Gaussian 16 GINC-BELVIS16 ZGHIDA anthracene-H2+.b4.q0.m3 EM64L-G16RevB.01 24-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 47 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C14H8)] C1[X(C14H8)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/anthracene-H2+.b4.q0.m3.gjf-166907/Gau-10469.inp" -scrdir="/temporal/zghida/anthracene-H2+.b4.q0.m3.gjf-166907/" chk=anthracene-H2+.b4.q0.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 anthracene-H2+.b4.q0.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 13 14 21 22 1.3646 1.4258 1.1 1.4328 1.1005 1.3991 1.4287 1.3991 1.4328 1.4288 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 3 3 11 12 12 14 1 1 13 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 11 13 13 14 21 21 13 22 22 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 121.7035 118.7822 119.5142 120.9763 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 119.5096 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 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 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 9 10 10 3 3 11 11 12 12 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 11 11 12 12 12 12 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 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 12 12 13 13 13 13 14 14 14 14 3 16 3 16 13 22 13 22 4 12 4 12 5 5 11 13 11 13 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 12 3 13 14 21 14 21 1 22 1 22 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 -179.9865 0.065 -0.106 179.9455 179.9003 -0.1515 -179.9353 -0.0041 0.115 -179.9538 -179.9531 0.0639 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 179.7937 0.0089 -179.9202 -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 448 250 734.1941677115 22 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01728 0.01732 0.01733 0.01765 0.01767 0.01905 0.01974 0.01977 0.01998 0.02003 0.02100 0.02118 0.02118 0.02149 0.02149 0.02222 0.02227 0.02349 0.02351 0.14804 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16103 0.20022 0.22000 0.22000 0.22488 0.22572 0.24463 0.24494 0.25000 0.25000 0.33413 0.33629 0.33630 0.33632 0.33663 0.33681 0.33682 0.33683 0.35019 0.35909 0.38609 0.38653 0.40249 0.40336 0.41167 0.41350 0.42555 0.45110 0.45768 0.47940 0.49896 0.49907 0.51316 0.52210 -3.78757227e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.58785 2.69786 2.05195 2.70261 2.05141 2.61712 2.75833 2.61712 2.70261 2.75833 2.58785 2.05141 2.69786 2.05195 2.58785 2.05195 2.70262 2.05141 2.61712 2.61712 2.70261 2.58785 2.05141 2.05195 2.11001 2.09327 2.07990 2.10118 2.11429 2.06772 2.18773 2.07199 2.02346 2.23627 2.18774 2.02346 2.07199 2.10118 2.06771 2.11429 2.11001 2.09328 2.07990 2.11001 2.07991 2.09327 2.10118 2.11429 2.06771 2.07199 2.02346 2.18774 2.23627 2.02346 2.07199 2.18774 2.10118 2.06772 2.11429 2.11001 2.07990 2.09327 -0.00005 3.14154 3.14153 -0.00007 -0.00001 -3.14159 -3.14159 0.00002 -3.14153 0.00009 0.00007 -3.14150 3.14151 -0.00010 3.14157 -0.00007 -0.00001 3.14154 -3.14150 0.00013 -3.14159 0.00002 -0.00003 3.14157 3.14157 -0.00005 0.00001 3.14158 0.00003 -3.14155 -3.14158 0.00003 0.00000 -3.14158 3.14158 -0.00000 -0.00002 3.14159 3.14156 -0.00002 0.00001 -3.14155 3.14159 0.00003 -0.00005 3.14151 0.00008 -3.14146 0.00001 -3.14155 3.14156 -0.00001 0.00003 -3.14158 -3.14159 -0.00001 0.00013 -0.00023 0.00001 -0.00035 0.00007 0.00004 0.00034 0.00004 -0.00035 0.00034 0.00014 0.00007 -0.00023 0.00001 0.00014 0.00001 -0.00035 0.00007 0.00004 0.00004 -0.00035 0.00014 0.00007 0.00001 -0.00002 -0.00004 0.00005 0.00005 -0.00009 0.00003 -0.00008 -0.00004 0.00011 -0.00023 -0.00008 0.00011 -0.00004 0.00005 0.00003 -0.00009 -0.00002 -0.00004 0.00005 -0.00002 0.00005 -0.00004 0.00005 -0.00009 0.00003 -0.00004 0.00011 -0.00008 -0.00022 0.00011 -0.00004 -0.00008 0.00005 0.00003 -0.00009 -0.00002 0.00005 -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 0.00017 -0.00047 0.00027 -0.00019 0.00023 -0.00000 0.00077 -0.00000 -0.00019 0.00077 0.00017 0.00023 -0.00047 0.00026 0.00017 0.00027 -0.00019 0.00023 -0.00000 -0.00000 -0.00019 0.00017 0.00023 0.00027 -0.00001 0.00006 -0.00005 0.00021 -0.00028 0.00007 0.00040 -0.00020 -0.00020 0.00040 0.00040 -0.00020 -0.00020 0.00021 0.00007 -0.00028 -0.00001 0.00006 -0.00005 -0.00001 -0.00005 0.00006 0.00021 -0.00028 0.00007 -0.00020 -0.00020 0.00040 0.00040 -0.00020 -0.00020 0.00040 0.00021 0.00007 -0.00028 -0.00001 -0.00005 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00007 -0.00004 -0.00001 0.00004 -0.00004 0.00001 0.00002 0.00000 0.00004 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00003 -0.00006 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00020 -0.00029 -0.00021 -0.00082 -0.00000 0.00009 0.00048 0.00009 -0.00082 0.00047 0.00020 -0.00000 -0.00029 -0.00021 0.00020 -0.00021 -0.00082 -0.00000 0.00009 0.00009 -0.00082 0.00020 -0.00000 -0.00021 -0.00009 -0.00034 0.00042 0.00012 -0.00036 0.00024 -0.00046 -0.00004 0.00050 -0.00100 -0.00047 0.00050 -0.00003 0.00012 0.00025 -0.00037 -0.00009 -0.00034 0.00043 -0.00009 0.00042 -0.00033 0.00012 -0.00037 0.00025 -0.00003 0.00050 -0.00046 -0.00100 0.00050 -0.00003 -0.00046 0.00012 0.00024 -0.00036 -0.00009 0.00042 -0.00034 0.00007 0.00004 0.00009 0.00005 -0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00013 -0.00002 -0.00009 0.00000 0.00008 0.00004 0.00011 -0.00003 0.00004 -0.00001 -0.00009 0.00000 -0.00007 0.00009 0.00002 0.00000 0.00005 -0.00008 -0.00003 -0.00005 -0.00008 0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00004 -0.00000 -0.00007 -0.00004 -0.00008 0.00003 -0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00037 -0.00076 0.00005 -0.00100 0.00023 0.00009 0.00124 0.00009 -0.00101 0.00124 0.00037 0.00023 -0.00076 0.00005 0.00037 0.00005 -0.00101 0.00023 0.00009 0.00009 -0.00100 0.00037 0.00023 0.00005 -0.00010 -0.00028 0.00038 0.00033 -0.00064 0.00031 -0.00006 -0.00023 0.00030 -0.00059 -0.00007 0.00030 -0.00023 0.00033 0.00031 -0.00064 -0.00010 -0.00028 0.00038 -0.00010 0.00037 -0.00027 0.00033 -0.00065 0.00032 -0.00023 0.00030 -0.00006 -0.00059 0.00030 -0.00023 -0.00006 0.00033 0.00031 -0.00064 -0.00010 0.00038 -0.00028 0.00006 0.00004 0.00007 0.00005 0.00001 -0.00000 -0.00001 -0.00002 -0.00006 -0.00010 -0.00004 -0.00009 0.00006 0.00010 0.00003 0.00008 -0.00000 0.00004 -0.00007 -0.00013 -0.00001 -0.00002 0.00005 0.00003 0.00002 0.00006 -0.00003 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00004 0.00002 -0.00000 -0.00004 0.00001 -0.00003 0.00004 0.00008 -0.00006 -0.00012 -0.00002 -0.00005 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00002 2.58822 2.69710 2.05200 2.70161 2.05164 2.61721 2.75957 2.61721 2.70161 2.75957 2.58822 2.05164 2.69710 2.05200 2.58822 2.05200 2.70161 2.05164 2.61721 2.61721 2.70161 2.58822 2.05164 2.05200 2.10991 2.09299 2.08028 2.10151 2.11365 2.06803 2.18767 2.07176 2.02376 2.23567 2.18767 2.02376 2.07176 2.10151 2.06803 2.11365 2.10991 2.09299 2.08028 2.10991 2.08028 2.09299 2.10151 2.11365 2.06803 2.07176 2.02376 2.18767 2.23567 2.02376 2.07176 2.18767 2.10151 2.06803 2.11365 2.10991 2.08028 2.09299 0.00001 3.14158 -3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 -3.14159 -0.00002 0.00003 -3.14159 3.14157 0.00000 -3.14158 0.00002 -0.00001 3.14159 -3.14157 -0.00000 3.14159 -0.00001 0.00002 -3.14158 3.14159 0.00001 -0.00002 3.14158 -0.00001 3.14158 -3.14159 -0.00000 -0.00001 3.14158 3.14159 -0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14158 0.00000 -0.00002 3.14158 0.00002 -3.14158 -0.00001 3.14158 3.14159 -0.00000 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000099 0.001173 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.893805e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 13 14 21 22 1.3694 1.4276 1.0858 1.4302 1.0856 1.3849 1.4596 1.3849 1.4302 1.4596 1.3694 1.0856 1.4276 1.0858 1.3694 1.0858 1.4302 1.0856 1.3849 1.3849 1.4302 1.3694 1.0856 1.0858 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 3 3 11 12 12 14 1 1 13 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 11 13 13 14 21 21 13 22 22 120.8948 119.9355 119.1697 120.3889 121.1397 118.4714 125.3479 118.7164 115.9357 128.1286 125.3482 115.9357 118.7162 120.389 118.4712 121.1398 120.8948 119.9359 119.1693 120.8948 119.1699 119.9353 120.3889 121.14 118.471 118.7163 115.9357 125.348 128.1286 115.9357 118.7163 125.348 120.3889 118.4714 121.1397 120.8948 119.1697 119.9355 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 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 9 10 10 3 3 11 11 12 12 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 11 11 12 12 12 12 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 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 12 12 13 13 13 13 14 14 14 3 16 3 16 13 22 13 22 4 12 4 12 5 5 11 13 11 13 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 12 3 13 14 21 14 21 1 22 1 -0.0028 179.9971 -180.0037 -0.0038 -0.0008 180.0001 180.0001 0.001 -179.9962 0.0051 0.0039 -179.9948 179.9954 -0.0058 -180.0015 -0.0039 -0.0004 179.9972 -179.9946 0.0075 180.0003 0.001 -0.0018 -180.0011 179.9989 -0.0028 0.0008 179.9992 0.0015 180.0023 -179.9993 0.0016 0.0 180.0009 179.9992 0.0 -0.0011 -180.0002 -180.0019 -0.001 0.0007 180.0025 -180.0002 0.0016 -0.0031 179.9952 0.0047 -179.9927 0.0005 180.0022 179.9978 -0.0005 0.0019 -179.999 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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1.94393 1.94879 1.95357 1.98253 1.98431 1.99031 2.00169 2.02419 2.08104 2.10165 2.11256 2.12751 2.16735 2.18908 2.19954 2.23111 2.27889 2.29190 2.31004 2.32527 2.34404 2.34605 2.35580 2.36748 2.39096 2.39689 2.40954 2.41723 2.43061 2.46347 2.46562 2.46673 2.49256 2.52763 2.55791 2.56671 2.58541 2.59593 2.59878 2.61847 2.62506 2.64895 2.65579 2.69868 2.72222 2.72803 2.75081 2.75713 2.77141 2.83342 2.86787 2.89181 3.00299 3.06287 3.07283 3.11990 3.13899 3.18720 3.20824 3.23643 3.23899 3.30572 3.30662 3.39718 3.43671 3.46485 3.48145 3.84266 3.84274 4.07915 4.10494 4.12706 4.13399 4.14662 4.16209 4.20161 4.27279 4.39482 4.42307 4.48391 4.52686 4.76623 4.91939 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0E-4 0.0 1.0 0.0587 0.9983 -1.0E-4 0.9983 -0.0587 -1.0E-4 -0.0158 0.0017 0.0141 -2.122 0.227 1.895 -0.757 0.081 0.676 -0.708 0.076 0.632 1 C 13 -0.0011 -0.0052 1.0 0.2191 0.9757 0.0053 0.9757 -0.2191 -0.0 -0.0178 -0.0175 0.0352 -2.385 -2.343 4.727 -0.851 -0.836 1.687 -0.796 -0.781 1.577 2 C 13 1.0E-4 0.0 1.0 0.881 -0.4732 -0.0 0.4732 0.881 -1.0E-4 -0.1059 0.0029 0.103 -14.205 0.386 13.819 -5.069 0.138 4.931 -4.738 0.129 4.61 3 C 13 1.0 0.0 0.0 -0.0 -0.0 1.0 -0.0 1.0 0.0 -0.5132 -0.445 0.9582 -68.872 -59.715 128.587 -24.575 -21.308 45.883 -22.973 -19.919 42.892 4 C 13 -1.0E-4 -0.0 1.0 0.881 0.4732 1.0E-4 -0.4732 0.881 -0.0 -0.1059 0.0029 0.103 -14.205 0.386 13.819 -5.069 0.138 4.931 -4.738 0.129 4.61 5 C 13 9.0E-4 -0.0043 1.0 -0.2191 0.9757 0.0044 0.9757 0.2191 1.0E-4 -0.0178 -0.0175 0.0352 -2.385 -2.343 4.727 -0.851 -0.836 1.687 -0.796 -0.781 1.577 6 C 13 -1.0E-4 0.0 1.0 -0.0587 0.9983 -0.0 0.9983 0.0587 1.0E-4 -0.0158 0.0017 0.0141 -2.122 0.227 1.895 -0.757 0.081 0.676 -0.708 0.076 0.632 7 C 13 -1.0E-4 -0.0 1.0 0.0587 0.9983 0.0 0.9983 -0.0587 1.0E-4 -0.0158 0.0017 0.0141 -2.122 0.227 1.895 -0.757 0.081 0.676 -0.708 0.076 0.632 8 C 13 9.0E-4 0.0038 1.0 0.2191 0.9757 -0.0039 0.9757 -0.2191 0.0 -0.0178 -0.0175 0.0352 -2.385 -2.343 4.727 -0.851 -0.836 1.687 -0.796 -0.781 1.577 9 C 13 -1.0E-4 -0.0 1.0 0.881 -0.4732 0.0 0.4732 0.881 1.0E-4 -0.1059 0.0029 0.103 -14.205 0.386 13.819 -5.069 0.138 4.931 -4.738 0.129 4.61 10 C 13 1.0 -0.0 -0.0 0.0 0.0 1.0 0.0 1.0 -0.0 -0.5132 -0.445 0.9582 -68.872 -59.715 128.587 -24.575 -21.308 45.883 -22.973 -19.919 42.892 11 C 13 1.0E-4 0.0 1.0 0.881 0.4732 -1.0E-4 -0.4732 0.881 0.0 -0.1059 0.0029 0.103 -14.205 0.386 13.819 -5.069 0.138 4.931 -4.738 0.129 4.61 12 C 13 -0.001 0.0046 1.0 -0.2191 0.9757 -0.0047 0.9757 0.2191 -1.0E-4 -0.0178 -0.0175 0.0352 -2.385 -2.343 4.727 -0.851 -0.836 1.687 -0.796 -0.781 1.577 13 C 13 1.0E-4 -0.0 1.0 -0.0587 0.9983 0.0 0.9983 0.0587 -1.0E-4 -0.0158 0.0017 0.0141 -2.122 0.227 1.895 -0.757 0.081 0.676 -0.708 0.076 0.632 14 C 13 1.0E-4 1.0E-4 1.0 0.0488 0.9988 -1.0E-4 0.9988 -0.0488 -1.0E-4 -0.0026 -0.0014 0.0041 -1.407 -0.76 2.167 -0.502 -0.271 0.773 -0.469 -0.253 0.723 15 H 1 0.0 1.0E-4 1.0 0.4411 0.8975 -1.0E-4 0.8975 -0.4411 0.0 -0.0105 -0.0053 0.0158 -5.577 -2.845 8.423 -1.99 -1.015 3.005 -1.86 -0.949 2.809 16 H 1 -1.0E-4 0.0 1.0 -0.4411 0.8975 -0.0 0.8975 0.4411 1.0E-4 -0.0105 -0.0053 0.0158 -5.577 -2.845 8.423 -1.99 -1.015 3.005 -1.86 -0.949 2.809 17 H 1 -1.0E-4 0.0 1.0 -0.0488 0.9988 -0.0 0.9988 0.0488 1.0E-4 -0.0026 -0.0014 0.0041 -1.407 -0.76 2.167 -0.502 -0.271 0.773 -0.469 -0.253 0.723 18 H 1 -1.0E-4 -0.0 1.0 0.0488 0.9988 1.0E-4 0.9988 -0.0488 1.0E-4 -0.0026 -0.0014 0.0041 -1.407 -0.76 2.167 -0.502 -0.271 0.773 -0.469 -0.253 0.723 19 H 1 -0.0 -1.0E-4 1.0 0.4411 0.8975 1.0E-4 0.8975 -0.4411 0.0 -0.0105 -0.0053 0.0158 -5.577 -2.845 8.423 -1.99 -1.015 3.005 -1.86 -0.949 2.809 20 H 1 1.0E-4 -0.0 1.0 -0.4411 0.8975 1.0E-4 0.8975 0.4411 -1.0E-4 -0.0105 -0.0053 0.0158 -5.577 -2.845 8.423 -1.99 -1.015 3.005 -1.86 -0.949 2.809 21 H 1 -0.0000 -0.0000 0.0002 0.0002 -64.7482 -72.9134 -83.9987 -0.0000 0.0000 -0.0001 9.1386 0.9734 -10.1120 -0.0000 0.0000 -0.0001 0.0001 -0.0000 0.0002 -0.0001 -0.0000 0.0057 0.0000 0.0000 0.0007 0.0011 -2784.9534 -658.4219 -87.1793 -0.0002 -0.0012 -0.0002 -0.0011 0.0000 -0.0001 -577.1829 -592.5080 -142.0720 -0.0008 0.0005 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -538.1649919 2.00746 0. 2.000032 6.6E-9 2.008E-4 5.2350634,2.282745,-7.5178084,2.6522354,0.0380981,-0.0170427 C01 [X(C14H8)] 0. 0.0000019 0.0000914 -0.000023226 0.000338184 -0.000000577 -0.000537362 -0.000081774 -0.000001087 0.000409811 -0.000153494 -0.000004194 0.000163647 -0.000276804 0.000005923 -0.000067727 -0.000431677 -0.000005019 0.000335313 0.000429334 0.000000632 -0.000287007 0.000185586 -0.000000541 0.000023379 -0.000338176 0.000001867 0.000538727 0.000082927 0.000001660 -0.000410050 0.000151667 -0.000000790 -0.000162251 0.000277104 0.000000633 0.000065695 0.000432813 0.000002006 -0.000333555 -0.000429562 -0.000000123 0.000284770 -0.000184800 0.000001187 0.000012321 -0.000043773 -0.000001746 0.000085714 -0.000031122 0.000002813 -0.000014848 -0.000090105 0.000000488 0.000032995 -0.000032485 -0.000000866 -0.000012370 0.000043359 -0.000001041 -0.000086235 0.000030739 -0.000000265 0.000014619 0.000090004 -0.000001079 -0.000032359 0.000032055 0.000000119 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:1.6973,1.7195,-.0017;1.0406,.5178,-.0008;-.3889,.4745,-.0058;-1.1556,-.6788,-.0055;-2.5362,-.7878,-.01;-3.2692,-2.0159,-.0092;-4.6386,-2.0052,-.0141;-5.3621,-.7745,-.02;-4.7054,.4272,-.021;-3.2759,.4705,-.0161;-2.5092,1.6238,-.0165;-1.1286,1.7328,-.0119;-.3956,2.9608,-.0125;.9738,2.9502,-.0075;2.7829,1.7437,.0022;1.5867,-.4204,.0036;-2.7151,-2.9493,-.0047;-5.1878,-2.942,-.0134;-6.4477,-.7988,-.0237;-5.2515,1.3654,-.0255;-.9497,3.8943,-.017;1.523,3.8869,-.008; Gaussian 16 GINC-BELVIS16 ZGHIDA anthracene-H2+.b4.q0.m3 EM64L-G16RevB.01 60 C1[X(C14H8)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6973,1.7195,-.0017;1.0406,.5178,-.0008;-.3889,.4745,-.0058;-1.1556,-.6788,-.0055;-2.5362,-.7878,-.01;-3.2692,-2.0159,-.0092;-4.6386,-2.0052,-.0141;-5.3621,-.7745,-.02;-4.7054,.4272,-.021;-3.2759,.4705,-.0161;-2.5092,1.6238,-.0165;-1.1286,1.7328,-.0119;-.3956,2.9608,-.0125;.9738,2.9502,-.0075;2.7829,1.7437,.0022;1.5867,-.4204,.0036;-2.7151,-2.9493,-.0047;-5.1878,-2.942,-.0134;-6.4477,-.7988,-.0237;-5.2515,1.3654,-.0255;-.9497,3.8943,-.017;1.523,3.8869,-.008; anthracene-H2+.b4.q0.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 13 14 21 22 1.3694 1.4276 1.0858 1.4302 1.0856 1.3849 1.4596 1.3849 1.4302 1.4596 1.3694 1.0856 1.4276 1.0858 1.3694 1.0858 1.4302 1.0856 1.3849 1.3849 1.4302 1.3694 1.0856 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 3 3 11 12 12 14 1 1 13 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 11 13 13 14 21 21 13 22 22 120.8948 119.9355 119.1697 120.3889 121.1397 118.4714 125.3479 118.7164 115.9357 128.1286 125.3482 115.9357 118.7162 120.389 118.4712 121.1398 120.8948 119.9359 119.1693 120.8948 119.1699 119.9353 120.3889 121.14 118.471 118.7163 115.9357 125.348 128.1286 115.9357 118.7163 125.348 120.3889 118.4714 121.1397 120.8948 119.1697 119.9355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 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 9 10 10 3 3 11 11 12 12 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 11 11 12 12 12 12 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 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 12 12 13 13 13 13 14 14 14 14 3 16 3 16 13 22 13 22 4 12 4 12 5 5 11 13 11 13 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 12 3 13 14 21 14 21 1 22 1 22 -0.0028 179.9971 179.9963 -0.0038 -0.0008 -179.9999 -179.9999 0.001 -179.9962 0.0051 0.0039 -179.9948 179.9954 -0.0058 179.9985 -0.0039 -0.0004 179.9972 -179.9946 0.0075 -179.9997 0.001 -0.0018 179.9989 179.9989 -0.0028 0.0008 179.9992 0.0015 -179.9977 -179.9993 0.0016 0.0 -179.9991 179.9992 0.0 -0.0011 179.9998 179.9981 -0.001 0.0007 -179.9975 179.9998 0.0016 -0.0031 179.9952 0.0047 -179.9927 0.0005 -179.9978 179.9978 -0.0005 0.0019 -179.999 -179.9998 -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 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. 0.01248 0.01340 0.01458 0.01536 0.01640 0.01760 0.01828 0.02085 0.02147 0.02210 0.02218 0.02358 0.02387 0.02417 0.02659 0.02712 0.02744 0.02846 0.02856 0.10942 0.11020 0.11133 0.11173 0.12265 0.12274 0.12388 0.12390 0.14721 0.16992 0.17702 0.18339 0.18829 0.18848 0.19200 0.19233 0.20078 0.22985 0.25001 0.30130 0.34650 0.34813 0.35325 0.35957 0.36143 0.36154 0.36179 0.36199 0.36426 0.36485 0.36531 0.38900 0.40587 0.41227 0.41518 0.46420 0.49891 0.50489 0.50506 0.52010 0.52415 Angle between quadratic step and forces= 24.41 degrees. 1 2 0.00042788 0.00000022 0.00000015 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 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 2.58785 2.69786 2.05195 2.70261 2.05141 2.61712 2.75833 2.61712 2.70261 2.75833 2.58785 2.05141 2.69786 2.05195 2.58785 2.05195 2.70262 2.05141 2.61712 2.61712 2.70261 2.58785 2.05141 2.05195 2.11001 2.09327 2.07990 2.10118 2.11429 2.06772 2.18773 2.07199 2.02346 2.23627 2.18774 2.02346 2.07199 2.10118 2.06771 2.11429 2.11001 2.09328 2.07990 2.11001 2.07991 2.09327 2.10118 2.11429 2.06771 2.07199 2.02346 2.18774 2.23627 2.02346 2.07199 2.18774 2.10118 2.06772 2.11429 2.11001 2.07990 2.09327 -0.00005 3.14154 3.14153 -0.00007 -0.00001 -3.14159 -3.14159 0.00002 -3.14153 0.00009 0.00007 -3.14150 3.14151 -0.00010 3.14157 -0.00007 -0.00001 3.14154 -3.14150 0.00013 -3.14159 0.00002 -0.00003 3.14157 3.14157 -0.00005 0.00001 3.14158 0.00003 -3.14155 -3.14158 0.00003 0.00000 -3.14158 3.14158 -0.00000 -0.00002 3.14159 3.14156 -0.00002 0.00001 -3.14155 3.14159 0.00003 -0.00005 3.14151 0.00008 -3.14146 0.00001 -3.14155 3.14156 -0.00001 0.00003 -3.14158 -3.14159 -0.00001 0.00013 -0.00023 0.00001 -0.00035 0.00007 0.00004 0.00034 0.00004 -0.00035 0.00034 0.00014 0.00007 -0.00023 0.00001 0.00014 0.00001 -0.00035 0.00007 0.00004 0.00004 -0.00035 0.00014 0.00007 0.00001 -0.00002 -0.00004 0.00005 0.00005 -0.00009 0.00003 -0.00008 -0.00004 0.00011 -0.00023 -0.00008 0.00011 -0.00004 0.00005 0.00003 -0.00009 -0.00002 -0.00004 0.00005 -0.00002 0.00005 -0.00004 0.00005 -0.00009 0.00003 -0.00004 0.00011 -0.00008 -0.00022 0.00011 -0.00004 -0.00008 0.00005 0.00003 -0.00009 -0.00002 0.00005 -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 0.00055 -0.00091 0.00002 -0.00119 0.00022 0.00019 0.00114 0.00019 -0.00120 0.00113 0.00056 0.00022 -0.00091 0.00002 0.00055 0.00002 -0.00120 0.00022 0.00019 0.00019 -0.00120 0.00055 0.00022 0.00002 -0.00018 -0.00049 0.00068 0.00043 -0.00089 0.00046 -0.00016 -0.00024 0.00041 -0.00081 -0.00017 0.00041 -0.00024 0.00042 0.00046 -0.00089 -0.00019 -0.00050 0.00069 -0.00018 0.00067 -0.00049 0.00043 -0.00089 0.00047 -0.00024 0.00041 -0.00016 -0.00081 0.00040 -0.00024 -0.00016 0.00043 0.00046 -0.00089 -0.00018 0.00068 -0.00049 0.00005 0.00005 0.00006 0.00007 0.00001 -0.00000 -0.00000 -0.00002 -0.00007 -0.00009 -0.00007 -0.00009 0.00008 0.00010 0.00003 0.00007 0.00001 0.00005 -0.00009 -0.00013 -0.00000 -0.00002 0.00003 0.00002 0.00002 0.00005 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00005 0.00008 -0.00008 -0.00013 -0.00001 -0.00004 0.00004 0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00055 -0.00091 0.00002 -0.00120 0.00022 0.00019 0.00114 0.00019 -0.00120 0.00113 0.00056 0.00022 -0.00091 0.00002 0.00055 0.00002 -0.00120 0.00022 0.00019 0.00019 -0.00120 0.00055 0.00022 0.00002 -0.00018 -0.00049 0.00068 0.00043 -0.00089 0.00046 -0.00016 -0.00024 0.00041 -0.00081 -0.00017 0.00041 -0.00024 0.00042 0.00046 -0.00089 -0.00019 -0.00050 0.00069 -0.00018 0.00067 -0.00049 0.00043 -0.00089 0.00047 -0.00024 0.00041 -0.00016 -0.00081 0.00040 -0.00024 -0.00016 0.00043 0.00046 -0.00089 -0.00018 0.00068 -0.00049 0.00005 0.00005 0.00006 0.00007 0.00001 -0.00000 -0.00000 -0.00002 -0.00007 -0.00009 -0.00007 -0.00009 0.00008 0.00010 0.00003 0.00007 0.00001 0.00005 -0.00009 -0.00013 -0.00000 -0.00002 0.00003 0.00002 0.00002 0.00005 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00005 0.00008 -0.00008 -0.00013 -0.00001 -0.00004 0.00004 0.00001 -0.00003 -0.00002 -0.00000 0.00001 2.58840 2.69695 2.05197 2.70142 2.05162 2.61731 2.75946 2.61731 2.70142 2.75946 2.58840 2.05162 2.69695 2.05197 2.58840 2.05197 2.70142 2.05162 2.61731 2.61731 2.70142 2.58840 2.05162 2.05197 2.10983 2.09278 2.08058 2.10161 2.11340 2.06818 2.18757 2.07175 2.02387 2.23546 2.18757 2.02387 2.07175 2.10161 2.06818 2.11340 2.10983 2.09278 2.08058 2.10983 2.08058 2.09278 2.10161 2.11340 2.06818 2.07175 2.02387 2.18757 2.23546 2.02387 2.07175 2.18757 2.10161 2.06818 2.11340 2.10983 2.08058 2.09278 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -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 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000099 0.001385 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.283924e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 13 14 21 22 1.3694 1.4276 1.0858 1.4302 1.0856 1.3849 1.4596 1.3849 1.4302 1.4596 1.3694 1.0856 1.4276 1.0858 1.3694 1.0858 1.4302 1.0856 1.3849 1.3849 1.4302 1.3694 1.0856 1.0858 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 3 3 11 12 12 14 1 1 13 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 11 13 13 14 21 21 13 22 22 120.8948 119.9355 119.1697 120.3889 121.1397 118.4714 125.3479 118.7164 115.9357 128.1286 125.3482 115.9357 118.7162 120.389 118.4712 121.1398 120.8948 119.9359 119.1693 120.8948 119.1699 119.9353 120.3889 121.14 118.471 118.7163 115.9357 125.348 128.1286 115.9357 118.7163 125.348 120.3889 118.4714 121.1397 120.8948 119.1697 119.9355 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 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 9 10 10 3 3 11 11 12 12 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 11 11 12 12 12 12 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 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 12 12 13 13 13 13 14 14 14 3 16 3 16 13 22 13 22 4 12 4 12 5 5 11 13 11 13 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 12 3 13 14 21 14 21 1 22 1 -0.0028 179.9971 179.9963 -0.0038 -0.0008 -179.9999 -179.9999 0.001 -179.9962 0.0051 0.0039 180.0052 179.9954 -0.0058 -180.0015 -0.0039 -0.0004 -180.0028 -179.9946 0.0075 180.0003 0.001 -0.0018 179.9989 -180.0011 -0.0028 0.0008 179.9992 0.0015 -179.9977 -179.9993 0.0016 0.0 180.0009 -180.0008 0.0 -0.0011 179.9998 179.9981 -0.001 0.0007 -179.9975 -180.0002 0.0016 -0.0031 179.9952 0.0047 -179.9927 0.0005 180.0022 179.9978 -0.0005 0.0019 -179.999 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 250 A 250 A 250 448 250 47 45 732.2301713565 22 22 22 1.00e+00 60 F 0.000000 1.369433 0.000000 2.429443 1.430161 0.000000 3.727051 2.501031 1.384922 0.000000 4.920296 3.807661 2.490879 1.384920 0.000000 6.214445 4.999411 3.807664 2.501033 1.430162 0.000000 7.349661 6.214443 4.920296 3.727050 2.429444 1.369430 0.000000 7.487035 6.531860 5.127687 4.207641 2.825962 2.433356 1.427646 0.000000 6.531860 5.746772 4.316811 3.718177 2.486350 2.833952 2.433356 1.369432 0.000000 5.127686 4.316810 2.887047 2.411808 1.459646 2.486348 2.825960 2.429444 1.430162 0.000000 4.207642 3.718177 2.411808 2.671069 2.411809 3.718177 4.207640 3.727050 2.501031 1.384921 0.000000 2.825960 2.486347 1.459643 2.411808 2.887047 4.316811 5.127686 4.920296 3.807663 2.490879 1.384922 0.000000 2.433356 2.833951 2.486346 3.718177 4.316810 5.746772 6.531859 6.214444 4.999410 3.807661 2.501032 1.430161 0.000000 1.427645 2.433356 2.825959 4.207641 5.127686 6.531861 7.487034 7.349661 6.214444 4.920296 3.727051 2.429443 1.369432 0.000000 1.085845 2.130374 3.416301 4.623893 5.890808 7.124797 8.314659 8.525424 7.603176 6.191161 5.293486 3.911517 3.403534 2.174479 0.000000 2.142732 1.085557 2.168878 2.754489 4.139303 5.111375 6.423943 6.957908 6.349032 4.943625 4.577777 3.465489 3.919502 3.425891 2.472695 0.000000 6.423944 5.111373 4.139305 2.754488 2.168877 1.085558 2.142731 3.425892 3.919502 3.465490 4.577776 4.943625 6.349031 6.957908 7.228598 4.990129 0.000000 8.314662 7.124799 5.890812 4.623896 3.416304 2.130376 1.085845 2.174475 3.403531 3.911517 5.293485 6.191163 7.603176 8.525426 9.245940 7.228603 2.472701 0.000000 8.525423 7.603174 6.191161 5.293486 3.911519 3.403535 2.174482 1.085845 2.130371 3.416300 4.623891 5.890807 7.124794 8.314658 9.574347 8.043370 4.307830 2.486119 0.000000 6.957903 6.349027 4.943621 4.577774 3.465490 3.919502 3.425893 2.142734 1.085557 2.168875 2.754484 4.139300 5.111368 6.423939 8.043365 7.067661 5.005047 4.307826 2.472696 0.000000 3.425891 3.919502 3.465489 4.577776 4.943625 6.349032 6.957908 6.423943 5.111373 4.139304 2.754489 2.168878 1.085557 2.142732 4.307828 5.005046 7.067664 8.043369 7.228596 4.990123 0.000000 2.174479 3.403534 3.911516 5.293486 6.191161 7.603176 8.525424 8.314659 7.124797 5.890808 4.623894 3.416301 2.130374 1.085845 2.486122 4.307827 8.043369 9.574350 9.245935 7.228593 2.472695 0.000000 C14H8(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6748,.7138,.0001;-2.4997,1.417,0;-1.2454,.7298,-.0001;0,1.3355,-.0001;1.2454,.7298,0;2.4997,1.417,0;3.6748,.7138,.0001;3.6748,-.7138,.0001;2.4997,-1.417,0;1.2454,-.7298,-.0001;0,-1.3355,-.0001;-1.2454,-.7298,-.0001;-2.4997,-1.417,0;-3.6748,-.7138,.0001;-4.623,1.2431,.0001;-2.4951,2.5025,-.0001;2.4951,2.5025,.0001;4.623,1.2431,.0002;4.623,-1.2431,.0001;2.4951,-2.5025,-.0001;-2.4951,-2.5025,.0001;-4.623,-1.2431,.0002; 2.2900623 0.4457211 0.3731031 1 -538.164991899 2.0075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=993063645. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.72D-14 1.45D-09 XBig12= 1.09D+03 1.67D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.72D-14 1.45D-09 XBig12= 1.41D+02 1.98D+00. 66 vectors produced by pass 2 Test12= 2.72D-14 1.45D-09 XBig12= 2.62D+00 6.32D-01. 66 vectors produced by pass 3 Test12= 2.72D-14 1.45D-09 XBig12= 1.92D-02 3.98D-02. 66 vectors produced by pass 4 Test12= 2.72D-14 1.45D-09 XBig12= 1.23D-04 2.55D-03. 66 vectors produced by pass 5 Test12= 2.72D-14 1.45D-09 XBig12= 6.42D-07 1.42D-04. 57 vectors produced by pass 6 Test12= 2.72D-14 1.45D-09 XBig12= 2.25D-09 1.27D-05. 20 vectors produced by pass 7 Test12= 2.72D-14 1.45D-09 XBig12= 1.15D-11 7.54D-07. 3 vectors produced by pass 8 Test12= 2.72D-14 1.45D-09 XBig12= 2.54D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 476 with 69 vectors. Isotropic polarizability for W= 0.000000 153.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.319 -0.000 141.479 -0.000 -0.000 45.510 472.608 0.000 278.478 -0.001 0.000 72.177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 -0.00041 0.02783 0.04930 0.31764 0.04930 0.02783 -0.00041 -0.00041 0.02783 0.04930 0.31764 0.04930 0.02783 -0.00041 0.00021 0.00155 0.00155 0.00021 0.00021 0.00155 0.00155 0.00021 -0.23000 15.64551 27.71315 178.54292 27.71318 15.64558 -0.23001 -0.23001 15.64558 27.71334 178.54337 27.71316 15.64548 -0.23001 0.47890 3.46628 3.46632 0.47891 0.47891 3.46631 3.46629 0.47890 -0.08207 5.58271 9.88874 63.70855 9.88875 5.58273 -0.08207 -0.08207 5.58273 9.88881 63.70871 9.88875 5.58270 -0.08207 0.17088 1.23686 1.23687 0.17089 0.17089 1.23687 1.23686 0.17088 -0.07672 5.21878 9.24411 59.55551 9.24412 5.21880 -0.07672 -0.07672 5.21880 9.24418 59.55566 9.24412 5.21877 -0.07672 0.15974 1.15623 1.15624 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2.3131 2.7954 2.6844 6.6919 6.6298 7.5754 6.1398 5.6080 1.0851 1.0852 1.0878 1.0879 1.0949 1.0951 1.0983 1.0982 0.0231 0.0305 0.1408 0.1582 0.2272 0.4256 0.3604 0.6244 0.3709 0.5376 0.6163 1.4590 0.7794 1.5551 1.8249 1.6572 1.3886 0.4535 2.4247 1.5494 0.4612 2.4645 0.6631 0.6595 2.9747 3.4407 0.7200 0.7229 0.7447 0.7477 1.3989 1.4772 1.7051 1.3309 0.9775 0.8978 1.2040 1.9763 2.9818 4.9783 2.1969 4.8578 11.9219 1.9101 2.9737 3.6543 3.6455 9.7445 9.7318 11.8365 10.0432 9.2789 6.4776 6.4786 6.5289 6.5306 6.6166 6.6182 6.6683 6.6706 1.9116 0.0000 2.4539 0.0000 0.0000 0.0000 3.7714 0.0000 0.0000 0.0000 1.5755 0.0000 0.0000 4.5273 0.0000 1.6753 0.0000 98.5666 0.0002 0.0000 0.0000 0.0962 0.0000 0.0000 0.1819 0.0000 0.3270 0.0000 0.0000 0.0000 6.5832 0.0000 0.0000 3.2330 0.5287 0.0000 0.0000 3.4396 0.0000 0.0092 1.0553 7.9985 0.0000 0.0000 1.7698 2.6694 0.0000 0.0000 3.8585 0.0000 0.0000 5.6274 1.4627 0.0000 2.5872 0.0000 0.0002 43.5712 59.6149 0.0000 -0.00 -0.00 -0.22 -0.00 -0.00 -0.01 -0.00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -538.1649919 2.00746 0. 2.000032 1.046E-9 2.008E-4 0.1689182 0.1783479 5.2350612,2.2827452,-7.5178064,2.6522335,0.0380981,-0.0170427 C01 [X(C14H8)] 0.0000002 0.0000017 0.0000913 0.1101797 -0.1360211 0.0011527 0.0027985 -0.0434266 -0.0001524 0.0008056 -0.0006528 -0.1067826 0.0430654 -0.0201436 0.0005727 -0.1589538 0.0371926 -0.000935 0.0009361 -0.000442 -0.1060041 0.0895306 0.0704245 -0.0001556 0.1271046 -0.0415264 0.0007793 -0.0003404 0.0005863 0.0801657 -0.1209697 -0.0465496 0.0003121 -0.0465487 -0.06915 -0.0004577 0.0003354 -0.0004805 -0.1706658 0.0734122 0.1360758 -0.0004025 0.0793947 -0.0254086 0.0005651 -0.0002604 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0.000082925 0.000001659 -0.000410051 0.000151663 -0.000000790 -0.000162253 0.000277107 0.000000635 0.000065700 0.000432815 0.000002006 -0.000333556 -0.000429571 -0.000000125 0.000284767 -0.000184805 0.000001187 0.000012323 -0.000043773 -0.000001746 0.000085714 -0.000031120 0.000002813 -0.000014850 -0.000090103 0.000000489 0.000032993 -0.000032488 -0.000000866 -0.000012374 0.000043359 -0.000001040 -0.000086237 0.000030741 -0.000000264 0.000014618 0.000090006 -0.000001078 -0.000032358 0.000032057 0.000000119 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:1.6973,1.7195,-.0017;1.0406,.5178,-.0008;-.3889,.4745,-.0058;-1.1556,-.6788,-.0055;-2.5362,-.7878,-.01;-3.2692,-2.0159,-.0092;-4.6386,-2.0052,-.0141;-5.3621,-.7745,-.02;-4.7054,.4272,-.021;-3.2759,.4705,-.0161;-2.5092,1.6238,-.0165;-1.1286,1.7328,-.0119;-.3956,2.9608,-.0125;.9738,2.9502,-.0075;2.7829,1.7437,.0022;1.5867,-.4204,.0036;-2.7151,-2.9493,-.0047;-5.1878,-2.942,-.0134;-6.4477,-.7988,-.0237;-5.2515,1.3654,-.0255;-.9497,3.8943,-.017;1.523,3.8869,-.008; Gaussian 16 24-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C14H8)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6973,1.7195,-.0017;1.0406,.5178,-.0008;-.3889,.4745,-.0058;-1.1556,-.6788,-.0055;-2.5362,-.7878,-.01;-3.2692,-2.0159,-.0092;-4.6386,-2.0052,-.0141;-5.3621,-.7745,-.02;-4.7054,.4272,-.021;-3.2759,.4705,-.0161;-2.5092,1.6238,-.0165;-1.1286,1.7328,-.0119;-.3956,2.9608,-.0125;.9738,2.9502,-.0075;2.7829,1.7437,.0022;1.5867,-.4204,.0036;-2.7151,-2.9493,-.0047;-5.1878,-2.942,-.0134;-6.4477,-.7988,-.0237;-5.2515,1.3654,-.0255;-.9497,3.8943,-.017;1.523,3.8869,-.008; chk=anthracene-H2+.b4.q0.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 anthracene-H2+.b4.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.b4.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 47 45 732.2301713565 22 22 22 1.00e+00 60 F 0.000000 1.369433 0.000000 2.429443 1.430161 0.000000 3.727051 2.501031 1.384922 0.000000 4.920296 3.807661 2.490879 1.384920 0.000000 6.214445 4.999411 3.807664 2.501033 1.430162 0.000000 7.349661 6.214443 4.920296 3.727050 2.429444 1.369430 0.000000 7.487035 6.531860 5.127687 4.207641 2.825962 2.433356 1.427646 0.000000 6.531860 5.746772 4.316811 3.718177 2.486350 2.833952 2.433356 1.369432 0.000000 5.127686 4.316810 2.887047 2.411808 1.459646 2.486348 2.825960 2.429444 1.430162 0.000000 4.207642 3.718177 2.411808 2.671069 2.411809 3.718177 4.207640 3.727050 2.501031 1.384921 0.000000 2.825960 2.486347 1.459643 2.411808 2.887047 4.316811 5.127686 4.920296 3.807663 2.490879 1.384922 0.000000 2.433356 2.833951 2.486346 3.718177 4.316810 5.746772 6.531859 6.214444 4.999410 3.807661 2.501032 1.430161 0.000000 1.427645 2.433356 2.825959 4.207641 5.127686 6.531861 7.487034 7.349661 6.214444 4.920296 3.727051 2.429443 1.369432 0.000000 1.085845 2.130374 3.416301 4.623893 5.890808 7.124797 8.314659 8.525424 7.603176 6.191161 5.293486 3.911517 3.403534 2.174479 0.000000 2.142732 1.085557 2.168878 2.754489 4.139303 5.111375 6.423943 6.957908 6.349032 4.943625 4.577777 3.465489 3.919502 3.425891 2.472695 0.000000 6.423944 5.111373 4.139305 2.754488 2.168877 1.085558 2.142731 3.425892 3.919502 3.465490 4.577776 4.943625 6.349031 6.957908 7.228598 4.990129 0.000000 8.314662 7.124799 5.890812 4.623896 3.416304 2.130376 1.085845 2.174475 3.403531 3.911517 5.293485 6.191163 7.603176 8.525426 9.245940 7.228603 2.472701 0.000000 8.525423 7.603174 6.191161 5.293486 3.911519 3.403535 2.174482 1.085845 2.130371 3.416300 4.623891 5.890807 7.124794 8.314658 9.574347 8.043370 4.307830 2.486119 0.000000 6.957903 6.349027 4.943621 4.577774 3.465490 3.919502 3.425893 2.142734 1.085557 2.168875 2.754484 4.139300 5.111368 6.423939 8.043365 7.067661 5.005047 4.307826 2.472696 0.000000 3.425891 3.919502 3.465489 4.577776 4.943625 6.349032 6.957908 6.423943 5.111373 4.139304 2.754489 2.168878 1.085557 2.142732 4.307828 5.005046 7.067664 8.043369 7.228596 4.990123 0.000000 2.174479 3.403534 3.911516 5.293486 6.191161 7.603176 8.525424 8.314659 7.124797 5.890808 4.623894 3.416301 2.130374 1.085845 2.486122 4.307827 8.043369 9.574350 9.245935 7.228593 2.472695 0.000000 C14H8(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6748,.7138,.0001;-2.4997,1.417,0;-1.2454,.7298,-.0001;0,1.3355,-.0001;1.2454,.7298,0;2.4997,1.417,0;3.6748,.7138,.0001;3.6748,-.7138,.0001;2.4997,-1.417,0;1.2454,-.7298,-.0001;0,-1.3355,-.0001;-1.2454,-.7298,-.0001;-2.4997,-1.417,0;-3.6748,-.7138,.0001;-4.623,1.2431,.0001;-2.4951,2.5025,-.0001;2.4951,2.5025,.0001;4.623,1.2431,.0002;4.623,-1.2431,.0001;2.4951,-2.5025,-.0001;-2.4951,-2.5025,.0001;-4.623,-1.2431,.0002; 2.2900623 0.4457211 0.3731031 13 -538.319624453 2.0079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 0.00011 0.03089 0.05812 0.30157 0.05812 0.03089 0.00011 0.00011 0.03089 0.05812 0.30157 0.05812 0.03089 0.00011 0.00016 0.00143 0.00143 0.00016 0.00016 0.00143 0.00143 0.00016 0.06356 17.36423 32.66802 169.51222 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0.084 0.686 -0.719 0.078 0.641 14 C 13 1.0E-4 1.0E-4 1.0 0.0557 0.9984 -1.0E-4 0.9984 -0.0557 -1.0E-4 -0.0027 -0.0014 0.0041 -1.43 -0.75 2.18 -0.51 -0.268 0.778 -0.477 -0.25 0.727 15 H 1 0.0 1.0E-4 1.0 0.4307 0.9025 -1.0E-4 0.9025 -0.4307 0.0 -0.0104 -0.0051 0.0155 -5.533 -2.713 8.246 -1.974 -0.968 2.942 -1.846 -0.905 2.751 16 H 1 -1.0E-4 0.0 1.0 -0.4307 0.9025 -0.0 0.9025 0.4307 1.0E-4 -0.0104 -0.0051 0.0155 -5.533 -2.713 8.246 -1.974 -0.968 2.942 -1.846 -0.905 2.751 17 H 1 -1.0E-4 0.0 1.0 -0.0557 0.9984 -0.0 0.9984 0.0557 1.0E-4 -0.0027 -0.0014 0.0041 -1.43 -0.75 2.18 -0.51 -0.268 0.778 -0.477 -0.25 0.727 18 H 1 -1.0E-4 -0.0 1.0 0.0557 0.9984 1.0E-4 0.9984 -0.0557 0.0 -0.0027 -0.0014 0.0041 -1.43 -0.75 2.18 -0.51 -0.268 0.778 -0.477 -0.25 0.727 19 H 1 -0.0 -1.0E-4 1.0 0.4307 0.9025 1.0E-4 0.9025 -0.4307 0.0 -0.0104 -0.0051 0.0155 -5.533 -2.713 8.246 -1.974 -0.968 2.942 -1.846 -0.905 2.751 20 H 1 1.0E-4 -0.0 1.0 -0.4307 0.9025 1.0E-4 0.9025 0.4307 -1.0E-4 -0.0104 -0.0051 0.0155 -5.533 -2.713 8.246 -1.974 -0.968 2.942 -1.846 -0.905 2.751 21 H 1 -0.0000 -0.0000 0.0003 0.0003 -66.5284 -75.3190 -86.8412 -0.0000 0.0000 -0.0002 9.7011 0.9105 -10.6116 -0.0000 0.0000 -0.0002 0.0001 -0.0001 0.0003 -0.0001 -0.0001 0.0064 0.0000 0.0000 0.0008 0.0012 -2857.2780 -689.0850 -103.7646 -0.0002 -0.0014 -0.0002 -0.0016 0.0000 -0.0002 -595.5430 -619.2869 -152.9486 -0.0009 0.0006 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS16 ZGHIDA 2020-01-24T00:00:00.000 0 anthracene-H2+.b4.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-538.3196245 S2=2.007886 S2-1=0. S2A=2.000037 RMSD=4.576e-09 Dipole=-0.0000022,0.0000054,0.0001005 Quadrupole=5.5338643,2.3554298,-7.8892941,2.8553669,0.0399146,-0.0174946 PG=C01 [X(C14H8)] 0 1.6973069935 1.7194738859 -0.001651486 0 1.0406081241 0.517770207 -0.0008465204 0 -0.3888895971 0.4744999197 -0.0058278773 0 -1.1555851351 -0.6788378856 -0.0054662036 0 -2.5362011486 -0.78784519 -0.0100092598 0 -3.2692354996 -2.0158615287 -0.0092229081 0 -4.6386160951 -2.0052326459 -0.0140593032 0 -5.3621137473 -0.7745056248 -0.0199974321 0 -4.7054145384 0.4271964071 -0.0210113353 0 -3.2759154576 0.4704678362 -0.0160897737 0 -2.5092207308 1.6238040575 -0.0165330221 0 -1.1286028387 1.7328107253 -0.0118709361 0 -0.3955719813 2.9608281153 -0.0124932351 0 0.9738098809 2.9502001197 -0.0075104069 0 2.7828736499 1.7437372206 0.002214653 0 1.5867380595 -0.4203968228 0.0035534325 0 -2.7151035376 -2.9493242819 -0.004711886 0 -5.1877785892 -2.941970999 -0.0133861072 0 -6.4476808366 -0.7987656119 -0.0237269185 0 -5.2515388763 1.3653663624 -0.0255226452 0 -0.9497027077 3.894291671 -0.0169595277 0 1.5229653091 3.8869428026 -0.0080053013