Gaussian 16 GINC-BELVIS16 ZGHIDA anthracene-H2+.c3.q0.m1 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 46 46 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C14H8)] C1[X(C14H8)] RB3LYP 6-31G(d,p) FOpt #opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 0 1 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;1.5573,-.4403,.0066;-.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+.c3.q0.m1.gjf-169148/Gau-17073.inp" -scrdir="/temporal/zghida/anthracene-H2+.c3.q0.m1.gjf-169148/" chk=anthracene-H2+.c3.q0.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 anthracene-H2+.c3.q0.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.3646 1.4258 1.4328 1.1005 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 1 1 3 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 2 2 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 3 15 15 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 120.7675 121.1578 118.0746 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 14 2 2 1 1 15 15 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 2 2 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 3 3 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 15 13 22 4 12 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 -179.9786 0.078 179.9999 -179.9865 0.065 -0.106 179.9455 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 448 250 739.6031531996 22 1.00e+00 60 F Berny optimization. local minimum Step number 14 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00708 0.01281 0.01764 0.01786 0.01837 0.01858 0.01895 0.01969 0.01978 0.02056 0.02098 0.02100 0.02102 0.02134 0.02167 0.02240 0.02363 0.02378 0.02537 0.11941 0.15160 0.15846 0.15849 0.15931 0.15981 0.15982 0.15999 0.17492 0.21828 0.22401 0.23146 0.23479 0.23866 0.24103 0.24501 0.24951 0.33363 0.33577 0.33630 0.33631 0.33633 0.33675 0.33682 0.33935 0.35694 0.35956 0.38525 0.38614 0.40255 0.40426 0.41182 0.41777 0.44144 0.44959 0.45340 0.45934 0.49856 0.50874 0.51340 0.55814 -2.02625524e-07 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 2.55725 2.63085 2.73103 2.05760 2.63785 2.73429 2.66307 2.05413 2.68271 2.73429 2.63178 2.05665 2.63085 2.05604 2.55726 2.73103 2.05761 2.63785 2.66307 2.05413 2.68271 2.63178 2.05665 2.05604 2.17945 2.05791 2.15235 2.07156 2.13905 2.06050 2.07875 2.12499 2.08205 2.07607 2.12037 2.07945 2.08294 2.10334 2.07776 2.09425 2.06079 2.08149 2.13462 2.17945 2.05791 2.15234 2.07156 2.06051 2.07875 2.13905 2.12499 2.08205 2.07608 2.07945 2.08294 2.12037 2.10334 2.07776 2.09425 2.06079 2.13462 2.08149 0.19130 -2.89314 -0.03424 -3.05453 3.04501 -0.20363 -0.15102 2.88352 3.03292 -0.12206 -0.00055 3.12766 -3.03780 0.07280 0.00053 3.11114 3.11047 0.00055 -0.01778 -3.12770 3.08958 0.08221 -0.08374 -3.09112 3.03780 -0.00054 -0.07280 -3.11115 0.10783 -2.91626 3.11394 0.08985 0.03423 3.05453 -0.19130 2.89314 0.20364 -3.04500 -2.88351 0.15103 0.00055 -3.12766 -3.03292 0.12205 -0.00055 -3.11047 3.12771 0.01779 0.08374 3.09112 -3.08959 -0.08221 -0.10782 2.91627 -3.11394 -0.08985 -0.00005 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00006 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00006 -0.00010 -0.00003 0.00001 -0.00008 0.00006 0.00005 0.00002 -0.00011 0.00006 0.00003 0.00000 -0.00010 -0.00000 -0.00006 -0.00003 0.00001 -0.00008 0.00005 0.00002 -0.00011 0.00003 0.00000 -0.00000 0.00016 -0.00004 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00003 0.00002 -0.00005 -0.00004 -0.00003 0.00007 -0.00007 0.00007 0.00002 -0.00001 -0.00010 0.00013 0.00016 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00003 0.00002 -0.00005 -0.00003 0.00007 -0.00004 -0.00007 0.00008 0.00002 -0.00001 0.00013 -0.00010 -0.00119 -0.00100 0.00096 0.00068 0.00058 0.00074 0.00040 0.00056 0.00025 0.00023 0.00009 0.00006 -0.00024 -0.00013 -0.00009 0.00002 0.00003 -0.00009 0.00005 -0.00007 -0.00001 -0.00031 0.00011 -0.00019 0.00025 0.00009 0.00013 -0.00002 0.00026 -0.00002 0.00056 0.00028 -0.00097 -0.00069 0.00120 0.00098 -0.00075 -0.00059 -0.00054 -0.00037 -0.00010 -0.00007 -0.00026 -0.00024 0.00009 -0.00002 0.00007 -0.00004 -0.00010 0.00018 0.00001 0.00030 -0.00026 0.00002 -0.00056 -0.00027 -0.00013 0.00001 0.00021 -0.00002 0.00000 -0.00005 0.00001 -0.00003 0.00010 -0.00006 -0.00001 -0.00002 0.00001 -0.00001 -0.00013 0.00021 -0.00003 0.00000 0.00001 -0.00003 0.00010 -0.00001 -0.00002 -0.00001 0.00017 -0.00011 0.00016 -0.00006 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00006 0.00000 -0.00005 -0.00010 0.00015 -0.00004 0.00017 -0.00011 0.00016 -0.00006 0.00003 0.00002 -0.00005 -0.00004 0.00003 0.00001 0.00002 -0.00004 0.00002 0.00006 -0.00000 -0.00005 -0.00010 -0.00004 0.00015 -0.00011 0.00002 0.00010 -0.00002 0.00009 -0.00000 -0.00003 -0.00012 -0.00009 -0.00008 -0.00000 0.00001 0.00009 0.00012 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00009 0.00007 0.00012 0.00009 -0.00010 -0.00000 -0.00012 -0.00003 -0.00001 -0.00011 0.00002 -0.00008 -0.00009 0.00003 0.00010 -0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00000 0.00000 0.00009 0.00010 0.00000 -0.00003 -0.00000 -0.00004 -0.00012 -0.00009 -0.00008 -0.00006 0.00000 0.00011 -0.00003 0.00008 -0.00019 -0.00009 0.00018 -0.00002 -0.00008 0.00000 0.00006 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00009 -0.00001 -0.00019 0.00018 -0.00002 -0.00008 0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00033 -0.00014 0.00017 -0.00004 -0.00006 0.00004 0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00008 -0.00003 -0.00010 0.00005 0.00010 0.00034 -0.00014 0.00017 -0.00004 0.00004 0.00002 -0.00006 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00002 -0.00001 0.00008 -0.00003 -0.00010 0.00010 0.00005 -0.00130 -0.00098 0.00106 0.00066 0.00068 0.00075 0.00037 0.00044 0.00016 0.00015 0.00009 0.00007 -0.00015 -0.00001 -0.00009 0.00006 0.00006 -0.00009 0.00007 -0.00008 0.00008 -0.00024 0.00022 -0.00009 0.00015 0.00009 0.00001 -0.00005 0.00026 -0.00013 0.00058 0.00020 -0.00106 -0.00066 0.00131 0.00097 -0.00075 -0.00068 -0.00044 -0.00038 -0.00010 -0.00007 -0.00017 -0.00014 0.00010 -0.00005 0.00007 -0.00008 -0.00022 0.00009 -0.00007 0.00024 -0.00027 0.00013 -0.00059 -0.00019 2.55707 2.63076 2.73122 2.05759 2.63778 2.73429 2.66314 2.05412 2.68269 2.73429 2.63180 2.05664 2.63076 2.05603 2.55707 2.73122 2.05759 2.63778 2.66314 2.05412 2.68269 2.63180 2.05664 2.05603 2.17979 2.05777 2.15251 2.07151 2.13899 2.06055 2.07877 2.12497 2.08210 2.07604 2.12035 2.07944 2.08297 2.10333 2.07784 2.09422 2.06068 2.08154 2.13471 2.17979 2.05777 2.15251 2.07151 2.06055 2.07877 2.13899 2.12497 2.08210 2.07603 2.07944 2.08297 2.12034 2.10333 2.07784 2.09422 2.06068 2.13471 2.08154 0.19000 -2.89412 -0.03318 -3.05387 3.04569 -0.20289 -0.15065 2.88396 3.03307 -0.12192 -0.00047 3.12773 -3.03795 0.07279 0.00045 3.11120 3.11053 0.00047 -0.01771 -3.12778 3.08966 0.08197 -0.08352 -3.09121 3.03795 -0.00045 -0.07280 -3.11120 0.10809 -2.91639 3.11453 0.09004 0.03317 3.05386 -0.19000 2.89411 0.20289 -3.04568 -2.88396 0.15066 0.00046 -3.12773 -3.03308 0.12191 -0.00046 -3.11052 3.12778 0.01771 0.08352 3.09121 -3.08966 -0.08197 -0.10809 2.91640 -3.11452 -0.09004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.001176 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.609060e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.3532 1.3922 1.4452 1.0888 1.3959 1.4469 1.4092 1.087 1.4196 1.4469 1.3927 1.0883 1.3922 1.088 1.3532 1.4452 1.0888 1.3959 1.4092 1.087 1.4196 1.3927 1.0883 1.088 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 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 2 2 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 3 15 15 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 22 124.8734 117.9095 123.3203 118.6914 122.5587 118.0582 119.1035 121.7527 119.2927 118.9503 121.4881 119.1438 119.3435 120.5124 119.047 119.9915 118.0745 119.2606 122.3045 124.8733 117.9095 123.3202 118.6915 118.0582 119.1035 122.5587 121.7527 119.2926 118.9503 119.1438 119.3436 121.4881 120.5125 119.047 119.9914 118.0744 122.3045 119.2606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 14 2 2 1 1 15 15 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 2 2 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 3 3 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 15 13 22 4 12 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 10.9608 -165.7648 -1.9616 -175.0118 174.4663 -11.6674 -8.6527 165.2136 173.7733 -6.9937 -0.0315 179.2016 -174.0534 4.1711 0.0306 178.2552 178.217 0.0317 -1.0186 -179.2039 177.0201 4.7101 -4.7982 -177.1082 174.0534 -0.031 -4.1714 -178.2557 6.1783 -167.0896 178.4157 5.1479 1.9612 175.0115 -10.9607 165.7646 11.6677 -174.4657 -165.2131 8.6535 0.0317 -179.2017 -173.7734 6.9931 -0.0316 -178.2166 179.2044 1.0194 4.7981 177.1083 -177.0204 -4.7102 -6.1779 167.0899 -178.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-.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; 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2.1730220 0.4711595 0.3875677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.041325873 -0.002498225 -0.000773951 0.034177944 -0.004389739 0.000573714 -0.001858771 -0.004046944 -0.000529779 0.008020175 -0.007892427 0.000104929 -0.000363401 -0.009859182 0.000015166 0.018232153 -0.000393520 -0.000013312 -0.037334531 -0.006398042 -0.000472433 0.041327162 0.002453577 0.000424691 -0.034147828 0.004370525 -0.000392058 0.001866188 0.004012568 0.000509240 -0.008046662 0.007865886 -0.000019934 0.000304594 0.009887961 -0.000172751 -0.018208328 0.000431601 0.000156514 0.037320619 0.006407927 0.000699005 -0.004963428 0.004991460 0.000095569 -0.004797253 0.008120318 -0.000069368 -0.006676693 0.005755791 0.000067932 0.007368303 0.004281397 0.000106896 0.004957604 -0.004979443 -0.000119018 0.004850293 -0.008089375 0.000058940 0.006700425 -0.005759735 -0.000026434 -0.007402692 -0.004272378 -0.000223560 0.041327162 0.012554373 11 -538.096496091 PT11116.200S 2020-01-27T10:51:12.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H -0.034635 -0.149965 0.116768 -0.202689 0.103072 -0.099822 -0.128187 -0.034647 -0.149939 0.116739 -0.202686 0.103030 -0.099809 -0.128204 0.100354 0.093368 0.095414 0.106343 0.100356 0.093367 0.095417 0.106355 -0.00000 -10.21508 -10.21508 -10.21345 -10.21344 -10.21299 -10.21298 -10.21163 -10.21162 -10.20784 -10.20784 -10.20476 -10.20476 -10.19731 -10.19731 -0.89283 -0.85919 -0.80738 -0.79594 -0.75889 -0.74193 -0.70715 -0.64987 -0.61211 -0.60735 -0.59905 -0.54057 -0.51112 -0.49966 -0.47387 -0.46497 -0.44758 -0.44368 -0.42701 -0.42137 -0.41007 -0.40914 -0.37594 -0.37149 -0.36680 -0.34443 -0.30842 -0.30829 -0.26418 -0.24786 -0.20729 -0.17122 -0.14707 -0.07449 -0.01364 -0.00777 0.02802 0.06834 0.09850 0.11052 0.11674 0.13195 0.14303 0.14342 0.16630 0.16955 0.19594 0.20354 0.20923 0.25518 0.26872 0.28579 0.30271 0.31525 0.32171 0.33724 0.34459 0.39188 0.44500 0.45340 0.48153 0.48923 0.49363 0.49822 0.51846 0.52728 0.52920 0.53952 0.54384 0.54873 0.55699 0.56094 0.57161 0.57675 0.59203 0.60189 0.60262 0.60569 0.61552 0.61975 0.62606 0.62866 0.64103 0.64559 0.65671 0.68126 0.69820 0.71891 0.72696 0.73077 0.74220 0.78022 0.80113 0.80204 0.81226 0.82167 0.82448 0.83493 0.83929 0.85499 0.85775 0.91641 0.92000 0.93239 0.95436 0.97368 0.97912 0.99758 1.02012 1.05278 1.06257 1.06518 1.11076 1.12763 1.14024 1.14980 1.16855 1.21724 1.24229 1.25004 1.27665 1.29285 1.31778 1.32057 1.33092 1.33596 1.37459 1.38494 1.40279 1.42070 1.44852 1.44905 1.47997 1.48197 1.50921 1.53714 1.54418 1.69276 1.69637 1.70318 1.72867 1.73128 1.76006 1.79041 1.79178 1.79822 1.80753 1.83588 1.84644 1.85841 1.88664 1.88769 1.89768 1.91855 1.92926 1.94690 1.97936 2.02200 2.04824 2.05956 2.06076 2.07163 2.09372 2.10461 2.13781 2.19182 2.21063 2.22863 2.23494 2.26454 2.27019 2.27182 2.28491 2.29303 2.30426 2.33515 2.37842 2.39918 2.40597 2.41187 2.44405 2.45733 2.46628 2.47470 2.48925 2.51212 2.52769 2.55736 2.56831 2.58307 2.58783 2.59515 2.61052 2.61903 2.64249 2.64658 2.68777 2.70563 2.71516 2.72679 2.75598 2.81715 2.83245 2.84544 2.86850 2.93618 2.97490 3.02616 3.06127 3.10114 3.12031 3.13809 3.23332 3.26076 3.27315 3.33514 3.42458 3.42688 3.43372 3.59319 3.72786 3.75613 4.08195 4.09395 4.12172 4.13080 4.13346 4.15376 4.19388 4.27938 4.36690 4.39555 4.49515 4.50415 4.70659 4.91723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H -0.047273 -0.136063 0.093735 -0.186519 0.109640 -0.113876 -0.121941 -0.047273 -0.136064 0.093735 -0.186519 0.109640 -0.113876 -0.121940 0.102423 0.097602 0.095264 0.107010 0.102423 0.097602 0.095264 0.107010 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -85.5635 -68.7341 -83.4833 9.0861 -0.8023 1.2582 -6.3032 10.5262 -4.2230 9.0861 -0.8023 1.2582 -0.0004 0.0001 -0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0000 -0.0001 0.0002 -3097.8517 -661.7703 -88.6697 210.0581 -1.1099 21.5656 6.4800 -0.7805 1.3457 -599.4876 -549.6640 -148.8101 19.6220 -7.4034 3.0421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -538.0964961 3.529E-9 3.377E-5 -7.2401319,10.4005656,-3.1604336,-2.654168,0.989268,-0.2900348 C01 [X(C14H8)] 0.0000077 0.0000021 -0.0000007 -0.000063572 -0.000031717 0.000055019 0.000121777 0.000029763 -0.000024074 -0.000089157 -0.000002469 0.000010277 0.000044481 0.000005315 0.000003671 -0.000015571 0.000013818 -0.000007023 0.000007588 0.000003133 0.000014105 -0.000019240 -0.000011779 0.000033877 0.000064187 0.000031972 -0.000054901 -0.000122686 -0.000030016 0.000023632 0.000089845 0.000002671 -0.000009854 -0.000044596 -0.000005391 -0.000004461 0.000015186 -0.000013699 0.000007282 -0.000007820 -0.000002969 -0.000013935 0.000019194 0.000011583 -0.000034122 -0.000010029 -0.000002088 -0.000009413 -0.000007053 0.000004240 0.000000110 -0.000006494 0.000002636 -0.000012499 -0.000006478 0.000006167 0.000001085 0.000010269 0.000001899 0.000009719 0.000007222 -0.000004296 0.000000189 0.000006467 -0.000002678 0.000012497 0.000006480 -0.000006096 -0.000001179 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:1.6369,1.7117,-.0592;1.0332,.5047,.04;-.4083,.4596,-.0526;-1.1225,-.7395,-.0763;-2.5309,-.7648,-.0368;-3.2527,-1.9857,-.0988;-4.6415,-1.992,.0039;-5.3018,-.7668,.0359;-4.6981,.4403,-.0633;-3.2565,.4853,.0293;-2.5424,1.6844,.0529;-1.1339,1.7097,.0135;-.4122,2.9306,.0755;.9767,2.937,-.0272;1.5736,-.42,.2365;-.5809,-1.6799,-.1391;-2.703,-2.925,-.1004;-5.1584,-2.9355,.1666;-5.2384,1.3649,-.2599;-3.084,2.6248,.1157;-.9619,3.8699,.0771;1.4936,3.8804,-.1899; Gaussian 16 GINC-BELVIS16 ZGHIDA anthracene-H2+.c3.q0.m1 EM64L-G16RevB.01 60 C1[X(C14H8)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.6369,1.7117,-.0592;1.0332,.5047,.04;-.4083,.4596,-.0526;-1.1225,-.7395,-.0763;-2.5309,-.7648,-.0368;-3.2527,-1.9857,-.0988;-4.6415,-1.992,.0039;-5.3018,-.7668,.0359;-4.6981,.4403,-.0633;-3.2565,.4853,.0293;-2.5424,1.6844,.0529;-1.1339,1.7097,.0135;-.4122,2.9306,.0755;.9767,2.937,-.0272;1.5736,-.42,.2365;-.5809,-1.6799,-.1391;-2.703,-2.925,-.1004;-5.1584,-2.9355,.1666;-5.2384,1.3649,-.2599;-3.084,2.6248,.1157;-.9619,3.8699,.0771;1.4936,3.8804,-.1899; anthracene-H2+.c3.q0.m1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.3532 1.3922 1.4452 1.0888 1.3959 1.4469 1.4092 1.087 1.4196 1.4469 1.3927 1.0883 1.3922 1.088 1.3532 1.4452 1.0888 1.3959 1.4092 1.087 1.4196 1.3927 1.0883 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 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 2 2 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 3 15 15 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 22 124.8734 117.9095 123.3203 118.6914 122.5587 118.0582 119.1035 121.7527 119.2927 118.9503 121.4881 119.1438 119.3435 120.5124 119.047 119.9915 118.0745 119.2606 122.3045 124.8733 117.9095 123.3202 118.6915 118.0582 119.1035 122.5587 121.7527 119.2926 118.9503 119.1438 119.3436 121.4881 120.5125 119.047 119.9914 118.0744 122.3045 119.2606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 2 2 1 1 15 15 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 2 2 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 3 3 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 15 13 22 4 12 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 10.9608 -165.7648 -1.9616 -175.0118 174.4663 -11.6674 -8.6527 165.2136 173.7733 -6.9937 -0.0315 179.2016 -174.0534 4.1711 0.0306 178.2552 178.217 0.0317 -1.0186 -179.2039 177.0201 4.7101 -4.7982 -177.1082 174.0534 -0.031 -4.1714 -178.2557 6.1783 -167.0896 178.4157 5.1479 1.9612 175.0115 -10.9607 165.7646 11.6677 -174.4657 -165.2131 8.6535 0.0317 -179.2017 -173.7734 6.9931 -0.0316 -178.2166 179.2044 1.0194 4.7981 177.1083 -177.0204 -4.7102 -6.1779 167.0899 -178.4155 -5.1478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00625 0.01154 0.01240 0.01461 0.01656 0.01744 0.01820 0.01854 0.01974 0.02035 0.02192 0.02281 0.02286 0.02350 0.02521 0.02797 0.02974 0.03071 0.03286 0.10904 0.11038 0.11110 0.11196 0.11652 0.11858 0.11902 0.11974 0.12373 0.14814 0.16737 0.17317 0.17652 0.18972 0.19039 0.19538 0.19581 0.25086 0.25463 0.28844 0.32855 0.34106 0.34267 0.35086 0.35338 0.35389 0.35491 0.35595 0.35895 0.36002 0.36167 0.39321 0.40838 0.41341 0.42060 0.44585 0.46160 0.46519 0.48985 0.51238 0.51420 Angle between quadratic step and forces= 62.00 degrees. 1 2 0.00027503 0.00000020 0.00000020 0.00000010 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 2.55725 2.63085 2.73103 2.05760 2.63785 2.73429 2.66307 2.05413 2.68271 2.73429 2.63178 2.05665 2.63085 2.05604 2.55726 2.73103 2.05761 2.63785 2.66307 2.05413 2.68271 2.63178 2.05665 2.05604 2.17945 2.05791 2.15235 2.07156 2.13905 2.06050 2.07875 2.12499 2.08205 2.07607 2.12037 2.07945 2.08294 2.10334 2.07776 2.09425 2.06079 2.08149 2.13462 2.17945 2.05791 2.15234 2.07156 2.06051 2.07875 2.13905 2.12499 2.08205 2.07608 2.07945 2.08294 2.12037 2.10334 2.07776 2.09425 2.06079 2.13462 2.08149 0.19130 -2.89314 -0.03424 -3.05453 3.04501 -0.20363 -0.15102 2.88352 3.03292 -0.12206 -0.00055 3.12766 -3.03780 0.07280 0.00053 3.11114 3.11047 0.00055 -0.01778 -3.12770 3.08958 0.08221 -0.08374 -3.09112 3.03780 -0.00054 -0.07280 -3.11115 0.10783 -2.91626 3.11394 0.08985 0.03423 3.05453 -0.19130 2.89314 0.20364 -3.04500 -2.88351 0.15103 0.00055 -3.12766 -3.03292 0.12205 -0.00055 -3.11047 3.12771 0.01779 0.08374 3.09112 -3.08959 -0.08221 -0.10782 2.91627 -3.11394 -0.08985 -0.00005 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00006 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 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 -0.00030 -0.00013 0.00040 -0.00003 -0.00015 -0.00003 0.00014 -0.00003 -0.00003 -0.00003 0.00006 -0.00002 -0.00013 -0.00001 -0.00030 0.00040 -0.00003 -0.00015 0.00014 -0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00046 -0.00023 0.00030 -0.00011 -0.00009 0.00002 0.00006 -0.00005 0.00009 -0.00004 -0.00004 -0.00001 0.00006 -0.00004 0.00005 0.00000 -0.00014 0.00015 0.00003 0.00046 -0.00023 0.00030 -0.00011 0.00002 0.00006 -0.00009 -0.00005 0.00009 -0.00004 -0.00001 0.00006 -0.00004 -0.00004 0.00005 0.00000 -0.00014 0.00003 0.00015 -0.00158 -0.00084 0.00168 0.00127 0.00076 0.00057 0.00007 -0.00012 -0.00010 -0.00015 0.00010 0.00004 0.00010 0.00026 -0.00009 0.00007 0.00007 -0.00010 0.00012 -0.00004 -0.00003 -0.00018 0.00014 -0.00002 -0.00010 0.00010 -0.00026 -0.00006 0.00077 0.00038 0.00093 0.00054 -0.00167 -0.00126 0.00158 0.00084 -0.00058 -0.00077 0.00011 -0.00009 -0.00010 -0.00004 0.00010 0.00016 0.00010 -0.00007 0.00004 -0.00013 -0.00014 0.00001 0.00003 0.00018 -0.00078 -0.00039 -0.00094 -0.00054 -0.00030 -0.00013 0.00040 -0.00003 -0.00015 -0.00003 0.00014 -0.00003 -0.00003 -0.00003 0.00006 -0.00002 -0.00013 -0.00001 -0.00030 0.00040 -0.00003 -0.00015 0.00014 -0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00046 -0.00023 0.00030 -0.00011 -0.00009 0.00002 0.00006 -0.00005 0.00009 -0.00004 -0.00004 -0.00001 0.00006 -0.00004 0.00005 0.00000 -0.00014 0.00015 0.00003 0.00046 -0.00023 0.00030 -0.00011 0.00002 0.00006 -0.00009 -0.00005 0.00009 -0.00004 -0.00001 0.00006 -0.00004 -0.00004 0.00005 0.00000 -0.00014 0.00003 0.00015 -0.00158 -0.00084 0.00168 0.00127 0.00076 0.00057 0.00007 -0.00012 -0.00010 -0.00015 0.00010 0.00004 0.00010 0.00026 -0.00009 0.00007 0.00007 -0.00010 0.00012 -0.00004 -0.00003 -0.00018 0.00014 -0.00002 -0.00010 0.00010 -0.00026 -0.00006 0.00077 0.00038 0.00093 0.00054 -0.00167 -0.00126 0.00158 0.00084 -0.00058 -0.00077 0.00011 -0.00009 -0.00010 -0.00004 0.00010 0.00016 0.00010 -0.00007 0.00004 -0.00013 -0.00014 0.00001 0.00003 0.00018 -0.00078 -0.00039 -0.00094 -0.00054 2.55695 2.63072 2.73143 2.05757 2.63770 2.73426 2.66322 2.05410 2.68268 2.73426 2.63184 2.05663 2.63072 2.05603 2.55696 2.73143 2.05757 2.63770 2.66322 2.05410 2.68268 2.63184 2.05663 2.05603 2.17991 2.05768 2.15265 2.07145 2.13896 2.06052 2.07880 2.12494 2.08214 2.07603 2.12032 2.07944 2.08300 2.10330 2.07781 2.09425 2.06064 2.08164 2.13465 2.17991 2.05768 2.15265 2.07145 2.06052 2.07880 2.13896 2.12494 2.08214 2.07603 2.07944 2.08300 2.12032 2.10330 2.07781 2.09425 2.06064 2.13465 2.08164 0.18973 -2.89398 -0.03256 -3.05327 3.04577 -0.20306 -0.15095 2.88341 3.03282 -0.12221 -0.00046 3.12770 -3.03771 0.07306 0.00044 3.11121 3.11054 0.00046 -0.01766 -3.12774 3.08956 0.08202 -0.08361 -3.09114 3.03771 -0.00044 -0.07306 -3.11121 0.10860 -2.91588 3.11487 0.09039 0.03256 3.05327 -0.18973 2.89398 0.20306 -3.04577 -2.88341 0.15095 0.00046 -3.12770 -3.03282 0.12221 -0.00046 -3.11054 3.12774 0.01766 0.08361 3.09114 -3.08956 -0.08202 -0.10860 2.91588 -3.11487 -0.09039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.001598 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.717535e-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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 16 6 10 7 17 8 18 9 10 19 11 12 20 13 14 21 22 1.3532 1.3922 1.4452 1.0888 1.3959 1.4469 1.4092 1.087 1.4196 1.4469 1.3927 1.0883 1.3922 1.088 1.3532 1.4452 1.0888 1.3959 1.4092 1.087 1.4196 1.3927 1.0883 1.088 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 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 2 2 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 3 15 15 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 22 124.8734 117.9095 123.3203 118.6914 122.5587 118.0582 119.1035 121.7527 119.2927 118.9503 121.4881 119.1438 119.3435 120.5124 119.047 119.9915 118.0745 119.2606 122.3045 124.8733 117.9095 123.3202 118.6915 118.0582 119.1035 122.5587 121.7527 119.2926 118.9503 119.1438 119.3436 121.4881 120.5125 119.047 119.9914 118.0744 122.3045 119.2606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 14 2 2 1 1 15 15 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 2 2 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 3 3 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 15 13 22 4 12 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 10.9608 -165.7648 -1.9616 -175.0118 174.4663 -11.6674 -8.6527 165.2136 173.7733 -6.9937 -0.0315 179.2016 -174.0534 4.1711 0.0306 178.2552 178.217 0.0317 -1.0186 -179.2039 177.0201 4.7101 -4.7982 -177.1082 174.0534 -0.031 -4.1714 -178.2557 6.1783 -167.0896 178.4157 5.1479 1.9612 175.0115 -10.9607 165.7646 11.6677 -174.4657 -165.2131 8.6535 0.0317 -179.2017 -173.7734 6.9931 -0.0316 -178.2166 179.2044 1.0194 4.7981 177.1083 -177.0204 -4.7102 -6.1779 167.0899 -178.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 739.3105569180 22 22 22 1.00e+00 60 F 0.000000 1.353241 0.000000 2.398063 1.445201 0.000000 3.690928 2.491674 1.395892 0.000000 4.848131 3.784239 2.450489 1.409238 0.000000 6.130273 4.958814 3.751267 2.468035 1.419628 0.000000 7.289769 6.199812 4.892247 3.736195 2.441829 1.392679 0.000000 7.368674 6.461319 5.045578 4.180903 2.771805 2.388028 1.392187 0.000000 6.461319 5.732579 4.289814 3.765237 2.479791 2.824117 2.433889 1.353241 0.000000 5.045578 4.289815 2.849522 2.462843 1.446923 2.474293 2.838319 2.398063 1.445201 0.000000 4.180902 3.765237 2.462842 2.812195 2.450891 3.741292 4.233830 3.690928 2.491674 1.395892 0.000000 2.771803 2.479791 1.446923 2.450891 2.842041 4.261162 5.099639 4.848131 3.784239 2.450490 1.409238 0.000000 2.388027 2.824117 2.474293 3.741292 4.261162 5.680536 6.490373 6.130273 4.958814 3.751267 2.468036 1.419628 0.000000 1.392187 2.433889 2.838320 4.233832 5.099640 6.490374 7.473989 7.289771 6.199813 4.892248 3.736195 2.441830 1.392679 0.000000 2.153050 1.088837 2.187489 2.732841 4.127990 5.084897 6.415045 6.886986 6.337444 4.918568 4.626373 3.451930 3.898152 3.419792 0.000000 4.053158 2.722086 2.148221 1.086999 2.156500 2.689511 4.075130 4.811554 4.631623 3.446084 3.899117 3.437814 4.618575 4.873812 2.523907 0.000000 6.350998 5.073581 4.089415 2.697193 2.167974 1.088332 2.153910 3.380857 3.912377 3.457349 4.614766 4.894403 6.290188 6.921534 4.967604 2.460670 0.000000 8.235558 7.084304 5.842831 4.601138 3.414273 2.145827 1.088010 2.177369 3.414755 3.916363 5.310408 6.148010 7.546280 8.494891 7.186962 4.756459 2.469975 0.000000 6.886987 6.337445 4.918568 4.626373 3.451931 3.898152 3.419792 2.153050 1.088838 2.187490 2.732843 4.127992 5.084900 6.415048 7.059396 5.565778 4.985692 4.322243 0.000000 4.811554 4.631624 3.446084 3.899117 3.437814 4.618575 4.873810 4.053157 2.722085 2.148221 1.086999 2.156501 2.689512 4.075131 5.565779 4.986073 5.567069 5.934917 2.523908 0.000000 3.380856 3.912377 3.457349 4.614766 4.894403 6.290189 6.921533 6.350998 5.073582 4.089415 2.697193 2.167975 1.088333 2.153910 4.985692 5.567069 7.016651 7.995786 4.967607 2.460671 0.000000 2.177369 3.414755 3.916365 5.310410 6.148012 7.546283 8.494893 8.235561 7.084306 5.842832 4.601139 3.414274 2.145827 1.088010 4.322243 5.934920 7.995789 9.530656 7.186966 4.756460 2.469975 0.000000 C14H8 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:-3.5998,.7836,-.0445;-2.4493,1.4873,.0669;-1.2018,.7645,-.033;.0385,1.4048,-.0451;1.2472,.6809,-.0131;2.5055,1.3362,-.0633;3.6874,.6058,.0319;3.5998,-.7836,.0446;2.4493,-1.4873,-.0669;1.2018,-.7645,.033;-.0385,-1.4048,.0451;-1.2472,-.6809,.0131;-2.5055,-1.3362,.0633;-3.6874,-.6058,-.0319;-2.4193,2.555,.2782;.0763,2.4901,-.0929;2.5357,2.4241,-.0498;4.6247,1.1308,.2039;2.4193,-2.555,-.2782;-.0763,-2.4901,.0929;-2.5357,-2.4241,.0498;-4.6247,-1.1308,-.2039; 2.1730220 0.4711595 0.3875677 1 -538.096496091 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 ints in memory in canonical form, NReq=500852367. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.36D-14 1.45D-09 XBig12= 6.74D+04 2.59D+02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.36D-14 1.45D-09 XBig12= 3.61D+04 4.30D+01. 66 vectors produced by pass 2 Test12= 1.36D-14 1.45D-09 XBig12= 3.00D+02 3.59D+00. 66 vectors produced by pass 3 Test12= 1.36D-14 1.45D-09 XBig12= 1.10D+00 1.57D-01. 66 vectors produced by pass 4 Test12= 1.36D-14 1.45D-09 XBig12= 1.58D-03 4.66D-03. 59 vectors produced by pass 5 Test12= 1.36D-14 1.45D-09 XBig12= 1.77D-06 1.72D-04. 21 vectors produced by pass 6 Test12= 1.36D-14 1.45D-09 XBig12= 1.75D-09 3.95D-06. 2 vectors produced by pass 7 Test12= 1.36D-14 1.45D-09 XBig12= 1.42D-12 1.23D-07. 1 vectors produced by pass 8 Test12= 1.36D-14 1.45D-09 XBig12= 1.07D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 413 with 69 vectors. Isotropic polarizability for W= 0.000000 210.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4348.300S 2020-01-27T11:00:24.000 -10.21508 -10.21508 -10.21345 -10.21344 -10.21299 -10.21298 -10.21163 -10.21162 -10.20784 -10.20784 -10.20476 -10.20476 -10.19731 -10.19731 -0.89283 -0.85919 -0.80738 -0.79594 -0.75889 -0.74193 -0.70715 -0.64987 -0.61211 -0.60735 -0.59905 -0.54057 -0.51112 -0.49966 -0.47387 -0.46497 -0.44758 -0.44368 -0.42701 -0.42137 -0.41007 -0.40914 -0.37594 -0.37149 -0.36680 -0.34443 -0.30842 -0.30829 -0.26418 -0.24786 -0.20729 -0.17122 -0.14707 -0.07449 -0.01364 -0.00777 0.02802 0.06834 0.09850 0.11052 0.11674 0.13195 0.14303 0.14342 0.16630 0.16955 0.19594 0.20354 0.20923 0.25518 0.26872 0.28579 0.30271 0.31525 0.32171 0.33724 0.34459 0.39188 0.44499 0.45340 0.48153 0.48923 0.49363 0.49822 0.51846 0.52728 0.52920 0.53952 0.54384 0.54873 0.55699 0.56094 0.57161 0.57675 0.59203 0.60189 0.60262 0.60569 0.61552 0.61975 0.62606 0.62866 0.64103 0.64559 0.65671 0.68126 0.69820 0.71891 0.72696 0.73077 0.74220 0.78022 0.80113 0.80204 0.81226 0.82167 0.82448 0.83493 0.83929 0.85499 0.85775 0.91641 0.92000 0.93239 0.95436 0.97368 0.97912 0.99758 1.02012 1.05278 1.06257 1.06518 1.11076 1.12763 1.14024 1.14980 1.16855 1.21724 1.24229 1.25004 1.27665 1.29285 1.31778 1.32057 1.33092 1.33596 1.37459 1.38494 1.40279 1.42070 1.44852 1.44905 1.47997 1.48197 1.50921 1.53714 1.54418 1.69276 1.69637 1.70318 1.72867 1.73128 1.76006 1.79041 1.79178 1.79822 1.80753 1.83588 1.84644 1.85841 1.88664 1.88769 1.89768 1.91855 1.92926 1.94690 1.97936 2.02200 2.04824 2.05956 2.06076 2.07163 2.09372 2.10461 2.13781 2.19182 2.21063 2.22863 2.23494 2.26454 2.27019 2.27182 2.28491 2.29303 2.30426 2.33515 2.37842 2.39918 2.40597 2.41187 2.44405 2.45733 2.46628 2.47470 2.48925 2.51212 2.52769 2.55736 2.56831 2.58307 2.58783 2.59515 2.61051 2.61903 2.64249 2.64658 2.68777 2.70563 2.71516 2.72679 2.75598 2.81715 2.83245 2.84544 2.86850 2.93618 2.97490 3.02616 3.06127 3.10114 3.12031 3.13809 3.23332 3.26076 3.27315 3.33514 3.42458 3.42688 3.43372 3.59319 3.72786 3.75613 4.08195 4.09395 4.12172 4.13080 4.13346 4.15376 4.19388 4.27938 4.36690 4.39555 4.49515 4.50415 4.70659 4.91723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H -0.047272 -0.136064 0.093735 -0.186520 0.109640 -0.113877 -0.121941 -0.047273 -0.136065 0.093735 -0.186520 0.109640 -0.113877 -0.121940 0.102423 0.097602 0.095264 0.107010 0.102423 0.097602 0.095264 0.107010 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C C C C C C C -0.047272 -0.033641 0.093735 -0.088917 0.109640 -0.018612 -0.014931 -0.047273 -0.033642 0.093735 -0.088918 0.109640 -0.018612 -0.014931 -0.00000 426.949 -29.075 158.525 0.200 2.962 46.494 -3.3459 -0.2995 0.0007 0.0008 0.0010 4.3171 91.2608 122.3389 195.7385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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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:1.6369,1.7117,-.0592;1.0332,.5047,.04;-.4083,.4596,-.0526;-1.1225,-.7395,-.0763;-2.5309,-.7648,-.0368;-3.2527,-1.9857,-.0988;-4.6415,-1.992,.0039;-5.3018,-.7668,.0359;-4.6981,.4403,-.0633;-3.2565,.4853,.0293;-2.5424,1.6844,.0529;-1.1339,1.7097,.0135;-.4122,2.9306,.0755;.9767,2.937,-.0272;1.5736,-.42,.2365;-.5809,-1.6799,-.1391;-2.703,-2.925,-.1004;-5.1584,-2.9355,.1666;-5.2384,1.3649,-.2599;-3.084,2.6248,.1157;-.9619,3.8699,.0771;1.4936,3.8804,-.1899; chk=anthracene-H2+.c3.q0.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 anthracene-H2+.c3.q0.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.c3.q0.m1.chk" Charge = 0 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 46 46 739.3105569180 22 22 22 1.00e+00 60 F 0.000000 1.353241 0.000000 2.398063 1.445201 0.000000 3.690928 2.491674 1.395892 0.000000 4.848131 3.784239 2.450489 1.409238 0.000000 6.130273 4.958814 3.751267 2.468035 1.419628 0.000000 7.289769 6.199812 4.892247 3.736195 2.441829 1.392679 0.000000 7.368674 6.461319 5.045578 4.180903 2.771805 2.388028 1.392187 0.000000 6.461319 5.732579 4.289814 3.765237 2.479791 2.824117 2.433889 1.353241 0.000000 5.045578 4.289815 2.849522 2.462843 1.446923 2.474293 2.838319 2.398063 1.445201 0.000000 4.180902 3.765237 2.462842 2.812195 2.450891 3.741292 4.233830 3.690928 2.491674 1.395892 0.000000 2.771803 2.479791 1.446923 2.450891 2.842041 4.261162 5.099639 4.848131 3.784239 2.450490 1.409238 0.000000 2.388027 2.824117 2.474293 3.741292 4.261162 5.680536 6.490373 6.130273 4.958814 3.751267 2.468036 1.419628 0.000000 1.392187 2.433889 2.838320 4.233832 5.099640 6.490374 7.473989 7.289771 6.199813 4.892248 3.736195 2.441830 1.392679 0.000000 2.153050 1.088837 2.187489 2.732841 4.127990 5.084897 6.415045 6.886986 6.337444 4.918568 4.626373 3.451930 3.898152 3.419792 0.000000 4.053158 2.722086 2.148221 1.086999 2.156500 2.689511 4.075130 4.811554 4.631623 3.446084 3.899117 3.437814 4.618575 4.873812 2.523907 0.000000 6.350998 5.073581 4.089415 2.697193 2.167974 1.088332 2.153910 3.380857 3.912377 3.457349 4.614766 4.894403 6.290188 6.921534 4.967604 2.460670 0.000000 8.235558 7.084304 5.842831 4.601138 3.414273 2.145827 1.088010 2.177369 3.414755 3.916363 5.310408 6.148010 7.546280 8.494891 7.186962 4.756459 2.469975 0.000000 6.886987 6.337445 4.918568 4.626373 3.451931 3.898152 3.419792 2.153050 1.088838 2.187490 2.732843 4.127992 5.084900 6.415048 7.059396 5.565778 4.985692 4.322243 0.000000 4.811554 4.631624 3.446084 3.899117 3.437814 4.618575 4.873810 4.053157 2.722085 2.148221 1.086999 2.156501 2.689512 4.075131 5.565779 4.986073 5.567069 5.934917 2.523908 0.000000 3.380856 3.912377 3.457349 4.614766 4.894403 6.290189 6.921533 6.350998 5.073582 4.089415 2.697193 2.167975 1.088333 2.153910 4.985692 5.567069 7.016651 7.995786 4.967607 2.460671 0.000000 2.177369 3.414755 3.916365 5.310410 6.148012 7.546283 8.494893 8.235561 7.084306 5.842832 4.601139 3.414274 2.145827 1.088010 4.322243 5.934920 7.995789 9.530656 7.186966 4.756460 2.469975 0.000000 C14H8 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:-3.5998,.7836,-.0445;-2.4493,1.4873,.0669;-1.2018,.7645,-.033;.0385,1.4048,-.0451;1.2472,.6809,-.0131;2.5055,1.3362,-.0633;3.6874,.6058,.0319;3.5998,-.7836,.0446;2.4493,-1.4873,-.0669;1.2018,-.7645,.033;-.0385,-1.4048,.0451;-1.2472,-.6809,.0131;-2.5055,-1.3362,.0633;-3.6874,-.6058,-.0319;-2.4193,2.555,.2782;.0763,2.4901,-.0929;2.5357,2.4241,-.0498;4.6247,1.1308,.2039;2.4193,-2.555,-.2782;-.0763,-2.4901,.0929;-2.5357,-2.4241,.0498;-4.6247,-1.1308,-.2039; 2.1730220 0.4711595 0.3875677 15 -538.254083802 PT14605.800S 2020-01-27T11:31:19.000 -10.21022 -10.21021 -10.20838 -10.20835 -10.20696 -10.20696 -10.20614 -10.20613 -10.20059 -10.20059 -10.19879 -10.19879 -10.19360 -10.19360 -0.90492 -0.87144 -0.81955 -0.80743 -0.77056 -0.75372 -0.71893 -0.66163 -0.62351 -0.62005 -0.61040 -0.55227 -0.52370 -0.51325 -0.48535 -0.47570 -0.46118 -0.45532 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0.49207 0.50616 0.50885 0.51717 0.51813 0.52219 0.53673 0.53995 0.54356 0.54807 0.54821 0.55210 0.55404 0.56036 0.56678 0.56984 0.57834 0.58073 0.59195 0.59521 0.59668 0.60369 0.61097 0.61525 0.62398 0.62422 0.62669 0.63878 0.64141 0.64521 0.65120 0.65442 0.66104 0.66209 0.66603 0.67472 0.67641 0.68128 0.68963 0.69785 0.70292 0.70945 0.72225 0.72234 0.72674 0.72755 0.73678 0.74213 0.74593 0.74660 0.76111 0.76787 0.78193 0.78541 0.78856 0.79291 0.80182 0.80910 0.81800 0.82261 0.82601 0.83081 0.83869 0.85538 0.85985 0.86367 0.88661 0.88911 0.89537 0.90393 0.90608 0.90794 0.91456 0.92503 0.93810 0.94397 0.94510 0.95669 0.96506 0.97471 0.98211 0.99283 1.00455 1.01205 1.01400 1.01820 1.02844 1.04313 1.04865 1.06372 1.06601 1.08009 1.09573 1.10682 1.11075 1.12803 1.14070 1.14420 1.15516 1.16573 1.17052 1.18471 1.19515 1.21417 1.21544 1.22621 1.23821 1.24852 1.27288 1.27369 1.27631 1.28516 1.30245 1.30474 1.31042 1.31873 1.31968 1.32531 1.33285 1.34019 1.37090 1.37436 1.38862 1.39579 1.40395 1.40937 1.41653 1.43629 1.43692 1.45275 1.45471 1.46151 1.46239 1.46985 1.46987 1.48536 1.50126 1.50242 1.51225 1.52062 1.52347 1.53417 1.53720 1.55460 1.56985 1.57606 1.58952 1.59234 1.61196 1.61274 1.63017 1.64153 1.64739 1.67156 1.68088 1.68846 1.70608 1.71924 1.72141 1.73412 1.76245 1.77504 1.77910 1.79077 1.79606 1.80222 1.81257 1.84084 1.84205 1.85982 1.87938 1.90816 1.93126 1.94252 1.95641 1.96110 1.97178 1.98708 1.99087 1.99451 1.99869 2.00851 2.02628 2.03491 2.03977 2.05694 2.07170 2.08070 2.09643 2.11257 2.12577 2.15681 2.16038 2.17652 2.19543 2.19934 2.20685 2.22402 2.26344 2.26849 2.28039 2.28215 2.30504 2.33231 2.33731 2.33895 2.35576 2.35706 2.38023 2.39700 2.42396 2.42775 2.45497 2.49742 2.51300 2.51436 2.52044 2.57194 2.58231 2.59098 2.59510 2.60225 2.62659 2.64318 2.64746 2.66261 2.66748 2.67352 2.69153 2.70536 2.72426 2.73666 2.74034 2.74809 2.75516 2.75868 2.77247 2.77606 2.78744 2.79748 2.79783 2.80903 2.81033 2.82064 2.82987 2.84729 2.85506 2.85716 2.86292 2.87959 2.88376 2.89569 2.92079 2.92320 2.92840 2.93359 2.94427 2.95051 2.95546 2.96118 2.98296 2.99243 2.99724 3.00024 3.00901 3.02919 3.03562 3.03603 3.04878 3.06420 3.06620 3.07162 3.09400 3.11606 3.11938 3.12291 3.12827 3.15294 3.15531 3.17853 3.18990 3.19209 3.20130 3.22020 3.22827 3.23601 3.25709 3.26709 3.27504 3.27576 3.28730 3.29434 3.30465 3.32590 3.34053 3.36714 3.36741 3.36890 3.39269 3.40567 3.41122 3.41621 3.43731 3.44079 3.44825 3.44870 3.46277 3.47411 3.52565 3.53024 3.55478 3.57227 3.57447 3.58129 3.59690 3.62244 3.63990 3.64846 3.67282 3.68816 3.72253 3.72497 3.74525 3.75674 3.77352 3.78563 3.79066 3.81161 3.81265 3.81418 3.83232 3.84179 3.84555 3.85227 3.85498 3.87245 3.88489 3.89102 3.90574 3.91982 3.93598 3.94258 3.95923 3.99072 4.00799 4.04262 4.05187 4.10491 4.13139 4.13750 4.19688 4.20448 4.21525 4.23266 4.23814 4.27608 4.28929 4.29457 4.31076 4.31184 4.32393 4.34772 4.35415 4.37745 4.39491 4.40976 4.42241 4.45865 4.45877 4.47423 4.48620 4.49894 4.51196 4.54097 4.55237 4.56015 4.57375 4.60114 4.62079 4.63292 4.65114 4.66436 4.70064 4.73199 4.74441 4.76232 4.77040 4.77316 4.79160 4.81095 4.83115 4.86353 4.88834 4.89829 4.91195 4.91218 4.96329 4.97752 4.99009 5.06568 5.08454 5.10490 5.14394 5.21847 5.27428 5.47161 5.59208 5.59922 5.69103 5.77452 5.77495 5.85512 5.87129 5.93802 5.96244 5.99942 6.26611 6.32152 6.39619 6.42549 6.70159 7.10196 7.10348 7.11869 7.12264 7.17162 7.17856 7.20242 7.20612 7.21513 7.23589 7.24179 7.24589 7.25147 7.26309 7.31018 7.31304 7.33825 7.34358 7.36231 7.36251 7.37581 7.40735 7.43008 7.43135 7.45629 7.46580 7.47989 7.50329 7.52108 7.53569 7.56249 7.57868 7.58004 7.58146 7.64515 7.64801 7.65446 7.67033 7.71954 7.72879 7.76552 7.82860 7.83063 7.85098 7.86854 7.88384 7.88614 7.89994 7.96704 8.03674 8.04617 8.06385 8.08411 8.13329 8.15902 8.16095 8.18638 8.21831 8.23581 8.28743 8.34095 8.36232 8.38962 8.39587 8.40450 8.40712 8.41082 8.41990 8.42138 8.43467 8.43646 8.45569 8.46027 8.47709 8.49586 8.55586 8.60886 8.61737 8.67817 8.69627 8.74606 8.77002 8.79531 9.25589 9.34554 9.40727 9.49131 9.51117 9.57476 9.61310 9.63282 9.72008 9.73965 9.76102 24.78410 24.91771 25.06131 25.17870 25.23803 25.24904 25.59265 25.59876 25.72851 25.79675 25.81095 25.85018 25.99730 26.04187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 0.031210 0.042141 -0.217907 0.240296 0.002444 0.108551 -0.325337 0.031191 0.042141 -0.217898 0.240294 0.002448 0.108558 -0.325346 0.040136 0.010795 0.025911 0.041764 0.040136 0.010797 0.025911 0.041764 -0.00000 -0.0000 0.0000 -0.0000 0.0000 -91.5815 -70.5452 -86.3523 10.9117 -0.8550 1.5696 -8.7551 12.2811 -3.5260 10.9117 -0.8550 1.5696 -0.0005 0.0001 -0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0000 -0.0001 0.0002 -3331.6143 -682.1173 -105.3565 268.6005 2.7726 32.1463 8.7940 -1.3992 2.5198 -635.3852 -583.9968 -158.7292 23.7817 -10.0299 6.6062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 ZGHIDA 2020-01-27T00:00:00.000 0 anthracene-H2+.c3.q0.m1 0 1 Version=EM64L-G16RevB.01 State=1-A HF=-538.2540838 RMSD=8.553e-09 Dipole=0.0000095,0.0000009,-0.0000005 Quadrupole=-9.4050278,12.0532395,-2.6482117,-3.4628552,1.1491906,-0.4467675 PG=C01 [X(C14H8)] 0 1.6369230251 1.7117227613 -0.0592219893 0 1.0332233726 0.5046764003 0.0400056388 0 -0.4083043818 0.4596414455 -0.0526028211 0 -1.1224530997 -0.7395021555 -0.0762644844 0 -2.5309123982 -0.7647705501 -0.0368331475 0 -3.2526553138 -1.9856684758 -0.0987847769 0 -4.6415287104 -1.992031794 0.0039048452 0 -5.3017621618 -0.7667748981 0.0358919523 0 -4.698061616 0.4402707508 -0.0633462085 0 -3.256534424 0.4853059309 0.0292610972 0 -2.5423853271 1.6844494613 0.0529247511 0 -1.1339256817 1.7097176691 0.0134949993 0 -0.4121827551 2.9306150867 0.0754567362 0 0.9766909212 2.9369799559 -0.0272242573 0 1.5735605732 -0.4199778752 0.2365177762 0 -0.5808876898 -1.6798885596 -0.1390909884 0 -2.7029538978 -2.9249731872 -0.1003906848 0 -5.1584337393 -2.935485799 0.1666016568 0 -5.23839956 1.3649227093 -0.2598699898 0 -3.0839517986 2.6248358072 0.115745441 0 -0.961884029 3.8699199279 0.0770671001 0 1.493597392 3.8804351283 -0.189908646