 6.203209 7.612820 8.491137 9.086316 6.948164 2.548167 0.000000 4.896092 4.631549 3.441702 3.466075 4.687722 5.031257 4.092662 2.853812 2.160796 1.086044 2.172547 2.739663 4.127306 5.965741 5.562526 5.599578 6.097548 0.000000 3.413832 3.905384 3.447938 4.878416 6.305950 7.047386 6.377692 5.207414 4.109014 2.718615 2.165766 1.086108 2.156602 4.304640 4.989994 6.958056 8.129048 2.531888 0.000000 2.158900 3.408668 3.909294 6.066819 7.465799 8.516330 8.167374 7.139448 5.830299 4.621835 3.420438 2.150304 1.084822 2.481933 4.316984 7.812350 9.550883 4.828422 2.478028 0.000000 3.649140 2.368441 1.349408 1.342069 2.376110 3.682731 3.983230 3.624319 2.454105 2.848595 2.456982 3.719148 4.172624 4.516569 2.564959 2.555354 4.569985 3.934618 4.612423 5.257215 0.000000 C13H7N(1+,2) 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:3.4756,-.8755,0;2.2131,-1.4684,0;1.0436,-.6661,0;-1.2751,-.5669,-.0001;-2.5251,-1.2789,0;-3.7709,-.6302,.0001;-3.5707,.7421,0;-2.531,1.4345,-.0001;-1.2365,.9029,0;.0076,1.5471,0;1.1789,.77,0;2.4747,1.3387,0;3.6064,.5214,0;4.3629,-1.4997,0;2.0911,-2.5463,0;-2.4716,-2.363,0;-4.717,-1.1583,.0001;.0595,2.6319,0;2.5824,2.4195,0;4.5934,.9715,0;-.1491,-1.2972,0; 2.2624636 0.4775436 0.3943146 23 -554.122231652 0.7658 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 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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-CIBELES2-246 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.c1.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-554.1222317 S2=0.765838 S2-1=0. S2A=0.750214 RMSD=1.161e-09 Dipole=0.3933957,0.412294,0.0003441 Quadrupole=10.9164591,7.5892458,-18.5057049,14.821134,0.0734716,-0.0208502 PG=C01 [X(C13H7N1)] 0 1.636091719 1.6479698952 -0.0010369587 0 0.8984816237 0.4641949943 -0.000359832 0 -0.5192831011 0.5022814868 -0.0062166943 0 -2.5197030339 -0.6744471065 -0.0107878807 0 -3.1822184555 -1.9513862518 -0.0094216593 0 -4.5805182341 -2.0837712903 -0.0146315091 0 -5.1581185686 -0.8229694643 -0.0209868765 0 -4.6615400991 0.3233128326 -0.0225688357 0 -3.285925629 0.5804166282 -0.0177146482 0 -2.5916242064 1.7972258042 -0.0186595656 0 -1.1860227153 1.7813331184 -0.0129059918 0 -0.4072563957 2.9628511289 -0.0134086375 0 0.9868400939 2.8916989592 -0.0075310226 0 2.7201812272 1.6061005322 0.0034869031 0 1.3817414341 -0.5069452904 0.0046186262 0 -2.54818469 -2.8323460091 -0.0040997764 0 -5.0877653377 -3.0411360865 -0.0137404552 0 -3.1374996549 2.7361002238 -0.0237778874 0 -0.9040654524 3.9286603567 -0.0184043327 0 1.5708966937 3.8058738549 -0.007997942 0 -1.177645868 -0.6756227466 -0.0052800237