Gaussian 16 GINC-AMBITE ZGHIDA acridine-H2.b1.q2.m1 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 45 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 1 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;-5.2221,1.3854,-.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.b1.q2.m1.gjf-176162/Gau-25833.inp" -scrdir="/temporal/zghida/acridine-H2.b1.q2.m1.gjf-176162/" chk=acridine-H2.b1.q2.m1.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.b1.q2.m1 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 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 9 17 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 1.3646 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 7 7 9 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 7 8 8 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 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.4476 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 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 16 5 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 7 7 8 8 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 7 8 8 9 9 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 7 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 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 179.9717 0.0013 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 740.4954109206 21 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01685 0.01702 0.01743 0.01777 0.01804 0.01906 0.01959 0.01989 0.02001 0.02063 0.02100 0.02109 0.02141 0.02226 0.02229 0.02340 0.02838 0.10382 0.15918 0.16000 0.16000 0.16005 0.16021 0.16151 0.19084 0.21666 0.22219 0.22865 0.24107 0.24330 0.24537 0.25051 0.27117 0.30262 0.33569 0.33606 0.33630 0.33635 0.33660 0.33683 0.34044 0.35762 0.38148 0.38851 0.40297 0.40673 0.41049 0.42032 0.43488 0.45066 0.47820 0.48125 0.50095 0.50669 0.58723 0.79171 -2.03570516e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.68046 2.62399 2.05222 2.67708 2.05424 2.72237 2.54365 2.72779 2.77167 2.53599 2.62082 2.05391 2.35249 2.64616 2.68615 2.05479 2.67672 2.66759 2.05721 2.65640 2.69567 2.05542 2.05255 2.09581 2.08672 2.10066 2.09647 2.11721 2.06950 2.09109 2.05038 2.14171 2.12469 2.02247 2.13603 1.91526 2.11846 2.24946 2.24362 2.23429 1.92555 2.20484 2.15279 2.12297 2.04470 2.11552 2.09289 2.09277 2.09752 2.06092 2.07676 2.14551 2.10096 2.10005 2.08218 2.10528 2.09972 2.07818 2.09013 -0.00005 -3.14158 3.14158 0.00004 0.00001 -3.14156 3.14157 -0.00001 0.00004 -3.14138 3.14157 0.00016 -3.14154 0.00001 -0.00013 3.14142 -3.14130 0.00047 -0.00149 -3.14102 3.14024 0.00071 0.00008 -3.14145 3.14153 0.00000 3.14106 -0.00040 0.00165 3.14098 -0.00018 -0.00139 -3.14075 0.00131 -3.14034 3.14075 -0.00091 0.00033 3.14158 -3.14120 0.00005 -0.00027 3.14136 -3.14152 0.00012 -0.00005 -3.14159 3.14150 -0.00004 0.00004 -3.14157 3.14158 -0.00003 0.00006 0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00007 0.00011 0.00008 -0.00008 0.00001 -0.00002 -0.00000 0.00024 -0.00010 -0.00001 0.00017 -0.00006 -0.00003 0.00013 -0.00018 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00007 0.00002 0.00006 0.00012 -0.00010 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00007 0.00004 -0.00002 -0.00003 0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00003 0.00006 -0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00007 0.00004 0.00000 0.00007 -0.00003 -0.00007 -0.00006 0.00004 0.00004 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00010 0.00009 0.00016 -0.00020 0.00018 -0.00008 -0.00001 -0.00009 -0.00029 -0.00001 -0.00034 0.00012 0.00014 -0.00041 0.00007 0.00009 -0.00033 -0.00019 0.00019 -0.00022 0.00007 0.00016 0.00015 0.00002 -0.00024 0.00022 -0.00011 0.00002 0.00009 0.00010 -0.00011 0.00000 -0.00023 0.00025 -0.00003 0.00048 -0.00018 -0.00030 -0.00032 -0.00010 0.00032 -0.00033 0.00001 -0.00016 0.00009 0.00007 0.00006 -0.00008 0.00002 -0.00006 0.00013 -0.00006 -0.00019 0.00033 -0.00014 0.00005 0.00026 -0.00031 -0.00007 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00014 0.00003 -0.00011 -0.00009 -0.00004 0.00005 0.00011 -0.00019 -0.00034 0.00132 -0.00053 0.00124 -0.00061 -0.00010 -0.00013 -0.00002 -0.00004 0.00041 0.00033 -0.00136 0.00066 -0.00002 0.00136 -0.00055 -0.00119 -0.00116 0.00065 0.00068 -0.00024 0.00004 -0.00027 0.00001 0.00024 0.00018 -0.00004 -0.00010 0.00005 0.00004 0.00011 0.00010 -0.00003 0.00001 -0.00002 0.00002 0.00035 -0.00016 -0.00019 -0.00001 -0.00021 0.00011 0.00017 0.00040 0.00041 -0.00027 0.00011 -0.00014 -0.00013 0.00063 -0.00026 -0.00010 0.00056 0.00005 -0.00023 0.00039 -0.00011 -0.00019 -0.00019 0.00002 0.00014 -0.00017 0.00013 -0.00017 0.00004 -0.00010 0.00014 -0.00004 0.00019 -0.00031 0.00012 -0.00069 0.00008 0.00062 0.00073 -0.00018 -0.00029 0.00033 -0.00005 0.00024 -0.00015 -0.00009 -0.00012 0.00009 0.00004 0.00015 -0.00017 0.00002 0.00027 -0.00042 0.00015 -0.00015 -0.00019 0.00034 0.00005 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00007 -0.00000 -0.00002 0.00003 0.00002 0.00005 0.00004 -0.00006 -0.00008 0.00007 -0.00004 0.00005 -0.00005 0.00003 0.00001 0.00005 0.00002 0.00006 0.00004 -0.00010 0.00001 0.00003 0.00007 -0.00008 -0.00010 -0.00007 0.00005 0.00008 -0.00005 0.00000 -0.00008 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00025 -0.00008 -0.00003 -0.00021 -0.00004 0.00002 0.00016 0.00031 0.00012 -0.00028 -0.00023 -0.00001 0.00001 0.00023 -0.00019 -0.00002 0.00023 -0.00014 -0.00004 0.00017 -0.00004 -0.00003 -0.00004 0.00005 -0.00009 0.00005 0.00001 -0.00015 0.00014 0.00000 0.00003 -0.00004 -0.00004 -0.00006 0.00010 -0.00021 -0.00011 0.00032 0.00041 -0.00027 0.00004 0.00000 -0.00004 0.00008 -0.00007 -0.00002 -0.00006 0.00000 0.00006 0.00008 -0.00004 -0.00004 0.00008 -0.00009 0.00001 -0.00010 0.00007 0.00003 -0.00002 0.00006 -0.00001 0.00002 -0.00004 -0.00001 -0.00004 0.00003 0.00000 -0.00005 -0.00020 0.00002 -0.00014 -0.00007 -0.00002 0.00010 0.00014 -0.00025 -0.00041 0.00138 -0.00057 0.00129 -0.00066 -0.00007 -0.00012 0.00003 -0.00002 0.00047 0.00037 -0.00146 0.00067 0.00002 0.00143 -0.00064 -0.00129 -0.00123 0.00070 0.00076 -0.00029 0.00004 -0.00035 -0.00001 0.00026 0.00021 -0.00008 -0.00012 0.00007 0.00002 0.00012 0.00007 -0.00006 -0.00003 -0.00001 0.00002 2.68072 2.62391 2.05219 2.67687 2.05420 2.72240 2.54381 2.72810 2.77179 2.53571 2.62060 2.05389 2.35250 2.64639 2.68595 2.05477 2.67695 2.66745 2.05717 2.65657 2.69563 2.05539 2.05251 2.09585 2.08662 2.10071 2.09649 2.11706 2.06964 2.09110 2.05042 2.14167 2.12465 2.02241 2.13613 1.91505 2.11835 2.24979 2.24402 2.23401 1.92559 2.20484 2.15275 2.12305 2.04463 2.11550 2.09283 2.09277 2.09758 2.06100 2.07672 2.14547 2.10103 2.09996 2.08219 2.10519 2.09979 2.07821 2.09011 0.00001 -3.14159 -3.14159 -0.00000 -0.00000 3.14158 -3.14159 -0.00000 -0.00000 -3.14158 -3.14159 0.00002 3.14158 -0.00001 -0.00003 3.14156 -3.14156 0.00006 -0.00011 -3.14158 3.14153 0.00005 0.00002 -3.14157 3.14156 -0.00002 3.14152 -0.00003 0.00019 -3.14154 -0.00017 0.00004 -3.14138 0.00003 -3.14158 3.14145 -0.00015 0.00004 -3.14157 -3.14154 0.00003 -0.00002 3.14158 3.14159 -0.00000 0.00002 -3.14156 -3.14157 0.00003 -0.00002 3.14158 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000050 0.001441 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.022570e-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 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 9 17 10 11 18 12 13 19 20 1.4184 1.3886 1.086 1.4166 1.0871 1.4406 1.346 1.4435 1.4667 1.342 1.3869 1.0869 1.2449 1.4003 1.4214 1.0873 1.4165 1.4116 1.0886 1.4057 1.4265 1.0877 1.0862 -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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 6 7 7 9 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 7 8 8 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 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.0808 119.56 120.3592 120.1191 121.3072 118.5737 119.8108 117.4784 122.7108 121.7355 115.8789 122.3856 109.7362 121.3788 128.8848 128.5498 128.0152 110.3259 126.328 123.346 121.6372 117.1525 121.2103 119.914 119.9069 120.1792 118.0817 118.9894 122.9289 120.376 120.3239 119.3 120.6238 120.3052 119.071 119.7554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 5 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 7 7 8 8 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 7 8 8 9 9 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 7 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0028 -179.9994 -180.0009 0.0025 0.0005 180.0016 -180.0015 -0.0004 0.0023 -179.9876 -180.001 0.009 180.0031 0.0006 -0.0076 179.9899 -179.9835 0.0269 -0.0854 -179.967 179.9224 0.0408 0.0048 -179.9916 179.9965 0.0001 179.9692 -0.023 0.0946 -180.0353 -0.0105 -0.0797 -179.9515 0.0753 -179.9285 179.9517 -0.0521 0.0191 -180.001 -179.9774 0.0026 -0.0157 179.9869 180.0044 0.007 -0.0029 -179.9996 -180.0055 -0.0022 0.0024 180.0013 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.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;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 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2.1517654 0.4917281 0.4002596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 0.017366921 0.053320407 -0.000181454 -0.022046585 -0.054610866 0.000191218 -0.032014139 -0.024443592 -0.000240544 0.032926597 0.027617905 -0.000090927 0.039311868 -0.051338245 0.000434144 -0.093251167 0.164476911 -0.000550000 0.091014981 -0.168348182 0.000481893 -0.011359200 0.056728748 -0.000295681 -0.018113263 -0.019432538 0.000184060 -0.010969122 0.018537816 -0.000001974 0.017579622 0.014741170 0.000076148 -0.058462086 -0.003693049 -0.000362452 0.059953292 -0.009149871 0.000490092 -0.009228177 -0.001936225 -0.000031346 -0.004504020 0.006819223 -0.000107509 0.000297654 0.007353492 -0.000063990 0.003803511 -0.004778866 0.000039247 0.003841897 -0.006746799 -0.000006729 0.006060428 -0.005898408 0.000060248 -0.005662526 -0.007101181 -0.000056147 -0.006546489 0.007882148 0.000031702 0.168348182 0.039712717 11 -553.511385030 PT5243.600S 2020-01-30T16:56:05.000 Mulliken charges: 1 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 -0.045838 0.013328 0.260383 0.270127 0.005491 0.133221 0.138564 -0.043158 0.108491 -0.018321 0.104428 -0.038083 -0.038678 0.236025 0.240230 0.239158 0.219663 0.222923 0.221916 0.235707 -0.465578 2.00000 -14.71134 -10.59254 -10.58969 -10.58699 -10.58630 -10.57776 -10.57169 -10.56652 -10.56541 -10.55728 -10.55132 -10.54775 -10.54689 -10.54234 -1.30740 -1.21386 -1.19894 -1.15472 -1.11174 -1.09284 -1.06870 -1.00596 -0.96871 -0.95711 -0.94409 -0.87876 -0.86990 -0.84517 -0.80570 -0.80219 -0.78729 -0.78401 -0.77005 -0.76843 -0.75983 -0.74530 -0.71162 -0.70044 -0.69388 -0.67426 -0.64953 -0.61371 -0.59707 -0.59061 -0.58936 -0.51486 -0.42712 -0.39386 -0.35151 -0.34460 -0.32078 -0.26229 -0.19733 -0.18796 -0.17688 -0.16116 -0.14274 -0.13764 -0.13741 -0.12855 -0.11489 -0.09428 -0.09174 -0.05540 -0.04777 -0.03695 -0.01534 -0.00576 0.00350 0.01805 0.03560 0.08769 0.12956 0.13542 0.15519 0.16455 0.17848 0.19154 0.19308 0.19857 0.20476 0.21946 0.22166 0.22814 0.24198 0.24918 0.26586 0.26862 0.27006 0.28757 0.28859 0.29080 0.29938 0.30250 0.31311 0.31653 0.33141 0.36236 0.37326 0.38023 0.39058 0.40468 0.44761 0.46681 0.47729 0.49445 0.49806 0.49875 0.51167 0.52384 0.52819 0.53516 0.56844 0.57536 0.57584 0.59123 0.59733 0.62746 0.64809 0.67850 0.70625 0.72734 0.73332 0.74545 0.79656 0.80389 0.84792 0.86505 0.87989 0.88123 0.91523 0.92309 0.94722 0.95665 0.96161 0.99802 1.00017 1.00203 1.01034 1.05888 1.06210 1.06888 1.09751 1.11963 1.14343 1.15050 1.19121 1.20608 1.27491 1.33267 1.34119 1.38845 1.40858 1.42701 1.44196 1.44314 1.45200 1.46987 1.49811 1.51251 1.52183 1.54654 1.55165 1.56095 1.56994 1.58353 1.59792 1.61568 1.61675 1.65830 1.69945 1.71009 1.73207 1.75813 1.79987 1.82089 1.84815 1.86515 1.88372 1.88498 1.90474 1.91918 1.92652 1.94456 1.97071 2.00105 2.00848 2.05036 2.06871 2.07008 2.09590 2.10953 2.11673 2.12222 2.13961 2.14592 2.20856 2.22514 2.23543 2.24795 2.25407 2.25829 2.26789 2.30021 2.31305 2.34461 2.34784 2.37727 2.38397 2.39815 2.42144 2.43798 2.46789 2.49261 2.55120 2.56864 2.66738 2.70038 2.73644 2.75466 2.82602 2.85709 2.92113 2.92624 2.97438 3.02013 3.09682 3.12977 3.24668 3.31925 3.49497 3.71650 3.75446 3.77498 3.79127 3.80712 3.81810 3.88465 4.02545 4.05191 4.05537 4.14418 4.16866 4.38232 4.54199 1-A. Mulliken charges: 1 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 -0.039760 0.002367 0.259059 0.254826 0.015212 0.132524 0.137552 -0.036975 0.093545 -0.009787 0.123498 -0.055946 -0.032590 0.231703 0.237894 0.247191 0.233717 0.223211 0.223294 0.231683 -0.472219 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3975 2.2096 -0.0000 3.2604 6.7895 -40.8661 -74.7113 -0.4509 0.0006 0.0014 43.0521 -4.6034 -38.4487 -0.4509 0.0006 0.0014 91.7513 14.3308 0.0003 1.6276 -2.6634 0.0118 0.2775 -1.0345 0.0000 -0.0005 -1611.8152 -482.9386 -72.2764 -7.3681 -0.0147 -3.2695 0.0079 0.0015 0.0012 -335.8953 -466.4802 -127.7583 0.0058 0.0024 0.0498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -553.511385 6.293E-9 1.166E-4 23.1416814,5.4432786,-28.5849601,15.3506528,0.1609148,-0.0330734 C01 [X(C13H7N1)] 0.3702195 1.2281538 -0.001973 0.000061332 -0.000023023 -0.000009964 -0.000074032 -0.000057593 0.000011149 0.000096999 0.000046001 0.000041026 0.000153595 0.000086698 -0.000049735 -0.000012130 -0.000240537 0.000227617 0.000076586 0.000151839 -0.000087560 -0.000186581 -0.000272234 -0.000083809 0.000188931 0.000232222 0.000223443 -0.000236953 -0.000108131 -0.000051552 0.000111894 0.000222412 -0.000054885 -0.000165662 -0.000125857 0.000016993 0.000321405 0.000096080 0.000008486 -0.000217070 0.000118546 -0.000008012 -0.000019245 0.000019678 0.000001623 -0.000003309 0.000020732 0.000000327 0.000006445 0.000025993 -0.000059749 0.000019427 -0.000003260 -0.000062528 0.000015452 -0.000025858 0.000005354 -0.000040458 -0.000039029 0.000000212 0.000022447 -0.000039827 0.000001756 -0.000119074 -0.000084852 -0.000070193 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:1.6546,1.6677,-.0011;.9142,.4579,-.0007;-.5021,.4912,-.0064;-2.4929,-.7099,-.0111;-3.1018,-2.0186,-.0103;-4.4829,-1.8926,-.0147;-5.167,-.8526,-.0203;-4.7193,.4742,-.0236;-3.2984,.5158,-.0177;-2.6003,1.7482,-.0181;-1.1887,1.7576,-.0126;-.4324,2.9426,-.0129;.993,2.8886,-.007;2.74,1.6316,.0033;1.4115,-.5087,.0039;-2.4992,-2.9232,-.0049;-5.3433,1.3646,-.0279;-3.1538,2.6856,-.0229;-.9284,3.9106,-.0175;1.5564,3.8172,-.0074;-1.1511,-.6881,-.0055; Gaussian 16 GINC-AMBITE ZGHIDA acridine-H2.b1.q2.m1 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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:1.6546,1.6677,-.0011;.9142,.4579,-.0007;-.5021,.4912,-.0064;-2.4929,-.7099,-.0111;-3.1018,-2.0186,-.0103;-4.4829,-1.8926,-.0147;-5.167,-.8526,-.0203;-4.7193,.4742,-.0236;-3.2984,.5158,-.0177;-2.6003,1.7482,-.0181;-1.1887,1.7576,-.0126;-.4324,2.9426,-.0129;.993,2.8885,-.007;2.74,1.6316,.0033;1.4115,-.5087,.0039;-2.4992,-2.9232,-.0049;-5.3433,1.3646,-.0279;-3.1538,2.6856,-.0229;-.9284,3.9106,-.0175;1.5564,3.8172,-.0074;-1.1511,-.6881,-.0055; acridine-H2.b1.q2.m1 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 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 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 9 17 10 11 18 12 13 19 20 1.4184 1.3886 1.086 1.4166 1.0871 1.4406 1.346 1.4435 1.4667 1.342 1.3869 1.0869 1.2449 1.4003 1.4214 1.0873 1.4165 1.4116 1.0886 1.4057 1.4265 1.0877 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 9 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 7 8 8 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 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.0808 119.56 120.3592 120.1191 121.3072 118.5737 119.8108 117.4784 122.7108 121.7355 115.8789 122.3856 109.7362 121.3788 128.8848 128.5498 128.0152 110.3259 126.328 123.346 121.6372 117.1525 121.2103 119.914 119.9069 120.1792 118.0817 118.9894 122.9289 120.376 120.3239 119.3 120.6238 120.3052 119.071 119.7554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 5 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 7 7 8 8 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 7 8 8 9 9 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 7 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0028 -179.9994 179.9991 0.0025 0.0005 -179.9984 179.9985 -0.0004 0.0023 -179.9876 179.999 0.009 -179.9969 0.0006 -0.0076 179.9899 -179.9835 0.0269 -0.0854 -179.967 179.9224 0.0408 0.0048 -179.9916 179.9965 0.0001 179.9692 -0.023 0.0946 179.9647 -0.0105 -0.0797 -179.9515 0.0753 -179.9285 179.9517 -0.0521 0.0191 179.999 -179.9774 0.0026 -0.0157 179.9869 -179.9956 0.007 -0.0029 -179.9996 179.9945 -0.0022 0.0024 -179.9987 179.9991 -0.002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00348 0.01118 0.01189 0.01237 0.01398 0.01452 0.01628 0.01753 0.02207 0.02368 0.02515 0.02568 0.02633 0.02807 0.02902 0.03005 0.03217 0.04801 0.06204 0.09352 0.10916 0.11267 0.11588 0.12099 0.12534 0.12746 0.14613 0.17647 0.18075 0.18904 0.19662 0.19878 0.20206 0.21617 0.23927 0.24282 0.30434 0.30897 0.34204 0.35648 0.35721 0.35957 0.36198 0.36258 0.36453 0.36527 0.36547 0.36650 0.36779 0.40750 0.42721 0.44257 0.46525 0.47427 0.48867 0.53310 0.83668 Angle between quadratic step and forces= 31.71 degrees. 1 2 0.00049683 0.00000054 0.00000080 0.00000026 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 2.68046 2.62399 2.05222 2.67708 2.05424 2.72237 2.54365 2.72779 2.77167 2.53599 2.62082 2.05391 2.35249 2.64616 2.68615 2.05479 2.67672 2.66759 2.05721 2.65640 2.69567 2.05542 2.05255 2.09581 2.08672 2.10066 2.09647 2.11721 2.06950 2.09109 2.05038 2.14171 2.12469 2.02247 2.13603 1.91526 2.11846 2.24946 2.24362 2.23429 1.92555 2.20484 2.15279 2.12297 2.04470 2.11552 2.09289 2.09277 2.09752 2.06092 2.07676 2.14551 2.10096 2.10005 2.08218 2.10528 2.09972 2.07818 2.09013 -0.00005 -3.14158 3.14158 0.00004 0.00001 -3.14156 3.14157 -0.00001 0.00004 -3.14138 3.14157 0.00016 -3.14154 0.00001 -0.00013 3.14142 -3.14130 0.00047 -0.00149 -3.14102 3.14024 0.00071 0.00008 -3.14145 3.14153 0.00000 3.14106 -0.00040 0.00165 3.14098 -0.00018 -0.00139 -3.14075 0.00131 -3.14034 3.14075 -0.00091 0.00033 3.14158 -3.14120 0.00005 -0.00027 3.14136 -3.14152 0.00012 -0.00005 -3.14159 3.14150 -0.00004 0.00004 -3.14157 3.14158 -0.00003 0.00005 0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00007 0.00011 0.00008 -0.00008 0.00001 -0.00002 -0.00000 0.00024 -0.00010 -0.00001 0.00017 -0.00006 -0.00003 0.00013 -0.00018 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00007 0.00002 0.00006 0.00012 -0.00010 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00007 0.00004 -0.00002 -0.00003 0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00003 0.00006 -0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00007 0.00004 0.00000 0.00007 -0.00003 -0.00007 -0.00006 0.00004 0.00004 -0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 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 0.00048 0.00019 -0.00004 -0.00069 -0.00007 -0.00010 0.00076 0.00108 0.00039 -0.00087 -0.00076 -0.00005 -0.00000 0.00143 -0.00100 -0.00005 0.00106 -0.00073 -0.00009 0.00091 -0.00107 -0.00003 -0.00008 0.00029 -0.00006 -0.00023 -0.00008 -0.00021 0.00030 -0.00004 0.00015 -0.00011 -0.00022 -0.00005 0.00026 -0.00088 0.00001 0.00087 0.00213 -0.00195 0.00057 -0.00051 -0.00005 0.00036 -0.00029 -0.00007 -0.00012 -0.00016 0.00027 0.00031 -0.00004 -0.00026 0.00020 -0.00082 0.00062 -0.00033 -0.00032 0.00065 -0.00005 0.00005 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00022 0.00002 -0.00016 -0.00005 -0.00001 0.00013 0.00018 -0.00029 -0.00047 0.00149 -0.00057 0.00136 -0.00071 -0.00009 -0.00015 0.00006 -0.00000 0.00054 0.00040 -0.00165 0.00061 0.00018 0.00139 -0.00085 -0.00131 -0.00125 0.00085 0.00091 -0.00033 0.00002 -0.00039 -0.00004 0.00027 0.00023 -0.00008 -0.00012 0.00005 -0.00001 0.00010 0.00004 -0.00004 -0.00002 0.00002 0.00004 0.00048 0.00019 -0.00004 -0.00069 -0.00007 -0.00010 0.00076 0.00108 0.00039 -0.00087 -0.00076 -0.00005 -0.00000 0.00143 -0.00100 -0.00005 0.00106 -0.00073 -0.00009 0.00091 -0.00107 -0.00003 -0.00008 0.00029 -0.00006 -0.00023 -0.00008 -0.00021 0.00030 -0.00004 0.00015 -0.00011 -0.00022 -0.00005 0.00026 -0.00088 0.00001 0.00087 0.00213 -0.00195 0.00057 -0.00051 -0.00005 0.00035 -0.00029 -0.00006 -0.00012 -0.00016 0.00027 0.00031 -0.00004 -0.00026 0.00020 -0.00082 0.00062 -0.00033 -0.00032 0.00065 -0.00005 0.00005 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00022 0.00002 -0.00016 -0.00005 -0.00001 0.00013 0.00018 -0.00029 -0.00047 0.00149 -0.00057 0.00135 -0.00071 -0.00009 -0.00015 0.00006 -0.00000 0.00054 0.00040 -0.00165 0.00061 0.00018 0.00139 -0.00085 -0.00131 -0.00125 0.00085 0.00091 -0.00033 0.00002 -0.00039 -0.00004 0.00027 0.00023 -0.00008 -0.00012 0.00005 -0.00001 0.00010 0.00004 -0.00004 -0.00002 0.00002 0.00004 2.68094 2.62418 2.05218 2.67639 2.05417 2.72227 2.54442 2.72887 2.77207 2.53512 2.62006 2.05386 2.35249 2.64759 2.68514 2.05474 2.67778 2.66686 2.05712 2.65731 2.69460 2.05539 2.05247 2.09609 2.08666 2.10043 2.09639 2.11700 2.06980 2.09106 2.05053 2.14160 2.12447 2.02242 2.13629 1.91438 2.11847 2.25034 2.24575 2.23233 1.92612 2.20433 2.15274 2.12332 2.04441 2.11545 2.09277 2.09261 2.09780 2.06122 2.07671 2.14525 2.10116 2.09923 2.08279 2.10496 2.09940 2.07883 2.09007 -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 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 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000050 0.001586 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.446706e-06 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 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 9 17 10 11 18 12 13 19 20 1.4184 1.3886 1.086 1.4166 1.0871 1.4406 1.346 1.4435 1.4667 1.342 1.3869 1.0869 1.2449 1.4003 1.4214 1.0873 1.4165 1.4116 1.0886 1.4057 1.4265 1.0877 1.0862 -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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 6 7 7 9 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 7 8 8 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 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.0808 119.56 120.3592 120.1191 121.3072 118.5737 119.8108 117.4784 122.7108 121.7355 115.8789 122.3856 109.7362 121.3788 128.8848 128.5498 128.0152 110.3259 126.328 123.346 121.6372 117.1525 121.2103 119.914 119.9069 120.1792 118.0817 118.9894 122.9289 120.376 120.3239 119.3 120.6238 120.3052 119.071 119.7554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 5 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 7 7 8 8 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 7 8 8 9 9 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 7 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0028 -179.9994 179.9991 0.0025 0.0005 -179.9984 179.9985 -0.0004 0.0023 180.0124 179.999 0.009 -179.9969 0.0006 -0.0076 -180.0101 180.0165 0.0269 -0.0854 -179.967 179.9224 0.0408 0.0048 180.0084 179.9965 0.0001 -180.0308 -0.023 0.0946 179.9647 -0.0105 -0.0797 180.0485 0.0753 -179.9285 -180.0483 -0.0521 0.0191 -180.001 -179.9774 0.0026 -0.0157 -180.0131 180.0044 0.007 -0.0029 180.0004 179.9945 -0.0022 0.0024 -179.9987 -180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 45 746.9917255160 21 21 21 1.00e+00 60 F 0.000000 1.418440 0.000000 2.456731 1.416650 0.000000 4.780635 3.601614 2.325030 0.000000 6.017660 4.718141 3.613519 1.443485 0.000000 7.095427 5.886710 4.639990 2.314986 1.386880 0.000000 7.272333 6.220818 4.854648 2.677972 2.371722 1.244883 0.000000 6.484688 5.633504 4.217257 2.521688 2.971635 2.378595 1.400290 0.000000 5.085248 4.213041 2.796493 1.466707 2.542074 2.683936 2.316059 1.421449 0.000000 4.255635 3.743854 2.445944 2.460447 3.800121 4.098818 3.654132 2.472553 1.416462 0.000000 2.844700 2.472133 1.440617 2.790976 4.233234 4.916963 4.758234 3.756675 2.448136 1.411627 0.000000 2.445597 2.826159 2.452404 4.193551 5.633755 6.307601 6.067957 4.946757 3.755459 2.475086 1.405705 0.000000 1.388554 2.431963 2.825387 5.010011 6.391241 7.269509 7.207140 6.201620 4.903768 3.769911 2.457406 1.426488 0.000000 1.085987 2.170533 3.436794 5.732825 6.888412 8.036811 8.288084 7.548549 6.140672 5.341534 3.930686 3.432618 2.152150 0.000000 2.190002 1.087055 2.159095 3.909570 4.759141 6.054693 6.587539 6.209112 4.820127 4.603093 3.449285 3.913033 3.422976 2.519108 0.000000 6.191117 4.804396 3.955508 2.213321 1.086881 2.235459 3.377120 4.058458 3.530650 4.672509 4.860805 6.219206 6.780231 6.942221 4.595948 0.000000 7.004516 6.322889 4.919437 3.525433 4.058475 3.368992 2.224216 1.087348 2.214060 2.769777 4.173227 5.158224 6.517079 8.087749 7.009835 5.145353 0.000000 4.914960 4.638040 3.441993 3.459234 4.704582 4.767311 4.070918 2.709505 2.174659 1.088631 2.173216 2.733476 4.151799 5.987293 5.571915 5.646897 2.557206 0.000000 3.420880 3.913630 3.445906 4.878146 6.315022 6.805303 6.376067 5.116638 4.140273 2.733310 2.168632 1.087682 2.176359 4.318674 5.000589 7.011974 5.096459 2.540256 0.000000 2.151727 3.420174 3.911492 6.073786 7.466957 8.311157 8.186060 7.110562 5.871013 4.643106 3.431785 2.172627 1.086165 2.485518 4.328379 7.866388 7.322679 4.844195 2.486540 0.000000 3.663548 2.361873 1.346044 1.341987 2.361268 3.542890 4.019343 3.752752 2.461841 2.834763 2.446022 3.701113 4.170075 4.530034 2.568851 2.610161 4.667854 3.923390 4.604077 5.256228 0.000000 C13H7N(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:3.5017,-.7618,.0001;2.249,-1.4271,0;1.0464,-.6784,0;-1.2785,-.7003,-.0002;-2.4683,-1.5177,-.0007;-3.5935,-.707,.0008;-3.6538,.5364,.0007;-2.5937,1.4512,-.0007;-1.349,.7647,-.0003;-.1212,1.4709,.0001;1.0991,.7613,0;2.3528,1.3971,.0001;3.5528,.6258,.0001;4.4179,-1.3448,.0001;2.1858,-2.5124,0;-2.4093,-2.603,-.0001;-2.6783,2.5353,0;-.1212,2.5595,0;2.4179,2.4828,.0001;4.51,1.139,.0002;-.112,-1.3638,.0001; 2.1517654 0.4917281 0.4002596 1 -553.511385030 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 ints in memory in canonical form, NReq=462680052. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.36D-14 1.52D-09 XBig12= 2.40D+03 3.99D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.36D-14 1.52D-09 XBig12= 3.59D+02 3.07D+00. 63 vectors produced by pass 2 Test12= 1.36D-14 1.52D-09 XBig12= 5.15D+00 3.99D-01. 63 vectors produced by pass 3 Test12= 1.36D-14 1.52D-09 XBig12= 2.16D-02 2.02D-02. 63 vectors produced by pass 4 Test12= 1.36D-14 1.52D-09 XBig12= 3.97D-05 8.31D-04. 61 vectors produced by pass 5 Test12= 1.36D-14 1.52D-09 XBig12= 4.20D-08 2.53D-05. 20 vectors produced by pass 6 Test12= 1.36D-14 1.52D-09 XBig12= 4.06D-11 7.66D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.52D-09 XBig12= 3.36D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 399 with 66 vectors. Isotropic polarizability for W= 0.000000 164.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4879S 2020-01-30T17:06:23.000 -14.71134 -10.59254 -10.58969 -10.58699 -10.58630 -10.57776 -10.57169 -10.56652 -10.56541 -10.55728 -10.55132 -10.54775 -10.54689 -10.54234 -1.30740 -1.21386 -1.19894 -1.15472 -1.11174 -1.09284 -1.06870 -1.00596 -0.96871 -0.95711 -0.94409 -0.87876 -0.86990 -0.84517 -0.80570 -0.80219 -0.78729 -0.78401 -0.77005 -0.76843 -0.75983 -0.74530 -0.71162 -0.70044 -0.69388 -0.67426 -0.64953 -0.61371 -0.59707 -0.59061 -0.58936 -0.51486 -0.42712 -0.39386 -0.35151 -0.34460 -0.32078 -0.26229 -0.19733 -0.18796 -0.17688 -0.16116 -0.14274 -0.13764 -0.13741 -0.12855 -0.11489 -0.09428 -0.09174 -0.05539 -0.04777 -0.03695 -0.01534 -0.00576 0.00350 0.01805 0.03560 0.08769 0.12956 0.13542 0.15519 0.16455 0.17848 0.19154 0.19308 0.19857 0.20476 0.21946 0.22166 0.22814 0.24198 0.24918 0.26586 0.26862 0.27006 0.28757 0.28859 0.29080 0.29938 0.30250 0.31311 0.31653 0.33141 0.36236 0.37326 0.38023 0.39058 0.40468 0.44761 0.46681 0.47729 0.49445 0.49806 0.49875 0.51167 0.52384 0.52819 0.53516 0.56844 0.57536 0.57584 0.59123 0.59733 0.62746 0.64809 0.67850 0.70625 0.72734 0.73332 0.74545 0.79656 0.80389 0.84792 0.86505 0.87989 0.88123 0.91523 0.92309 0.94722 0.95665 0.96161 0.99802 1.00017 1.00203 1.01034 1.05888 1.06210 1.06888 1.09751 1.11963 1.14343 1.15050 1.19121 1.20608 1.27491 1.33267 1.34119 1.38845 1.40858 1.42701 1.44196 1.44313 1.45200 1.46987 1.49811 1.51251 1.52183 1.54654 1.55165 1.56095 1.56995 1.58353 1.59792 1.61568 1.61675 1.65830 1.69945 1.71009 1.73207 1.75813 1.79987 1.82089 1.84815 1.86515 1.88372 1.88498 1.90474 1.91918 1.92652 1.94456 1.97071 2.00105 2.00848 2.05036 2.06871 2.07008 2.09590 2.10953 2.11673 2.12222 2.13961 2.14592 2.20856 2.22514 2.23543 2.24795 2.25407 2.25829 2.26789 2.30021 2.31305 2.34461 2.34784 2.37727 2.38397 2.39815 2.42144 2.43798 2.46789 2.49261 2.55120 2.56864 2.66738 2.70038 2.73644 2.75466 2.82602 2.85709 2.92113 2.92624 2.97438 3.02013 3.09682 3.12977 3.24668 3.31925 3.49497 3.71650 3.75446 3.77498 3.79127 3.80712 3.81810 3.88465 4.02545 4.05191 4.05537 4.14418 4.16866 4.38232 4.54199 1-A. Mulliken charges: 1 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 -0.039758 0.002369 0.259060 0.254826 0.015212 0.132524 0.137551 -0.036976 0.093545 -0.009788 0.123497 -0.055945 -0.032591 0.231703 0.237894 0.247191 0.233717 0.223211 0.223293 0.231683 -0.472219 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 C C C C C C C C C C C C C N 0.191945 0.240263 0.259060 0.254826 0.262402 0.132524 0.137551 0.196741 0.093545 0.213424 0.123497 0.167348 0.199092 -0.472219 2.00000 311.208 -0.239 140.286 0.005 0.001 42.336 971.681 -3.674 323.267 0.066 0.003 68.976 -4.5892 -2.3879 -0.0007 -0.0005 0.0009 2.7532 87.2700 120.7945 216.8270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.2699 120.7944 216.8270 249.2434 265.9639 286.9612 355.9523 376.5558 404.0685 417.1929 438.4733 445.0980 478.7033 538.4561 583.5686 610.8735 662.8513 731.4725 750.0272 754.3648 788.4793 830.8257 871.9337 914.4649 920.1070 931.1717 994.0650 1024.5495 1040.3551 1046.5779 1059.3771 1081.8568 1124.1294 1209.2356 1241.5763 1250.1174 1280.7374 1283.7222 1300.6258 1343.9699 1355.3006 1406.6498 1426.7072 1445.7483 1471.5518 1506.0546 1531.5586 1562.4059 1597.4238 2047.7512 3194.6201 3203.5410 3210.0798 3216.6257 3221.0394 3224.3824 3228.7345 6.9018 4.0248 6.0442 5.1755 2.8537 5.9836 2.5389 7.6253 7.5575 2.9194 6.0937 2.6139 4.0126 7.7898 7.7562 7.8421 4.3860 6.1029 6.0134 1.9957 1.8650 4.4821 1.6346 6.1428 1.5873 1.5294 1.5297 1.4927 2.3028 1.4450 2.4638 2.3583 3.0506 1.1222 1.7576 2.2526 2.4358 1.7866 2.9428 2.9970 3.4284 2.8479 8.9750 2.1100 3.8190 2.9839 4.7436 4.9500 4.3478 11.3594 1.0946 1.0937 1.0961 1.0931 1.0938 1.0972 1.0988 0.0310 0.0346 0.1674 0.1894 0.1189 0.2903 0.1895 0.6370 0.7270 0.2994 0.6903 0.3051 0.5418 1.3307 1.5563 1.7242 1.1354 1.9239 1.9931 0.6691 0.6832 1.8228 0.7322 3.0265 0.7918 0.7813 0.8906 0.9232 1.4685 0.9325 1.6291 1.6263 2.2713 0.9668 1.5963 2.0741 2.3540 1.7347 2.9330 3.1895 3.7103 3.3201 10.7636 2.5985 4.8724 3.9877 6.5559 7.1194 6.5367 28.0648 6.5816 6.6132 6.6549 6.6635 6.6864 6.7209 6.7488 2.1921 0.0038 0.9554 0.6349 2.0914 0.9787 14.8433 10.7602 1.0380 0.1356 20.2867 4.2119 0.1861 41.5270 6.5187 2.8872 0.6220 6.9487 32.5285 11.3509 37.2052 60.8793 1.6552 9.1409 3.6485 9.7602 8.2439 2.3085 20.3325 0.1673 46.8967 1.0293 22.9407 11.9607 254.1283 19.5312 78.9256 30.2276 3.4079 6.9248 79.4508 87.2848 19.0148 96.1684 230.4931 77.4118 67.1708 78.2739 71.1939 54.3426 6.3008 8.0753 21.5835 0.9065 28.1406 36.7081 44.9354 -0.00 0.00 0.25 -0.00 0.00 -0.02 -0.00 -0.00 -0.19 -0.00 0.00 -0.16 -0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 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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:1.6546,1.6677,-.0011;.9142,.4579,-.0007;-.5021,.4912,-.0064;-2.4929,-.7099,-.0111;-3.1018,-2.0186,-.0103;-4.4829,-1.8926,-.0147;-5.167,-.8526,-.0203;-4.7193,.4742,-.0236;-3.2984,.5158,-.0177;-2.6003,1.7482,-.0181;-1.1887,1.7576,-.0126;-.4324,2.9426,-.0129;.993,2.8886,-.007;2.74,1.6316,.0033;1.4115,-.5087,.0039;-2.4992,-2.9232,-.0049;-5.3433,1.3646,-.0279;-3.1538,2.6856,-.0229;-.9284,3.9106,-.0175;1.5564,3.8172,-.0074;-1.1511,-.6881,-.0055; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 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:1.6546,1.6677,-.0011;.9142,.4579,-.0007;-.5021,.4912,-.0064;-2.4929,-.7099,-.0111;-3.1018,-2.0186,-.0103;-4.4829,-1.8926,-.0147;-5.167,-.8526,-.0203;-4.7193,.4742,-.0236;-3.2984,.5158,-.0177;-2.6003,1.7482,-.0181;-1.1887,1.7576,-.0126;-.4324,2.9426,-.0129;.993,2.8885,-.007;2.74,1.6316,.0033;1.4115,-.5087,.0039;-2.4992,-2.9232,-.0049;-5.3433,1.3646,-.0279;-3.1538,2.6856,-.0229;-.9284,3.9106,-.0175;1.5564,3.8172,-.0074;-1.1511,-.6881,-.0055; chk=acridine-H2.b1.q2.m1.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.b1.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.b1.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 45 746.9917255160 21 21 21 1.00e+00 60 F 0.000000 1.418440 0.000000 2.456731 1.416650 0.000000 4.780635 3.601614 2.325030 0.000000 6.017660 4.718141 3.613519 1.443485 0.000000 7.095427 5.886710 4.639990 2.314986 1.386880 0.000000 7.272333 6.220818 4.854648 2.677972 2.371722 1.244883 0.000000 6.484688 5.633504 4.217257 2.521688 2.971635 2.378595 1.400290 0.000000 5.085248 4.213041 2.796493 1.466707 2.542074 2.683936 2.316059 1.421449 0.000000 4.255635 3.743854 2.445944 2.460447 3.800121 4.098818 3.654132 2.472553 1.416462 0.000000 2.844700 2.472133 1.440617 2.790976 4.233234 4.916963 4.758234 3.756675 2.448136 1.411627 0.000000 2.445597 2.826159 2.452404 4.193551 5.633755 6.307601 6.067957 4.946757 3.755459 2.475086 1.405705 0.000000 1.388554 2.431963 2.825387 5.010011 6.391241 7.269509 7.207140 6.201620 4.903768 3.769911 2.457406 1.426488 0.000000 1.085987 2.170533 3.436794 5.732825 6.888412 8.036811 8.288084 7.548549 6.140672 5.341534 3.930686 3.432618 2.152150 0.000000 2.190002 1.087055 2.159095 3.909570 4.759141 6.054693 6.587539 6.209112 4.820127 4.603093 3.449285 3.913033 3.422976 2.519108 0.000000 6.191117 4.804396 3.955508 2.213321 1.086881 2.235459 3.377120 4.058458 3.530650 4.672509 4.860805 6.219206 6.780231 6.942221 4.595948 0.000000 7.004516 6.322889 4.919437 3.525433 4.058475 3.368992 2.224216 1.087348 2.214060 2.769777 4.173227 5.158224 6.517079 8.087749 7.009835 5.145353 0.000000 4.914960 4.638040 3.441993 3.459234 4.704582 4.767311 4.070918 2.709505 2.174659 1.088631 2.173216 2.733476 4.151799 5.987293 5.571915 5.646897 2.557206 0.000000 3.420880 3.913630 3.445906 4.878146 6.315022 6.805303 6.376067 5.116638 4.140273 2.733310 2.168632 1.087682 2.176359 4.318674 5.000589 7.011974 5.096459 2.540256 0.000000 2.151727 3.420174 3.911492 6.073786 7.466957 8.311157 8.186060 7.110562 5.871013 4.643106 3.431785 2.172627 1.086165 2.485518 4.328379 7.866388 7.322679 4.844195 2.486540 0.000000 3.663548 2.361873 1.346044 1.341987 2.361268 3.542890 4.019343 3.752752 2.461841 2.834763 2.446022 3.701113 4.170075 4.530034 2.568851 2.610161 4.667854 3.923390 4.604077 5.256228 0.000000 C13H7N(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:3.5017,-.7618,.0001;2.249,-1.4271,0;1.0464,-.6784,0;-1.2785,-.7003,-.0002;-2.4683,-1.5177,-.0007;-3.5935,-.707,.0008;-3.6538,.5364,.0007;-2.5937,1.4512,-.0007;-1.349,.7647,-.0003;-.1212,1.4709,.0001;1.0991,.7613,0;2.3528,1.3971,.0001;3.5528,.6258,.0001;4.4179,-1.3448,.0001;2.1858,-2.5124,0;-2.4093,-2.603,-.0001;-2.6783,2.5353,0;-.1212,2.5595,0;2.4179,2.4828,.0001;4.51,1.139,.0002;-.112,-1.3638,.0001; 2.1517654 0.4917281 0.4002596 14 -553.659920137 PT14495S 2020-01-30T17:36:40.000 -14.68946 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3.75675 3.77775 3.79355 3.80554 3.84947 3.86071 3.86095 3.88186 3.91964 3.93477 3.94673 3.95760 4.00219 4.00730 4.01267 4.03516 4.03609 4.05548 4.07971 4.09596 4.10108 4.10737 4.13684 4.14279 4.16382 4.16717 4.17461 4.21508 4.22448 4.23315 4.25123 4.28429 4.29331 4.33268 4.34920 4.36021 4.38656 4.41479 4.44229 4.44588 4.46953 4.49670 4.49776 4.51821 4.53227 4.59826 4.60280 4.64731 4.65048 4.67170 4.70079 4.71433 4.76420 4.84641 4.90131 4.90363 4.96155 5.00395 5.11590 5.17369 5.29075 5.34759 5.38864 5.40182 5.48724 5.48968 5.56213 5.61579 5.66251 5.69942 5.97689 6.01396 6.07787 6.21921 6.48132 6.71895 6.75759 6.77764 6.81971 6.82366 6.83441 6.84641 6.85636 6.87153 6.88526 6.89512 6.90547 6.92582 6.95333 6.99705 7.01990 7.02233 7.04677 7.05741 7.05885 7.12161 7.12568 7.14927 7.15599 7.16797 7.17548 7.17938 7.19191 7.24107 7.24332 7.24346 7.26540 7.28483 7.30194 7.30964 7.32101 7.33982 7.37548 7.43736 7.48123 7.50013 7.51897 7.55066 7.57862 7.60732 7.61697 7.64966 7.69261 7.71375 7.74679 7.76882 7.85279 7.88104 7.88640 7.91783 7.92748 7.97682 8.00333 8.07430 8.07583 8.08072 8.08325 8.09470 8.09842 8.11206 8.11381 8.14426 8.15578 8.21607 8.23338 8.28429 8.30897 8.33276 8.39660 8.40338 8.46616 8.63125 8.95083 8.99402 9.14209 9.22702 9.29267 9.35649 9.35903 9.37368 9.49727 10.02190 10.15341 10.34876 10.88454 11.11972 24.09355 24.54268 24.71563 24.85020 24.93101 25.11887 25.26486 25.31301 25.35451 25.38741 25.46158 25.62637 26.18628 35.94874 1-A. Mulliken charges: 1 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 0.009683 0.506741 -0.343384 -0.334021 0.214023 0.391493 -0.053879 0.041477 0.697272 0.628031 0.518548 0.215183 -0.220821 0.106860 0.109751 0.117234 0.085964 0.061015 0.086256 0.107884 -0.945307 2.00000 2.4248 2.1974 -0.0001 3.2724 7.0752 -41.1985 -75.4799 -0.4531 0.0005 0.0014 43.6096 -4.6641 -38.9455 -0.4531 0.0005 0.0014 93.4037 14.5938 -0.0003 1.5873 -2.7374 0.0133 0.8750 -0.9558 -0.0007 -0.0003 -1622.0557 -488.2154 -77.4434 -7.5801 -0.0212 -3.3925 0.0082 0.0033 0.0014 -337.5466 -473.3471 -129.8057 0.0048 0.0048 -0.0091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AMBITE ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.b1.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-553.6599201 RMSD=3.717e-09 Dipole=0.3819176,1.2294887,-0.0019464 Quadrupole=23.4387278,5.5155698,-28.9542977,15.5510689,0.1629704,-0.0335602 PG=C01 [X(C13H7N1)] 0 1.6545843976 1.6677267024 -0.0010647332 0 0.9141594482 0.4578748493 -0.0007181266 0 -0.5020871943 0.4911775099 -0.0064026506 0 -2.4928795583 -0.7098585769 -0.0110851434 0 -3.1017629872 -2.018640583 -0.0103349037 0 -4.4829003361 -1.8926364157 -0.0146694279 0 -5.1670282158 -0.8526019007 -0.0203303117 0 -4.7192748172 0.4741679306 -0.0236384283 0 -3.2984485112 0.5158023033 -0.0177200596 0 -2.6002554958 1.7482348733 -0.0180723459 0 -1.1886702973 1.7576465824 -0.0125898559 0 -0.4324096015 2.9425833437 -0.0128669976 0 0.9930425079 2.8885502337 -0.0070386217 0 2.7399619028 1.631604315 0.0033354877 0 1.4114852149 -0.5087351865 0.0039160829 0 -2.4991672516 -2.9231618178 -0.0048684648 0 -5.3433187639 1.36460396 -0.0278569617 0 -3.1537641646 2.685636758 -0.0229002554 0 -0.9283766813 3.910595516 -0.0174754611 0 1.5563884805 3.8172029224 -0.0073506102 0 -1.1510807259 -0.6880767492 -0.0055192112