Gaussian 16 GINC-BELVIS18 ZGHIDA acridine-H.a.q2.m2 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 46 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C13H8N)] C1[X(C13H8N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/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;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H.a.q2.m2.gjf-173052/Gau-14078.inp" -scrdir="/temporal/zghida/acridine-H.a.q2.m2.gjf-173052/" chk=acridine-H.a.q2.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-H.a.q2.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 R24 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 7 16 8 17 9 18 10 11 19 12 13 20 21 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 7 16 16 8 17 17 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 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 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 22 5 5 22 22 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 20 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 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 9 9 9 9 22 22 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 21 -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 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 752.2946235401 22 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01687 0.01696 0.01743 0.01782 0.01810 0.01933 0.01959 0.01988 0.01994 0.02019 0.02101 0.02113 0.02125 0.02143 0.02204 0.02226 0.02328 0.02343 0.13717 0.14761 0.16000 0.16000 0.16001 0.16003 0.16012 0.16186 0.16470 0.18011 0.22037 0.22660 0.23235 0.24251 0.24436 0.24789 0.25187 0.28242 0.33589 0.33630 0.33632 0.33652 0.33678 0.33684 0.33688 0.34128 0.37778 0.38743 0.39469 0.40299 0.40909 0.41696 0.42563 0.43645 0.44421 0.46675 0.49771 0.50250 0.50949 0.53686 0.58605 -3.35698642e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 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 D54 D55 D56 2.64736 2.64759 2.05194 2.71793 2.05274 2.73070 2.51030 2.56899 2.81740 2.52787 2.48924 2.74241 2.05729 2.61231 2.05568 2.67685 2.05232 2.68150 2.63261 2.05668 2.69224 2.66257 2.05418 2.05204 2.10236 2.08657 2.09426 2.09792 2.12255 2.06271 2.08332 2.05498 2.14488 1.79150 2.31604 2.17565 2.54304 1.87147 2.25548 2.15623 2.10538 2.03009 2.14771 2.12218 2.08262 2.07839 2.13281 1.98481 2.16557 2.12385 2.05514 2.10419 2.06499 2.06927 2.14893 2.10610 2.08893 2.08815 2.10740 2.09442 2.08137 2.07219 -0.00003 -3.14159 3.14157 0.00001 -0.00002 3.14158 3.14157 -0.00002 0.00007 -3.14153 -3.14156 0.00003 3.14153 -0.00006 -0.00006 3.14154 -3.14148 0.00011 0.00087 -3.14099 -0.00032 3.14132 3.14151 -0.00002 -3.14133 -0.00006 -0.00084 3.14078 0.00023 -3.14135 -3.14139 0.00021 -0.00002 3.14155 3.14156 -0.00005 0.00009 -3.14157 -3.14149 0.00004 0.00007 -3.14154 -3.14146 0.00011 -0.00004 3.14155 3.14158 -0.00002 0.00001 -3.14156 -3.14158 0.00004 0.00003 -3.14157 -3.14159 -0.00000 0.00007 0.00002 -0.00003 0.00016 -0.00002 -0.00010 0.00009 0.00006 0.00042 -0.00021 0.00009 -0.00033 0.00004 0.00005 -0.00003 -0.00005 0.00000 -0.00014 0.00010 -0.00002 0.00008 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00008 0.00017 -0.00009 -0.00009 0.00020 -0.00013 -0.00006 -0.00006 0.00008 -0.00002 0.00011 -0.00004 -0.00006 -0.00007 -0.00008 0.00015 0.00010 -0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00034 0.00006 0.00009 -0.00061 0.00001 -0.00095 0.00020 -0.00048 0.00246 -0.00010 0.00028 -0.00077 -0.00006 0.00009 0.00005 -0.00044 0.00010 -0.00100 0.00028 0.00006 0.00022 -0.00040 0.00006 0.00003 -0.00013 0.00030 -0.00016 0.00012 -0.00013 0.00001 0.00027 -0.00032 0.00005 0.00001 0.00053 -0.00054 -0.00038 0.00063 0.00009 -0.00072 -0.00002 0.00024 -0.00022 0.00032 -0.00006 -0.00026 -0.00057 -0.00015 0.00072 0.00007 0.00021 -0.00028 0.00043 -0.00023 -0.00020 0.00015 -0.00014 -0.00002 -0.00019 -0.00012 0.00031 0.00014 -0.00004 -0.00000 -0.00000 0.00004 0.00003 0.00004 -0.00001 -0.00000 0.00004 -0.00000 -0.00000 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00010 0.00006 0.00001 -0.00019 -0.00014 -0.00006 0.00004 0.00012 0.00010 -0.00014 0.00018 0.00019 -0.00025 -0.00013 -0.00026 -0.00014 0.00017 0.00023 0.00004 0.00010 0.00006 -0.00003 -0.00001 -0.00009 -0.00003 -0.00009 0.00006 -0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00007 -0.00000 0.00006 -0.00001 -0.00002 -0.00007 -0.00008 0.00035 0.00012 -0.00014 0.00074 -0.00005 0.00021 0.00015 0.00008 0.00027 -0.00064 0.00012 -0.00046 0.00014 0.00005 -0.00012 0.00009 -0.00002 0.00015 0.00004 -0.00006 0.00004 0.00020 -0.00008 -0.00006 -0.00003 0.00004 -0.00001 -0.00012 0.00007 0.00006 -0.00013 0.00038 -0.00025 -0.00040 0.00047 -0.00007 -0.00003 0.00053 -0.00076 0.00023 -0.00049 0.00054 -0.00005 0.00022 -0.00009 -0.00014 0.00016 -0.00034 0.00018 0.00047 -0.00018 -0.00029 -0.00032 0.00022 0.00010 -0.00014 -0.00009 0.00023 0.00020 -0.00012 -0.00008 0.00051 0.00009 -0.00001 0.00004 -0.00006 0.00000 -0.00003 0.00006 0.00002 -0.00013 -0.00004 -0.00003 0.00006 0.00006 0.00007 -0.00003 -0.00002 -0.00027 -0.00018 -0.00051 0.00010 0.00046 0.00032 -0.00008 -0.00022 -0.00041 0.00031 0.00012 0.00016 0.00033 -0.00001 0.00030 -0.00004 -0.00028 -0.00035 0.00008 0.00001 -0.00018 -0.00003 -0.00011 0.00004 -0.00000 0.00012 -0.00014 -0.00002 0.00011 0.00010 -0.00001 -0.00002 0.00002 -0.00007 0.00003 -0.00006 -0.00006 -0.00002 0.00003 0.00007 0.00000 0.00018 -0.00005 0.00013 -0.00003 -0.00074 0.00036 -0.00040 0.00273 -0.00074 0.00039 -0.00123 0.00009 0.00014 -0.00008 -0.00036 0.00007 -0.00085 0.00032 0.00000 0.00025 -0.00020 -0.00002 -0.00004 -0.00016 0.00033 -0.00017 -0.00000 -0.00006 0.00006 0.00014 0.00006 -0.00020 -0.00039 0.00100 -0.00061 -0.00041 0.00116 -0.00068 -0.00049 -0.00051 0.00078 -0.00028 0.00054 -0.00015 -0.00039 -0.00040 -0.00050 0.00090 0.00055 0.00003 -0.00058 0.00012 -0.00001 -0.00010 0.00001 -0.00022 0.00021 0.00002 -0.00024 0.00023 0.00065 0.00005 -0.00001 0.00004 -0.00003 0.00003 0.00000 0.00005 0.00002 -0.00009 -0.00004 -0.00003 0.00002 0.00005 0.00005 -0.00000 -0.00000 -0.00017 -0.00011 -0.00050 -0.00009 0.00032 0.00026 -0.00004 -0.00010 -0.00031 0.00017 0.00031 0.00035 0.00008 -0.00013 0.00004 -0.00018 -0.00011 -0.00012 0.00012 0.00011 -0.00012 -0.00006 -0.00012 -0.00005 -0.00003 0.00003 -0.00008 -0.00003 0.00007 0.00007 0.00001 0.00001 0.00003 -0.00000 0.00003 -0.00000 -0.00007 -0.00005 -0.00004 -0.00001 2.64736 2.64777 2.05190 2.71806 2.05270 2.72996 2.51065 2.56859 2.82013 2.52714 2.48964 2.74117 2.05738 2.61245 2.05560 2.67650 2.05239 2.68064 2.63293 2.05668 2.69250 2.66237 2.05417 2.05200 2.10220 2.08690 2.09409 2.09792 2.12249 2.06278 2.08347 2.05504 2.14468 1.79111 2.31704 2.17503 2.54263 1.87263 2.25480 2.15575 2.10487 2.03088 2.14743 2.12272 2.08247 2.07800 2.13240 1.98431 2.16647 2.12440 2.05517 2.10362 2.06511 2.06926 2.14882 2.10612 2.08871 2.08836 2.10742 2.09418 2.08159 2.07284 0.00002 3.14159 -3.14158 -0.00001 0.00001 3.14159 -3.14157 0.00000 -0.00003 -3.14157 3.14159 0.00005 3.14158 -0.00001 -0.00006 3.14154 3.14153 -0.00001 0.00038 -3.14108 -0.00001 3.14159 3.14147 -0.00012 3.14154 0.00010 -0.00054 3.14114 0.00032 -3.14148 -3.14136 0.00003 -0.00014 3.14143 -3.14151 0.00005 -0.00004 3.14155 3.14158 -0.00001 0.00005 -3.14151 -3.14155 0.00008 0.00004 -3.14156 3.14159 -0.00001 0.00004 -3.14156 -3.14155 0.00004 -0.00004 3.14157 3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000075 0.001607 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.678426e-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 R24 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 7 16 8 17 9 18 10 11 19 12 13 20 21 1.4009 1.401 1.0858 1.4383 1.0863 1.445 1.3284 1.3595 1.4909 1.3377 1.3173 1.4512 1.0887 1.3824 1.0878 1.4165 1.086 1.419 1.3931 1.0883 1.4247 1.409 1.087 1.0859 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 A37 A38 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 7 16 16 8 17 17 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.4561 119.5516 119.9923 120.202 121.6133 118.1847 119.3657 117.7417 122.8926 102.6451 132.6994 124.6554 145.7054 107.2275 129.2294 123.5431 120.6294 116.3159 123.0547 121.5918 119.3253 119.0829 122.2007 113.7211 124.0782 121.6877 117.7509 120.5614 118.3152 118.5603 123.1244 120.6708 119.6871 119.6421 120.745 120.0014 119.2536 118.7279 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D54 D55 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 22 5 5 22 22 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 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 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 9 9 9 9 22 22 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 -0.0017 180.0004 -180.0014 0.0007 -0.0011 179.9994 -180.0015 -0.0009 0.0039 -179.9963 180.0019 0.0017 179.9964 -0.0033 -0.0034 179.9969 180.0063 0.0061 0.0501 -179.9656 -0.0186 179.9847 179.9954 -0.0014 180.0149 -0.0037 -0.0483 179.9537 0.0134 -179.9859 -179.9885 0.0122 -0.0014 179.9976 -180.002 -0.0031 0.0049 180.0013 180.006 0.0023 0.0041 -179.9972 -179.9925 0.0061 -0.0021 -180.0023 179.9993 -0.001 0.0006 -179.998 -179.9992 0.0023 0.0017 180.0012 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.04591 1.06461 1.07707 1.07837 1.08841 1.12324 1.12349 1.18216 1.21496 1.23227 1.27703 1.30854 1.35544 1.39788 1.42759 1.43961 1.45029 1.46519 1.46706 1.48796 1.50512 1.51742 1.53871 1.54873 1.57687 1.59201 1.59820 1.60661 1.60875 1.63527 1.65816 1.65963 1.67000 1.68042 1.72335 1.75086 1.75452 1.78325 1.83129 1.83476 1.87742 1.87754 1.92195 1.94224 1.94954 1.95414 1.98508 2.00767 2.04589 2.05218 2.06431 2.08548 2.10015 2.10132 2.13538 2.13911 2.15167 2.16373 2.17343 2.18497 2.19774 2.20688 2.24884 2.25658 2.25925 2.28709 2.29965 2.30696 2.31555 2.37089 2.38022 2.38859 2.38897 2.41893 2.43180 2.45256 2.47746 2.52677 2.55239 2.62534 2.71839 2.75355 2.77530 2.80279 2.87991 2.90001 2.92626 2.94046 2.97680 2.99395 3.04112 3.11965 3.15382 3.24979 3.39014 3.51088 3.73513 3.75739 3.79630 3.81684 3.82377 3.83698 3.92273 4.04300 4.08401 4.09365 4.19228 4.23831 4.40724 4.55728 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0E-4 -2.0E-4 1.0 -0.6094 0.7928 5.0E-4 0.7928 0.6094 -2.0E-4 -0.0078 -0.0012 0.0091 -1.049 -0.166 1.215 -0.374 -0.059 0.433 -0.35 -0.055 0.405 1 C 13 0.9797 -0.2005 -1.0E-4 0.2005 0.9797 1.0E-4 1.0E-4 -1.0E-4 1.0 -0.1961 -0.1932 0.3893 -26.316 -25.92 52.236 -9.39 -9.249 18.639 -8.778 -8.646 17.424 2 C 13 1.0E-4 -1.0E-4 1.0 -0.1132 0.9936 1.0E-4 0.9936 0.1132 -1.0E-4 -0.0469 0.0156 0.0313 -6.292 2.09 4.202 -2.245 0.746 1.499 -2.099 0.697 1.402 3 C 13 2.0E-4 1.0E-4 1.0 0.3995 0.9167 -2.0E-4 0.9167 -0.3995 -2.0E-4 -0.0336 0.007 0.0266 -4.505 0.939 3.566 -1.607 0.335 1.272 -1.503 0.313 1.189 4 C 13 0.4207 0.9072 0.001 0.9072 -0.4207 -4.0E-4 -0.0 -0.0011 1.0 -0.0436 -0.0395 0.0831 -5.849 -5.296 11.146 -2.087 -1.89 3.977 -1.951 -1.767 3.718 5 C 13 2.0E-4 -9.0E-4 1.0 0.0767 0.9971 9.0E-4 0.9971 -0.0767 -3.0E-4 -0.0184 0.0077 0.0107 -2.47 1.03 1.44 -0.881 0.368 0.514 -0.824 0.344 0.48 6 C 13 -0.1285 0.9917 -3.0E-4 0.9917 0.1285 1.0E-4 -1.0E-4 3.0E-4 1.0 -0.0504 -0.0457 0.0961 -6.757 -6.135 12.892 -2.411 -2.189 4.6 -2.254 -2.046 4.3 7 C 13 -0.2561 0.9666 -0.0 0.9666 0.2561 0.0 -0.0 0.0 1.0 -0.0218 -0.015 0.0368 -2.926 -2.009 4.936 -1.044 -0.717 1.761 -0.976 -0.67 1.646 8 C 13 -0.2097 0.9778 2.0E-4 0.9778 0.2097 1.0E-4 -1.0E-4 -3.0E-4 1.0 -0.0105 -0.0025 0.013 -1.409 -0.338 1.747 -0.503 -0.121 0.623 -0.47 -0.113 0.583 9 C 13 -0.1517 0.9884 -0.0 0.9884 0.1517 -0.0 0.0 0.0 1.0 -0.0709 -0.0677 0.1386 -9.518 -9.081 18.598 -3.396 -3.24 6.636 -3.175 -3.029 6.204 10 C 13 0.0 -0.0 1.0 -0.0838 0.9965 0.0 0.9965 0.0838 -0.0 -0.0504 0.0186 0.0318 -6.764 2.5 4.265 -2.414 0.892 1.522 -2.256 0.834 1.423 11 C 13 0.7795 0.6264 0.0 -0.6264 0.7795 1.0E-4 0.0 -1.0E-4 1.0 -0.1726 -0.1674 0.3399 -23.155 -22.461 45.616 -8.262 -8.015 16.277 -7.724 -7.492 15.216 12 C 13 0.4474 0.8943 1.0E-4 0.8943 -0.4474 -0.0 -0.0 -1.0E-4 1.0 -0.0548 -0.0467 0.1014 -7.351 -6.262 13.613 -2.623 -2.234 4.858 -2.452 -2.089 4.541 13 C 13 -1.0E-4 0.0032 1.0 -0.0263 0.9996 -0.0032 0.9997 0.0263 0.0 -0.0046 -0.0045 0.0091 -2.452 -2.406 4.858 -0.875 -0.858 1.733 -0.818 -0.802 1.62 14 H 1 0.9996 -0.0297 -1.0E-4 1.0E-4 -1.0E-4 1.0 0.0297 0.9996 1.0E-4 -0.0234 -0.0044 0.0278 -12.468 -2.373 14.841 -4.449 -0.847 5.296 -4.159 -0.791 4.95 15 H 1 4.0E-4 7.0E-4 1.0 -0.0192 0.9998 -7.0E-4 0.9998 0.0192 -4.0E-4 -0.0016 0.0 0.0016 -0.834 0.005 0.829 -0.298 0.002 0.296 -0.278 0.002 0.277 16 H 1 0.2949 0.9555 -2.0E-4 -2.0E-4 3.0E-4 1.0 0.9555 -0.2949 2.0E-4 -0.0067 -0.0013 0.008 -3.556 -0.72 4.276 -1.269 -0.257 1.526 -1.186 -0.24 1.426 17 H 1 1.0E-4 -2.0E-4 1.0 0.9904 -0.1383 -1.0E-4 0.1383 0.9904 2.0E-4 -0.0024 -0.001 0.0034 -1.267 -0.537 1.803 -0.452 -0.191 0.643 -0.423 -0.179 0.602 18 H 1 0.9966 0.0826 -1.0E-4 1.0E-4 0.0 1.0 -0.0826 0.9966 -0.0 -0.0061 -0.0034 0.0095 -3.24 -1.809 5.049 -1.156 -0.645 1.801 -1.081 -0.603 1.684 19 H 1 0.9986 0.0527 -0.0 0.0 -1.0E-4 1.0 -0.0527 0.9986 1.0E-4 -0.0213 -0.0043 0.0255 -11.343 -2.289 13.632 -4.048 -0.817 4.864 -3.784 -0.763 4.547 20 H 1 -0.2045 0.9789 0.0 -0.0 -0.0 1.0 0.9789 0.2045 0.0 -0.0099 -0.0042 0.0141 -5.287 -2.248 7.535 -1.887 -0.802 2.689 -1.764 -0.75 2.514 21 H 1 -2.0264 1.4214 -0.0003 2.4753 31.1541 -46.4482 -77.0216 3.5067 0.0012 0.0008 61.9260 -15.6763 -46.2497 3.5067 0.0012 0.0008 -50.1792 18.1023 -0.0005 -0.1411 -18.3092 -0.0131 1.9168 -1.0896 -0.0013 0.0033 -1048.8643 -496.9470 -75.1357 70.0699 0.0422 -1.0776 0.0049 0.0017 0.0011 -340.0364 -520.8469 -123.9078 0.0108 0.0044 0.4018 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -554.178004 0.766653 0. 0.750202 7.11E-9 1.728E-4 30.0987842,4.2860146,-34.3847989,25.9310986,0.1578184,-0.0286523 C01 [X(C13H8N1)] -0.9687499 0.0994208 -0.0041005 0.000119617 0.000009255 -0.000001032 0.000101165 -0.000050402 0.000005104 -0.000073302 0.000103685 -0.000004243 0.000541178 -0.000492332 0.000026592 0.000044874 -0.000141164 -0.000023217 -0.000190954 0.000547279 0.000002118 -0.000068980 -0.000415284 0.000006864 0.000135329 -0.000147494 0.000002340 -0.000341721 0.000669835 -0.000009349 -0.000089639 -0.000254841 -0.000000928 0.000090663 -0.000083408 0.000000710 0.000078067 0.000096531 0.000002773 -0.000056005 0.000033093 -0.000001478 -0.000024604 0.000029411 0.000000181 -0.000003473 0.000023786 -0.000000438 0.000014395 -0.000045701 0.000003274 0.000028337 0.000048706 -0.000002469 0.000008458 0.000008763 -0.000001163 0.000029175 -0.000003362 0.000000152 -0.000015608 -0.000028516 -0.000000642 0.000014940 -0.000031510 -0.000000061 -0.000341912 0.000123670 -0.000005088 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,1.6895,-.0015;.9772,.4802,-.0002;-.461,.4831,-.0055;-2.4193,-.7115,-.0089;-3.326,-1.7245,-.0087;-4.6048,-2.0403,-.0128;-5.3544,-.7977,-.0198;-4.6997,.4198,-.0213;-3.2856,.5019,-.0161;-2.5599,1.7213,-.0174;-1.167,1.7439,-.0122;-.408,2.9496,-.0133;1.0005,2.9122,-.008;2.7702,1.6749,.0026;1.4883,-.4783,.0048;-5.071,-3.0241,-.0115;-6.4385,-.8885,-.0236;-5.2817,1.3367,-.0266;-3.1285,2.6493,-.0225;-.9203,3.9083,-.0183;1.5561,3.8452,-.0089;-1.0818,-.6913,-.0039; Gaussian 16 GINC-BELVIS18 ZGHIDA acridine-H.a.q2.m2 EM64L-G16RevB.01 60 C1[X(C13H8N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,1.6895,-.0015;.9772,.4802,-.0002;-.461,.4831,-.0055;-2.4193,-.7115,-.0089;-3.326,-1.7245,-.0087;-4.6048,-2.0403,-.0128;-5.3544,-.7977,-.0198;-4.6997,.4198,-.0213;-3.2856,.5019,-.0161;-2.5599,1.7213,-.0174;-1.167,1.7439,-.0122;-.408,2.9496,-.0133;1.0005,2.9122,-.008;2.7702,1.6749,.0026;1.4883,-.4783,.0048;-5.071,-3.0241,-.0115;-6.4385,-.8885,-.0236;-5.2817,1.3367,-.0266;-3.1285,2.6493,-.0225;-.9203,3.9083,-.0183;1.5561,3.8452,-.0089;-1.0818,-.6913,-.0039; acridine-H.a.q2.m2 Redundant internal coordinates found in file. (old form). Charge = 2 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 R24 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 7 16 8 17 9 18 10 11 19 12 13 20 21 1.4009 1.401 1.0858 1.4383 1.0863 1.445 1.3284 1.3595 1.4909 1.3377 1.3173 1.4512 1.0887 1.3824 1.0878 1.4165 1.086 1.419 1.3931 1.0883 1.4247 1.409 1.087 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 7 16 16 8 17 17 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.4561 119.5516 119.9923 120.202 121.6133 118.1847 119.3657 117.7417 122.8926 102.6451 132.6994 124.6554 145.7054 107.2275 129.2294 123.5431 120.6294 116.3159 123.0547 121.5918 119.3253 119.0829 122.2007 113.7211 124.0782 121.6877 117.7509 120.5614 118.3152 118.5603 123.1244 120.6708 119.6871 119.6421 120.745 120.0014 119.2536 118.7279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D54 D55 D56 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 22 5 5 22 22 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 20 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 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 9 9 9 9 22 22 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 21 -0.0017 -179.9996 179.9986 0.0007 -0.0011 179.9994 179.9985 -0.0009 0.0039 -179.9963 -179.9981 0.0017 179.9964 -0.0033 -0.0034 179.9969 -179.9937 0.0061 0.0501 -179.9656 -0.0186 179.9847 179.9954 -0.0014 -179.9851 -0.0037 -0.0483 179.9537 0.0134 -179.9859 -179.9885 0.0122 -0.0014 179.9976 179.998 -0.0031 0.0049 -179.9987 -179.994 0.0023 0.0041 -179.9972 -179.9925 0.0061 -0.0021 179.9977 179.9993 -0.001 0.0006 -179.998 -179.9992 0.0023 0.0017 -179.9988 -179.9997 -0.0003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00481 0.01063 0.01147 0.01251 0.01330 0.01505 0.01645 0.01766 0.01887 0.02160 0.02318 0.02427 0.02523 0.02575 0.02626 0.02701 0.02720 0.02974 0.03055 0.06043 0.10341 0.11052 0.11220 0.11544 0.11853 0.12304 0.12562 0.12742 0.14649 0.16738 0.17247 0.18106 0.18513 0.19271 0.19783 0.20236 0.22494 0.25551 0.29736 0.30139 0.34394 0.34996 0.35833 0.35918 0.36035 0.36119 0.36423 0.36512 0.36573 0.36581 0.37155 0.37752 0.39725 0.40771 0.44064 0.46361 0.47247 0.53086 0.55593 0.56464 Angle between quadratic step and forces= 33.92 degrees. 1 2 3 0.00092990 0.00000138 0.00000000 0.00000065 0.00000026 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 R24 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 A37 A38 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 D54 D55 D56 2.64736 2.64759 2.05194 2.71793 2.05274 2.73070 2.51030 2.56899 2.81740 2.52787 2.48924 2.74241 2.05729 2.61231 2.05568 2.67685 2.05232 2.68150 2.63261 2.05668 2.69224 2.66257 2.05418 2.05204 2.10236 2.08657 2.09426 2.09792 2.12255 2.06271 2.08332 2.05498 2.14488 1.79150 2.31604 2.17565 2.54304 1.87147 2.25548 2.15623 2.10538 2.03009 2.14771 2.12218 2.08262 2.07839 2.13281 1.98481 2.16557 2.12385 2.05514 2.10419 2.06499 2.06927 2.14893 2.10610 2.08893 2.08815 2.10740 2.09442 2.08137 2.07219 -0.00003 -3.14159 3.14157 0.00001 -0.00002 3.14158 3.14157 -0.00002 0.00007 -3.14153 -3.14156 0.00003 3.14153 -0.00006 -0.00006 3.14154 -3.14148 0.00011 0.00087 -3.14099 -0.00032 3.14132 3.14151 -0.00002 -3.14133 -0.00006 -0.00084 3.14078 0.00023 -3.14135 -3.14139 0.00021 -0.00002 3.14155 3.14156 -0.00005 0.00009 -3.14157 -3.14149 0.00004 0.00007 -3.14154 -3.14146 0.00011 -0.00004 3.14155 3.14158 -0.00002 0.00001 -3.14156 -3.14158 0.00004 0.00003 -3.14157 -3.14159 -0.00000 0.00007 0.00002 -0.00002 0.00016 -0.00002 -0.00010 0.00009 0.00006 0.00042 -0.00021 0.00009 -0.00033 0.00004 0.00005 -0.00003 -0.00005 0.00000 -0.00014 0.00010 -0.00002 0.00008 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00008 0.00017 -0.00009 -0.00009 0.00020 -0.00013 -0.00006 -0.00006 0.00008 -0.00002 0.00011 -0.00004 -0.00006 -0.00007 -0.00008 0.00015 0.00010 -0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00010 -0.00008 0.00036 -0.00007 -0.00055 0.00009 -0.00062 0.00371 -0.00128 0.00087 -0.00234 0.00025 0.00046 -0.00019 -0.00050 0.00006 -0.00074 0.00034 0.00001 0.00010 -0.00004 -0.00005 -0.00005 -0.00007 0.00027 -0.00020 -0.00017 0.00002 0.00015 0.00013 0.00040 -0.00053 -0.00165 0.00256 -0.00091 -0.00058 0.00270 -0.00304 0.00034 -0.00171 0.00206 -0.00035 0.00063 0.00007 -0.00070 0.00061 -0.00106 0.00045 0.00119 -0.00044 -0.00075 -0.00014 0.00012 0.00002 -0.00013 -0.00014 0.00028 0.00013 -0.00031 0.00018 0.00146 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00007 -0.00006 -0.00003 -0.00003 0.00006 0.00006 0.00006 0.00005 -0.00011 -0.00011 -0.00087 -0.00060 0.00032 0.00026 0.00008 0.00002 -0.00026 0.00006 0.00084 0.00080 -0.00023 -0.00025 -0.00020 -0.00021 0.00002 0.00004 0.00004 0.00006 -0.00008 -0.00002 -0.00010 -0.00004 -0.00007 -0.00005 -0.00013 -0.00011 0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00000 0.00000 0.00012 0.00010 -0.00008 0.00036 -0.00007 -0.00055 0.00009 -0.00062 0.00371 -0.00128 0.00087 -0.00234 0.00025 0.00046 -0.00019 -0.00051 0.00006 -0.00074 0.00034 0.00001 0.00010 -0.00004 -0.00005 -0.00005 -0.00007 0.00027 -0.00020 -0.00017 0.00002 0.00015 0.00013 0.00040 -0.00053 -0.00165 0.00256 -0.00091 -0.00058 0.00270 -0.00304 0.00034 -0.00171 0.00206 -0.00035 0.00063 0.00007 -0.00070 0.00061 -0.00106 0.00045 0.00119 -0.00044 -0.00075 -0.00014 0.00012 0.00002 -0.00013 -0.00014 0.00028 0.00013 -0.00031 0.00018 0.00146 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00007 -0.00006 -0.00003 -0.00003 0.00006 0.00006 0.00006 0.00005 -0.00011 -0.00011 -0.00087 -0.00060 0.00032 0.00026 0.00008 0.00002 -0.00026 0.00006 0.00084 0.00080 -0.00023 -0.00025 -0.00020 -0.00021 0.00002 0.00004 0.00004 0.00006 -0.00008 -0.00002 -0.00010 -0.00004 -0.00007 -0.00005 -0.00013 -0.00011 0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00000 0.00000 2.64748 2.64769 2.05187 2.71829 2.05267 2.73015 2.51039 2.56837 2.82111 2.52659 2.49011 2.74007 2.05754 2.61277 2.05549 2.67635 2.05238 2.68076 2.63295 2.05669 2.69234 2.66253 2.05413 2.05199 2.10228 2.08684 2.09406 2.09775 2.12258 2.06286 2.08346 2.05538 2.14435 1.78985 2.31861 2.17473 2.54246 1.87417 2.25244 2.15657 2.10367 2.03215 2.14736 2.12281 2.08269 2.07769 2.13341 1.98375 2.16603 2.12504 2.05470 2.10345 2.06485 2.06938 2.14895 2.10597 2.08879 2.08842 2.10753 2.09410 2.08155 2.07365 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -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 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000075 0.003478 0.000929 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.792332e-06 6-31G(d,p) (6D, 7F) 250 A 250 A 250 448 250 46 45 755.8234063929 22 22 22 1.00e+00 60 F 0.000000 1.400923 0.000000 2.461377 1.438264 0.000000 4.754589 3.599571 2.293963 0.000000 6.063005 4.835129 3.616873 1.359451 0.000000 7.312103 6.124746 4.851714 2.557753 1.317251 0.000000 7.465442 6.459375 5.058302 2.936395 2.230134 1.451219 0.000000 6.509261 5.677314 4.239205 2.545619 2.546567 2.461945 1.382375 0.000000 5.109995 4.262899 2.824645 1.490905 2.226723 2.864126 2.443185 1.416530 0.000000 4.244560 3.748627 2.436921 2.436892 3.529896 4.281510 3.762269 2.504521 1.418986 0.000000 2.852027 2.488985 1.445024 2.756395 4.085490 5.112664 4.898442 3.772739 2.455830 1.393119 0.000000 2.442634 2.831438 2.467031 4.177245 5.510149 6.520182 6.205628 4.981867 3.777812 2.477828 1.424673 0.000000 1.401046 2.432133 2.834820 4.982613 6.341694 7.479763 7.358570 6.221297 4.917311 3.754313 2.462275 1.408973 0.000000 1.085841 2.154565 3.444008 5.711968 6.979958 8.257989 8.492606 7.574681 6.168384 5.330385 3.937855 3.424332 2.159384 0.000000 2.176676 1.086262 2.173568 3.914608 4.972991 6.290177 6.850235 6.252909 4.873519 4.607281 3.462589 3.917520 3.425462 2.505943 0.000000 8.237419 6.990127 5.792520 3.518471 2.175829 1.088673 2.244379 3.463870 3.952284 5.368852 6.162464 7.578215 8.491355 9.141460 7.036067 0.000000 8.522228 7.540972 6.132820 4.023047 3.222798 2.165429 1.087817 2.175946 3.445835 4.674809 5.892196 7.148249 8.353625 9.558829 7.937413 2.535934 0.000000 6.975171 6.317345 4.895731 3.519773 3.632600 3.444212 2.135658 1.086041 2.163702 2.748842 4.134844 5.133705 6.476773 8.059088 7.009174 4.365921 2.507866 0.000000 4.907774 4.643544 3.436263 3.434874 4.378262 4.916547 4.103290 2.727573 2.153187 1.088348 2.160356 2.737024 4.137338 5.978680 5.576519 5.996795 4.844786 2.521801 0.000000 3.421763 3.918300 3.455836 4.856951 6.124991 6.997269 6.465915 5.143313 4.147069 2.733380 2.178372 1.087026 2.163751 4.313761 5.004457 8.080036 7.311561 5.063110 2.541851 0.000000 2.159523 3.414423 3.920705 6.047110 7.406472 8.520331 8.325388 7.132232 5.883833 4.631704 3.439541 2.158637 1.085893 2.486808 4.324053 9.544951 9.290885 7.283448 4.834822 2.477246 0.000000 3.649686 2.368950 1.328391 1.337694 2.470630 3.772500 4.273996 3.784713 2.506069 2.829395 2.436722 3.702701 4.161824 4.520709 2.578921 4.621288 5.360323 4.663953 3.917743 4.602424 5.247643 0.000000 C13H8N(2+,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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.6316,-.7086,-.0001;2.4245,-1.4195,-.0001;1.1703,-.7155,0;-1.122,-.8035,0;-2.4075,-1.2456,.0003;-3.678,-.8977,-.0001;-3.7265,.5527,-.0001;-2.5612,1.2963,-.0001;-1.2865,.6783,0;-.0584,1.389,.0001;1.1688,.7295,0;2.4194,1.4119,.0001;3.6308,.6924,0;4.5724,-1.2508,-.0002;2.4032,-2.5055,-.0002;-4.5648,-1.5293,-.0003;-4.7171,1.0021,-.0002;-2.6221,2.3806,-.0002;-.1021,2.4765,.0001;2.4396,2.4988,.0001;4.5708,1.236,0;.0556,-1.4381,0; 2.2889854 0.4566696 0.3807143 1 -554.178003988 0.7667 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=993063645. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.70D-14 1.45D-09 XBig12= 2.12D+03 3.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.70D-14 1.45D-09 XBig12= 2.76D+02 2.83D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 9.39D+00 6.15D-01. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 1.27D-01 8.67D-02. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 5.75D-04 2.96D-03. 66 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 1.87D-06 1.84D-04. 57 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 8.44D-09 7.73D-06. 24 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 3.91D-11 5.69D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.45D-09 XBig12= 2.05D-13 3.77D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.45D-09 XBig12= 9.13D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 482 with 69 vectors. Isotropic polarizability for W= 0.000000 162.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.976 -2.166 134.724 0.001 -0.000 42.784 633.694 -0.463 282.516 0.001 -0.004 68.731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C H H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 -0.00845 0.03786 -0.01341 -0.00823 0.00740 -0.00405 0.00795 0.00155 -0.00138 0.01341 -0.01215 0.03165 0.00422 -0.00007 -0.00565 0.00013 -0.00151 -0.00054 -0.00205 -0.00485 -0.00168 0.02287 -9.50425 42.56551 -15.07551 -9.24766 8.31923 -4.55210 8.93904 1.73895 -1.55201 15.07248 -13.66232 35.58109 4.74899 -0.33304 -25.25609 0.57253 -6.74479 -2.43234 -9.14193 -21.66175 -7.48737 7.39084 -3.39135 15.18843 -5.37932 -3.29980 2.96851 -1.62430 3.18967 0.62050 -0.55380 5.37824 -4.87506 12.69622 1.69456 -0.11884 -9.01200 0.20429 -2.40671 -0.86792 -3.26207 -7.72945 -2.67168 2.63724 -3.17028 14.19833 -5.02865 -3.08469 2.77500 -1.51842 2.98174 0.58005 -0.51769 5.02764 -4.55726 11.86858 1.58409 -0.11109 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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)|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) 0 2-A -554.178004 0.766653 0. 0.750202 2.911E-9 1.728E-4 0.1660823 0.1760083 30.0987829,4.2860198,-34.3848026,25.9311061,0.1578183,-0.0286524 C01 [X(C13H8N1)] -0.9687548 0.0994183 -0.0041005 0.4624413 -0.0254724 0.0017173 0.3515017 -0.3493936 0.0024924 0.0005026 0.0011268 0.0227922 0.4369079 0.3905735 0.0001548 -0.3680467 0.4215914 -0.0025431 0.0025715 0.0002375 0.0575635 -0.7851373 -0.3536557 -0.0023597 -0.4855655 -0.1800781 -0.000766 -0.0018109 -0.000149 0.1539003 0.0270802 -0.0733298 -0.0004195 -0.1179778 -0.3260797 0.0011597 -0.0001832 0.0012931 0.1911594 0.3176946 0.2962239 -0.0005241 0.0096157 0.4478976 -0.0007156 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,1.6895,-.0015;.9772,.4802,-.0002;-.461,.4831,-.0055;-2.4193,-.7115,-.0089;-3.326,-1.7245,-.0087;-4.6048,-2.0403,-.0128;-5.3544,-.7977,-.0198;-4.6997,.4198,-.0213;-3.2856,.5019,-.0161;-2.5599,1.7213,-.0174;-1.167,1.7439,-.0122;-.408,2.9496,-.0133;1.0005,2.9122,-.008;2.7702,1.6749,.0026;1.4883,-.4783,.0048;-5.071,-3.0241,-.0115;-6.4385,-.8885,-.0236;-5.2817,1.3367,-.0266;-3.1285,2.6493,-.0225;-.9203,3.9083,-.0183;1.5561,3.8452,-.0089;-1.0818,-.6913,-.0039; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C13H8N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6845,1.6895,-.0015;.9772,.4802,-.0002;-.461,.4831,-.0055;-2.4193,-.7115,-.0089;-3.326,-1.7245,-.0087;-4.6048,-2.0403,-.0128;-5.3544,-.7977,-.0198;-4.6997,.4198,-.0213;-3.2856,.5019,-.0161;-2.5599,1.7213,-.0174;-1.167,1.7439,-.0122;-.408,2.9496,-.0133;1.0005,2.9122,-.008;2.7702,1.6749,.0026;1.4883,-.4783,.0048;-5.071,-3.0241,-.0115;-6.4385,-.8885,-.0236;-5.2817,1.3367,-.0266;-3.1285,2.6493,-.0225;-.9203,3.9083,-.0183;1.5561,3.8452,-.0089;-1.0818,-.6913,-.0039; chk=acridine-H.a.q2.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-H.a.q2.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H.a.q2.m2.chk" Charge = 2 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 46 45 755.8234063929 22 22 22 1.00e+00 60 F 0.000000 1.400923 0.000000 2.461377 1.438264 0.000000 4.754589 3.599571 2.293963 0.000000 6.063005 4.835129 3.616873 1.359451 0.000000 7.312103 6.124746 4.851714 2.557753 1.317251 0.000000 7.465442 6.459375 5.058302 2.936395 2.230134 1.451219 0.000000 6.509261 5.677314 4.239205 2.545619 2.546567 2.461945 1.382375 0.000000 5.109995 4.262899 2.824645 1.490905 2.226723 2.864126 2.443185 1.416530 0.000000 4.244560 3.748627 2.436921 2.436892 3.529896 4.281510 3.762269 2.504521 1.418986 0.000000 2.852027 2.488985 1.445024 2.756395 4.085490 5.112664 4.898442 3.772739 2.455830 1.393119 0.000000 2.442634 2.831438 2.467031 4.177245 5.510149 6.520182 6.205628 4.981867 3.777812 2.477828 1.424673 0.000000 1.401046 2.432133 2.834820 4.982613 6.341694 7.479763 7.358570 6.221297 4.917311 3.754313 2.462275 1.408973 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1.087026 2.163751 4.313761 5.004457 8.080036 7.311561 5.063110 2.541851 0.000000 2.159523 3.414423 3.920705 6.047110 7.406472 8.520331 8.325388 7.132232 5.883833 4.631704 3.439541 2.158637 1.085893 2.486808 4.324053 9.544951 9.290885 7.283448 4.834822 2.477246 0.000000 3.649686 2.368950 1.328391 1.337694 2.470630 3.772500 4.273996 3.784713 2.506069 2.829395 2.436722 3.702701 4.161824 4.520709 2.578921 4.621288 5.360323 4.663953 3.917743 4.602424 5.247643 0.000000 C13H8N(2+,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 0 170.14579999999998 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4.34341 4.38092 4.40717 4.40908 4.43502 4.44519 4.50291 4.52425 4.53895 4.54282 4.56874 4.62227 4.66735 4.68356 4.70815 4.70929 4.73843 4.77191 4.77782 4.86343 4.91891 4.92511 4.99484 5.02027 5.13027 5.22487 5.32986 5.34099 5.39496 5.40508 5.47557 5.50703 5.58141 5.64834 5.64975 5.70006 5.79815 5.98692 6.00220 6.08341 6.29780 6.53601 6.68064 6.76651 6.78582 6.80965 6.81125 6.85175 6.85695 6.88845 6.89434 6.90615 6.91181 6.92172 6.94321 6.98376 7.02699 7.03088 7.04948 7.08850 7.09486 7.12287 7.13862 7.15722 7.17306 7.17377 7.18679 7.19420 7.20670 7.20993 7.21612 7.27623 7.28659 7.28928 7.30382 7.30694 7.33011 7.33449 7.38694 7.41366 7.48008 7.48102 7.51992 7.53217 7.56183 7.58371 7.62412 7.64410 7.66387 7.69570 7.74460 7.77248 7.77923 7.81315 7.85347 7.91680 7.92065 7.95585 8.00585 8.05783 8.07363 8.07720 8.09346 8.09784 8.09952 8.11573 8.12753 8.13103 8.14091 8.16693 8.17196 8.18483 8.21880 8.24099 8.29677 8.35309 8.39058 8.41409 8.46333 8.50306 8.62790 8.80176 9.00069 9.15402 9.19380 9.30605 9.35084 9.37620 9.38728 9.43253 9.51597 10.06528 10.19958 10.39723 10.90529 11.14229 24.41444 24.65706 24.76358 24.94211 25.11047 25.16620 25.27291 25.30804 25.40090 25.46750 25.59119 25.65093 25.81611 36.01797 2-A. 5.0E-4 -3.0E-4 1.0 -0.6163 0.7875 5.0E-4 0.7875 0.6163 -3.0E-4 -0.0077 -0.0013 0.009 -1.039 -0.169 1.208 -0.371 -0.06 0.431 -0.347 -0.056 0.403 1 C 13 0.9927 -0.1206 -1.0E-4 0.1206 0.9927 1.0E-4 1.0E-4 -1.0E-4 1.0 -0.2118 -0.209 0.4208 -28.422 -28.042 56.464 -10.142 -10.006 20.148 -9.48 -9.354 18.834 2 C 13 1.0E-4 -1.0E-4 1.0 -0.0968 0.9953 1.0E-4 0.9953 0.0968 -1.0E-4 -0.0491 0.0167 0.0324 -6.585 2.235 4.35 -2.35 0.797 1.552 -2.197 0.745 1.451 3 C 13 3.0E-4 1.0E-4 1.0 0.4018 0.9157 -2.0E-4 0.9157 -0.4018 -2.0E-4 -0.0354 0.0078 0.0275 -4.748 1.052 3.696 -1.694 0.375 1.319 -1.584 0.351 1.233 4 C 13 0.4276 0.904 0.001 0.904 -0.4276 -4.0E-4 -0.0 -0.001 1.0 -0.0472 -0.043 0.0901 -6.328 -5.766 12.094 -2.258 -2.058 4.315 -2.111 -1.923 4.034 5 C 13 2.0E-4 -0.001 1.0 0.0627 0.998 0.001 0.998 -0.0627 -3.0E-4 -0.0185 0.0077 0.0108 -2.488 1.038 1.45 -0.888 0.371 0.517 -0.83 0.346 0.484 6 C 13 -0.1465 0.9892 -3.0E-4 0.9892 0.1465 1.0E-4 -1.0E-4 3.0E-4 1.0 -0.0545 -0.0498 0.1043 -7.315 -6.678 13.994 -2.61 -2.383 4.993 -2.44 -2.228 4.668 7 C 13 -0.2484 0.9686 -0.0 0.9686 0.2484 0.0 -0.0 0.0 1.0 -0.0237 -0.017 0.0407 -3.182 -2.286 5.468 -1.135 -0.816 1.951 -1.061 -0.762 1.824 8 C 13 -0.2044 0.9789 3.0E-4 0.9789 0.2044 1.0E-4 -1.0E-4 -3.0E-4 1.0 -0.0113 -0.0032 0.0145 -1.52 -0.427 1.947 -0.542 -0.152 0.695 -0.507 -0.142 0.65 9 C 13 -0.1306 0.9914 -0.0 0.9914 0.1306 -0.0 0.0 0.0 1.0 -0.0762 -0.0734 0.1496 -10.221 -9.847 20.068 -3.647 -3.514 7.161 -3.41 -3.285 6.694 10 C 13 0.0 -0.0 1.0 -0.0867 0.9962 0.0 0.9962 0.0867 -0.0 -0.0527 0.0198 0.0329 -7.069 2.656 4.413 -2.522 0.948 1.575 -2.358 0.886 1.472 11 C 13 0.7569 0.6535 0.0 -0.6535 0.7569 1.0E-4 0.0 -1.0E-4 1.0 -0.1857 -0.1807 0.3664 -24.916 -24.246 49.163 -8.891 -8.652 17.543 -8.311 -8.088 16.399 12 C 13 0.466 0.8848 1.0E-4 0.8848 -0.466 -0.0 -0.0 -1.0E-4 1.0 -0.062 -0.0538 0.1158 -8.316 -7.221 15.537 -2.967 -2.577 5.544 -2.774 -2.409 5.183 13 C 13 -1.0E-4 0.0038 1.0 -0.0224 0.9997 -0.0038 0.9997 0.0224 0.0 -0.0045 -0.0044 0.0089 -2.394 -2.354 4.748 -0.854 -0.84 1.694 -0.799 -0.785 1.584 14 H 1 0.9995 -0.03 -1.0E-4 1.0E-4 -1.0E-4 1.0 0.03 0.9995 1.0E-4 -0.024 -0.0037 0.0278 -12.811 -1.998 14.809 -4.571 -0.713 5.284 -4.273 -0.667 4.94 15 H 1 5.0E-4 7.0E-4 1.0 -0.0238 0.9997 -6.0E-4 0.9997 0.0238 -5.0E-4 -0.0016 -0.0 0.0016 -0.833 -0.011 0.844 -0.297 -0.004 0.301 -0.278 -0.004 0.282 16 H 1 0.2968 0.9549 -2.0E-4 -2.0E-4 3.0E-4 1.0 0.9549 -0.2968 3.0E-4 -0.0068 -0.0011 0.0079 -3.642 -0.595 4.237 -1.3 -0.212 1.512 -1.215 -0.198 1.413 17 H 1 1.0E-4 -2.0E-4 1.0 0.9911 -0.133 -1.0E-4 0.133 0.9911 2.0E-4 -0.0023 -0.0011 0.0034 -1.223 -0.597 1.821 -0.437 -0.213 0.65 -0.408 -0.199 0.607 18 H 1 0.9969 0.0789 -1.0E-4 1.0E-4 0.0 1.0 -0.0789 0.9969 -0.0 -0.0064 -0.0031 0.0095 -3.39 -1.67 5.061 -1.21 -0.596 1.806 -1.131 -0.557 1.688 19 H 1 0.9985 0.0544 -0.0 0.0 -1.0E-4 1.0 -0.0544 0.9985 1.0E-4 -0.0218 -0.0035 0.0253 -11.647 -1.858 13.506 -4.156 -0.663 4.819 -3.885 -0.62 4.505 20 H 1 -0.2154 0.9765 0.0 -0.0 -1.0E-4 1.0 0.9765 0.2154 0.0 -0.0104 -0.0038 0.0142 -5.527 -2.032 7.56 -1.972 -0.725 2.697 -1.844 -0.678 2.522 21 H 1 -2.0124 1.3828 -0.0003 2.4417 31.3314 -46.7933 -77.6348 3.5789 0.0013 0.0008 62.3636 -15.7611 -46.6025 3.5789 0.0013 0.0008 -49.4028 18.0989 -0.0005 -0.1928 -18.6164 -0.0135 1.7002 -1.1230 -0.0013 0.0033 -1053.3841 -503.2235 -80.0747 70.9221 0.0443 -0.4846 0.0050 0.0020 0.0012 -342.4340 -525.5673 -125.8354 0.0112 0.0045 0.6127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS18 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H.a.q2.m2 2 2 Version=EM64L-G16RevB.01 State=2-A HF=-554.3261711 S2=0.766677 S2-1=0. S2A=0.750206 RMSD=7.627e-09 Dipole=-0.9565017,0.0888311,-0.0040266 Quadrupole=30.2860447,4.3611139,-34.6471586,26.124648,0.1589277,-0.029004 PG=C01 [X(C13H8N1)] 0 1.6844675545 1.6894685663 -0.0014697137 0 0.9772259781 0.4801746249 -0.000176373 0 -0.4610255976 0.48314355 -0.0054829581 0 -2.4193395104 -0.7115364035 -0.0088956654 0 -3.3260207401 -1.7244714863 -0.0086802401 0 -4.6048347403 -2.0403309697 -0.0128284272 0 -5.3544487331 -0.7977266608 -0.0198026665 0 -4.6997273712 0.4197701428 -0.0213166331 0 -3.2855879492 0.5018718406 -0.0161442998 0 -2.5599431093 1.721281523 -0.0173658713 0 -1.1670183213 1.7439462689 -0.0122337492 0 -0.4079978316 2.9495917491 -0.0133347686 0 1.0004686623 2.9121836116 -0.0079660735 0 2.7702031964 1.674901887 0.0025988046 0 1.4882922396 -0.4783403225 0.0048292745 0 -5.0710480518 -3.0241261565 -0.0115467178 0 -6.4384666552 -0.8884804834 -0.0236427673 0 -5.2817312818 1.3366820085 -0.0266136136 0 -3.1284841696 2.6493100214 -0.0225061298 0 -0.9203309372 3.9082969227 -0.018343821 0 1.556092561 3.8451596955 -0.0089172105 0 -1.0818084921 -0.6912711894 -0.0039073794