Gaussian 16 GINC-BELVIS22 ZGHIDA anthracene-H+.a.q0.m2 EM64L-G16RevB.01 23-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 23 23 46 47 255 (6D, 7F) 6-31G(d,p) 63 63 C1[X(C14H9)] C1[X(C14H9)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 0 2 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/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;-6.4394,-.7986,-.0178;-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-H+.a.q0.m2.gjf-162242/Gau-8226.inp" -scrdir="/temporal/zghida/anthracene-H+.a.q0.m2.gjf-162242/" chk=anthracene-H+.a.q0.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 anthracene-H+.a.q0.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 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 19 10 20 11 12 21 13 14 22 23 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 1.1 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 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 8 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 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 120.4489 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 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 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 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 22 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 8 8 9 9 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 23 13 23 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 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 23 -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 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 255 A 255 A 455 255 751.5271137597 23 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01757 0.01768 0.01778 0.01823 0.01834 0.01914 0.01952 0.01977 0.02001 0.02007 0.02100 0.02100 0.02100 0.02114 0.02115 0.02148 0.02179 0.02225 0.02321 0.02347 0.13940 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16040 0.16085 0.20971 0.21986 0.22000 0.22662 0.23092 0.23850 0.24462 0.24614 0.24992 0.32416 0.33581 0.33604 0.33632 0.33633 0.33668 0.33681 0.33683 0.33735 0.35521 0.36906 0.38576 0.38804 0.39377 0.40665 0.41262 0.41360 0.41820 0.44598 0.45804 0.47005 0.49869 0.50173 0.50996 0.52368 -1.54271941e-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 R25 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 A39 A40 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 D57 D58 D59 D60 2.55448 2.71519 2.05243 2.66608 2.64573 2.74687 2.64647 2.05237 2.70253 2.73130 2.58782 2.05362 2.69488 2.05211 2.58797 2.05218 2.70248 2.05373 2.64743 2.64554 2.05559 2.70611 2.58898 2.05308 2.05340 2.04179 2.14118 2.10021 2.21081 2.17871 2.01460 2.08987 2.11720 2.07784 2.08815 2.13156 2.08129 2.07033 2.11114 2.06716 2.10489 2.10186 2.09756 2.08377 2.10251 2.08355 2.09712 2.11139 2.10440 2.06740 2.06915 2.08251 2.13153 2.12773 2.07809 2.07737 2.06778 2.07233 2.14308 2.12186 2.06315 2.09817 2.10499 2.07758 2.10062 -0.00000 3.14157 -0.00000 -3.14159 -3.14158 0.00002 -3.14158 0.00001 -3.14159 -0.00001 0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00002 -3.14157 -3.14157 0.00001 0.00002 -3.14159 3.14158 -0.00001 -0.00001 3.14158 -0.00001 3.14158 -3.14159 0.00001 -0.00000 -3.14158 3.14159 0.00001 0.00001 -3.14159 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00001 3.14159 -3.14158 -0.00000 0.00001 -3.14159 -3.14157 0.00002 0.00001 -3.14158 -3.14158 0.00001 -0.00000 3.14158 3.14159 -0.00001 0.00004 -0.00012 0.00003 -0.00001 -0.00018 0.00031 0.00005 0.00006 -0.00015 -0.00004 0.00010 0.00003 -0.00012 0.00001 0.00009 0.00001 -0.00016 0.00003 0.00009 -0.00023 0.00003 -0.00012 -0.00000 0.00006 -0.00001 0.00016 -0.00010 -0.00005 -0.00019 0.00001 0.00007 -0.00008 0.00004 0.00002 -0.00006 -0.00005 0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00005 0.00005 -0.00000 0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00006 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00016 -0.00003 0.00016 -0.00003 -0.00003 0.00053 0.00010 0.00019 -0.00013 -0.00007 0.00014 0.00018 -0.00029 0.00018 0.00015 0.00018 -0.00014 0.00018 0.00016 -0.00008 0.00016 -0.00014 0.00011 0.00018 0.00018 -0.00010 0.00016 -0.00006 0.00027 0.00048 -0.00017 -0.00031 0.00029 -0.00015 -0.00014 0.00008 -0.00005 -0.00003 0.00011 0.00008 -0.00019 -0.00007 -0.00009 0.00016 -0.00007 0.00016 -0.00009 0.00013 -0.00018 0.00005 -0.00007 -0.00008 0.00016 0.00015 -0.00015 -0.00000 -0.00000 -0.00021 0.00021 0.00034 -0.00006 -0.00028 -0.00013 0.00021 -0.00008 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 -0.00028 -0.00005 -0.00011 -0.00043 0.00067 0.00005 0.00002 -0.00036 -0.00004 0.00014 -0.00007 -0.00013 -0.00012 0.00013 -0.00012 -0.00037 -0.00005 0.00012 -0.00053 -0.00003 -0.00026 -0.00008 0.00005 -0.00020 0.00066 -0.00058 -0.00008 -0.00082 -0.00020 0.00038 -0.00018 0.00002 0.00025 -0.00027 -0.00024 0.00009 0.00015 -0.00021 0.00023 -0.00002 0.00006 -0.00033 0.00026 0.00007 0.00027 -0.00034 -0.00020 -0.00005 0.00025 0.00014 -0.00002 -0.00012 -0.00010 -0.00002 0.00011 0.00019 -0.00009 -0.00010 -0.00017 0.00019 -0.00002 0.00003 0.00018 -0.00021 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00031 0.00011 -0.00014 -0.00047 0.00120 0.00015 0.00021 -0.00048 -0.00011 0.00029 0.00011 -0.00043 0.00006 0.00028 0.00006 -0.00052 0.00013 0.00028 -0.00061 0.00013 -0.00039 0.00003 0.00023 -0.00002 0.00056 -0.00042 -0.00014 -0.00055 0.00027 0.00022 -0.00049 0.00031 0.00010 -0.00041 -0.00016 0.00005 0.00011 -0.00010 0.00031 -0.00020 -0.00001 -0.00042 0.00043 -0.00000 0.00043 -0.00043 -0.00007 -0.00023 0.00030 0.00007 -0.00011 0.00004 0.00006 -0.00017 0.00011 0.00018 -0.00029 0.00011 0.00017 0.00013 -0.00031 -0.00011 0.00040 -0.00029 0.00000 0.00003 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.55455 2.71488 2.05254 2.66594 2.64526 2.74806 2.64662 2.05258 2.70205 2.73119 2.58811 2.05373 2.69445 2.05217 2.58825 2.05224 2.70197 2.05386 2.64771 2.64492 2.05571 2.70572 2.58901 2.05331 2.05338 2.04235 2.14077 2.10007 2.21026 2.17899 2.01481 2.08938 2.11751 2.07794 2.08773 2.13140 2.08133 2.07045 2.11104 2.06746 2.10469 2.10185 2.09714 2.08419 2.10251 2.08398 2.09670 2.11132 2.10417 2.06770 2.06921 2.08240 2.13157 2.12778 2.07792 2.07748 2.06796 2.07203 2.14320 2.12203 2.06329 2.09787 2.10489 2.07797 2.10033 0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 -3.14158 0.00001 0.00001 -3.14159 3.14159 -0.00000 -0.00001 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14158 0.00002 0.00001 -3.14158 3.14158 -0.00000 -0.00001 3.14159 -0.00000 3.14159 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14158 0.00001 -0.00000 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000059 0.000953 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.710137e-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 R25 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 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 19 10 20 11 12 21 13 14 22 23 1.3518 1.4368 1.0861 1.4108 1.4001 1.4536 1.4004 1.0861 1.4301 1.4453 1.3694 1.0867 1.4261 1.0859 1.3695 1.086 1.4301 1.0868 1.401 1.4 1.0878 1.432 1.37 1.0864 1.0866 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A39 A40 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 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 8 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 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 116.9861 122.6809 120.333 126.67 124.8312 115.4279 119.741 121.3065 119.0515 119.642 122.1297 119.249 118.6213 120.9594 118.4393 120.6013 120.4275 120.1815 119.3911 120.4647 119.3789 120.1564 120.9735 120.5734 118.4531 118.5536 119.319 122.1274 121.9097 119.0657 119.0246 118.4748 118.7356 122.7896 121.5734 118.2101 120.2166 120.6071 119.0364 120.3565 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 D56 D57 D58 D59 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 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 13 23 13 23 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 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 -0.0002 -180.0013 -0.0002 -179.9998 180.0009 0.0013 180.0006 0.0007 -179.9996 -0.0005 0.0003 -180.0006 179.9991 -0.0008 -0.0008 -180.0008 180.0002 0.0005 0.001 180.0014 -179.9986 0.0005 0.0011 -179.9998 179.999 -0.0008 -0.0007 179.9995 -0.0007 179.9994 180.0002 0.0003 -0.0001 180.0009 179.9998 0.0007 0.0005 -179.9996 -180.0005 -0.0005 -0.0001 179.9998 180.0 -0.0002 0.0003 -180.0004 -179.9995 -0.0002 0.0004 180.0004 180.0012 0.0011 0.0006 -179.9992 -179.9994 0.0008 0.0 179.9995 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/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;2.7746,1.7435,.0072;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 3.714613 2.473359 1.399130 0.000000 4.867377 3.754853 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0 -0.0 1.0 -0.6392 0.7691 0.0 0.7691 0.6392 0.0 -0.1226 -0.0011 0.1238 -16.458 -0.154 16.612 -5.873 -0.055 5.928 -5.49 -0.051 5.541 1 C 13 0.9999 -0.0134 -0.0 0.0 -0.0 1.0 0.0134 0.9999 0.0 -0.5298 -0.3805 0.9104 -71.097 -51.065 122.162 -25.369 -18.221 43.59 -23.715 -17.033 40.749 2 C 13 0.0 -0.0 1.0 0.6393 0.7689 -0.0 0.7689 -0.6393 -0.0 -0.0784 -0.0237 0.1021 -10.516 -3.18 13.696 -3.752 -1.135 4.887 -3.508 -1.061 4.568 3 C 13 0.0193 0.9998 0.0 0.9998 -0.0193 -2.0E-4 2.0E-4 -0.0 1.0 -0.0287 0.0135 0.0152 -3.847 1.813 2.034 -1.373 0.647 0.726 -1.283 0.605 0.678 4 C 13 0.0 0.0 1.0 0.1826 0.9832 -0.0 0.9832 -0.1826 -0.0 -0.0171 0.0043 0.0129 -2.297 0.571 1.726 -0.819 0.204 0.616 -0.766 0.19 0.576 5 C 13 0.0726 0.9974 -0.0 0.9974 -0.0726 0.0 -0.0 0.0 1.0 -0.0066 -0.0032 0.0097 -0.884 -0.424 1.308 -0.315 -0.151 0.467 -0.295 -0.141 0.436 6 C 13 -0.0 0.0 1.0 0.3508 0.9365 -0.0 0.9365 -0.3508 0.0 -0.0122 0.0051 0.0071 -1.639 0.681 0.958 -0.585 0.243 0.342 -0.547 0.227 0.32 7 C 13 0.4372 0.8993 -0.0 0.8993 -0.4372 0.0 -0.0 0.0 1.0 -0.0059 -0.0037 0.0096 -0.796 -0.496 1.292 -0.284 -0.177 0.461 -0.265 -0.166 0.431 8 C 13 -0.0 0.0 1.0 0.4622 0.8868 -0.0 0.8868 -0.4622 0.0 -0.0111 0.0044 0.0067 -1.496 0.593 0.903 -0.534 0.211 0.322 -0.499 0.198 0.301 9 C 13 0.4937 0.8696 -0.0 0.8696 -0.4937 0.0 -0.0 0.0 1.0 -0.0075 -0.0012 0.0087 -1.007 -0.159 1.166 -0.359 -0.057 0.416 -0.336 -0.053 0.389 10 C 13 -0.0 0.0 1.0 0.618 0.7862 -0.0 0.7862 -0.618 0.0 -0.0333 0.0057 0.0275 -4.462 0.768 3.695 -1.592 0.274 1.318 -1.489 0.256 1.232 11 C 13 0.9971 0.0765 0.0 -0.0 -0.0 1.0 -0.0765 0.9971 0.0 -0.0413 -0.0211 0.0624 -5.537 -2.835 8.371 -1.976 -1.011 2.987 -1.847 -0.946 2.792 12 C 13 -0.0 -0.0 1.0 0.9996 0.03 0.0 -0.03 0.9996 0.0 -0.0595 0.0235 0.036 -7.988 3.154 4.833 -2.85 1.125 1.725 -2.664 1.052 1.612 13 C 13 0.9963 -0.0862 -0.0 0.0 -0.0 1.0 0.0862 0.9963 0.0 -0.0506 -0.0057 0.0563 -6.791 -0.764 7.555 -2.423 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -538.8570813 0.762474 0. 0.750073 4.882E-9 1.339E-4 3.0380938,4.2325759,-7.2706696,1.9449667,0.0303432,-0.0230881 C01 [X(C14H9)] -0.2502451 0.1701318 -0.0012947 -0.000296398 0.000202975 -0.000000535 0.000123225 -0.000217489 0.000001542 0.000194562 -0.000304976 0.000001067 0.000104039 0.000257893 -0.000000988 -0.000190553 -0.000067152 -0.000000156 0.000228665 0.000112502 -0.000000989 -0.000193863 0.000163079 -0.000000729 0.000046672 -0.000243204 0.000001882 0.000225152 0.000117643 0.000000442 -0.000190183 -0.000163804 -0.000000317 0.000313858 0.000086453 0.000000368 -0.000433931 0.000310247 -0.000001768 -0.000024834 -0.000178560 0.000000206 0.000171691 -0.000067416 0.000000102 0.000032459 -0.000023544 -0.000000559 -0.000002788 -0.000068596 0.000000781 -0.000008310 -0.000037655 0.000000203 0.000034111 -0.000034385 0.000000336 -0.000013425 0.000048228 -0.000000738 -0.000041516 0.000015365 -0.000000188 -0.000028954 0.000020054 0.000000323 -0.000013323 0.000065297 -0.000000589 -0.000036356 0.000007045 0.000000306 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.7063,1.7182,-.0024;.9886,.5727,-.0019;-.4177,.4595,-.0064;-1.1226,-.7501,-.0057;-2.5228,-.7764,-.0104;-3.2605,-2.0016,-.0098;-4.6299,-1.9993,-.0145;-5.3501,-.7685,-.0202;-4.6819,.4269,-.021;-3.2525,.4711,-.0162;-2.5445,1.68,-.0169;-1.1451,1.718,-.0122;-.4025,2.9424,-.0128;.9675,2.9505,-.0081;2.7924,1.7298,.0013;-.5678,-1.6838,-.0014;-2.7088,-2.9379,-.0054;-5.1774,-2.9372,-.0139;-6.4359,-.7866,-.0238;-5.229,1.366,-.0253;-3.0978,2.6165,-.0212;-.9547,3.878,-.0171;1.5112,3.8913,-.0087; Gaussian 16 GINC-BELVIS22 ZGHIDA anthracene-H+.a.q0.m2 EM64L-G16RevB.01 63 C1[X(C14H9)] 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 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.7063,1.7182,-.0024;.9886,.5727,-.0019;-.4177,.4595,-.0064;-1.1226,-.7501,-.0057;-2.5228,-.7764,-.0104;-3.2605,-2.0016,-.0098;-4.6299,-1.9993,-.0145;-5.3501,-.7685,-.0202;-4.6819,.4269,-.021;-3.2525,.4711,-.0162;-2.5445,1.68,-.0169;-1.1451,1.718,-.0122;-.4025,2.9424,-.0128;.9675,2.9505,-.0081;2.7924,1.7298,.0013;-.5678,-1.6838,-.0014;-2.7088,-2.9379,-.0054;-5.1774,-2.9372,-.0139;-6.4359,-.7866,-.0238;-5.229,1.366,-.0253;-3.0978,2.6165,-.0212;-.9547,3.878,-.0171;1.5112,3.8913,-.0087; anthracene-H+.a.q0.m2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 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 19 10 20 11 12 21 13 14 22 23 1.3518 1.4368 1.0861 1.4108 1.4001 1.4536 1.4004 1.0861 1.4301 1.4453 1.3694 1.0867 1.4261 1.0859 1.3695 1.086 1.4301 1.0868 1.401 1.4 1.0878 1.432 1.37 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|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 A39 A40 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 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 8 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 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 116.9861 122.6809 120.333 126.67 124.8312 115.4279 119.741 121.3065 119.0515 119.642 122.1297 119.249 118.6213 120.9594 118.4393 120.6013 120.4275 120.1815 119.3911 120.4647 119.3789 120.1564 120.9735 120.5734 118.4531 118.5536 119.319 122.1274 121.9097 119.0657 119.0246 118.4748 118.7356 122.7896 121.5734 118.2101 120.2166 120.6071 119.0364 120.3565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 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 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 22 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 8 8 9 9 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 23 13 23 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 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 23 -0.0002 179.9987 -0.0002 -179.9998 -179.9991 0.0013 -179.9994 0.0007 -179.9996 -0.0005 0.0003 179.9994 179.9991 -0.0008 -0.0008 179.9992 -179.9998 0.0005 0.001 -179.9986 -179.9986 0.0005 0.0011 -179.9998 179.999 -0.0008 -0.0007 179.9995 -0.0007 179.9994 -179.9998 0.0003 -0.0001 -179.9991 179.9998 0.0007 0.0005 -179.9996 179.9995 -0.0005 -0.0001 179.9998 180.0 -0.0002 0.0003 179.9996 -179.9995 -0.0002 0.0004 -179.9996 -179.9988 0.0011 0.0006 -179.9992 -179.9994 0.0008 0.0 179.9995 179.9997 -0.0007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01400 0.01436 0.01502 0.01586 0.01682 0.01701 0.01898 0.01968 0.02122 0.02182 0.02243 0.02283 0.02340 0.02385 0.02411 0.02568 0.02587 0.02734 0.02820 0.03034 0.10635 0.11040 0.11488 0.11531 0.11672 0.11974 0.12237 0.12398 0.12581 0.16405 0.17872 0.18014 0.18673 0.19042 0.19707 0.19777 0.19961 0.20205 0.24848 0.25028 0.29628 0.34810 0.35052 0.35346 0.35655 0.35822 0.35848 0.35982 0.36050 0.36140 0.36345 0.36503 0.36796 0.38683 0.40533 0.40837 0.41825 0.45977 0.49048 0.50476 0.50851 0.52096 0.52678 Angle between quadratic step and forces= 21.07 degrees. 1 2 0.00026326 0.00000013 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A39 A40 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 D57 D58 D59 D60 2.55448 2.71519 2.05243 2.66608 2.64573 2.74687 2.64647 2.05237 2.70253 2.73130 2.58782 2.05362 2.69488 2.05211 2.58797 2.05218 2.70248 2.05373 2.64743 2.64554 2.05559 2.70611 2.58898 2.05308 2.05340 2.04179 2.14118 2.10021 2.21081 2.17871 2.01460 2.08987 2.11720 2.07784 2.08815 2.13156 2.08129 2.07033 2.11114 2.06716 2.10489 2.10186 2.09756 2.08377 2.10251 2.08355 2.09712 2.11139 2.10440 2.06740 2.06915 2.08251 2.13153 2.12773 2.07809 2.07737 2.06778 2.07233 2.14308 2.12186 2.06315 2.09817 2.10499 2.07758 2.10062 -0.00000 3.14157 -0.00000 -3.14159 -3.14158 0.00002 -3.14158 0.00001 -3.14159 -0.00001 0.00001 3.14158 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00002 -3.14157 -3.14157 0.00001 0.00002 -3.14159 3.14158 -0.00001 -0.00001 3.14158 -0.00001 3.14158 -3.14159 0.00001 -0.00000 -3.14158 3.14159 0.00001 0.00001 -3.14159 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00001 3.14159 -3.14158 -0.00000 0.00001 -3.14159 -3.14157 0.00002 0.00001 -3.14158 -3.14158 0.00001 -0.00000 3.14158 3.14159 -0.00001 0.00004 -0.00012 0.00003 -0.00001 -0.00018 0.00031 0.00005 0.00006 -0.00015 -0.00004 0.00010 0.00003 -0.00012 0.00001 0.00009 0.00001 -0.00016 0.00003 0.00009 -0.00023 0.00003 -0.00012 -0.00000 0.00006 -0.00001 0.00016 -0.00010 -0.00005 -0.00019 0.00001 0.00007 -0.00008 0.00004 0.00002 -0.00006 -0.00005 0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00005 0.00005 -0.00000 0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00006 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00050 0.00014 0.00001 -0.00062 0.00130 0.00036 0.00018 -0.00059 -0.00024 0.00042 0.00007 -0.00058 0.00004 0.00041 0.00004 -0.00064 0.00009 0.00047 -0.00079 0.00010 -0.00029 0.00004 0.00020 -0.00005 0.00078 -0.00067 -0.00011 -0.00080 0.00020 0.00031 -0.00051 0.00036 0.00029 -0.00064 -0.00018 0.00003 0.00015 -0.00015 0.00041 -0.00026 -0.00001 -0.00048 0.00050 0.00001 0.00050 -0.00050 -0.00012 -0.00031 0.00043 0.00012 -0.00017 0.00005 0.00012 -0.00027 0.00014 0.00018 -0.00034 0.00016 0.00015 0.00013 -0.00028 -0.00010 0.00035 -0.00025 0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00012 -0.00050 0.00014 0.00001 -0.00062 0.00130 0.00036 0.00018 -0.00059 -0.00024 0.00042 0.00007 -0.00058 0.00004 0.00041 0.00004 -0.00064 0.00009 0.00047 -0.00079 0.00010 -0.00029 0.00004 0.00020 -0.00005 0.00078 -0.00067 -0.00011 -0.00080 0.00020 0.00031 -0.00051 0.00036 0.00029 -0.00064 -0.00018 0.00003 0.00015 -0.00015 0.00041 -0.00026 -0.00001 -0.00048 0.00050 0.00001 0.00050 -0.00050 -0.00012 -0.00031 0.00043 0.00012 -0.00017 0.00005 0.00012 -0.00027 0.00014 0.00018 -0.00034 0.00016 0.00015 0.00013 -0.00028 -0.00010 0.00035 -0.00025 0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 2.55461 2.71468 2.05257 2.66609 2.64511 2.74817 2.64683 2.05255 2.70195 2.73106 2.58824 2.05369 2.69430 2.05215 2.58839 2.05222 2.70185 2.05382 2.64790 2.64475 2.05568 2.70582 2.58902 2.05327 2.05335 2.04257 2.14052 2.10010 2.21001 2.17892 2.01491 2.08936 2.11755 2.07813 2.08750 2.13138 2.08131 2.07049 2.11099 2.06756 2.10463 2.10184 2.09708 2.08426 2.10251 2.08405 2.09662 2.11126 2.10410 2.06782 2.06927 2.08234 2.13157 2.12785 2.07782 2.07751 2.06795 2.07199 2.14325 2.12201 2.06328 2.09789 2.10489 2.07793 2.10037 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 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000059 0.001047 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.773840e-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 R25 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 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 19 10 20 11 12 21 13 14 22 23 1.3518 1.4368 1.0861 1.4108 1.4001 1.4536 1.4004 1.0861 1.4301 1.4453 1.3694 1.0867 1.4261 1.0859 1.3695 1.086 1.4301 1.0868 1.401 1.4 1.0878 1.432 1.37 1.0864 1.0866 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A39 A40 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 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 8 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 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 116.9861 122.6809 120.333 126.67 124.8312 115.4279 119.741 121.3065 119.0515 119.642 122.1297 119.249 118.6213 120.9594 118.4393 120.6013 120.4275 120.1815 119.3911 120.4647 119.3789 120.1564 120.9735 120.5734 118.4531 118.5536 119.319 122.1274 121.9097 119.0657 119.0246 118.4748 118.7356 122.7896 121.5734 118.2101 120.2166 120.6071 119.0364 120.3565 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 D56 D57 D58 D59 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 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 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 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 13 23 13 23 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 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 -0.0002 -180.0013 -0.0002 180.0002 180.0009 0.0013 180.0006 0.0007 -179.9996 -0.0005 0.0003 179.9994 179.9991 -0.0008 -0.0008 179.9992 -179.9998 0.0005 0.001 -179.9986 180.0014 0.0005 0.0011 180.0002 179.999 -0.0008 -0.0007 179.9995 -0.0007 -180.0006 -179.9998 0.0003 -0.0001 180.0009 179.9998 0.0007 0.0005 -179.9996 179.9995 -0.0005 -0.0001 -180.0002 -180.0 -0.0002 0.0003 -180.0004 -179.9995 -0.0002 0.0004 180.0004 180.0012 0.0011 0.0006 -179.9992 -179.9994 0.0008 0.0 179.9995 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 255 A 255 A 255 455 255 47 46 750.3417193473 23 23 23 1.00e+00 60 F 0.000000 1.351775 0.000000 2.468930 1.410829 0.000000 3.754376 2.491380 1.400061 0.000000 4.910040 3.761646 2.441119 1.400449 0.000000 6.205329 4.968079 3.760151 2.477263 1.430119 0.000000 7.346286 6.179246 4.877391 3.723155 2.436287 1.369417 0.000000 7.481774 6.479056 5.083010 4.227575 2.827345 2.426323 1.426069 0.000000 6.517465 5.672428 4.264397 3.748951 2.471867 2.813953 2.426843 1.369497 0.000000 5.113262 4.242362 2.834888 2.455255 1.445343 2.472758 2.828512 2.436502 1.430092 0.000000 4.251030 3.702610 2.452180 2.815621 2.456572 3.750606 4.229261 3.723790 2.477659 1.400960 0.000000 2.851417 2.421654 1.453579 2.468239 2.849601 4.279055 5.095349 4.885169 3.765127 2.448666 1.399957 0.000000 2.438423 2.747881 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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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.6964,-.8049,0;2.4877,-1.4102,0;1.2276,-.7757,0;-.0035,-1.4425,0;-1.2132,-.7369,0;-2.4804,-1.3999,0;-3.649,-.686,0;-3.6242,.7399,0;-2.4319,1.4136,0;-1.1879,.7082,0;.0454,1.3727,0;1.2606,.6775,0;2.5315,1.3373,0;3.706,.6319,0;4.6301,-1.3596,0;-.015,-2.5285,0;-2.4959,-2.4865,0;-4.6042,-1.2024,0;-4.5611,1.289,0;-2.411,2.5002,0;.0597,2.4604,0;2.5462,2.4237,0;4.6595,1.1529,0; 2.2192976 0.4518777 0.3754344 1 -538.857081316 0.7625 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=1074079425. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.69D-14 1.39D-09 XBig12= 1.05D+03 1.56D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.69D-14 1.39D-09 XBig12= 1.17D+02 1.28D+00. 69 vectors produced by pass 2 Test12= 2.69D-14 1.39D-09 XBig12= 1.80D+00 2.74D-01. 69 vectors produced by pass 3 Test12= 2.69D-14 1.39D-09 XBig12= 1.29D-02 2.25D-02. 69 vectors produced by pass 4 Test12= 2.69D-14 1.39D-09 XBig12= 1.24D-04 2.04D-03. 69 vectors produced by pass 5 Test12= 2.69D-14 1.39D-09 XBig12= 5.48D-07 1.19D-04. 51 vectors produced by pass 6 Test12= 2.69D-14 1.39D-09 XBig12= 1.17D-09 2.23D-06. 13 vectors produced by pass 7 Test12= 2.69D-14 1.39D-09 XBig12= 3.76D-12 1.47D-07. 3 vectors produced by pass 8 Test12= 2.69D-14 1.39D-09 XBig12= 1.81D-14 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 481 with 72 vectors. Isotropic polarizability for W= 0.000000 154.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.077 -0.179 145.985 0.000 0.000 45.022 462.903 -2.314 284.255 0.000 0.000 72.237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C C H 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 1 0.00068 0.33141 0.01081 0.02184 -0.00262 0.00163 -0.00152 0.00138 -0.00145 0.00219 0.00477 0.02998 -0.00907 0.04432 0.01278 -0.00050 -0.00017 0.00017 -0.00016 0.00017 0.00211 0.00155 0.00341 0.76453 372.56522 12.15403 24.54854 -2.93988 1.83234 -1.70955 1.55336 -1.63360 2.45741 5.36677 33.69896 -10.19291 49.82839 57.14377 -2.24788 -0.74469 0.76085 -0.69399 0.74341 9.41973 6.92455 15.24853 0.27280 132.94054 4.33686 8.75953 -1.04902 0.65383 -0.61001 0.55428 -0.58291 0.87687 1.91500 12.02463 -3.63709 17.78001 20.39032 -0.80210 -0.26572 0.27149 -0.24763 0.26527 3.36119 2.47085 5.44106 0.25502 124.27438 4.05415 8.18851 -0.98064 0.61120 -0.57024 0.51814 -0.54491 0.81970 1.79016 11.24076 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -538.8570813 0.762474 0. 0.750073 1.379E-9 1.339E-4 0.1812491 0.1906737 3.0380986,4.2325737,-7.2706723,1.9449707,0.0303433,-0.0230881 C01 [X(C14H9)] -0.2502452 0.1701323 -0.0012947 0.0419728 -0.1338265 0.0007969 -0.0559982 -0.1468064 -0.0000425 0.0006094 -0.0002995 -0.0895678 0.0627115 0.098647 0.0003389 0.0197259 -0.1016834 0.0000419 0.0005399 0.0003068 -0.1107122 -0.0298194 0.0618736 -0.0004995 0.1760307 -0.0349969 0.0008705 -0.0007991 0.0004776 0.0690565 0.0335111 -0.1153709 0.0008863 -0.1061089 0.1249388 -0.0010439 0.0008639 -0.0010664 -0.1387102 0.0205457 0.1553212 -0.0004779 0.0898736 -0.0861377 0.0006395 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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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.7063,1.7182,-.0024;.9886,.5727,-.0019;-.4177,.4595,-.0064;-1.1226,-.7501,-.0057;-2.5228,-.7764,-.0104;-3.2605,-2.0016,-.0098;-4.6299,-1.9993,-.0145;-5.3501,-.7685,-.0202;-4.6819,.4269,-.021;-3.2525,.4711,-.0162;-2.5445,1.68,-.0169;-1.1451,1.718,-.0122;-.4025,2.9424,-.0128;.9675,2.9505,-.0081;2.7924,1.7298,.0013;-.5678,-1.6838,-.0014;-2.7088,-2.9379,-.0054;-5.1774,-2.9372,-.0139;-6.4359,-.7866,-.0238;-5.229,1.366,-.0253;-3.0978,2.6165,-.0212;-.9547,3.878,-.0171;1.5112,3.8913,-.0087; Gaussian 16 23-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 63 C1[X(C14H9)] 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 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.7063,1.7182,-.0024;.9886,.5727,-.0019;-.4177,.4595,-.0064;-1.1226,-.7501,-.0057;-2.5228,-.7764,-.0104;-3.2605,-2.0016,-.0098;-4.6299,-1.9993,-.0145;-5.3501,-.7685,-.0202;-4.6819,.4269,-.021;-3.2525,.4711,-.0162;-2.5445,1.68,-.0169;-1.1451,1.718,-.0122;-.4025,2.9424,-.0128;.9675,2.9505,-.0081;2.7924,1.7298,.0013;-.5678,-1.6838,-.0014;-2.7088,-2.9379,-.0054;-5.1774,-2.9372,-.0139;-6.4359,-.7866,-.0238;-5.229,1.366,-.0253;-3.0978,2.6165,-.0212;-.9547,3.878,-.0171;1.5112,3.8913,-.0087; chk=anthracene-H+.a.q0.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 anthracene-H+.a.q0.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H+.a.q0.m2.chk" Charge = 0 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 801 A 708 A 708 1001 801 47 46 750.3417193473 23 23 23 1.00e+00 60 F 0.000000 1.351775 0.000000 2.468930 1.410829 0.000000 3.754376 2.491380 1.400061 0.000000 4.910040 3.761646 2.441119 1.400449 0.000000 6.205329 4.968079 3.760151 2.477263 1.430119 0.000000 7.346286 6.179246 4.877391 3.723155 2.436287 1.369417 0.000000 7.481774 6.479056 5.083010 4.227575 2.827345 2.426323 1.426069 0.000000 6.517465 5.672428 4.264397 3.748951 2.471867 2.813953 2.426843 1.369497 0.000000 5.113262 4.242362 2.834888 2.455255 1.445343 2.472758 2.828512 2.436502 1.430092 0.000000 4.251030 3.702610 2.452180 2.815621 2.456572 3.750606 4.229261 3.723790 2.477659 1.400960 0.000000 2.851417 2.421654 1.453579 2.468239 2.849601 4.279055 5.095349 4.885169 3.765127 2.448666 1.399957 0.000000 2.438423 2.747881 2.482949 3.762119 4.280831 5.710646 6.503234 6.184644 4.964002 3.772257 2.486347 1.432014 0.000000 1.436815 2.377902 2.850203 4.250074 5.106083 6.511464 7.472076 7.330974 6.187455 4.894477 3.734763 2.445834 1.370028 0.000000 1.086098 2.142988 3.452230 4.634302 5.876381 7.110573 8.306412 8.517118 7.587008 6.174543 5.337127 3.937470 3.417259 2.195507 0.000000 4.092105 2.741210 2.148595 1.086065 2.155292 2.711379 4.074343 4.869119 4.624015 3.442630 3.901668 3.450453 4.629198 4.882012 4.789924 0.000000 6.416586 5.098541 4.097774 2.702298 2.169443 1.086730 2.138093 3.417992 3.900679 3.452123 4.620847 4.911468 6.316422 6.941787 7.214579 2.481260 0.000000 8.310108 7.094972 5.847427 4.607018 3.422823 2.133024 1.085930 2.175531 3.400391 3.914288 5.315120 6.158732 7.574243 8.510245 9.235658 4.776946 2.468573 0.000000 8.518816 7.547940 6.145908 5.313478 3.913164 3.399949 2.175430 1.085968 2.132863 3.422847 4.607299 5.853710 7.092798 8.293165 9.565222 5.936326 4.303422 2.491765 0.000000 6.944287 6.268037 4.895995 4.619622 3.451631 3.900738 3.418246 2.137921 1.086787 2.169617 2.702799 4.099076 5.077447 6.395905 8.029631 5.570309 4.987463 4.303462 2.467834 0.000000 4.887493 4.569120 3.440393 3.903383 3.441371 4.620996 4.863477 4.065826 2.702507 2.150955 1.087769 2.149611 2.715025 4.079094 5.956634 4.989435 5.568035 5.930252 4.766939 2.470945 0.000000 3.427303 3.834320 3.460430 4.631193 4.911465 6.315543 6.931796 6.396007 5.079525 4.109302 2.712630 2.168383 1.086441 2.134366 4.319269 5.575282 7.037977 8.017292 7.197315 4.957752 2.486808 0.000000 2.181912 3.359547 3.936712 5.336647 6.169328 7.582556 8.509556 8.294018 7.096213 5.864320 4.619333 3.432045 2.135981 1.086615 2.512759 5.950165 8.027853 9.558496 9.221645 7.197709 4.782072 2.465952 0.000000 C14H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.6964,-.8049,0;2.4877,-1.4102,0;1.2276,-.7757,0;-.0035,-1.4425,0;-1.2132,-.7369,0;-2.4804,-1.3999,0;-3.649,-.686,0;-3.6242,.7399,0;-2.4319,1.4136,0;-1.1879,.7082,0;.0454,1.3727,0;1.2606,.6775,0;2.5315,1.3373,0;3.706,.6319,0;4.6301,-1.3596,0;-.015,-2.5285,0;-2.4959,-2.4865,0;-4.6042,-1.2024,0;-4.5611,1.289,0;-2.411,2.5002,0;.0597,2.4604,0;2.5462,2.4237,0;4.6595,1.1529,0; 2.2192976 0.4518777 0.3754344 17 -539.011828784 0.7614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C C H 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 1 0.01003 0.31297 0.01725 0.02321 -0.00197 0.00104 -0.00093 0.00085 -0.00089 0.00172 0.00635 0.03034 -0.00664 0.04636 0.01264 -0.00050 -0.00013 0.00013 -0.00012 0.00013 0.00199 0.00138 0.00336 11.27987 351.83724 19.39580 26.09172 -2.21376 1.17473 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-0.1745 -0.0 -0.0168 0.0041 0.0126 -2.254 0.556 1.697 -0.804 0.199 0.606 -0.752 0.186 0.566 5 C 13 0.0769 0.997 -0.0 0.997 -0.0769 0.0 -0.0 0.0 1.0 -0.0064 -0.003 0.0094 -0.855 -0.403 1.258 -0.305 -0.144 0.449 -0.285 -0.134 0.42 6 C 13 -0.0 0.0 1.0 0.3272 0.9449 -0.0 0.9449 -0.3272 0.0 -0.0119 0.0049 0.007 -1.597 0.663 0.934 -0.57 0.237 0.333 -0.533 0.221 0.312 7 C 13 0.4293 0.9032 -0.0 0.9032 -0.4293 0.0 -0.0 0.0 1.0 -0.0057 -0.0036 0.0093 -0.764 -0.48 1.244 -0.273 -0.171 0.444 -0.255 -0.16 0.415 8 C 13 -0.0 0.0 1.0 0.4664 0.8846 -0.0 0.8846 -0.4664 0.0 -0.0107 0.0042 0.0065 -1.439 0.568 0.872 -0.514 0.203 0.311 -0.48 0.189 0.291 9 C 13 0.4858 0.8741 -0.0 0.8741 -0.4858 0.0 -0.0 0.0 1.0 -0.0073 -0.001 0.0083 -0.976 -0.14 1.115 -0.348 -0.05 0.398 -0.325 -0.047 0.372 10 C 13 -0.0 0.0 1.0 0.6171 0.7869 -0.0 0.7869 -0.6171 0.0 -0.0328 0.005 0.0278 -4.405 0.673 3.732 -1.572 0.24 1.332 -1.469 0.225 1.245 11 C 13 0.998 0.063 0.0 -0.0 -0.0 1.0 -0.063 0.998 0.0 -0.0432 -0.0236 0.0668 -5.8 -3.17 8.97 -2.07 -1.131 3.201 -1.935 -1.057 2.992 12 C 13 -0.0 -0.0 1.0 0.9993 0.0376 0.0 -0.0376 0.9993 0.0 -0.0596 0.0235 0.0361 -7.995 3.152 4.843 -2.853 1.125 1.728 -2.667 1.052 1.615 13 C 13 0.997 -0.0771 -0.0 0.0 -0.0 1.0 0.0771 0.997 0.0 -0.0538 -0.0094 0.0632 -7.216 -1.26 8.476 -2.575 -0.45 3.025 -2.407 -0.42 2.827 14 C 13 -0.0 0.0 1.0 -0.1967 0.9805 -0.0 0.9805 0.1967 0.0 -0.0126 -0.0112 0.0238 -6.712 -5.969 12.681 -2.395 -2.13 4.525 -2.239 -1.991 4.23 15 H 1 0.0 -0.0 1.0 -0.3495 0.9369 0.0 0.9369 0.3495 -0.0 -0.0084 -0.005 0.0134 -4.496 -2.652 7.149 -1.604 -0.946 2.551 -1.5 -0.885 2.384 16 H 1 0.0 -0.0 1.0 -0.2445 0.9696 0.0 0.9696 0.2445 -0.0 -0.0011 -7.0E-4 0.0019 -0.612 -0.39 1.001 -0.218 -0.139 0.357 -0.204 -0.13 0.334 17 H 1 0.0 1.0E-4 1.0 0.545 0.8384 -1.0E-4 0.8384 -0.545 0.0 -6.0E-4 -4.0E-4 0.001 -0.306 -0.223 0.529 -0.109 -0.08 0.189 -0.102 -0.075 0.176 18 H 1 0.4472 0.8944 -0.0 0.0 0.0 1.0 0.8944 -0.4472 -0.0 -0.001 -2.0E-4 0.0012 -0.51 -0.107 0.617 -0.182 -0.038 0.22 -0.17 -0.036 0.206 19 H 1 0.4162 0.9093 -2.0E-4 1.0E-4 2.0E-4 1.0 0.9093 -0.4162 0.0 -7.0E-4 -7.0E-4 0.0014 -0.381 -0.372 0.753 -0.136 -0.133 0.269 -0.127 -0.124 0.251 20 H 1 0.0 0.0 1.0 0.7419 0.6705 -0.0 -0.6705 0.7419 0.0 -0.0021 -7.0E-4 0.0028 -1.099 -0.398 1.497 -0.392 -0.142 0.534 -0.367 -0.133 0.499 21 H 1 -0.0 -0.0 1.0 0.7891 0.6143 0.0 -0.6143 0.7891 0.0 -0.003 0.0013 0.0017 -1.607 0.719 0.888 -0.573 0.257 0.317 -0.536 0.24 0.296 22 H 1 -0.3322 0.7845 0.0000 0.8519 -70.2997 -74.2614 -87.6763 2.1286 0.0001 -0.0000 7.1128 3.1511 -10.2639 2.1286 0.0001 -0.0000 3.7527 9.5362 0.0000 -7.9222 4.2871 0.0001 -0.6749 0.4452 0.0001 0.0001 -2819.1315 -703.5708 -104.6732 6.3885 0.0015 26.3216 -0.0001 0.0001 -0.0000 -620.2239 -612.7504 -158.3234 -0.0003 0.0005 1.3257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-H+.a.q0.m2 0 2 Version=EM64L-G16RevB.01 State=2-A HF=-539.0118288 S2=0.761379 S2-1=0. S2A=0.750066 RMSD=6.681e-09 Dipole=-0.2721189,0.1956772,-0.0014357 Quadrupole=3.086133,4.5446173,-7.6307503,2.0351738,0.0315173,-0.0245143 PG=C01 [X(C14H9)] 0 1.7063380832 1.7181783774 -0.0024119227 0 0.9886140745 0.5726798736 -0.0019119306 0 -0.4176618936 0.45951805 -0.0064214832 0 -1.1225720976 -0.7501396189 -0.0057001728 0 -2.522766244 -0.7764360841 -0.0104219999 0 -3.2604878868 -2.0015921054 -0.0097693651 0 -4.6298950914 -1.9993372703 -0.0144883876 0 -5.3500829842 -0.7684962307 -0.020158604 0 -4.681909845 0.4269391793 -0.0209568891 0 -3.2525088614 0.4711448618 -0.0161600737 0 -2.5444962953 1.6800309758 -0.0168614143 0 -1.1450619017 1.7179882407 -0.012162102 0 -0.4024653574 2.9424120938 -0.0127760951 0 0.9675306784 2.9504807267 -0.008112176 0 2.7923677698 1.7297701116 0.001286779 0 -0.5678080339 -1.6838182275 -0.0013989401 0 -2.7088281044 -2.9378793846 -0.0054459724 0 -5.1773860295 -2.9371527367 -0.0139387024 0 -6.4358941808 -0.7865822235 -0.0238342318 0 -5.2289747461 1.3659852898 -0.0252676732 0 -3.0978485959 2.6165266413 -0.0211939182 0 -0.9547461998 3.8779979461 -0.0170699915 0 1.5111557928 3.8913334238 -0.0086837334