Gaussian 16 GINC-BELVIS22 ZGHIDA anthracene-H2+.b1.q1.m2 EM64L-G16RevB.01 24-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 46 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C14H8)] C1[X(C14H8)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 1 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/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-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-H2+.b1.q1.m2.gjf-166888/Gau-11760.inp" -scrdir="/temporal/zghida/anthracene-H2+.b1.q1.m2.gjf-166888/" chk=anthracene-H2+.b1.q1.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-H2+.b1.q1.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3646 1.4258 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 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 1 3 2 2 4 3 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 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 11 11 12 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 6 10 10 7 16 16 8 17 17 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 120.4489 120.7675 121.1578 118.0746 121.7035 118.7822 119.5142 120.9763 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 14 2 2 1 1 15 15 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 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 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 15 13 22 4 12 4 12 5 5 11 13 11 13 6 10 7 16 7 16 9 11 9 11 8 17 8 17 9 18 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 -0.1018 -179.9786 0.078 179.9999 -179.9865 0.065 -0.106 179.9455 179.9003 -0.1515 -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 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 736.9288056945 22 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01729 0.01742 0.01761 0.01785 0.01810 0.01897 0.01931 0.01974 0.02000 0.02030 0.02081 0.02100 0.02100 0.02111 0.02144 0.02221 0.02225 0.02346 0.02355 0.12716 0.15940 0.16000 0.16000 0.16000 0.16002 0.16018 0.16098 0.18917 0.21966 0.22313 0.22629 0.22858 0.24102 0.24525 0.24931 0.25017 0.33417 0.33594 0.33610 0.33632 0.33634 0.33682 0.33687 0.33809 0.35779 0.36069 0.38598 0.38841 0.39917 0.40268 0.41212 0.41483 0.42221 0.45063 0.45674 0.46494 0.49859 0.50069 0.51571 0.52751 -1.39859332e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.58881 2.61976 2.69175 2.05038 2.62513 2.74322 2.63365 2.66803 2.73874 2.63144 2.04959 2.65589 2.05019 2.62797 2.04991 2.67385 2.05229 2.66563 2.67239 2.05389 2.67516 2.63956 2.05313 2.05134 2.21668 2.03182 2.14793 2.10344 2.17484 2.08510 2.02324 2.22865 2.17622 2.01823 2.08873 2.09257 2.08332 2.10729 2.10771 2.08722 2.08825 2.10457 2.08892 2.08970 2.10314 2.09794 2.08210 2.06964 2.08071 2.13284 2.14157 2.07099 2.07062 2.07397 2.08474 2.12447 2.10656 2.08349 2.09313 2.04147 2.12967 2.11204 0.00002 3.14157 -0.00001 3.14159 3.14159 -0.00001 0.00003 -3.14157 -3.14159 0.00001 3.14159 0.00000 -0.00000 3.14159 -3.14158 -0.00000 -3.14157 0.00000 0.00003 -3.14158 3.14158 -0.00000 -0.00003 3.14158 -0.00002 3.14158 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00000 0.00001 3.14159 -3.14158 -0.00000 0.00001 3.14158 -3.14157 -0.00000 -0.00000 3.14158 -3.14158 0.00001 -0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00000 0.00002 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00004 -0.00008 0.00000 -0.00001 -0.00007 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00013 0.00001 -0.00009 0.00009 -0.00007 -0.00010 0.00012 -0.00001 -0.00000 0.00002 -0.00004 -0.00000 -0.00004 -0.00011 -0.00000 -0.00009 -0.00006 0.00002 -0.00011 -0.00003 -0.00002 -0.00004 -0.00020 0.00019 -0.00016 -0.00002 -0.00001 -0.00009 0.00010 -0.00013 -0.00003 0.00008 -0.00004 0.00003 0.00005 -0.00008 -0.00000 -0.00012 0.00012 -0.00002 0.00011 -0.00009 0.00001 -0.00003 0.00002 0.00002 -0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00007 -0.00008 0.00008 0.00006 -0.00014 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00013 -0.00006 0.00008 0.00008 -0.00010 -0.00001 -0.00000 -0.00005 0.00002 -0.00003 0.00002 0.00008 0.00001 0.00005 0.00005 -0.00002 0.00000 -0.00014 0.00004 0.00001 -0.00016 0.00012 -0.00010 -0.00001 -0.00004 0.00001 0.00003 -0.00009 -0.00002 0.00004 -0.00003 0.00009 -0.00006 -0.00004 -0.00005 0.00006 -0.00001 -0.00006 0.00000 0.00006 0.00014 0.00003 -0.00017 -0.00010 0.00002 0.00008 -0.00001 0.00002 -0.00001 -0.00000 -0.00015 0.00015 0.00018 -0.00005 -0.00012 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00003 0.00001 0.00003 0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00007 -0.00002 0.00002 -0.00000 0.00005 0.00003 0.00004 0.00003 -0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00003 -0.00014 0.00002 0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00000 -0.00011 -0.00017 0.00002 -0.00003 -0.00036 0.00030 -0.00026 -0.00004 -0.00006 -0.00008 0.00013 -0.00021 -0.00005 0.00012 -0.00007 0.00013 -0.00000 -0.00012 -0.00005 -0.00006 0.00011 -0.00008 0.00011 -0.00003 0.00015 -0.00000 -0.00015 -0.00008 0.00001 0.00006 -0.00003 0.00003 -0.00000 -0.00002 -0.00014 0.00016 0.00019 0.00001 -0.00020 0.00009 0.00005 -0.00014 -0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 2.58886 2.61979 2.69161 2.05040 2.62517 2.74325 2.63366 2.66800 2.73876 2.63142 2.04959 2.65586 2.05018 2.62793 2.04990 2.67382 2.05229 2.66558 2.67238 2.05389 2.67505 2.63938 2.05315 2.05132 2.21632 2.03212 2.14767 2.10340 2.17479 2.08503 2.02337 2.22843 2.17618 2.01835 2.08866 2.09270 2.08332 2.10717 2.10767 2.08716 2.08836 2.10449 2.08903 2.08967 2.10330 2.09794 2.08194 2.06956 2.08073 2.13290 2.14154 2.07103 2.07062 2.07395 2.08460 2.12463 2.10675 2.08350 2.09294 2.04156 2.12972 2.11191 -0.00001 -3.14158 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 -3.14159 0.00000 3.14159 -0.00001 -0.00001 3.14159 3.14158 0.00000 3.14159 0.00001 -0.00001 3.14159 -3.14159 -0.00000 0.00001 -3.14159 0.00001 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 -3.14159 -3.14159 0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14158 3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000017 0.000484 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.979781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3699 1.3863 1.4244 1.085 1.3892 1.4516 1.3937 1.4119 1.4493 1.3925 1.0846 1.4054 1.0849 1.3907 1.0848 1.4149 1.086 1.4106 1.4142 1.0869 1.4156 1.3968 1.0865 1.0855 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 1 3 2 2 4 3 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 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 11 11 12 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 6 10 10 7 16 16 8 17 17 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 127.0065 116.4145 123.0672 120.5183 124.6093 119.4676 115.923 127.6921 124.6885 115.6359 119.6756 119.8955 119.3655 120.739 120.7631 119.5888 119.6481 120.5831 119.686 119.7309 120.5012 120.2033 119.2955 118.5814 119.2161 122.2025 122.7032 118.6592 118.6377 118.8297 119.4468 121.7234 120.6969 119.3754 119.9277 116.9676 122.0212 121.0111 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 14 2 2 1 1 15 15 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 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 11 11 12 12 12 12 13 13 13 13 14 14 14 3 15 13 22 4 12 4 12 5 5 11 13 11 13 6 10 7 16 7 16 9 11 9 11 8 17 8 17 9 18 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 0.0009 -180.0011 -0.0008 -180.0003 -180.0004 -0.0006 0.0017 180.0015 -179.9997 0.0005 179.9999 0.0002 -0.0003 180.0 180.0005 -0.0003 180.0011 0.0001 0.0019 180.0009 -180.0008 -0.0002 -0.0016 -180.001 -0.001 -180.0008 180.0 0.0002 -0.0002 180.0002 -180.0004 0.0 0.0005 -179.9996 -179.9999 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-0.0 1.0 -0.1659 -0.0782 0.2442 -22.267 -10.499 32.766 -7.945 -3.746 11.692 -7.428 -3.502 10.93 2 C 13 -0.0 0.0 1.0 0.7347 -0.6783 0.0 0.6783 0.7347 0.0 -0.0885 -0.0518 0.1403 -11.871 -6.955 18.826 -4.236 -2.482 6.718 -3.96 -2.32 6.28 3 C 13 1.0 -0.009 -0.0 0.0 -0.0 1.0 0.009 1.0 0.0 -0.696 -0.1078 0.8038 -93.392 -14.469 107.861 -33.325 -5.163 38.488 -31.152 -4.826 35.979 4 C 13 0.0 0.0 1.0 0.6319 0.7751 -0.0 0.7751 -0.6319 -0.0 -0.1156 -0.0025 0.1181 -15.514 -0.336 15.85 -5.536 -0.12 5.656 -5.175 -0.112 5.287 5 C 13 0.0232 0.9997 -0.0 0.9997 -0.0232 0.0 -0.0 0.0 1.0 -0.0969 -0.0513 0.1482 -13.001 -6.889 19.889 -4.639 -2.458 7.097 -4.337 -2.298 6.634 6 C 13 0.3228 0.9465 -0.0 0.9465 -0.3228 0.0 -0.0 0.0 1.0 -0.0262 -0.0156 0.0418 -3.513 -2.097 5.61 -1.254 -0.748 2.002 -1.172 -0.699 1.871 7 C 13 -0.0135 0.9999 -0.0 0.9999 0.0135 0.0 -0.0 0.0 1.0 -0.0235 -0.0186 0.0421 -3.149 -2.496 5.645 -1.124 -0.891 2.014 -1.05 -0.832 1.883 8 C 13 0.5839 0.8118 0.0 0.8118 -0.5839 0.0 -0.0 0.0 1.0 -0.082 -0.0624 0.1444 -11.009 -8.372 19.381 -3.928 -2.987 6.916 -3.672 -2.793 6.465 9 C 13 -0.0 0.0 1.0 0.9969 0.0792 0.0 -0.0792 0.9969 -0.0 -0.0688 -0.0123 0.0812 -9.235 -1.656 10.891 -3.295 -0.591 3.886 -3.08 -0.552 3.633 10 C 13 0.9956 -0.0934 0.0 0.0934 0.9956 -0.0 -0.0 0.0 1.0 -0.1577 -0.1377 0.2953 -21.156 -18.475 39.631 -7.549 -6.592 14.141 -7.057 -6.163 13.219 11 C 13 -0.0 -0.0 1.0 0.9872 -0.1597 0.0 0.1597 0.9872 0.0 -0.0476 -0.0273 0.0749 -6.383 -3.664 10.047 -2.278 -1.307 3.585 -2.129 -1.222 3.351 12 C 13 0.774 -0.6332 -0.0 0.6332 0.774 0.0 -0.0 -0.0 1.0 -0.1224 -0.0131 0.1354 -16.421 -1.752 18.174 -5.859 -0.625 6.485 -5.477 -0.585 6.062 13 C 13 -0.1851 0.9827 0.0 0.9827 0.1851 -0.0 0.0 -0.0 1.0 -0.1238 -6.0E-4 0.1244 -16.614 -0.08 16.695 -5.928 -0.029 5.957 -5.542 -0.027 5.569 14 C 13 0.6989 0.7152 0.0 0.0 -0.0 1.0 0.7152 -0.6989 -0.0 -0.0237 0.0012 0.0225 -12.649 0.667 11.982 -4.513 0.238 4.276 -4.219 0.222 3.997 15 H 1 0.0 0.0 1.0 0.8386 -0.5448 -0.0 0.5448 0.8386 -0.0 -0.0109 -1.0E-4 0.0109 -5.808 -0.029 5.837 -2.072 -0.01 2.083 -1.937 -0.01 1.947 16 H 1 -0.1149 0.9934 -0.0 -0.0 0.0 1.0 0.9934 0.1149 0.0 -0.0058 -0.0038 0.0096 -3.072 -2.043 5.115 -1.096 -0.729 1.825 -1.025 -0.681 1.706 17 H 1 0.2755 0.9613 -0.0 -0.0 0.0 1.0 0.9613 -0.2755 0.0 -0.0053 -0.0033 0.0086 -2.804 -1.775 4.579 -1.001 -0.633 1.634 -0.935 -0.592 1.528 18 H 1 0.9999 0.0165 0.0 -0.0 0.0 1.0 -0.0165 0.9999 -0.0 -0.0085 -0.005 0.0134 -4.521 -2.649 7.17 -1.613 -0.945 2.558 -1.508 -0.884 2.392 19 H 1 0.9986 -0.0529 0.0 -0.0 0.0 1.0 0.0529 0.9986 -0.0 -0.0205 -0.0048 0.0253 -10.932 -2.579 13.511 -3.901 -0.92 4.821 -3.647 -0.86 4.507 20 H 1 0.8682 -0.4963 -0.0 0.0 0.0 1.0 0.4963 0.8682 -0.0 -0.0046 6.0E-4 0.004 -2.472 0.33 2.141 -0.882 0.118 0.764 -0.824 0.11 0.714 21 H 1 -0.8736 1.2872 -0.0000 1.5557 -28.1327 -56.2142 -80.1262 2.9841 0.0000 0.0000 26.6917 -1.3899 -25.3018 2.9841 0.0000 0.0000 -33.9493 8.4038 -0.0000 -2.4664 14.2430 -0.0007 -0.5847 0.4809 -0.0002 0.0005 -2139.6799 -571.7843 -81.1276 88.4780 0.0016 3.2687 0.0002 0.0000 0.0000 -473.9506 -541.4066 -136.7258 -0.0005 -0.0005 1.1768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -537.9126049 1.772101 0. 0.856649 5.863E-9 3.125E-5 12.2348638,6.576067,-18.8109308,10.290373,0.0775806,-0.0350688 C01 [X(C14H8)] -0.5568463 0.2540178 -0.0026149 0.000087426 0.000003164 0.000001419 -0.000122223 0.000021794 -0.000003089 0.000032666 0.000005994 0.000001032 0.000022455 -0.000060914 0.000000194 -0.000001443 0.000015834 0.000002153 -0.000002547 0.000028889 -0.000002159 -0.000006175 -0.000004908 0.000000719 -0.000009884 0.000006849 0.000000353 0.000006434 -0.000060869 0.000000336 -0.000006574 0.000039356 -0.000001152 -0.000012643 -0.000018935 -0.000001498 -0.000014937 0.000069279 0.000000014 0.000088392 -0.000076807 0.000000689 -0.000094774 0.000005698 -0.000000937 0.000012325 0.000005245 0.000001100 -0.000007263 0.000000864 -0.000000031 0.000011593 0.000001345 0.000000128 0.000007655 0.000009308 -0.000000217 0.000011068 0.000006189 0.000000165 0.000003861 -0.000001250 0.000000627 0.000009633 0.000009438 0.000000109 -0.000015044 -0.000005564 0.000000046 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:1.6259,1.7336,-.003;1.0404,.4951,-.0015;-.3838,.4675,-.0063;-1.1505,-.6909,-.0057;-2.5404,-.7928,-.0102;-3.2569,-2.0094,-.0093;-4.6493,-1.9948,-.0141;-5.3555,-.7797,-.0199;-4.6759,.4336,-.0209;-3.2613,.4644,-.0161;-2.5357,1.6741,-.017;-1.1222,1.7173,-.0123;-.415,2.9436,-.0133;.9817,2.9612,-.0086;1.6094,-.4287,.0029;-2.7123,-2.9474,-.0048;-5.1948,-2.9326,-.0134;-6.4402,-.7888,-.0236;-5.2278,1.3689,-.0254;-3.0855,2.6117,-.0215;-.9688,3.8782,-.0177;1.5292,3.8985,-.0093; Gaussian 16 GINC-BELVIS22 ZGHIDA anthracene-H2+.b1.q1.m2 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:1.6259,1.7336,-.003;1.0404,.4951,-.0015;-.3838,.4675,-.0063;-1.1505,-.6909,-.0057;-2.5404,-.7928,-.0102;-3.2569,-2.0094,-.0093;-4.6493,-1.9948,-.0141;-5.3555,-.7797,-.0199;-4.6759,.4336,-.0209;-3.2613,.4644,-.0161;-2.5357,1.6741,-.017;-1.1222,1.7173,-.0123;-.415,2.9436,-.0133;.9817,2.9612,-.0086;1.6094,-.4287,.0029;-2.7123,-2.9474,-.0048;-5.1948,-2.9326,-.0134;-6.4402,-.7888,-.0236;-5.2278,1.3689,-.0254;-3.0855,2.6117,-.0215;-.9688,3.8782,-.0177;1.5292,3.8985,-.0093; anthracene-H2+.b1.q1.m2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3699 1.3863 1.4244 1.085 1.3892 1.4516 1.3937 1.4119 1.4493 1.3925 1.0846 1.4054 1.0849 1.3907 1.0848 1.4149 1.086 1.4106 1.4142 1.0869 1.4156 1.3968 1.0865 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 1 3 2 2 4 3 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 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 11 11 12 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 6 10 10 7 16 16 8 17 17 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 127.0065 116.4145 123.0672 120.5183 124.6093 119.4676 115.923 127.6921 124.6885 115.6359 119.6756 119.8955 119.3655 120.739 120.7631 119.5888 119.6481 120.5831 119.686 119.7309 120.5012 120.2033 119.2955 118.5814 119.2161 122.2025 122.7032 118.6592 118.6377 118.8297 119.4468 121.7234 120.6969 119.3754 119.9277 116.9676 122.0212 121.0111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 14 2 2 1 1 15 15 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 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 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 15 13 22 4 12 4 12 5 5 11 13 11 13 6 10 7 16 7 16 9 11 9 11 8 17 8 17 9 18 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 22 0.0009 179.9989 -0.0008 179.9997 179.9996 -0.0006 0.0017 -179.9985 -179.9997 0.0005 179.9999 0.0002 -0.0003 180.0 -179.9995 -0.0003 -179.9989 0.0001 0.0019 -179.9991 179.9992 -0.0002 -0.0016 179.999 -0.001 179.9992 180.0 0.0002 -0.0002 -179.9998 179.9996 0.0 0.0005 -179.9996 -179.9999 -0.0001 0.0004 179.9998 -179.9995 -0.0001 0.0005 179.9993 -179.9989 0.0 -0.0002 179.9995 -179.9991 0.0007 0.0 179.9999 -179.9998 0.0001 0.0003 179.9998 -179.9996 -0.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01244 0.01356 0.01455 0.01473 0.01600 0.01705 0.01771 0.01896 0.02075 0.02151 0.02269 0.02310 0.02370 0.02573 0.02615 0.02641 0.02777 0.03045 0.03154 0.10882 0.11097 0.11259 0.11525 0.11961 0.12285 0.12526 0.12626 0.15401 0.17087 0.17723 0.18560 0.18868 0.19127 0.19377 0.19757 0.20025 0.25058 0.27958 0.30304 0.31138 0.33623 0.35429 0.36079 0.36171 0.36221 0.36350 0.36412 0.36544 0.36655 0.36704 0.36893 0.40765 0.41766 0.42367 0.43055 0.45392 0.45649 0.46453 0.49355 0.50286 Angle between quadratic step and forces= 22.35 degrees. 1 2 0.00010705 0.00000002 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.58881 2.61976 2.69175 2.05038 2.62513 2.74322 2.63365 2.66803 2.73874 2.63144 2.04959 2.65589 2.05019 2.62797 2.04991 2.67385 2.05229 2.66563 2.67239 2.05389 2.67516 2.63956 2.05313 2.05134 2.21668 2.03182 2.14793 2.10344 2.17484 2.08510 2.02324 2.22865 2.17622 2.01823 2.08873 2.09257 2.08332 2.10729 2.10771 2.08722 2.08825 2.10457 2.08892 2.08970 2.10314 2.09794 2.08210 2.06964 2.08071 2.13284 2.14157 2.07099 2.07062 2.07397 2.08474 2.12447 2.10656 2.08349 2.09313 2.04147 2.12967 2.11204 0.00002 3.14157 -0.00001 3.14159 3.14159 -0.00001 0.00003 -3.14157 -3.14159 0.00001 3.14159 0.00000 -0.00000 3.14159 -3.14158 -0.00000 -3.14157 0.00000 0.00003 -3.14158 3.14158 -0.00000 -0.00003 3.14158 -0.00002 3.14158 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00000 0.00001 3.14159 -3.14158 -0.00000 0.00001 3.14158 -3.14157 -0.00000 -0.00000 3.14158 -3.14158 0.00001 -0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00000 0.00002 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00004 -0.00008 0.00000 -0.00001 -0.00007 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00018 0.00002 0.00007 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00006 -0.00001 -0.00001 -0.00012 -0.00019 0.00002 -0.00003 -0.00037 0.00029 -0.00029 -0.00000 -0.00009 -0.00004 0.00013 -0.00024 -0.00007 0.00013 -0.00006 0.00012 -0.00001 -0.00011 -0.00005 -0.00008 0.00013 -0.00009 0.00014 -0.00004 0.00017 0.00003 -0.00019 -0.00009 0.00003 0.00005 -0.00005 0.00005 -0.00000 -0.00001 -0.00018 0.00019 0.00022 0.00001 -0.00023 0.00008 0.00008 -0.00015 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00004 -0.00018 0.00002 0.00007 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00006 -0.00001 -0.00001 -0.00012 -0.00019 0.00002 -0.00003 -0.00037 0.00029 -0.00029 -0.00000 -0.00009 -0.00004 0.00013 -0.00024 -0.00007 0.00013 -0.00006 0.00012 -0.00001 -0.00011 -0.00005 -0.00008 0.00013 -0.00009 0.00014 -0.00004 0.00017 0.00003 -0.00019 -0.00009 0.00003 0.00005 -0.00005 0.00005 -0.00000 -0.00001 -0.00018 0.00019 0.00022 0.00001 -0.00023 0.00008 0.00008 -0.00015 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 2.58889 2.61980 2.69157 2.05039 2.62520 2.74326 2.63366 2.66799 2.73875 2.63143 2.04958 2.65587 2.05017 2.62792 2.04989 2.67382 2.05230 2.66557 2.67237 2.05388 2.67504 2.63937 2.05315 2.05131 2.21632 2.03211 2.14764 2.10344 2.17475 2.08506 2.02337 2.22841 2.17616 2.01835 2.08867 2.09269 2.08331 2.10718 2.10766 2.08714 2.08838 2.10448 2.08905 2.08965 2.10331 2.09797 2.08191 2.06955 2.08075 2.13289 2.14152 2.07104 2.07062 2.07396 2.08456 2.12466 2.10678 2.08350 2.09290 2.04155 2.12975 2.11189 0.00000 -3.14159 -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 -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| 0.000082 0.000017 0.000546 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.926400e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 3 15 4 12 5 6 10 7 16 8 17 9 18 10 19 11 12 20 13 14 21 22 1.3699 1.3863 1.4244 1.085 1.3892 1.4516 1.3937 1.4119 1.4493 1.3925 1.0846 1.4054 1.0849 1.3907 1.0848 1.4149 1.086 1.4106 1.4142 1.0869 1.4156 1.3968 1.0865 1.0855 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 1 3 2 2 4 3 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 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 11 11 12 12 12 13 13 13 14 14 14 14 3 15 15 4 12 12 5 6 10 10 7 16 16 8 17 17 9 18 18 10 19 19 9 11 11 12 20 20 11 13 13 14 21 21 13 22 22 127.0065 116.4145 123.0672 120.5183 124.6093 119.4676 115.923 127.6921 124.6885 115.6359 119.6756 119.8955 119.3655 120.739 120.7631 119.5888 119.6481 120.5831 119.686 119.7309 120.5012 120.2033 119.2955 118.5814 119.2161 122.2025 122.7032 118.6592 118.6377 118.8297 119.4468 121.7234 120.6969 119.3754 119.9277 116.9676 122.0212 121.0111 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 14 2 2 1 1 15 15 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 5 5 9 9 10 10 20 20 3 3 11 11 12 12 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 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 11 11 12 12 12 12 13 13 13 13 14 14 14 3 15 13 22 4 12 4 12 5 5 11 13 11 13 6 10 7 16 7 16 9 11 9 11 8 17 8 17 9 18 9 18 10 19 10 19 5 11 5 11 12 20 12 20 3 13 3 13 14 21 14 21 1 22 1 0.0009 -180.0011 -0.0008 179.9997 179.9996 -0.0006 0.0017 180.0015 -179.9997 0.0005 179.9999 0.0002 -0.0003 180.0 180.0005 -0.0003 180.0011 0.0001 0.0019 180.0009 179.9992 -0.0002 -0.0016 179.999 -0.001 179.9992 -180.0 0.0002 -0.0002 180.0002 179.9996 0.0 0.0005 -179.9996 180.0001 -0.0001 0.0004 179.9998 -179.9995 -0.0001 0.0005 179.9993 -179.9989 0.0 -0.0002 179.9995 -179.9991 0.0007 0.0 179.9999 -179.9998 0.0001 0.0003 179.9998 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 250 A 250 A 250 448 250 46 45 735.7008556497 22 22 22 1.00e+00 60 F 0.000000 1.369939 0.000000 2.375260 1.424413 0.000000 3.686008 2.491281 1.389161 0.000000 4.872485 3.805363 2.497901 1.393665 0.000000 6.152369 4.973818 3.793376 2.485013 1.411858 0.000000 7.299273 6.210642 4.925210 3.733885 2.427382 1.392496 0.000000 7.420010 6.521665 5.125759 4.205948 2.815107 2.432351 1.405437 0.000000 6.434508 5.716612 4.292270 3.700442 2.462629 2.825235 2.428585 1.390661 0.000000 5.049325 4.301788 2.877534 2.406336 1.449278 2.473829 2.823907 2.435863 1.414939 0.000000 4.162092 3.765471 2.467179 2.740881 2.466957 3.753435 4.234169 3.737921 2.473681 1.410590 0.000000 2.748208 2.484073 1.451648 2.408359 2.883019 4.294724 5.120517 4.914784 3.778395 2.478945 1.414166 0.000000 2.372588 2.848320 2.476256 3.708153 4.298615 5.710353 6.505158 6.186376 4.945239 3.774609 2.471680 1.415633 0.000000 1.386318 2.466749 2.843044 4.228939 5.147601 6.532382 7.501333 7.358942 6.196543 4.923093 3.745538 2.444158 1.396794 0.000000 2.162409 1.085012 2.185374 2.772271 4.165721 5.116524 6.451629 6.973693 6.344162 4.951893 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8.015402 7.191426 4.943222 2.466680 0.000000 2.167053 3.438321 3.928269 5.314464 6.210508 7.603278 8.538454 8.323732 7.106963 5.894224 4.633770 3.433366 2.166047 1.085525 4.327983 8.053332 9.585237 9.245641 7.214987 4.790789 2.498134 0.000000 C14H8(1+,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 0 168.14979999999997 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:3.6614,-.763,0;2.5175,-1.5168,0;1.2864,-.8002,0;.0294,-1.3914,0;-1.2111,-.7561,0;-2.4554,-1.4231,0;-3.6375,-.687,0;-3.6093,.7181,0;-2.3981,1.4015,0;-1.1735,.6927,0;.075,1.3491,0;1.3051,.6513,0;2.5466,1.3314,0;3.749,.6206,0;2.5235,-2.6018,0;-2.4776,-2.5075,0;-4.5909,-1.2047,0;-4.5407,1.2742,0;-2.3835,2.4874,0;.0926,2.4358,0;2.5592,2.4178,0;4.7039,1.1368,0; 2.2337215 0.4579510 0.3800370 1 -537.912604929 1.7721 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=993063631. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.70D-14 1.45D-09 XBig12= 1.88D+03 2.84D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.70D-14 1.45D-09 XBig12= 2.13D+02 2.65D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 1.02D+01 7.53D-01. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 1.18D-01 8.12D-02. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 7.02D-04 2.97D-03. 66 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 3.41D-06 1.61D-04. 58 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 1.17D-08 1.04D-05. 23 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 3.73D-11 4.84D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.45D-09 XBig12= 1.41D-13 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 480 with 69 vectors. Isotropic polarizability for W= 0.000000 165.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.793 1.959 144.298 0.000 -0.000 43.918 585.266 3.138 285.974 0.000 -0.000 70.514 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 -0.37413 0.02413 -0.04539 0.36832 -0.00408 0.03369 0.00035 0.00076 0.02102 0.02086 0.02531 0.02599 -0.01883 -0.00877 -0.01437 -0.00241 -0.00065 -0.00080 -0.00032 -0.00369 -0.00322 -0.01157 -420.58813 27.13040 -51.02816 414.06604 -4.59026 37.87914 0.39146 0.85836 23.63476 23.44586 28.45617 29.21662 -21.16628 -9.85452 -64.25415 -10.77535 -2.92623 -3.55823 -1.44916 -16.49608 -14.37749 -51.71853 -150.07630 9.68080 -18.20812 147.74906 -1.63792 13.51622 0.13968 0.30628 8.43347 8.36607 10.15387 10.42522 -7.55265 -3.51634 -22.92748 -3.84491 -1.04415 -1.26967 -0.51710 -5.88621 -5.13025 -18.45446 -140.29310 9.04973 -17.02116 138.11756 -1.53115 12.63512 0.13058 0.28632 7.88371 7.82070 9.49196 9.74562 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2.0324 2.3809 3.4152 3.6764 4.7032 4.5987 5.9326 5.0882 1.0908 1.0899 1.0902 1.0899 1.0927 1.0929 1.0937 1.0980 0.0258 0.0330 0.1485 0.1532 0.2208 0.2526 0.4361 0.6548 0.3513 0.4174 0.5497 1.1795 0.7394 1.5425 1.7143 1.7404 0.8532 1.2891 2.1363 0.4300 0.4979 1.7866 0.7052 3.0633 0.6450 3.2988 0.7822 0.8026 0.8170 0.8603 1.4632 1.5223 1.3878 1.1757 0.9488 1.2213 1.6743 3.2540 1.9492 1.9548 3.7698 3.8777 10.7926 5.4692 2.5123 3.0272 4.4526 5.0918 6.6672 6.7311 8.7939 7.7510 6.5646 6.5713 6.5902 6.6354 6.6550 6.6634 6.6963 6.7524 1.2965 0.0733 0.3480 0.5232 0.1025 3.3963 0.0831 0.1287 0.3130 17.3504 0.0014 3.1346 0.2908 0.6118 1.5380 1.1300 0.0347 0.4459 0.0962 50.1727 15.4905 13.0703 11.8528 0.0159 4.5048 0.4419 10.4599 0.6704 2.4380 0.0168 1.1322 0.6382 1.1659 1.5952 0.0707 38.3773 40.2300 16.9722 11.3811 3.5868 131.6278 76.6059 12.4511 71.8452 190.4684 18.7554 31.4115 3.1278 13.9690 98.5441 1.6917 39.0331 0.3222 1.2315 0.1122 0.4409 3.6960 3.6854 0.0998 0.3024 0.00 -0.00 0.22 0.00 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6259,1.7336,-.003;1.0404,.4951,-.0015;-.3838,.4675,-.0063;-1.1505,-.6909,-.0057;-2.5404,-.7928,-.0102;-3.2569,-2.0094,-.0093;-4.6493,-1.9948,-.0141;-5.3555,-.7797,-.0199;-4.6759,.4336,-.0209;-3.2613,.4644,-.0161;-2.5357,1.6741,-.017;-1.1222,1.7173,-.0123;-.415,2.9436,-.0133;.9817,2.9612,-.0086;1.6094,-.4287,.0029;-2.7123,-2.9474,-.0048;-5.1948,-2.9326,-.0134;-6.4402,-.7888,-.0236;-5.2278,1.3689,-.0254;-3.0855,2.6117,-.0215;-.9688,3.8782,-.0177;1.5292,3.8985,-.0093; 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:1.6259,1.7336,-.003;1.0404,.4951,-.0015;-.3838,.4675,-.0063;-1.1505,-.6909,-.0057;-2.5404,-.7928,-.0102;-3.2569,-2.0094,-.0093;-4.6493,-1.9948,-.0141;-5.3555,-.7797,-.0199;-4.6759,.4336,-.0209;-3.2613,.4644,-.0161;-2.5357,1.6741,-.017;-1.1222,1.7173,-.0123;-.415,2.9436,-.0133;.9817,2.9612,-.0086;1.6094,-.4287,.0029;-2.7123,-2.9474,-.0048;-5.1948,-2.9326,-.0134;-6.4402,-.7888,-.0236;-5.2278,1.3689,-.0254;-3.0855,2.6117,-.0215;-.9688,3.8782,-.0177;1.5292,3.8985,-.0093; chk=anthracene-H2+.b1.q1.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-H2+.b1.q1.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.b1.q1.m2.chk" Charge = 1 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 46 45 735.7008556497 22 22 22 1.00e+00 60 F 0.000000 1.369939 0.000000 2.375260 1.424413 0.000000 3.686008 2.491281 1.389161 0.000000 4.872485 3.805363 2.497901 1.393665 0.000000 6.152369 4.973818 3.793376 2.485013 1.411858 0.000000 7.299273 6.210642 4.925210 3.733885 2.427382 1.392496 0.000000 7.420010 6.521665 5.125759 4.205948 2.815107 2.432351 1.405437 0.000000 6.434508 5.716612 4.292270 3.700442 2.462629 2.825235 2.428585 1.390661 0.000000 5.049325 4.301788 2.877534 2.406336 1.449278 2.473829 2.823907 2.435863 1.414939 0.000000 4.162092 3.765471 2.467179 2.740881 2.466957 3.753435 4.234169 3.737921 2.473681 1.410590 0.000000 2.748208 2.484073 1.451648 2.408359 2.883019 4.294724 5.120517 4.914784 3.778395 2.478945 1.414166 0.000000 2.372588 2.848320 2.476256 3.708153 4.298615 5.710353 6.505158 6.186376 4.945239 3.774609 2.471680 1.415633 0.000000 1.386318 2.466749 2.843044 4.228939 5.147601 6.532382 7.501333 7.358942 6.196543 4.923093 3.745538 2.444158 1.396794 0.000000 2.162409 1.085012 2.185374 2.772271 4.165721 5.116524 6.451629 6.973693 6.344162 4.951893 4.648021 3.473774 3.933235 3.447516 0.000000 6.382119 5.092453 4.133188 2.744227 2.161371 1.084597 2.158542 3.418371 3.909832 3.455681 4.624849 4.928186 6.323019 6.968232 5.002022 0.000000 8.264145 7.115268 5.891265 4.624067 3.409486 2.146627 1.084916 2.158895 3.405980 3.908756 5.319077 6.181204 7.574717 8.537340 7.250281 2.482589 0.000000 8.451305 7.589956 6.185354 5.290644 3.899808 3.409350 2.159179 1.084767 2.146371 3.416999 4.616322 5.878844 7.087562 8.315448 8.057632 4.307793 2.479342 0.000000 6.863420 6.328807 4.927207 4.568127 3.448980 3.911241 3.413158 2.152429 1.086024 2.164559 2.709302 4.120317 5.063879 6.410411 7.069570 4.995836 4.301676 2.474974 0.000000 4.792562 4.637128 3.449208 3.827751 3.447889 4.624261 4.864705 4.080955 2.696912 2.154443 1.086870 2.157415 2.691095 4.082223 5.593413 5.571566 5.931979 4.776696 2.476656 0.000000 3.366335 3.934789 3.460566 4.572778 4.928367 6.316597 6.930994 6.398360 5.060417 4.112119 2.704330 2.166413 1.086470 2.155390 5.019691 7.044750 8.015402 7.191426 4.943222 2.466680 0.000000 2.167053 3.438321 3.928269 5.314464 6.210508 7.603278 8.538454 8.323732 7.106963 5.894224 4.633770 3.433366 2.166047 1.085525 4.327983 8.053332 9.585237 9.245641 7.214987 4.790789 2.498134 0.000000 C14H8(1+,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 0 168.14979999999997 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:3.6614,-.763,0;2.5175,-1.5168,0;1.2864,-.8002,0;.0294,-1.3914,0;-1.2111,-.7561,0;-2.4554,-1.4231,0;-3.6375,-.687,0;-3.6093,.7181,0;-2.3981,1.4015,0;-1.1735,.6927,0;.075,1.3491,0;1.3051,.6513,0;2.5466,1.3314,0;3.749,.6206,0;2.5235,-2.6018,0;-2.4776,-2.5075,0;-4.5909,-1.2047,0;-4.5407,1.2742,0;-2.3835,2.4874,0;.0926,2.4358,0;2.5592,2.4178,0;4.7039,1.1368,0; 2.2337215 0.4579510 0.3800370 15 -538.056481847 1.7717 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 -0.36442 0.01050 -0.04195 0.34140 0.00196 0.02814 -0.00254 -0.00167 0.01346 0.02327 0.00975 0.02799 -0.02804 -0.01814 -0.01385 -0.00213 -0.00057 -0.00072 -0.00001 -0.00310 -0.00295 -0.01127 -409.67593 11.80069 -47.15764 383.79824 2.20013 31.63724 -2.85032 -1.87503 15.13265 26.15954 10.96272 31.47011 -31.51857 -20.38930 -61.89745 -9.53707 -2.53734 -3.22916 -0.02461 -13.83687 -13.20399 -50.36767 -146.18256 4.21078 -16.82702 136.94876 0.78506 11.28895 -1.01706 -0.66906 5.39971 9.33437 3.91177 11.22932 -11.24661 -7.27541 -22.08655 -3.40306 -0.90539 -1.15224 -0.00878 -4.93734 -4.71151 -17.97244 -136.65318 3.93629 -15.73010 128.02131 0.73388 10.55305 -0.95076 -0.62544 5.04771 8.72588 3.65677 10.49730 -10.51346 -6.80114 -20.64677 -3.18122 -0.84637 -1.07713 -0.00821 -4.61548 -4.40438 -16.80085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.649831 -0.149224 0.035648 -0.756731 0.070872 -0.057426 -0.019253 -0.022636 -0.074705 -0.014289 -0.170075 -0.027382 -0.087035 -0.008729 0.000322 0.002870 0.009249 0.007498 -0.008704 -0.020933 -0.003003 0.014130 0.149088 -0.111460 0.055074 0.884551 0.049777 -0.104674 -0.027419 -0.027306 -0.080860 0.085595 -0.150387 0.077242 -0.060680 -0.125990 -0.001616 0.007542 -0.005622 -0.004397 0.013230 0.024889 0.002150 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0.48460 0.48747 0.49896 0.49904 0.50195 0.50551 0.50999 0.51259 0.51981 0.52508 0.52899 0.52900 0.53798 0.54487 0.55027 0.55708 0.55962 0.56709 0.56901 0.58119 0.58450 0.58622 0.59400 0.60022 0.60912 0.60950 0.62030 0.62157 0.62392 0.62793 0.63756 0.63952 0.64599 0.66084 0.66139 0.66979 0.68266 0.68465 0.69710 0.69741 0.70284 0.70357 0.71451 0.73695 0.74290 0.74720 0.74837 0.76113 0.76272 0.76779 0.78786 0.79995 0.80344 0.80602 0.81244 0.82816 0.83567 0.83675 0.84907 0.85427 0.86277 0.87768 0.87981 0.88086 0.89005 0.90045 0.91419 0.92536 0.93450 0.95814 0.96596 0.96778 0.98974 1.00536 1.00946 1.02867 1.02908 1.03263 1.04362 1.05629 1.05776 1.06277 1.07745 1.09572 1.11908 1.13504 1.14570 1.14864 1.15551 1.16281 1.16721 1.17823 1.18976 1.20117 1.21077 1.21570 1.23307 1.23370 1.23578 1.24297 1.24937 1.25576 1.26578 1.27528 1.27979 1.29099 1.29917 1.30080 1.32153 1.33124 1.33540 1.34236 1.34278 1.34823 1.36083 1.36351 1.37502 1.38532 1.38891 1.40477 1.40669 1.42033 1.42383 1.43476 1.45480 1.46534 1.47707 1.50225 1.50582 1.51965 1.52395 1.52570 1.53285 1.55564 1.55793 1.57745 1.59588 1.60205 1.60925 1.61121 1.62484 1.63056 1.65586 1.67453 1.68752 1.71286 1.73622 1.74158 1.75170 1.78733 1.80639 1.82192 1.82222 1.82679 1.83214 1.83536 1.83852 1.85936 1.86739 1.87301 1.87390 1.88659 1.89332 1.91407 1.92935 1.94332 1.94395 1.96704 1.97530 2.01055 2.01538 2.04566 2.05391 2.05896 2.06989 2.09082 2.11858 2.12502 2.15325 2.16328 2.17223 2.18397 2.18610 2.21158 2.21704 2.22143 2.24978 2.26059 2.30068 2.32058 2.33294 2.36648 2.38120 2.40508 2.43229 2.43767 2.44121 2.44403 2.44701 2.46986 2.47009 2.47738 2.49268 2.51309 2.52676 2.54322 2.55383 2.56120 2.56469 2.57171 2.58911 2.60717 2.61199 2.61240 2.64366 2.64417 2.64532 2.65857 2.66941 2.67042 2.67682 2.67886 2.69629 2.69888 2.71545 2.72180 2.72271 2.75010 2.75011 2.76383 2.77107 2.77882 2.78236 2.79006 2.80896 2.81642 2.82405 2.82700 2.84536 2.85055 2.85428 2.87439 2.87573 2.88855 2.89490 2.89991 2.92003 2.92108 2.92666 2.93392 2.93608 2.95155 2.95522 2.96108 2.97866 2.98970 2.99411 3.01153 3.02605 3.04089 3.05209 3.05424 3.07394 3.09027 3.12191 3.12628 3.12738 3.14929 3.15974 3.16573 3.17657 3.19189 3.19636 3.21227 3.21663 3.22627 3.23759 3.25744 3.26100 3.27454 3.28050 3.28280 3.30128 3.32042 3.33265 3.37022 3.37128 3.39722 3.39927 3.42202 3.43468 3.44651 3.47386 3.49882 3.50626 3.53444 3.54300 3.56392 3.57030 3.57466 3.59038 3.61161 3.62702 3.63235 3.64690 3.65375 3.66200 3.66306 3.69062 3.69599 3.71335 3.71839 3.72325 3.73659 3.74505 3.76790 3.78712 3.79679 3.80601 3.82220 3.84575 3.87459 3.88090 3.89387 3.96045 3.99566 3.99869 4.02087 4.04027 4.08506 4.10576 4.12259 4.12506 4.14412 4.16028 4.16373 4.17461 4.18711 4.18979 4.19724 4.23055 4.23776 4.25065 4.27797 4.28782 4.30809 4.30925 4.34678 4.35557 4.37500 4.39104 4.39382 4.41457 4.42182 4.42263 4.44848 4.46340 4.49162 4.52362 4.52434 4.55977 4.57281 4.59799 4.61763 4.62613 4.65717 4.65740 4.68420 4.71957 4.72117 4.73450 4.76710 4.82679 4.83427 4.84187 4.87643 4.95399 4.97381 5.05676 5.05915 5.13565 5.15881 5.32129 5.48384 5.52051 5.54445 5.59401 5.63046 5.66945 5.69325 5.76537 5.82263 5.85004 6.18045 6.22218 6.23718 6.25368 6.57032 6.90401 6.93057 6.94628 6.98381 6.99553 7.01573 7.03135 7.04520 7.06396 7.07504 7.07679 7.08337 7.11216 7.13002 7.14136 7.16522 7.17962 7.18467 7.18607 7.20481 7.24313 7.26041 7.27593 7.29370 7.29977 7.32517 7.33588 7.34358 7.35248 7.36305 7.37206 7.40851 7.44322 7.46834 7.47065 7.48951 7.49569 7.50369 7.59151 7.61380 7.65802 7.67239 7.68537 7.69698 7.69997 7.73486 7.74711 7.75591 7.81453 7.83169 7.87327 7.89435 7.91136 7.93571 7.98055 8.00429 8.01561 8.04984 8.08503 8.10494 8.17653 8.19629 8.23877 8.24462 8.24778 8.25352 8.25791 8.26147 8.26360 8.27573 8.28933 8.29359 8.31581 8.33144 8.37428 8.39749 8.42891 8.47788 8.52359 8.55696 8.58319 8.58953 8.69251 9.04987 9.17067 9.25781 9.29519 9.36410 9.46686 9.49108 9.52065 9.53817 9.60306 9.67005 24.42250 24.80408 24.95185 25.01111 25.07183 25.30104 25.42458 25.45443 25.50083 25.60802 25.62495 25.65307 25.82627 25.87124 2-A. 0.8623 -0.5064 -0.0 0.0 -0.0 1.0 0.5064 0.8623 0.0 -1.0704 0.5007 0.5697 -143.641 67.195 76.446 -51.255 23.977 27.278 -47.914 22.414 25.5 1 C 13 0.8432 0.5376 -0.0 -0.5376 0.8432 0.0 0.0 -0.0 1.0 -0.1751 -0.0856 0.2607 -23.496 -11.485 34.981 -8.384 -4.098 12.482 -7.838 -3.831 11.668 2 C 13 -0.0 0.0 1.0 0.7397 -0.6729 0.0 0.6729 0.7397 0.0 -0.0907 -0.0575 0.1482 -12.174 -7.716 19.89 -4.344 -2.753 7.097 -4.061 -2.574 6.635 3 C 13 1.0 -0.0094 -0.0 0.0 -0.0 1.0 0.0094 1.0 0.0 -0.7569 -0.1278 0.8847 -101.565 -17.152 118.718 -36.241 -6.12 42.361 -33.879 -5.721 39.6 4 C 13 0.0 0.0 1.0 0.6445 0.7646 -0.0 0.7646 -0.6445 -0.0 -0.1206 -0.002 0.1227 -16.19 -0.27 16.46 -5.777 -0.096 5.873 -5.4 -0.09 5.49 5 C 13 0.0135 0.9999 -0.0 0.9999 -0.0135 0.0 -0.0 0.0 1.0 -0.1047 -0.0574 0.1621 -14.047 -7.705 21.752 -5.012 -2.749 7.762 -4.686 -2.57 7.256 6 C 13 0.3219 0.9468 -0.0 0.9468 -0.3219 0.0 -0.0 0.0 1.0 -0.0285 -0.0182 0.0467 -3.823 -2.44 6.263 -1.364 -0.871 2.235 -1.275 -0.814 2.089 7 C 13 -0.013 0.9999 -0.0 0.9999 0.013 0.0 -0.0 0.0 1.0 -0.0273 -0.0226 0.0499 -3.664 -3.037 6.702 -1.308 -1.084 2.391 -1.222 -1.013 2.235 8 C 13 0.595 0.8037 0.0 0.8037 -0.595 0.0 -0.0 0.0 1.0 -0.0883 -0.0672 0.1556 -11.852 -9.023 20.875 -4.229 -3.22 7.449 -3.953 -3.01 6.963 9 C 13 -0.0 0.0 1.0 0.9977 0.0671 0.0 -0.0671 0.9977 -0.0 -0.0713 -0.0147 0.086 -9.568 -1.978 11.547 -3.414 -0.706 4.12 -3.192 -0.66 3.852 10 C 13 0.9957 -0.0924 0.0 0.0924 0.9957 -0.0 -0.0 0.0 1.0 -0.1702 -0.1502 0.3205 -22.845 -20.158 43.003 -8.152 -7.193 15.344 -7.62 -6.724 14.344 11 C 13 -0.0 -0.0 1.0 0.9894 -0.1452 0.0 0.1452 0.9894 0.0 -0.0499 -0.0297 0.0795 -6.691 -3.983 10.674 -2.387 -1.421 3.809 -2.232 -1.329 3.56 12 C 13 0.7813 -0.6241 0.0 0.6241 0.7813 0.0 -0.0 -0.0 1.0 -0.1335 -0.0142 0.1477 -17.912 -1.91 19.822 -6.392 -0.681 7.073 -5.975 -0.637 6.612 13 C 13 -0.2082 0.9781 0.0 0.9781 0.2082 -0.0 0.0 -0.0 1.0 -0.1316 -0.0032 0.1347 -17.654 -0.424 18.078 -6.299 -0.151 6.451 -5.889 -0.142 6.03 14 C 13 0.6923 0.7216 0.0 0.0 -0.0 1.0 0.7216 -0.6923 -0.0 -0.024 0.0013 0.0227 -12.797 0.691 12.107 -4.566 0.246 4.32 -4.269 0.23 4.038 15 H 1 0.0 0.0 1.0 0.8483 -0.5295 -0.0 0.5295 0.8483 -0.0 -0.0104 -1.0E-4 0.0105 -5.555 -0.06 5.616 -1.982 -0.021 2.004 -1.853 -0.02 1.873 16 H 1 -0.1185 0.993 -0.0 -0.0 0.0 1.0 0.993 0.1185 0.0 -0.0058 -0.0036 0.0095 -3.114 -1.935 5.05 -1.111 -0.691 1.802 -1.039 -0.646 1.684 17 H 1 0.2827 0.9592 -0.0 -0.0 0.0 1.0 0.9592 -0.2827 0.0 -0.0055 -0.0031 0.0086 -2.95 -1.655 4.604 -1.053 -0.59 1.643 -0.984 -0.552 1.536 18 H 1 1.0 0.0065 0.0 -0.0 0.0 1.0 -0.0065 1.0 -0.0 -0.0087 -0.0045 0.0132 -4.644 -2.415 7.059 -1.657 -0.862 2.519 -1.549 -0.805 2.355 19 H 1 0.9986 -0.0526 0.0 -0.0 0.0 1.0 0.0526 0.9986 -0.0 -0.0211 -0.004 0.025 -11.237 -2.111 13.347 -4.01 -0.753 4.763 -3.748 -0.704 4.452 20 H 1 0.9025 -0.4307 -0.0 0.0 0.0 1.0 0.4307 0.9025 -0.0 -0.0045 9.0E-4 0.0037 -2.413 0.455 1.958 -0.861 0.162 0.699 -0.805 0.152 0.653 21 H 1 -0.9049 1.3313 -0.0000 1.6097 -28.9197 -57.2348 -81.7263 3.1260 0.0000 -0.0000 27.0405 -1.2745 -25.7660 3.1260 0.0000 -0.0000 -35.9901 9.3361 -0.0000 -2.6365 15.2057 -0.0007 -0.7907 0.6885 -0.0001 0.0006 -2182.0069 -584.2263 -90.7838 94.6952 0.0018 4.0910 0.0002 0.0000 -0.0000 -483.2387 -555.7327 -142.0146 -0.0006 -0.0005 1.6010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BELVIS22 ZGHIDA 2020-01-24T00:00:00.000 0 anthracene-H2+.b1.q1.m2 1 2 Version=EM64L-G16RevB.01 State=2-A HF=-538.0564818 S2=1.771669 S2-1=0. S2A=0.855003 RMSD=8.038e-09 Dipole=-0.5763667,0.2624531,-0.0027048 Quadrupole=12.3536688,6.8023771,-19.156046,10.4159612,0.0788205,-0.0362228 PG=C01 [X(C14H8)] 0 1.6258957505 1.7336392535 -0.0029747136 0 1.040364196 0.4951386583 -0.0015388848 0 -0.3837732075 0.4675120632 -0.0063191806 0 -1.1504684025 -0.6909117752 -0.005730219 0 -2.5403940893 -0.7928374636 -0.0101948321 0 -3.2568547682 -2.0094009399 -0.0092628321 0 -4.6492659906 -1.9948464313 -0.0140821216 0 -5.3554543899 -0.7797261639 -0.0198711953 0 -4.6758838652 0.4335835893 -0.0208945917 0 -3.2612889962 0.4644145029 -0.0161312554 0 -2.5357464354 1.6741056863 -0.0169921331 0 -1.1222473336 1.7172731281 -0.012289376 0 -0.4149756656 2.9435613426 -0.0132678908 0 0.9816991914 2.9611800286 -0.0085560241 0 1.6093607215 -0.4286983544 0.0029291737 0 -2.71227325 -2.9473569813 -0.0047958845 0 -5.1948041296 -2.9326260423 -0.013353806 0 -6.4401775563 -0.7887793169 -0.0235649638 0 -5.2277900415 1.3689062712 -0.0253732361 0 -3.0855132056 2.6116682863 -0.0214715958 0 -0.9688444258 3.8782417161 -0.0177402336 0 1.5291925935 3.8985246823 -0.0092832035