Gaussian 16 GINC-BELVIS22 ZGHIDA anthracene-H2+.a4.q0.m3 EM64L-G16RevB.01 23-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 47 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C14H8)] C1[X(C14H8)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-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;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/anthracene-H2+.a4.q0.m3.gjf-164159/Gau-16376.inp" -scrdir="/temporal/zghida/anthracene-H2+.a4.q0.m3.gjf-164159/" chk=anthracene-H2+.a4.q0.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 anthracene-H2+.a4.q0.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.3646 1.4258 1.1 1.4328 1.3991 1.4287 1.3991 1.101 1.4328 1.4288 1.3646 1.1005 1.4258 1.1 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|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 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 120.4489 120.9732 118.5779 120.7675 121.7035 118.7822 119.5142 120.9763 119.5252 119.4985 121.7006 119.5092 118.7901 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 18 7 7 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 9 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 -179.9865 0.065 179.9003 -0.0317 -0.1515 179.9164 -179.9353 -0.0041 0.115 -179.9538 -179.9531 0.0639 -0.021 179.996 179.7643 -0.0524 -0.2525 179.9308 -179.8326 0.0609 0.1839 -179.9227 0.1607 -179.854 179.9717 -0.0429 0.0013 -179.9844 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 738.1378389545 22 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01756 0.01768 0.01778 0.01824 0.01835 0.01909 0.01933 0.01952 0.02004 0.02033 0.02084 0.02100 0.02100 0.02100 0.02114 0.02179 0.02222 0.02321 0.02356 0.14252 0.15986 0.16000 0.16000 0.16000 0.16000 0.16073 0.16124 0.20453 0.21684 0.22254 0.22900 0.23123 0.23918 0.24340 0.24760 0.25046 0.32529 0.33576 0.33605 0.33641 0.33648 0.33675 0.33716 0.33815 0.35339 0.36835 0.38722 0.39056 0.39536 0.40684 0.41345 0.41513 0.41903 0.44397 0.45777 0.46653 0.49562 0.50313 0.51341 0.52475 -1.71531735e-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 2.55495 2.71435 2.05238 2.66591 2.64596 2.74546 2.64680 2.05225 2.70628 2.73590 2.59920 2.05490 2.65773 2.05155 2.55357 2.72181 2.05398 2.64559 2.64689 2.05508 2.70564 2.58957 2.05297 2.05340 2.04129 2.14144 2.10046 2.20995 2.17758 2.01601 2.08960 2.11904 2.07668 2.08746 2.12171 2.07769 2.08378 2.11566 2.06816 2.09937 2.04161 2.11712 2.12445 2.20652 2.05208 2.14626 2.08484 2.06672 2.08511 2.13136 2.12595 2.07880 2.07844 2.06899 2.07186 2.14233 2.12135 2.06353 2.09831 2.10591 2.07723 2.10005 -0.00002 3.14157 0.00001 -3.14158 -3.14158 0.00001 -3.14157 0.00002 3.14159 -0.00002 -0.00001 3.14157 3.14159 -0.00001 -0.00000 3.14158 -3.14158 0.00001 0.00002 -3.14157 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00000 3.14159 -0.00000 -3.14158 -3.14159 0.00002 0.00000 3.14158 -0.00000 3.14158 0.00000 -3.14159 -3.14158 0.00002 -0.00000 3.14158 3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00001 -3.14159 3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00000 0.00002 -0.00010 0.00001 -0.00010 -0.00020 0.00036 0.00011 0.00005 -0.00016 -0.00006 0.00010 -0.00001 -0.00008 0.00001 0.00008 -0.00015 0.00002 0.00001 -0.00019 0.00002 -0.00015 0.00002 0.00005 -0.00001 0.00011 -0.00007 -0.00003 -0.00010 0.00006 0.00003 -0.00010 0.00004 0.00002 -0.00006 -0.00006 0.00001 0.00005 -0.00005 0.00003 0.00002 0.00007 -0.00009 0.00003 -0.00014 0.00009 -0.00006 -0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00002 0.00003 -0.00005 0.00001 0.00005 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00001 0.00016 -0.00006 -0.00003 0.00069 0.00020 0.00020 -0.00021 -0.00003 0.00029 0.00018 -0.00027 0.00022 0.00026 0.00005 0.00017 0.00003 -0.00010 0.00021 -0.00021 0.00015 0.00019 0.00018 -0.00019 0.00022 -0.00003 0.00038 0.00060 -0.00023 -0.00038 0.00035 -0.00014 -0.00021 -0.00016 -0.00012 0.00028 -0.00004 0.00001 0.00003 -0.00015 -0.00031 0.00046 0.00014 0.00001 0.00012 -0.00014 -0.00024 -0.00003 0.00027 0.00019 -0.00010 -0.00009 -0.00001 -0.00023 0.00024 0.00037 -0.00001 -0.00037 -0.00011 0.00027 -0.00016 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00012 -0.00027 -0.00011 -0.00029 -0.00048 0.00067 0.00014 -0.00001 -0.00032 -0.00015 0.00007 -0.00019 -0.00006 -0.00014 -0.00002 -0.00047 -0.00007 0.00000 -0.00041 -0.00009 -0.00029 -0.00006 0.00001 -0.00020 0.00054 -0.00051 -0.00003 -0.00062 -0.00011 0.00028 -0.00017 0.00001 0.00025 -0.00026 -0.00013 0.00011 0.00002 -0.00022 0.00018 0.00004 0.00041 -0.00041 -0.00000 -0.00059 0.00033 -0.00038 0.00004 0.00005 -0.00002 -0.00003 -0.00005 0.00005 0.00001 0.00012 -0.00007 -0.00005 -0.00016 0.00025 -0.00009 0.00002 0.00021 -0.00023 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00004 0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00028 0.00005 -0.00034 -0.00050 0.00135 0.00033 0.00019 -0.00054 -0.00018 0.00036 -0.00001 -0.00033 0.00007 0.00024 -0.00041 0.00010 0.00003 -0.00051 0.00012 -0.00050 0.00009 0.00019 -0.00002 0.00035 -0.00029 -0.00006 -0.00024 0.00049 0.00006 -0.00055 0.00036 0.00011 -0.00047 -0.00029 -0.00001 0.00030 -0.00027 0.00019 0.00008 0.00027 -0.00072 0.00046 -0.00046 0.00034 -0.00025 -0.00009 -0.00019 -0.00005 0.00024 0.00014 -0.00005 -0.00008 0.00011 -0.00030 0.00019 0.00021 0.00025 -0.00046 -0.00008 0.00048 -0.00040 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 2.55500 2.71407 2.05243 2.66557 2.64545 2.74681 2.64713 2.05244 2.70575 2.73572 2.59956 2.05489 2.65739 2.05162 2.55382 2.72140 2.05408 2.64562 2.64638 2.05520 2.70514 2.58966 2.05317 2.05338 2.04164 2.14115 2.10040 2.20971 2.17807 2.01607 2.08905 2.11940 2.07679 2.08699 2.12143 2.07767 2.08408 2.11539 2.06835 2.09944 2.04188 2.11640 2.12491 2.20607 2.05242 2.14601 2.08475 2.06653 2.08506 2.13160 2.12609 2.07874 2.07836 2.06910 2.07156 2.14252 2.12156 2.06377 2.09785 2.10583 2.07770 2.09965 0.00000 3.14159 -0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00000 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14159 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 0.00001 -3.14158 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00001 -0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000062 0.001239 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.576647e-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 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.352 1.4364 1.0861 1.4107 1.4002 1.4528 1.4006 1.086 1.4321 1.4478 1.3754 1.0874 1.4064 1.0856 1.3513 1.4403 1.0869 1.4 1.4007 1.0875 1.4318 1.3703 1.0864 1.0866 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 116.9571 122.6952 120.3477 126.6207 124.7659 115.509 119.7251 121.4121 118.9852 119.6027 121.5653 119.0427 119.392 121.2181 118.4969 120.2849 116.9758 121.3022 121.722 126.4244 117.5755 122.9719 119.4525 118.4142 119.4678 122.118 121.8079 119.1063 119.0858 118.5444 118.709 122.7466 121.5442 118.2315 120.2243 120.66 119.0162 120.3238 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001 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 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 18 7 7 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 9 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 -0.0012 179.9988 0.0008 180.0009 -179.9993 0.0008 180.0012 0.0012 -180.0004 -0.001 -0.0004 -180.0011 179.9997 -0.0007 -0.0002 -180.0007 -179.9995 0.0008 0.0011 180.0015 -179.9996 0.0001 0.0 -180.0003 179.9996 -0.0006 -0.0001 179.9998 0.0 180.0007 180.0003 0.0011 0.0001 179.9993 -0.0001 -180.0009 0.0001 180.0003 180.0008 0.001 -0.0001 -180.0005 -180.0003 -0.0007 0.0005 180.0009 180.0009 0.0014 0.0004 -179.9999 -180.0001 -0.0003 -0.0004 -180.0005 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.08235 2.09312 2.11937 2.14365 2.21049 2.21614 2.22324 2.23872 2.26353 2.28319 2.28597 2.29637 2.30235 2.32908 2.34435 2.37902 2.39182 2.41027 2.41347 2.44704 2.47013 2.48816 2.49273 2.51189 2.51617 2.54184 2.56105 2.56188 2.57691 2.58969 2.59177 2.62645 2.63431 2.63796 2.67456 2.70177 2.72473 2.72890 2.72908 2.77747 2.79227 2.84701 2.86964 2.89421 2.95890 2.99183 3.07129 3.07484 3.14088 3.14949 3.17397 3.24785 3.25283 3.27403 3.35820 3.39172 3.43744 3.44798 3.61435 3.75368 3.79504 4.08799 4.09875 4.13132 4.13748 4.14573 4.15665 4.20285 4.29117 4.37769 4.39949 4.50738 4.52129 4.72839 4.93224 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0 -0.0 1.0 -0.6236 0.7817 -0.0 0.7817 0.6236 0.0 -0.1351 0.0049 0.1302 -18.129 0.663 17.467 -6.469 0.236 6.233 -6.047 0.221 5.826 1 C 13 0.9995 -0.0322 0.0 -0.0 0.0 1.0 0.0322 0.9995 0.0 -0.5339 -0.3717 0.9056 -71.642 -49.878 121.52 -25.564 -17.798 43.361 -23.897 -16.637 40.535 2 C 13 0.0 -0.0 1.0 0.6438 0.7652 0.0 0.7652 -0.6438 -0.0 -0.0946 -0.0164 0.111 -12.693 -2.204 14.897 -4.529 -0.786 5.315 -4.234 -0.735 4.969 3 C 13 0.0761 0.9971 0.0 0.9971 -0.0761 -0.0 0.0 -0.0 1.0 -0.0401 0.0056 0.0344 -5.377 0.756 4.621 -1.919 0.27 1.649 -1.794 0.252 1.541 4 C 13 0.0 0.0 1.0 0.3999 0.9166 -0.0 0.9166 -0.3999 -0.0 -0.0426 0.0102 0.0324 -5.713 1.37 4.343 -2.038 0.489 1.55 -1.906 0.457 1.449 5 C 13 0.567 0.8237 -0.0 0.0 -0.0 1.0 0.8237 -0.567 -0.0 -0.0491 0.0092 0.0399 -6.588 1.236 5.352 -2.351 0.441 1.91 -2.197 0.412 1.785 6 C 13 0.0 0.0 1.0 0.9808 0.1949 -0.0 -0.1949 0.9808 -0.0 -0.0977 -0.0146 0.1123 -13.109 -1.957 15.066 -4.678 -0.698 5.376 -4.373 -0.653 5.026 7 C 13 0.5132 0.8583 -0.0 0.0 0.0 1.0 0.8583 -0.5132 -0.0 -0.5355 -0.3861 0.9216 -71.857 -51.817 123.675 -25.64 -18.49 44.13 -23.969 -17.284 41.253 8 C 13 0.0 0.0 1.0 -0.337 0.9415 -0.0 0.9415 0.337 -0.0 -0.1348 0.0057 0.1291 -18.094 0.764 17.33 -6.456 0.273 6.184 -6.036 0.255 5.781 9 C 13 0.4424 0.8968 -0.0 -0.0 0.0 1.0 0.8968 -0.4424 0.0 -0.052 -0.0126 0.0646 -6.975 -1.695 8.671 -2.489 -0.605 3.094 -2.327 -0.566 2.892 10 C 13 0.0 0.0 1.0 0.1161 0.9932 -0.0 0.9932 -0.1161 -0.0 -0.0718 0.0247 0.0472 -9.637 3.308 6.329 -3.439 1.181 2.258 -3.215 1.104 2.111 11 C 13 0.997 0.0771 0.0 -0.0 -0.0 1.0 -0.0771 0.997 0.0 -0.0416 -0.014 0.0556 -5.583 -1.877 7.46 -1.992 -0.67 2.662 -1.862 -0.626 2.488 12 C 13 -0.0 -0.0 1.0 0.9976 -0.0695 0.0 0.0695 0.9976 0.0 -0.0709 0.0308 0.0401 -9.517 4.138 5.379 -3.396 1.476 1.919 -3.175 1.38 1.794 13 C 13 0.9942 -0.1079 0.0 -0.0 -0.0 1.0 0.1079 0.9942 0.0 -0.054 0.0026 0.0514 -7.25 0.35 6.9 -2.587 0.125 2.462 -2.418 0.117 2.302 14 C 13 -0.0 0.0 1.0 -0.2166 0.9763 -0.0 0.9763 0.2166 0.0 -0.0131 -0.0106 0.0238 -7.004 -5.676 12.68 -2.499 -2.025 4.524 -2.336 -1.893 4.23 15 H 1 -0.0 -0.0 1.0 -0.2937 0.9559 0.0 0.9559 0.2937 0.0 -0.0101 -0.0025 0.0126 -5.371 -1.337 6.707 -1.916 -0.477 2.393 -1.791 -0.446 2.237 16 H 1 0.0 0.0 1.0 0.9914 0.1308 -0.0 -0.1308 0.9914 -0.0 -0.0069 -0.0028 0.0098 -3.703 -1.518 5.221 -1.321 -0.542 1.863 -1.235 -0.506 1.742 17 H 1 0.0 0.0 1.0 0.922 -0.3873 -0.0 0.3873 0.922 -0.0 -0.0134 -0.0096 0.023 -7.165 -5.105 12.27 -2.557 -1.822 4.378 -2.39 -1.703 4.093 18 H 1 0.0 0.0 1.0 -0.6977 0.7164 -0.0 0.7164 0.6977 -0.0 -0.0131 -0.0096 0.0227 -6.992 -5.113 12.104 -2.495 -1.824 4.319 -2.332 -1.705 4.038 19 H 1 0.0 0.0 1.0 -0.1139 0.9935 -0.0 0.9935 0.1139 -0.0 -0.0048 -8.0E-4 0.0056 -2.54 -0.442 2.983 -0.907 -0.158 1.064 -0.847 -0.147 0.995 20 H 1 -0.0 -0.0 1.0 -0.0592 0.9982 0.0 0.9982 0.0592 0.0 -0.0035 4.0E-4 0.0031 -1.857 0.221 1.635 -0.662 0.079 0.584 -0.619 0.074 0.546 21 H 1 0.4713 0.2030 0.0000 0.5131 -71.8320 -71.3240 -84.0132 4.5857 0.0001 -0.0001 3.8911 4.3991 -8.2901 4.5857 0.0001 -0.0001 32.2576 7.4032 -0.0000 -4.3671 -10.9333 0.0007 0.0613 -0.0081 -0.0002 0.0001 -2785.7367 -666.4821 -87.2087 75.8998 0.0005 26.2416 -0.0003 0.0001 -0.0001 -591.8382 -566.7065 -146.2615 -0.0012 0.0005 1.9749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -538.1679794 2.02947 0. 2.00042 4.643E-9 1.414E-4 -0.0742907,6.237644,-6.1633533,1.3036906,0.0190056,-0.0281675 C01 [X(C14H8)] 0.1143626 0.1663649 -0.0000209 -0.000200531 0.000140175 -0.000001771 -0.000012501 -0.000106999 0.000001426 0.000306562 -0.000448099 0.000001621 0.000153956 0.000279338 -0.000000829 -0.000294455 -0.000070971 -0.000001440 0.000257301 0.000013538 0.000000222 -0.000127661 0.000225949 0.000000046 -0.000158743 -0.000126768 -0.000000324 0.000311262 -0.000029998 0.000000294 -0.000121777 -0.000000855 0.000000203 0.000217950 -0.000025282 0.000000203 -0.000380082 0.000425647 -0.000001363 -0.000081151 -0.000208816 -0.000000809 0.000170509 -0.000061280 0.000001026 0.000009479 -0.000020522 -0.000000256 -0.000009354 -0.000058840 0.000000907 -0.000010242 0.000004700 0.000000255 0.000043432 -0.000039220 -0.000000279 -0.000025361 0.000010877 0.000000411 -0.000010575 0.000022653 0.000000421 0.000008329 0.000060890 -0.000000156 -0.000046346 0.000013885 0.000000192 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7064,1.7131,-.0018;.9849,.5697,-.0015;-.4218,.4622,-.0064;-1.1303,-.7454,-.0058;-2.5307,-.7702,-.0108;-3.2586,-2.0035,-.0102;-4.634,-2.0195,-.0153;-5.2865,-.7736,-.021;-4.6955,.4416,-.022;-3.2558,.4829,-.0169;-2.5457,1.6894,-.0174;-1.1455,1.722,-.0124;-.3992,2.9439,-.0129;.9711,2.947,-.0078;2.7924,1.7215,.0021;-.5772,-1.6801,-.0013;-2.6994,-2.9361,-.0057;-5.1872,-2.9536,-.0148;-5.2568,1.3723,-.0266;-3.0963,2.6272,-.022;-.9482,3.8813,-.0174;1.5176,3.8862,-.0083; Gaussian 16 GINC-BELVIS22 ZGHIDA anthracene-H2+.a4.q0.m3 EM64L-G16RevB.01 60 C1[X(C14H8)] 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7064,1.7131,-.0018;.9849,.5697,-.0015;-.4218,.4622,-.0064;-1.1303,-.7454,-.0058;-2.5307,-.7702,-.0108;-3.2586,-2.0035,-.0102;-4.634,-2.0195,-.0153;-5.2865,-.7736,-.021;-4.6955,.4416,-.022;-3.2558,.4829,-.0169;-2.5457,1.6894,-.0174;-1.1455,1.722,-.0124;-.3992,2.9439,-.0129;.9711,2.947,-.0078;2.7924,1.7215,.0021;-.5772,-1.6801,-.0013;-2.6994,-2.9361,-.0057;-5.1872,-2.9536,-.0148;-5.2568,1.3723,-.0266;-3.0963,2.6272,-.022;-.9482,3.8813,-.0174;1.5176,3.8862,-.0083; anthracene-H2+.a4.q0.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.352 1.4364 1.0861 1.4107 1.4002 1.4528 1.4006 1.086 1.4321 1.4478 1.3754 1.0874 1.4064 1.0856 1.3513 1.4403 1.0869 1.4 1.4007 1.0875 1.4318 1.3703 1.0864 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 116.9571 122.6952 120.3477 126.6207 124.7659 115.509 119.7251 121.4121 118.9852 119.6027 121.5653 119.0427 119.392 121.2181 118.4969 120.2849 116.9758 121.3022 121.722 126.4244 117.5755 122.9719 119.4525 118.4142 119.4678 122.118 121.8079 119.1063 119.0858 118.5444 118.709 122.7466 121.5442 118.2315 120.2243 120.66 119.0162 120.3238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 18 7 7 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 9 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 -0.0012 179.9988 0.0008 -179.9991 -179.9993 0.0008 -179.9988 0.0012 179.9996 -0.001 -0.0004 179.9989 179.9997 -0.0007 -0.0002 179.9993 -179.9995 0.0008 0.0011 -179.9985 -179.9996 0.0001 0.0 179.9997 179.9996 -0.0006 -0.0001 179.9998 0.0 -179.9993 -179.9997 0.0011 0.0001 179.9993 -0.0001 179.9991 0.0001 -179.9997 -179.9992 0.001 -0.0001 179.9995 179.9997 -0.0007 0.0005 -179.9991 -179.9991 0.0014 0.0004 -179.9999 179.9999 -0.0003 -0.0004 179.9995 179.9999 -0.0002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01411 0.01444 0.01513 0.01577 0.01676 0.01780 0.01916 0.01964 0.02136 0.02143 0.02229 0.02320 0.02384 0.02452 0.02565 0.02574 0.02965 0.03000 0.03030 0.10635 0.10826 0.11048 0.11528 0.11666 0.11912 0.12169 0.12333 0.16414 0.17111 0.17975 0.18508 0.19000 0.19446 0.19681 0.19748 0.20145 0.24607 0.24796 0.29328 0.34289 0.34827 0.35177 0.35639 0.35739 0.35848 0.35936 0.36057 0.36231 0.36316 0.36648 0.38841 0.40313 0.41077 0.41823 0.45930 0.48893 0.49801 0.50781 0.52436 0.52591 Angle between quadratic step and forces= 20.58 degrees. 1 2 0.00028095 0.00000013 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.55495 2.71435 2.05238 2.66591 2.64596 2.74546 2.64680 2.05225 2.70628 2.73590 2.59920 2.05490 2.65773 2.05155 2.55357 2.72181 2.05398 2.64559 2.64689 2.05508 2.70564 2.58957 2.05297 2.05340 2.04129 2.14144 2.10046 2.20995 2.17758 2.01601 2.08960 2.11904 2.07668 2.08746 2.12171 2.07769 2.08378 2.11566 2.06816 2.09937 2.04161 2.11712 2.12445 2.20652 2.05208 2.14626 2.08484 2.06672 2.08511 2.13136 2.12595 2.07880 2.07844 2.06899 2.07186 2.14233 2.12135 2.06353 2.09831 2.10591 2.07723 2.10005 -0.00002 3.14157 0.00001 -3.14158 -3.14158 0.00001 -3.14157 0.00002 3.14159 -0.00002 -0.00001 3.14157 3.14159 -0.00001 -0.00000 3.14158 -3.14158 0.00001 0.00002 -3.14157 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00000 3.14159 -0.00000 -3.14158 -3.14159 0.00002 0.00000 3.14158 -0.00000 3.14158 0.00000 -3.14159 -3.14158 0.00002 -0.00000 3.14158 3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00001 -3.14159 3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00000 0.00002 -0.00010 0.00001 -0.00010 -0.00020 0.00036 0.00011 0.00005 -0.00016 -0.00006 0.00010 -0.00001 -0.00008 0.00001 0.00008 -0.00015 0.00002 0.00001 -0.00019 0.00002 -0.00015 0.00002 0.00005 -0.00001 0.00011 -0.00007 -0.00003 -0.00010 0.00006 0.00003 -0.00010 0.00004 0.00002 -0.00006 -0.00006 0.00001 0.00005 -0.00005 0.00003 0.00002 0.00007 -0.00009 0.00003 -0.00014 0.00009 -0.00006 -0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00002 0.00003 -0.00005 0.00001 0.00005 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00045 0.00006 -0.00029 -0.00067 0.00155 0.00048 0.00016 -0.00061 -0.00028 0.00042 -0.00005 -0.00037 0.00006 0.00036 -0.00068 0.00009 0.00022 -0.00066 0.00009 -0.00046 0.00011 0.00016 -0.00005 0.00050 -0.00051 0.00001 -0.00035 0.00050 0.00006 -0.00056 0.00039 0.00028 -0.00067 -0.00022 -0.00000 0.00023 -0.00028 0.00035 -0.00007 0.00037 -0.00080 0.00044 -0.00067 0.00043 -0.00048 0.00005 -0.00008 -0.00010 0.00018 0.00019 -0.00013 -0.00006 0.00009 -0.00033 0.00023 0.00021 0.00027 -0.00048 -0.00009 0.00049 -0.00040 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00045 0.00006 -0.00029 -0.00067 0.00155 0.00048 0.00016 -0.00061 -0.00028 0.00042 -0.00005 -0.00037 0.00006 0.00036 -0.00068 0.00009 0.00022 -0.00066 0.00009 -0.00046 0.00011 0.00016 -0.00005 0.00050 -0.00051 0.00001 -0.00035 0.00050 0.00006 -0.00056 0.00039 0.00028 -0.00067 -0.00022 -0.00000 0.00023 -0.00028 0.00035 -0.00007 0.00037 -0.00080 0.00044 -0.00067 0.00043 -0.00048 0.00005 -0.00008 -0.00010 0.00018 0.00019 -0.00013 -0.00006 0.00009 -0.00033 0.00023 0.00021 0.00027 -0.00048 -0.00009 0.00049 -0.00040 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 2.55503 2.71390 2.05244 2.66562 2.64529 2.74701 2.64728 2.05241 2.70568 2.73562 2.59961 2.05485 2.65736 2.05161 2.55393 2.72113 2.05407 2.64580 2.64623 2.05517 2.70518 2.58968 2.05313 2.05335 2.04178 2.14093 2.10047 2.20960 2.17808 2.01607 2.08903 2.11943 2.07696 2.08679 2.12149 2.07769 2.08401 2.11538 2.06851 2.09930 2.04198 2.11632 2.12488 2.20585 2.05252 2.14578 2.08489 2.06664 2.08501 2.13154 2.12614 2.07867 2.07838 2.06908 2.07154 2.14257 2.12156 2.06380 2.09783 2.10582 2.07772 2.09965 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 -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 0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000062 0.001283 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.030296e-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 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.352 1.4364 1.0861 1.4107 1.4002 1.4528 1.4006 1.086 1.4321 1.4478 1.3754 1.0874 1.4064 1.0856 1.3513 1.4403 1.0869 1.4 1.4007 1.0875 1.4318 1.3703 1.0864 1.0866 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 116.9571 122.6952 120.3477 126.6207 124.7659 115.509 119.7251 121.4121 118.9852 119.6027 121.5653 119.0427 119.392 121.2181 118.4969 120.2849 116.9758 121.3022 121.722 126.4244 117.5755 122.9719 119.4525 118.4142 119.4678 122.118 121.8079 119.1063 119.0858 118.5444 118.709 122.7466 121.5442 118.2315 120.2243 120.66 119.0162 120.3238 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001 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 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 18 7 7 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 9 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 -0.0012 -180.0012 0.0008 180.0009 180.0007 0.0008 -179.9988 0.0012 -180.0004 -0.001 -0.0004 -180.0011 179.9997 -0.0007 -0.0002 179.9993 180.0005 0.0008 0.0011 180.0015 -179.9996 0.0001 0.0 -180.0003 179.9996 -0.0006 -0.0001 179.9998 0.0 180.0007 180.0003 0.0011 0.0001 -180.0007 -0.0001 179.9991 0.0001 -179.9997 -179.9992 0.001 -0.0001 -180.0005 -180.0003 -0.0007 0.0005 -179.9991 -179.9991 0.0014 0.0004 -179.9999 -180.0001 -0.0003 -0.0004 179.9995 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 250 A 250 A 250 448 250 47 45 737.3087378394 22 22 22 1.00e+00 60 F 0.000000 1.352021 0.000000 2.468537 1.410740 0.000000 3.753805 2.490664 1.400179 0.000000 4.911173 3.762242 2.442640 1.400625 0.000000 6.201986 4.962732 3.758696 2.472380 1.432103 0.000000 7.357488 6.186715 4.888952 3.728164 2.446343 1.375436 0.000000 7.421867 6.413612 5.019247 4.156306 2.755807 2.371660 1.406408 0.000000 6.526972 5.681850 4.273812 3.757675 2.480945 2.836054 2.461874 1.351292 0.000000 5.112419 4.241565 2.834108 2.454920 1.447775 2.486385 2.856799 2.387984 1.440321 0.000000 4.252230 3.703957 2.453033 2.816432 2.459711 3.761127 4.256402 3.684867 2.485681 1.399985 0.000000 2.851884 2.422031 1.452836 2.467495 2.851314 4.283097 5.115526 4.834889 3.773905 2.447229 1.400672 0.000000 2.438945 2.748194 2.481751 3.761078 4.282276 5.714299 6.524474 6.140482 4.971918 3.770517 2.486242 1.431762 0.000000 1.436371 2.377358 2.848538 4.248536 5.106902 6.511415 7.488894 7.280170 6.195818 4.892741 3.734977 2.445536 1.370341 0.000000 1.086073 2.143333 3.452063 4.633927 5.877419 7.105696 8.315440 8.455438 7.596561 6.173759 5.338300 3.937911 3.417735 2.195242 0.000000 4.090004 2.738859 2.147935 1.086004 2.154978 2.700890 4.070972 4.795738 4.632728 3.442854 3.902412 3.449197 4.627377 4.879235 4.787972 0.000000 6.405111 5.085665 4.090975 2.694611 2.172411 1.087408 2.140748 3.371843 3.923430 3.463931 4.628066 4.910427 6.313862 6.934204 7.200875 2.466020 0.000000 8.324643 7.106902 5.863225 4.618942 3.438644 2.149891 1.085633 2.182247 3.430624 3.942047 5.341827 6.180367 7.596416 8.528909 9.248290 4.782691 2.487885 0.000000 6.971607 6.293150 4.920014 4.638304 3.467381 3.922923 3.448571 2.146171 1.086920 2.189853 2.729592 4.126247 5.105566 6.423994 8.056883 5.587184 5.010316 4.326516 0.000000 4.888999 4.570579 3.441040 3.903926 3.444250 4.633606 4.894553 4.045069 2.708212 2.150299 1.087502 2.150695 2.715694 4.080057 5.958066 4.989912 5.577476 5.959668 2.498518 0.000000 3.427581 3.834580 3.459402 4.630388 4.913399 6.322172 6.957391 6.363149 5.086699 4.107890 2.712332 2.168351 1.086387 2.134684 4.319436 5.573779 7.038754 8.042761 4.985972 2.487457 0.000000 2.181290 3.359024 3.935049 5.335109 6.170166 7.582957 8.527575 8.246805 7.104122 5.862437 4.619184 3.431587 2.135917 1.086613 2.512208 5.947378 8.020370 9.577971 7.225880 4.782667 2.465829 0.000000 C14H8(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.63,-.8503,0;2.4102,-1.4335,0;1.1626,-.7749,0;-.0804,-1.4195,0;-1.2787,-.6944,0;-2.5518,-1.3502,0;-3.7242,-.631,0;-3.6126,.771,0;-2.4651,1.4845,0;-1.2247,.7524,0;.019,1.3952,0;1.2213,.6767,0;2.5039,1.3131,0;3.6652,.5857,0;4.5535,-1.4218,0;-.1103,-2.5051,0;-2.5754,-2.4374,0;-4.6901,-1.1268,0;-2.4443,2.5712,0;.0527,2.4822,0;2.5387,2.399,0;4.628,1.0893,0; 2.2306423 0.4618833 0.3826506 1 -538.167979386 2.0295 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=993063631. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.72D-14 1.45D-09 XBig12= 1.02D+03 1.53D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.72D-14 1.45D-09 XBig12= 1.21D+02 1.35D+00. 66 vectors produced by pass 2 Test12= 2.72D-14 1.45D-09 XBig12= 2.27D+00 1.92D-01. 66 vectors produced by pass 3 Test12= 2.72D-14 1.45D-09 XBig12= 1.93D-02 2.82D-02. 66 vectors produced by pass 4 Test12= 2.72D-14 1.45D-09 XBig12= 1.74D-04 2.24D-03. 66 vectors produced by pass 5 Test12= 2.72D-14 1.45D-09 XBig12= 7.09D-07 9.71D-05. 56 vectors produced by pass 6 Test12= 2.72D-14 1.45D-09 XBig12= 2.32D-09 3.70D-06. 22 vectors produced by pass 7 Test12= 2.72D-14 1.45D-09 XBig12= 9.12D-12 3.15D-07. 3 vectors produced by pass 8 Test12= 2.72D-14 1.45D-09 XBig12= 3.46D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 477 with 69 vectors. Isotropic polarizability for W= 0.000000 150.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.812 1.284 145.010 0.000 0.000 45.068 454.669 -2.705 285.055 0.000 0.000 72.010 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 C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.00076 0.33358 0.00857 0.02591 -0.00824 0.03898 0.00591 0.34060 0.00069 0.04628 0.00555 0.03439 -0.00969 0.04565 0.01294 -0.00086 0.00324 0.00946 0.01302 0.00257 0.00169 0.00332 -0.42747 187.50664 4.81614 14.56119 -4.63375 21.90970 3.32160 191.44784 0.39033 26.01253 3.12227 19.32771 -5.44716 25.66187 28.91149 -1.92308 7.24992 21.14327 29.10458 5.75087 3.77263 7.42691 -0.15253 66.90703 1.71852 5.19580 -1.65344 7.81793 1.18523 68.31335 0.13928 9.28192 1.11410 6.89661 -1.94368 9.15679 10.31634 -0.68620 2.58695 7.54444 10.38524 2.05205 1.34617 2.65011 -0.14259 62.54548 1.60649 4.85709 -1.54565 7.30829 1.10796 63.86012 0.13020 8.67684 1.04148 6.44703 -1.81698 8.55988 9.64384 -0.64147 2.41831 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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)|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) 0 3-A -538.1679794 2.029471 0. 2.00042 1.86E-9 1.414E-4 0.1681019 0.1775204 -0.0742964,6.2376444,-6.163348,1.3036801,0.0190055,-0.0281675 C01 [X(C14H8)] 0.1143628 0.1663658 -0.0000209 0.0441071 -0.1296051 0.000843 -0.0529143 -0.1685296 0.0000126 0.000641 -0.0002664 -0.091022 0.0721759 0.1199882 0.0003468 0.0240167 -0.0895122 0.0000376 0.0005997 0.000384 -0.1080735 -0.0411324 0.0379273 -0.0004963 0.1574258 -0.0802891 0.0009684 -0.000814 0.0005289 0.0664171 0.0803686 -0.0503196 0.0009052 -0.0818072 0.1573164 -0.0010602 0.0009889 -0.0009396 -0.1301641 -0.0511518 0.0884218 -0.0005506 0.045154 -0.1417109 0.000633 -0.0004363 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7064,1.7131,-.0018;.9849,.5697,-.0015;-.4218,.4622,-.0064;-1.1303,-.7454,-.0058;-2.5307,-.7702,-.0108;-3.2586,-2.0035,-.0102;-4.634,-2.0195,-.0153;-5.2865,-.7736,-.021;-4.6955,.4416,-.022;-3.2558,.4829,-.0169;-2.5457,1.6894,-.0174;-1.1455,1.722,-.0124;-.3992,2.9439,-.0129;.9711,2.947,-.0078;2.7924,1.7215,.0021;-.5772,-1.6801,-.0013;-2.6994,-2.9361,-.0057;-5.1872,-2.9536,-.0148;-5.2568,1.3723,-.0266;-3.0963,2.6272,-.022;-.9482,3.8813,-.0174;1.5176,3.8862,-.0083; Gaussian 16 23-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C14H8)] 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7064,1.7131,-.0018;.9849,.5697,-.0015;-.4218,.4622,-.0064;-1.1303,-.7454,-.0058;-2.5307,-.7702,-.0108;-3.2586,-2.0035,-.0102;-4.634,-2.0195,-.0153;-5.2865,-.7736,-.021;-4.6955,.4416,-.022;-3.2558,.4829,-.0169;-2.5457,1.6894,-.0174;-1.1455,1.722,-.0124;-.3992,2.9439,-.0129;.9711,2.947,-.0078;2.7924,1.7215,.0021;-.5772,-1.6801,-.0013;-2.6994,-2.9361,-.0057;-5.1872,-2.9536,-.0148;-5.2568,1.3723,-.0266;-3.0963,2.6272,-.022;-.9482,3.8813,-.0174;1.5176,3.8862,-.0083; chk=anthracene-H2+.a4.q0.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 anthracene-H2+.a4.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.a4.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 47 45 737.3087378394 22 22 22 1.00e+00 60 F 0.000000 1.352021 0.000000 2.468537 1.410740 0.000000 3.753805 2.490664 1.400179 0.000000 4.911173 3.762242 2.442640 1.400625 0.000000 6.201986 4.962732 3.758696 2.472380 1.432103 0.000000 7.357488 6.186715 4.888952 3.728164 2.446343 1.375436 0.000000 7.421867 6.413612 5.019247 4.156306 2.755807 2.371660 1.406408 0.000000 6.526972 5.681850 4.273812 3.757675 2.480945 2.836054 2.461874 1.351292 0.000000 5.112419 4.241565 2.834108 2.454920 1.447775 2.486385 2.856799 2.387984 1.440321 0.000000 4.252230 3.703957 2.453033 2.816432 2.459711 3.761127 4.256402 3.684867 2.485681 1.399985 0.000000 2.851884 2.422031 1.452836 2.467495 2.851314 4.283097 5.115526 4.834889 3.773905 2.447229 1.400672 0.000000 2.438945 2.748194 2.481751 3.761078 4.282276 5.714299 6.524474 6.140482 4.971918 3.770517 2.486242 1.431762 0.000000 1.436371 2.377358 2.848538 4.248536 5.106902 6.511415 7.488894 7.280170 6.195818 4.892741 3.734977 2.445536 1.370341 0.000000 1.086073 2.143333 3.452063 4.633927 5.877419 7.105696 8.315440 8.455438 7.596561 6.173759 5.338300 3.937911 3.417735 2.195242 0.000000 4.090004 2.738859 2.147935 1.086004 2.154978 2.700890 4.070972 4.795738 4.632728 3.442854 3.902412 3.449197 4.627377 4.879235 4.787972 0.000000 6.405111 5.085665 4.090975 2.694611 2.172411 1.087408 2.140748 3.371843 3.923430 3.463931 4.628066 4.910427 6.313862 6.934204 7.200875 2.466020 0.000000 8.324643 7.106902 5.863225 4.618942 3.438644 2.149891 1.085633 2.182247 3.430624 3.942047 5.341827 6.180367 7.596416 8.528909 9.248290 4.782691 2.487885 0.000000 6.971607 6.293150 4.920014 4.638304 3.467381 3.922923 3.448571 2.146171 1.086920 2.189853 2.729592 4.126247 5.105566 6.423994 8.056883 5.587184 5.010316 4.326516 0.000000 4.888999 4.570579 3.441040 3.903926 3.444250 4.633606 4.894553 4.045069 2.708212 2.150299 1.087502 2.150695 2.715694 4.080057 5.958066 4.989912 5.577476 5.959668 2.498518 0.000000 3.427581 3.834580 3.459402 4.630388 4.913399 6.322172 6.957391 6.363149 5.086699 4.107890 2.712332 2.168351 1.086387 2.134684 4.319436 5.573779 7.038754 8.042761 4.985972 2.487457 0.000000 2.181290 3.359024 3.935049 5.335109 6.170166 7.582957 8.527575 8.246805 7.104122 5.862437 4.619184 3.431587 2.135917 1.086613 2.512208 5.947378 8.020370 9.577971 7.225880 4.782667 2.465829 0.000000 C14H8(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.63,-.8503,0;2.4102,-1.4335,0;1.1626,-.7749,0;-.0804,-1.4195,0;-1.2787,-.6944,0;-2.5518,-1.3502,0;-3.7242,-.631,0;-3.6126,.771,0;-2.4651,1.4845,0;-1.2247,.7524,0;.019,1.3952,0;1.2213,.6767,0;2.5039,1.3131,0;3.6652,.5857,0;4.5535,-1.4218,0;-.1103,-2.5051,0;-2.5754,-2.4374,0;-4.6901,-1.1268,0;-2.4443,2.5712,0;.0527,2.4822,0;2.5387,2.399,0;4.628,1.0893,0; 2.2306423 0.4618833 0.3826506 17 -538.322387222 2.0266 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 C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 0.00915 0.31488 0.01570 0.02629 -0.00692 0.04019 0.01452 0.32218 0.01178 0.04745 0.00832 0.03431 -0.00671 0.04730 0.01276 -0.00079 0.00324 0.00933 0.01284 0.00235 0.00149 0.00330 5.14084 176.99367 8.82513 14.77799 -3.89236 22.59061 8.16312 181.09822 6.62334 26.67305 4.67817 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0.08108 0.09401 0.09746 0.09882 0.09993 0.10399 0.10868 0.11408 0.11486 0.11696 0.11983 0.12273 0.12358 0.12826 0.13243 0.13320 0.13876 0.13898 0.14634 0.15152 0.15792 0.16585 0.16945 0.17502 0.18190 0.18566 0.18602 0.19381 0.19443 0.19932 0.20147 0.20377 0.21507 0.21784 0.22554 0.22633 0.22854 0.23416 0.24095 0.24461 0.25280 0.25617 0.26118 0.26702 0.27165 0.27774 0.27986 0.28352 0.28809 0.29126 0.29462 0.30023 0.30068 0.30503 0.31041 0.31073 0.31376 0.32184 0.32951 0.33724 0.34786 0.35541 0.36592 0.36868 0.37332 0.38086 0.38793 0.39498 0.39728 0.40144 0.40221 0.40426 0.40911 0.42196 0.43431 0.44299 0.44561 0.44612 0.44738 0.45310 0.45863 0.46484 0.46653 0.47123 0.47756 0.47860 0.48285 0.48439 0.49348 0.51268 0.52088 0.52108 0.52967 0.53192 0.54135 0.54144 0.55303 0.55516 0.55660 0.55776 0.56287 0.57184 0.57667 0.58064 0.58924 0.59270 0.59683 0.60003 0.60241 0.61042 0.62039 0.62396 0.62843 0.63375 0.63876 0.64352 0.64562 0.64817 0.65233 0.65791 0.66876 0.67011 0.67049 0.67906 0.68543 0.68899 0.69175 0.71233 0.71425 0.72347 0.73196 0.73327 0.74029 0.74173 0.74969 0.75345 0.75585 0.76312 0.77256 0.77442 0.77667 0.78703 0.79928 0.80189 0.80813 0.81792 0.82667 0.83036 0.83088 0.84096 0.85165 0.86281 0.86984 0.87533 0.88115 0.88980 0.90567 0.90708 0.91473 0.92356 0.92698 0.93685 0.94312 0.94352 0.95033 0.95928 0.96474 0.96986 0.99058 0.99309 1.00846 1.01989 1.02380 1.03211 1.04706 1.05727 1.05957 1.07209 1.08945 1.09261 1.09290 1.11404 1.11650 1.13480 1.14128 1.15172 1.16871 1.18530 1.19227 1.20479 1.21629 1.22036 1.22353 1.25756 1.26156 1.27372 1.27838 1.28309 1.29826 1.30906 1.31289 1.31690 1.32290 1.33785 1.34755 1.36125 1.37552 1.38177 1.38769 1.39894 1.40001 1.41554 1.42060 1.43147 1.43924 1.44695 1.45160 1.45224 1.46538 1.47674 1.48763 1.49313 1.49629 1.50538 1.51917 1.51990 1.52429 1.53849 1.55407 1.55502 1.56221 1.58699 1.58995 1.60454 1.60820 1.60854 1.63382 1.64745 1.66814 1.67233 1.68766 1.68783 1.71985 1.72555 1.72620 1.72964 1.74061 1.76399 1.76423 1.77691 1.79004 1.80547 1.81891 1.82266 1.84168 1.85952 1.87117 1.89049 1.92515 1.93527 1.94279 1.97243 1.98022 1.98276 1.98808 1.98987 2.00242 2.00475 2.01457 2.02707 2.03690 2.06789 2.07403 2.07934 2.09493 2.10340 2.10424 2.11516 2.12505 2.14967 2.16183 2.21423 2.22223 2.24160 2.24672 2.24687 2.27860 2.28791 2.32117 2.32675 2.34012 2.34097 2.36001 2.37672 2.38753 2.39354 2.40769 2.42550 2.44111 2.44490 2.49941 2.53251 2.54516 2.55533 2.57844 2.59694 2.59747 2.60864 2.61046 2.63586 2.64037 2.65309 2.66363 2.68758 2.70395 2.71387 2.71612 2.71854 2.72736 2.74623 2.74937 2.75717 2.76169 2.76859 2.78551 2.79728 2.79897 2.81304 2.82084 2.82877 2.83067 2.83466 2.84065 2.85428 2.86343 2.86438 2.88305 2.88437 2.91779 2.91977 2.92755 2.92918 2.94232 2.95609 2.96445 2.96613 2.98592 2.99060 2.99826 3.00102 3.00347 3.01942 3.03101 3.04349 3.04399 3.04440 3.06706 3.08097 3.08789 3.08923 3.09242 3.11286 3.13018 3.13981 3.15791 3.15975 3.17736 3.18250 3.19697 3.21350 3.21755 3.22579 3.25030 3.25053 3.26949 3.28239 3.29081 3.30598 3.31327 3.32536 3.33136 3.33731 3.34912 3.37686 3.38283 3.39474 3.41435 3.41996 3.42854 3.43340 3.45118 3.45528 3.47321 3.48446 3.49193 3.50619 3.52692 3.55841 3.56810 3.58562 3.59349 3.60480 3.63787 3.64572 3.66556 3.67910 3.68852 3.73457 3.74221 3.75313 3.75357 3.76765 3.79445 3.80023 3.80322 3.82230 3.83006 3.84545 3.85559 3.86504 3.87333 3.87818 3.88395 3.88676 3.92055 3.93027 3.93986 3.96386 3.97273 3.98474 4.00398 4.01494 4.06073 4.07511 4.10383 4.15374 4.17884 4.19422 4.20780 4.22499 4.24911 4.27064 4.28653 4.30488 4.31482 4.31622 4.34748 4.35258 4.35515 4.36578 4.37675 4.40966 4.42181 4.44136 4.45603 4.46109 4.46793 4.49141 4.51015 4.51846 4.55618 4.56147 4.56401 4.60181 4.61270 4.61530 4.63604 4.65170 4.65971 4.69163 4.74019 4.76131 4.77452 4.77904 4.78776 4.80293 4.80990 4.86718 4.88840 4.89634 4.92019 4.93701 4.95388 4.98888 5.00673 5.04009 5.09168 5.13628 5.14589 5.16871 5.19113 5.36999 5.44568 5.60940 5.62230 5.67037 5.77883 5.80413 5.87001 5.92514 5.94631 5.96715 6.01281 6.33511 6.35908 6.39339 6.43981 6.75078 7.09451 7.11199 7.11978 7.14323 7.16086 7.19873 7.21118 7.22266 7.22559 7.23370 7.25381 7.26454 7.27621 7.27893 7.32034 7.32804 7.33890 7.35205 7.36727 7.37119 7.37493 7.40046 7.43153 7.45120 7.46609 7.49758 7.50112 7.51918 7.52895 7.53421 7.56768 7.58916 7.60396 7.60850 7.63217 7.64944 7.67111 7.67656 7.72618 7.77310 7.77765 7.84016 7.84701 7.86468 7.86508 7.88293 7.89492 7.93535 7.96054 8.02129 8.05930 8.06264 8.08377 8.12766 8.14699 8.18129 8.21293 8.24583 8.24712 8.27183 8.37143 8.38871 8.39398 8.39448 8.40854 8.41474 8.42037 8.42185 8.42515 8.44327 8.45175 8.45644 8.47733 8.48907 8.51130 8.54632 8.59178 8.64103 8.68100 8.70289 8.73977 8.79541 8.86993 9.25162 9.34777 9.41994 9.48197 9.51735 9.59132 9.63758 9.66401 9.74881 9.76639 9.77121 24.75660 24.90884 25.08159 25.19888 25.24860 25.31206 25.52333 25.56587 25.75738 25.85825 25.86514 25.88925 26.02710 26.06723 3-A. -0.0 -0.0 1.0 -0.645 0.7642 -0.0 0.7642 0.645 0.0 -0.1379 0.0044 0.1336 -18.511 0.585 17.927 -6.605 0.209 6.397 -6.175 0.195 5.98 1 C 13 0.9995 -0.0328 0.0 -0.0 0.0 1.0 0.0328 0.9995 -0.0 -0.5776 -0.4182 0.9958 -77.514 -56.112 133.626 -27.659 -20.022 47.681 -25.856 -18.717 44.573 2 C 13 0.0 -0.0 1.0 0.6577 0.7533 0.0 0.7533 -0.6577 -0.0 -0.0971 -0.0176 0.1147 -13.026 -2.36 15.386 -4.648 -0.842 5.49 -4.345 -0.787 5.132 3 C 13 0.0761 0.9971 0.0 0.9971 -0.0761 -0.0 0.0 -0.0 1.0 -0.0404 0.0071 0.0333 -5.42 0.947 4.472 -1.934 0.338 1.596 -1.808 0.316 1.492 4 C 13 0.0 0.0 1.0 0.3987 0.9171 -0.0 0.9171 -0.3987 -0.0 -0.0422 0.0101 0.032 -5.657 1.357 4.3 -2.019 0.484 1.534 -1.887 0.453 1.434 5 C 13 0.561 0.8278 -0.0 0.0 -0.0 1.0 0.8278 -0.561 -0.0 -0.0518 0.0058 0.046 -6.958 0.78 6.178 -2.483 0.278 2.204 -2.321 0.26 2.061 6 C 13 0.0 0.0 1.0 0.9747 0.2234 -0.0 -0.2234 0.9747 -0.0 -0.0999 -0.0162 0.1161 -13.41 -2.169 15.579 -4.785 -0.774 5.559 -4.473 -0.724 5.197 7 C 13 0.5135 0.8581 -0.0 0.0 0.0 1.0 0.8581 -0.5135 -0.0 -0.5797 -0.4332 1.0129 -77.784 -58.134 135.917 -27.755 -20.744 48.499 -25.946 -19.391 45.337 8 C 13 0.0 0.0 1.0 -0.3154 0.949 -0.0 0.949 0.3154 -0.0 -0.1369 0.005 0.132 -18.376 0.668 17.708 -6.557 0.238 6.319 -6.13 0.223 5.907 9 C 13 0.4539 0.8911 -0.0 -0.0 0.0 1.0 0.8911 -0.4539 0.0 -0.0547 -0.0158 0.0706 -7.343 -2.124 9.468 -2.62 -0.758 3.378 -2.449 -0.709 3.158 10 C 13 0.0 0.0 1.0 0.1164 0.9932 -0.0 0.9932 -0.1164 -0.0 -0.072 0.0244 0.0476 -9.661 3.273 6.388 -3.447 1.168 2.279 -3.223 1.092 2.131 11 C 13 0.998 0.0635 0.0 -0.0 -0.0 1.0 -0.0635 0.998 0.0 -0.0432 -0.0168 0.06 -5.798 -2.253 8.051 -2.069 -0.804 2.873 -1.934 -0.751 2.685 12 C 13 -0.0 -0.0 1.0 0.998 -0.0627 0.0 0.0627 0.998 0.0 -0.0711 0.031 0.0401 -9.542 4.157 5.385 -3.405 1.483 1.922 -3.183 1.387 1.796 13 C 13 0.9952 -0.098 0.0 -0.0 -0.0 1.0 0.098 0.9952 0.0 -0.0571 -0.0012 0.0584 -7.664 -0.166 7.83 -2.735 -0.059 2.794 -2.556 -0.055 2.612 14 C 13 -0.0 1.0E-4 1.0 -0.1914 0.9815 -1.0E-4 0.9815 0.1914 0.0 -0.013 -0.0112 0.0241 -6.91 -5.974 12.883 -2.465 -2.132 4.597 -2.305 -1.993 4.297 15 H 1 -0.0 -0.0 1.0 -0.27 0.9629 0.0 0.9629 0.27 0.0 -0.0099 -0.0026 0.0125 -5.268 -1.403 6.671 -1.88 -0.501 2.38 -1.757 -0.468 2.225 16 H 1 0.0 0.0 1.0 0.9931 0.1172 -0.0 -0.1172 0.9931 -0.0 -0.0067 -0.0024 0.0091 -3.566 -1.301 4.867 -1.273 -0.464 1.737 -1.19 -0.434 1.623 17 H 1 0.0 0.0 1.0 0.9153 -0.4028 -0.0 0.4028 0.9153 -0.0 -0.0132 -0.0103 0.0235 -7.037 -5.491 12.529 -2.511 -1.959 4.471 -2.347 -1.832 4.179 18 H 1 0.0 0.0 1.0 0.7164 -0.6977 0.0 0.6977 0.7164 -0.0 -0.0129 -0.0101 0.0231 -6.896 -5.411 12.307 -2.461 -1.931 4.391 -2.3 -1.805 4.105 19 H 1 0.0 0.0 1.0 -0.1355 0.9908 -0.0 0.9908 0.1355 -0.0 -0.0049 -6.0E-4 0.0055 -2.607 -0.316 2.923 -0.93 -0.113 1.043 -0.87 -0.105 0.975 20 H 1 -0.0 -0.0 1.0 -0.0928 0.9957 0.0 0.9957 0.0928 0.0 -0.0037 7.0E-4 0.003 -1.952 0.373 1.58 -0.697 0.133 0.564 -0.651 0.124 0.527 21 H 1 0.5515 0.2485 0.0000 0.6049 -74.4908 -73.4276 -86.8222 5.1125 0.0001 -0.0001 3.7561 4.8192 -8.5753 5.1125 0.0001 -0.0001 37.6810 9.0235 -0.0000 -4.9202 -12.5785 0.0008 0.1704 0.0862 -0.0002 0.0001 -2886.2838 -692.1176 -103.6015 88.7422 0.0007 32.9106 -0.0004 0.0001 -0.0001 -616.0939 -594.6422 -156.6282 -0.0014 0.0006 3.0865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BELVIS22 ZGHIDA 2020-01-23T00:00:00.000 0 anthracene-H2+.a4.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-538.3223872 S2=2.026625 S2-1=0. S2A=2.000356 RMSD=3.955e-09 Dipole=0.1315099,0.1983403,-0.0000425 Quadrupole=-0.4106039,6.7860034,-6.3753995,1.2868995,0.0186048,-0.0302478 PG=C01 [X(C14H8)] 0 1.7063980292 1.7130827573 -0.0018431315 0 0.9848735432 0.5696831652 -0.0014837394 0 -0.4217614718 0.462246743 -0.0063716817 0 -1.130268953 -0.7454445742 -0.0057717893 0 -2.5306653216 -0.7702283077 -0.0108484097 0 -3.2586266993 -2.0035134164 -0.0102423104 0 -4.6339602165 -2.0195179805 -0.0152584279 0 -5.2864514807 -0.7736424881 -0.0209745213 0 -4.6954951999 0.4415778331 -0.0220370844 0 -3.2557749287 0.4828611425 -0.0168510671 0 -2.5457372013 1.689427713 -0.017447042 0 -1.1454529207 1.7219950047 -0.012377688 0 -0.3991790023 2.9438864127 -0.0128618132 0 0.971149048 2.9469933216 -0.0078238082 0 2.7924310118 1.7214646817 0.0021457365 0 -0.5771909611 -1.6800507883 -0.0012740557 0 -2.6993699774 -2.9360726647 -0.0057076908 0 -5.1871768143 -2.9536217844 -0.0147940403 0 -5.2568315375 1.3723172279 -0.026592974 0 -3.096333918 2.6272349627 -0.0219775096 0 -0.9481654156 3.881346222 -0.017368047 0 1.5176420873 3.8861805568 -0.0083039051