Gaussian 16 GINC-BELVIS20 ZGHIDA anthracene-H2+.b1.q2.m3 EM64L-G16RevB.01 24-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 44 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 2 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;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.q2.m3.gjf-166891/Gau-2819.inp" -scrdir="/temporal/zghida/anthracene-H2+.b1.q2.m3.gjf-166891/" chk=anthracene-H2+.b1.q2.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+.b1.q2.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 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) 0.01728 0.01741 0.01761 0.01785 0.01809 0.01895 0.01931 0.01973 0.01998 0.02027 0.02077 0.02100 0.02101 0.02106 0.02140 0.02222 0.02227 0.02344 0.02354 0.12695 0.15955 0.16000 0.16000 0.16000 0.16009 0.16020 0.16076 0.19124 0.21997 0.22541 0.22848 0.23071 0.24219 0.24526 0.24813 0.25023 0.33537 0.33596 0.33630 0.33633 0.33655 0.33683 0.33690 0.33828 0.34941 0.36092 0.38581 0.38783 0.39132 0.40317 0.41158 0.41701 0.42482 0.45039 0.45635 0.46043 0.49653 0.50434 0.51477 0.53695 -2.36863493e-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 2.63903 2.59235 2.66026 2.05528 2.64759 2.74664 2.62996 2.66059 2.73932 2.67504 2.05277 2.62693 2.05176 2.68158 2.05202 2.65270 2.05455 2.68349 2.67453 2.05671 2.66750 2.68283 2.05569 2.05486 2.21753 2.02693 2.13436 2.12190 2.16724 2.09561 2.02034 2.22895 2.16697 2.01939 2.09682 2.09040 2.09228 2.10051 2.10076 2.08400 2.09842 2.10600 2.09630 2.08088 2.10167 2.08510 2.09641 2.07070 2.08251 2.12997 2.13823 2.07104 2.07392 2.07696 2.08752 2.11870 2.10132 2.09527 2.08660 2.03747 2.13588 2.10984 0.00013 3.14143 -0.00008 3.14154 3.14148 -0.00012 0.00019 -3.14141 3.14155 -0.00003 -3.14155 0.00006 0.00004 -3.14154 -3.14152 0.00003 -3.14155 -0.00009 0.00008 3.14155 3.14156 -0.00003 -0.00007 3.14153 -0.00006 3.14155 -3.14153 0.00009 0.00003 -3.14152 -3.14159 0.00004 -0.00001 3.14158 3.14154 -0.00006 0.00003 -3.14156 -3.14156 0.00004 0.00004 3.14148 -3.14156 -0.00011 -0.00004 3.14153 -3.14148 0.00009 -0.00000 3.14156 -3.14157 -0.00001 0.00001 3.14158 -3.14156 0.00002 0.00001 -0.00000 -0.00006 0.00000 -0.00003 0.00006 -0.00004 -0.00001 0.00005 -0.00010 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 -0.00000 -0.00005 -0.00013 0.00001 -0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00006 -0.00002 0.00004 -0.00002 0.00011 -0.00004 0.00003 0.00013 0.00003 0.00004 -0.00002 0.00004 0.00009 0.00004 -0.00002 0.00003 -0.00002 -0.00006 0.00004 0.00001 0.00012 0.00003 0.00003 -0.00013 0.00015 -0.00020 0.00005 0.00009 -0.00007 -0.00002 0.00002 0.00007 0.00002 -0.00009 0.00009 0.00004 -0.00012 -0.00002 -0.00007 0.00009 -0.00002 0.00009 -0.00007 0.00003 -0.00014 0.00010 0.00001 -0.00008 0.00007 0.00009 -0.00006 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00006 -0.00006 0.00003 0.00008 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00012 -0.00001 -0.00005 0.00007 -0.00005 -0.00003 0.00004 -0.00022 -0.00003 -0.00003 -0.00005 -0.00012 -0.00006 -0.00011 -0.00002 0.00001 -0.00001 -0.00003 -0.00012 -0.00035 -0.00000 -0.00003 -0.00013 0.00016 -0.00001 -0.00015 -0.00001 -0.00012 0.00014 -0.00024 -0.00010 0.00015 -0.00005 0.00007 -0.00014 0.00007 -0.00000 0.00004 -0.00004 -0.00005 0.00006 -0.00001 0.00011 0.00010 -0.00021 -0.00008 0.00007 0.00001 -0.00018 0.00011 0.00007 0.00007 -0.00009 0.00002 0.00019 -0.00007 -0.00012 -0.00001 0.00010 -0.00009 -0.00027 0.00027 0.00013 0.00011 0.00023 0.00024 -0.00030 -0.00029 0.00005 0.00004 -0.00008 -0.00011 -0.00007 -0.00010 -0.00006 -0.00003 -0.00010 0.00008 -0.00014 0.00004 0.00006 0.00004 0.00010 0.00008 0.00011 0.00008 -0.00007 -0.00010 -0.00003 -0.00009 -0.00000 -0.00005 -0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00003 -0.00002 -0.00008 0.00014 -0.00010 0.00012 0.00009 0.00013 -0.00013 -0.00009 -0.00003 0.00004 -0.00006 0.00001 0.00003 0.00004 -0.00005 -0.00003 0.00002 0.00003 -0.00014 0.00004 -0.00007 0.00018 -0.00009 -0.00001 0.00017 -0.00019 0.00001 -0.00005 -0.00001 -0.00003 -0.00002 -0.00013 0.00001 -0.00002 -0.00007 0.00001 -0.00012 -0.00023 0.00002 0.00000 -0.00026 0.00031 -0.00021 -0.00010 0.00007 -0.00019 0.00012 -0.00022 -0.00003 0.00017 -0.00013 0.00016 -0.00010 -0.00006 -0.00002 -0.00003 0.00005 -0.00007 0.00015 -0.00008 0.00014 -0.00003 -0.00011 -0.00007 -0.00001 0.00009 -0.00010 0.00005 0.00005 0.00004 -0.00009 0.00005 0.00020 -0.00002 -0.00018 0.00003 0.00018 -0.00021 -0.00026 0.00027 0.00013 0.00011 0.00023 0.00024 -0.00030 -0.00029 0.00005 0.00004 -0.00008 -0.00011 -0.00007 -0.00010 -0.00008 -0.00003 -0.00009 0.00009 -0.00014 0.00004 0.00006 0.00004 0.00010 0.00009 0.00011 0.00007 -0.00008 -0.00011 -0.00003 -0.00009 -0.00000 -0.00006 -0.00000 0.00000 0.00005 0.00006 -0.00003 -0.00001 -0.00004 -0.00002 -0.00008 0.00014 -0.00009 0.00013 0.00009 0.00012 -0.00013 -0.00010 -0.00003 0.00004 -0.00006 0.00001 0.00002 0.00004 -0.00005 -0.00003 2.63905 2.59237 2.66012 2.05532 2.64752 2.74682 2.62987 2.66058 2.73949 2.67485 2.05278 2.62688 2.05175 2.68155 2.05201 2.65258 2.05456 2.68347 2.67446 2.05672 2.66738 2.68260 2.05571 2.05486 2.21727 2.02724 2.13414 2.12180 2.16732 2.09541 2.02046 2.22874 2.16694 2.01955 2.09669 2.09056 2.09218 2.10045 2.10074 2.08397 2.09848 2.10594 2.09645 2.08080 2.10181 2.08507 2.09630 2.07063 2.08249 2.13006 2.13813 2.07109 2.07397 2.07700 2.08743 2.11875 2.10152 2.09525 2.08641 2.03749 2.13606 2.10963 -0.00013 -3.14149 0.00006 -3.14154 -3.14148 0.00012 -0.00011 3.14148 -3.14158 0.00001 3.14156 -0.00005 -0.00003 3.14155 3.14159 0.00000 3.14154 0.00001 -0.00006 3.14159 -3.14156 0.00001 0.00004 -3.14157 0.00004 -3.14156 3.14158 -0.00002 -0.00001 3.14157 3.14159 -0.00002 -0.00001 3.14158 -3.14159 0.00000 -0.00000 -3.14158 3.14159 0.00001 -0.00004 -3.14156 3.14154 0.00002 0.00005 -3.14153 3.14157 -0.00001 -0.00003 -3.14158 3.14155 -0.00000 0.00003 -3.14156 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000024 0.000610 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.182877e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 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 1.3965 1.3718 1.4077 1.0876 1.401 1.4535 1.3917 1.4079 1.4496 1.4156 1.0863 1.3901 1.0857 1.419 1.0859 1.4038 1.0872 1.42 1.4153 1.0884 1.4116 1.4197 1.0878 1.0874 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 22 127.0551 116.1345 122.2896 121.5759 124.1739 120.0694 115.7567 127.7095 124.1584 115.7023 120.1392 119.7712 119.8787 120.3501 120.3648 119.4044 120.2308 120.6652 120.1089 119.2259 120.4169 119.4676 120.1154 118.6426 119.3189 122.0385 122.5114 118.6619 118.8267 119.0011 119.6061 121.3928 120.3966 120.0502 119.5532 116.7383 122.3767 120.885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0076 -180.0096 -0.0044 -180.0032 -180.0064 -0.0068 0.0107 180.0103 -180.0024 -0.002 180.0024 0.0035 0.002 180.0031 180.0041 0.0018 180.0025 -0.0049 0.0048 179.9974 -180.0017 -0.0017 -0.0038 -180.0039 -0.0037 -180.0022 180.0038 0.0052 0.0015 180.0039 180.0 0.0025 -0.0005 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1.51190 1.52149 1.53003 1.54135 1.55713 1.56506 1.58483 1.60220 1.61323 1.61404 1.62394 1.66944 1.67034 1.71905 1.72189 1.74920 1.75881 1.76149 1.77739 1.85187 1.86323 1.90162 1.90896 1.92050 1.93629 1.95018 1.96136 1.98156 1.98577 2.02044 2.06246 2.08110 2.09359 2.09693 2.12073 2.12266 2.13485 2.14082 2.18228 2.18979 2.21561 2.21873 2.23975 2.24615 2.25430 2.25755 2.29622 2.30844 2.31477 2.32342 2.33825 2.37535 2.40079 2.41767 2.41780 2.47714 2.50196 2.51945 2.55355 2.62177 2.68885 2.72182 2.73730 2.77985 2.83253 2.85516 2.92899 2.93538 2.97409 2.99216 3.04492 3.11529 3.14362 3.22219 3.40418 3.51051 3.72964 3.76154 3.77734 3.79302 3.81277 3.81544 3.84363 3.93700 4.04193 4.07711 4.14949 4.17744 4.40330 4.57885 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5146 0.8575 -1.0E-4 1.0E-4 0.0 1.0 0.8575 -0.5146 -1.0E-4 -0.5671 -0.3993 0.9664 -76.103 -53.583 129.685 -27.155 -19.12 46.275 -25.385 -17.873 43.258 1 C 13 1.0E-4 0.0 1.0 -0.2348 0.9721 0.0 0.9721 0.2348 -1.0E-4 -0.0788 -0.0321 0.1109 -10.578 -4.303 14.881 -3.775 -1.535 5.31 -3.529 -1.435 4.964 2 C 13 -0.0 -0.0 1.0 -0.2757 0.9612 0.0 0.9612 0.2757 0.0 -0.0866 -0.0034 0.09 -11.626 -0.453 12.079 -4.148 -0.162 4.31 -3.878 -0.151 4.029 3 C 13 0.9997 -0.0234 -0.0 0.0 -0.0 1.0 0.0234 0.9997 0.0 -0.5523 -0.4344 0.9867 -74.108 -58.296 132.404 -26.444 -20.802 47.245 -24.72 -19.446 44.165 4 C 13 0.0 -0.0 1.0 0.6514 0.7587 -0.0 0.7587 -0.6514 -0.0 -0.0757 -0.0236 0.0993 -10.154 -3.168 13.322 -3.623 -1.13 4.754 -3.387 -1.057 4.444 5 C 13 0.0 0.0 1.0 -0.078 0.997 -0.0 0.997 0.078 -0.0 -0.0465 -0.0023 0.0488 -6.242 -0.302 6.544 -2.227 -0.108 2.335 -2.082 -0.101 2.183 6 C 13 -0.0 0.0 1.0 0.1066 0.9943 -0.0 0.9943 -0.1066 0.0 -0.02 0.0052 0.0148 -2.687 0.701 1.986 -0.959 0.25 0.709 -0.896 0.234 0.663 7 C 13 -2.0E-4 -5.0E-4 1.0 0.423 0.9061 5.0E-4 0.9061 -0.423 0.0 -0.0031 -0.0022 0.0053 -0.419 -0.295 0.715 -0.15 -0.105 0.255 -0.14 -0.098 0.238 8 C 13 -0.0 0.0 1.0 0.6556 0.7551 -0.0 0.7551 -0.6556 0.0 -0.0581 0.016 0.0421 -7.796 2.147 5.649 -2.782 0.766 2.016 -2.601 0.716 1.884 9 C 13 0.9952 0.0982 1.0E-4 -1.0E-4 0.0 1.0 -0.0982 0.9952 -0.0 -0.0404 -0.0268 0.0672 -5.423 -3.594 9.018 -1.935 -1.283 3.218 -1.809 -1.199 3.008 10 C 13 0.0 -0.0 1.0 0.9961 0.0885 -0.0 -0.0885 0.9961 0.0 -0.021 0.0046 0.0164 -2.819 0.615 2.204 -1.006 0.219 0.786 -0.94 0.205 0.735 11 C 13 0.0 -0.0 1.0 0.9964 -0.0845 -0.0 0.0845 0.9964 0.0 -0.0622 -0.0168 0.0789 -8.34 -2.249 10.589 -2.976 -0.802 3.778 -2.782 -0.75 3.532 12 C 13 2.0E-4 5.0E-4 1.0 0.5358 0.8443 -5.0E-4 0.8443 -0.5358 1.0E-4 -0.0293 -0.0243 0.0536 -3.933 -3.259 7.192 -1.403 -1.163 2.566 -1.312 -1.087 2.399 13 C 13 0.0 -0.0 1.0 0.9882 0.1532 -0.0 -0.1532 0.9882 0.0 -0.1273 0.0119 0.1154 -17.076 1.595 15.481 -6.093 0.569 5.524 -5.696 0.532 5.164 14 C 13 0.0 -1.0E-4 1.0 -0.612 0.7909 1.0E-4 0.7909 0.612 0.0 -0.0211 -0.0011 0.0222 -11.275 -0.568 11.843 -4.023 -0.203 4.226 -3.761 -0.189 3.95 15 H 1 -0.2755 0.9613 5.0E-4 1.0E-4 -5.0E-4 1.0 0.9613 0.2755 -0.0 -0.009 -0.0089 0.0179 -4.802 -4.737 9.539 -1.713 -1.69 3.404 -1.602 -1.58 3.182 16 H 1 0.0 1.0E-4 1.0 0.3197 0.9475 -1.0E-4 0.9475 -0.3197 -0.0 -0.0015 -0.0011 0.0026 -0.791 -0.601 1.392 -0.282 -0.214 0.497 -0.264 -0.2 0.464 17 H 1 0.5564 0.8309 0.0 -0.0 -0.0 1.0 0.8309 -0.5564 0.0 -0.001 -9.0E-4 0.0019 -0.533 -0.461 0.995 -0.19 -0.165 0.355 -0.178 -0.154 0.332 18 H 1 -3.0E-4 -6.0E-4 1.0 0.4356 0.9002 7.0E-4 0.9002 -0.4356 -0.0 -0.0024 -0.0021 0.0044 -1.26 -1.113 2.373 -0.45 -0.397 0.847 -0.42 -0.371 0.792 19 H 1 -0.0 -0.0 1.0 0.9668 0.2556 0.0 -0.2556 0.9668 0.0 -0.0041 -5.0E-4 0.0046 -2.171 -0.277 2.448 -0.774 -0.099 0.873 -0.724 -0.092 0.816 20 H 1 -0.0 -0.0 1.0 0.9991 -0.0424 0.0 0.0424 0.9991 0.0 -0.0081 -0.0042 0.0122 -4.311 -2.219 6.53 -1.538 -0.792 2.33 -1.438 -0.74 2.178 21 H 1 -0.9685 1.2453 -0.0002 1.5776 14.8424 -41.4346 -76.5174 2.8428 -0.0003 0.0001 49.2123 -7.0647 -42.1476 2.8428 -0.0003 0.0001 -37.6922 8.7121 -0.0001 -2.8997 15.1076 -0.0022 -0.5671 0.3218 -0.0018 0.0002 -1465.6480 -485.7159 -75.6334 97.9339 -0.0058 1.0641 0.0017 -0.0002 0.0001 -370.9663 -514.7339 -127.9655 0.0003 -0.0019 0.7586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -537.4768737 2.031714 0. 2.000365 9.921E-9 4.392E-5 23.3409461,7.9941715,-31.3351175,19.5768502,0.1325247,-0.0420951 C01[X(C14H8)] -0.5805432 0.2195287 -0.0026599 0.000048447 -0.000001684 0.000009621 -0.000104045 0.000057044 -0.000026123 0.000037499 -0.000111486 0.000006723 0.000003072 -0.000032291 0.000004270 0.000082865 -0.000019777 0.000005973 -0.000113690 0.000028380 -0.000014930 0.000088406 0.000008617 0.000005274 -0.000000832 -0.000007307 0.000002944 0.000040917 -0.000065056 0.000000290 -0.000077675 0.000063877 0.000001115 0.000008447 0.000023887 -0.000014701 -0.000041401 0.000099713 0.000002777 0.000124908 -0.000084965 -0.000000319 -0.000114106 -0.000006838 -0.000000750 0.000004346 -0.000003442 0.000009288 0.000005644 0.000004049 0.000003799 0.000005983 0.000004663 0.000000120 0.000008650 0.000015214 -0.000002952 0.000007930 0.000007682 0.000001363 0.000001831 -0.000000509 0.000005642 0.000005802 0.000010207 0.000001515 -0.000022998 0.000010023 -0.000000940 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:1.6311,1.7453,-.003;1.0277,.4859,-.0015;-.38,.4728,-.0063;-1.1561,-.6936,-.0057;-2.5443,-.7924,-.0102;-3.2502,-2.0106,-.0092;-4.6657,-2.0027,-.0141;-5.3618,-.7995,-.0198;-4.6676,.4382,-.0209;-3.2641,.4659,-.0161;-2.5347,1.6842,-.017;-1.1199,1.7238,-.0123;-.4186,2.9488,-.0133;1.001,2.9639,-.0085;1.6058,-.4353,.0029;-2.7065,-2.951,-.0048;-5.204,-2.9456,-.0133;-6.4477,-.7983,-.0235;-5.2315,1.3677,-.0254;-3.0859,2.6227,-.0216;-.9651,3.8894,-.0178;1.5493,3.9029,-.0093; Gaussian 16 GINC-BELVIS20 ZGHIDA anthracene-H2+.b1.q2.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:1.6311,1.7453,-.003;1.0277,.4859,-.0015;-.38,.4728,-.0063;-1.1561,-.6936,-.0057;-2.5443,-.7924,-.0102;-3.2502,-2.0106,-.0092;-4.6657,-2.0027,-.0141;-5.3618,-.7995,-.0198;-4.6676,.4382,-.0209;-3.2641,.4659,-.0161;-2.5347,1.6842,-.017;-1.1199,1.7238,-.0123;-.4186,2.9488,-.0133;1.001,2.9639,-.0085;1.6058,-.4353,.0029;-2.7065,-2.951,-.0048;-5.204,-2.9456,-.0133;-6.4477,-.7983,-.0235;-5.2315,1.3677,-.0254;-3.0859,2.6227,-.0216;-.9651,3.8894,-.0178;1.5493,3.9029,-.0093; anthracene-H2+.b1.q2.m3 Redundant internal coordinates found in file. (old form). Charge = 2 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 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 1.3965 1.3718 1.4077 1.0876 1.401 1.4535 1.3917 1.4079 1.4496 1.4156 1.0863 1.3901 1.0857 1.419 1.0859 1.4038 1.0872 1.42 1.4153 1.0884 1.4116 1.4197 1.0878 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 127.0551 116.1345 122.2896 121.5759 124.1739 120.0694 115.7567 127.7095 124.1584 115.7023 120.1392 119.7712 119.8787 120.3501 120.3648 119.4044 120.2308 120.6652 120.1089 119.2259 120.4169 119.4676 120.1154 118.6426 119.3189 122.0385 122.5114 118.6619 118.8267 119.0011 119.6061 121.3928 120.3966 120.0502 119.5532 116.7383 122.3767 120.885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0076 179.9904 -0.0044 179.9968 179.9936 -0.0068 0.0107 -179.9897 179.9976 -0.002 -179.9976 0.0035 0.002 -179.9969 -179.9959 0.0018 -179.9975 -0.0049 0.0048 179.9974 179.9983 -0.0017 -0.0038 179.9961 -0.0037 179.9978 -179.9962 0.0052 0.0015 -179.9961 -180.0 0.0025 -0.0005 179.9991 179.9971 -0.0033 0.0016 -179.9983 -179.998 0.0021 0.0021 179.9936 -179.998 -0.0064 -0.0022 179.9967 -179.9938 0.0051 0.0 179.9981 -179.9989 -0.0007 0.0003 179.9992 -179.9979 0.001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01074 0.01145 0.01221 0.01288 0.01321 0.01434 0.01532 0.01597 0.01921 0.02079 0.02165 0.02506 0.02534 0.02638 0.02676 0.02918 0.03059 0.03149 0.03459 0.10823 0.11050 0.11460 0.11568 0.12092 0.12462 0.12583 0.12793 0.15177 0.17076 0.17307 0.17910 0.18492 0.18942 0.19078 0.19679 0.20159 0.24209 0.25457 0.30594 0.31032 0.35054 0.35619 0.35759 0.35965 0.36079 0.36130 0.36199 0.36391 0.36526 0.36578 0.36694 0.37482 0.38139 0.42064 0.43514 0.43983 0.45421 0.46771 0.48272 0.49190 Angle between quadratic step and forces= 33.19 degrees. 1 2 0.00013578 0.00000003 0.00000002 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 2.63903 2.59235 2.66026 2.05528 2.64759 2.74664 2.62996 2.66059 2.73932 2.67504 2.05277 2.62693 2.05176 2.68158 2.05202 2.65270 2.05455 2.68349 2.67453 2.05671 2.66750 2.68283 2.05569 2.05486 2.21753 2.02693 2.13436 2.12190 2.16724 2.09561 2.02034 2.22895 2.16697 2.01939 2.09682 2.09040 2.09228 2.10051 2.10076 2.08400 2.09842 2.10600 2.09630 2.08088 2.10167 2.08510 2.09641 2.07070 2.08251 2.12997 2.13823 2.07104 2.07392 2.07696 2.08752 2.11870 2.10132 2.09527 2.08660 2.03747 2.13588 2.10984 0.00013 3.14143 -0.00008 3.14154 3.14148 -0.00012 0.00019 -3.14141 3.14155 -0.00003 -3.14155 0.00006 0.00004 -3.14154 -3.14152 0.00003 -3.14155 -0.00009 0.00008 3.14155 3.14156 -0.00003 -0.00007 3.14153 -0.00006 3.14155 -3.14153 0.00009 0.00003 -3.14152 -3.14159 0.00004 -0.00001 3.14158 3.14154 -0.00006 0.00003 -3.14156 -3.14156 0.00004 0.00004 3.14148 -3.14156 -0.00011 -0.00004 3.14153 -3.14148 0.00009 -0.00000 3.14156 -3.14157 -0.00001 0.00001 3.14158 -3.14156 0.00002 0.00001 -0.00000 -0.00006 0.00000 -0.00003 0.00006 -0.00004 -0.00001 0.00005 -0.00010 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 -0.00000 -0.00005 -0.00013 0.00001 -0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00020 0.00003 -0.00002 0.00023 -0.00014 0.00003 0.00017 -0.00027 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00017 0.00001 0.00004 -0.00012 -0.00000 -0.00010 -0.00035 0.00003 -0.00001 -0.00025 0.00032 -0.00022 -0.00010 0.00009 -0.00020 0.00012 -0.00024 -0.00006 0.00019 -0.00013 0.00018 -0.00018 0.00000 -0.00004 0.00000 0.00004 -0.00007 0.00018 -0.00011 0.00016 -0.00001 -0.00016 -0.00010 0.00001 0.00009 -0.00014 0.00007 0.00008 0.00007 -0.00013 0.00006 0.00028 -0.00008 -0.00020 -0.00001 0.00022 -0.00021 -0.00013 0.00017 0.00008 0.00006 0.00011 0.00012 -0.00019 -0.00018 0.00004 0.00003 -0.00004 -0.00006 -0.00004 -0.00005 -0.00007 -0.00003 -0.00004 0.00009 -0.00008 0.00005 0.00003 0.00003 0.00007 0.00007 0.00006 0.00004 -0.00007 -0.00009 -0.00003 -0.00007 -0.00000 -0.00004 0.00001 0.00002 0.00005 0.00006 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00011 -0.00004 0.00011 0.00004 0.00006 -0.00011 -0.00009 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00008 0.00001 -0.00020 0.00003 -0.00002 0.00023 -0.00014 0.00003 0.00017 -0.00027 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00017 0.00001 0.00004 -0.00012 -0.00000 -0.00010 -0.00035 0.00003 -0.00001 -0.00025 0.00032 -0.00022 -0.00010 0.00009 -0.00020 0.00012 -0.00024 -0.00006 0.00019 -0.00013 0.00018 -0.00018 0.00000 -0.00004 0.00000 0.00004 -0.00007 0.00018 -0.00011 0.00016 -0.00001 -0.00016 -0.00010 0.00001 0.00009 -0.00014 0.00007 0.00008 0.00007 -0.00013 0.00006 0.00028 -0.00008 -0.00020 -0.00001 0.00022 -0.00021 -0.00013 0.00017 0.00008 0.00006 0.00011 0.00012 -0.00019 -0.00018 0.00004 0.00003 -0.00004 -0.00006 -0.00004 -0.00005 -0.00007 -0.00003 -0.00004 0.00009 -0.00008 0.00005 0.00003 0.00003 0.00007 0.00007 0.00006 0.00004 -0.00007 -0.00009 -0.00003 -0.00007 -0.00000 -0.00004 0.00001 0.00002 0.00005 0.00006 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00011 -0.00004 0.00011 0.00004 0.00006 -0.00011 -0.00009 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00002 2.63911 2.59235 2.66006 2.05531 2.64757 2.74686 2.62983 2.66062 2.73949 2.67477 2.05278 2.62689 2.05174 2.68155 2.05200 2.65254 2.05456 2.68353 2.67441 2.05671 2.66740 2.68249 2.05572 2.05485 2.21728 2.02725 2.13414 2.12180 2.16733 2.09540 2.02045 2.22871 2.16692 2.01958 2.09669 2.09058 2.09210 2.10051 2.10072 2.08400 2.09846 2.10594 2.09647 2.08078 2.10183 2.08510 2.09625 2.07061 2.08251 2.13007 2.13809 2.07111 2.07399 2.07703 2.08739 2.11877 2.10160 2.09519 2.08640 2.03745 2.13610 2.10963 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| 0.000129 0.000024 0.000697 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.364794e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 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 1.3965 1.3718 1.4077 1.0876 1.401 1.4535 1.3917 1.4079 1.4496 1.4156 1.0863 1.3901 1.0857 1.419 1.0859 1.4038 1.0872 1.42 1.4153 1.0884 1.4116 1.4197 1.0878 1.0874 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 22 127.0551 116.1345 122.2896 121.5759 124.1739 120.0694 115.7567 127.7095 124.1584 115.7023 120.1392 119.7712 119.8787 120.3501 120.3648 119.4044 120.2308 120.6652 120.1089 119.2259 120.4169 119.4676 120.1154 118.6426 119.3189 122.0385 122.5114 118.6619 118.8267 119.0011 119.6061 121.3928 120.3966 120.0502 119.5532 116.7383 122.3767 120.885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0076 -180.0096 -0.0044 -180.0032 179.9936 -0.0068 0.0107 180.0103 179.9976 -0.002 180.0024 0.0035 0.002 180.0031 180.0041 0.0018 -179.9975 -0.0049 0.0048 -180.0026 179.9983 -0.0017 -0.0038 -180.0039 -0.0037 -180.0022 180.0038 0.0052 0.0015 180.0039 180.0 0.0025 -0.0005 179.9991 179.9971 -0.0033 0.0016 180.0017 -179.998 0.0021 0.0021 -180.0064 -179.998 -0.0064 -0.0022 179.9967 180.0062 0.0051 0.0 179.9981 -179.9989 -0.0007 0.0003 179.9992 -179.9979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 734.2496982570 22 22 22 1.00e+00 60 F 0.000000 1.396514 0.000000 2.379899 1.407748 0.000000 3.703683 2.482016 1.401044 0.000000 4.886153 3.793875 2.507009 1.391717 0.000000 6.159072 4.953065 3.795426 2.473762 1.407922 0.000000 7.327928 6.213585 4.949338 3.745819 2.442397 1.415572 0.000000 7.441549 6.517487 5.141681 4.206988 2.817457 2.434280 1.390112 0.000000 6.432927 5.695501 4.287754 3.689373 2.454100 2.829424 2.440943 1.419031 0.000000 5.059694 4.291870 2.884145 2.405839 1.449585 2.476495 2.838757 2.449731 1.403750 0.000000 4.166253 3.758525 2.471898 2.748564 2.476641 3.763467 4.258544 3.763133 2.470214 1.420039 0.000000 2.751140 2.478847 1.453458 2.417698 2.891394 4.299269 5.143919 4.935596 3.773428 2.485957 1.415303 0.000000 2.376944 2.856191 2.476348 3.716379 4.302965 5.710849 6.523516 6.203595 4.935305 3.776522 2.465152 1.411582 0.000000 1.371810 2.478087 2.848249 4.246218 5.165153 6.543528 7.535188 7.392394 6.205806 4.942800 3.760118 2.456845 1.419694 0.000000 2.180801 1.087609 2.183593 2.773991 4.165479 5.105115 6.464451 6.977103 6.333937 4.952617 4.651471 3.477284 3.943459 3.452568 0.000000 6.393038 5.075131 4.139483 2.738539 2.164727 1.086282 2.176650 3.417570 3.915705 3.462096 4.638449 4.936735 6.327954 6.980802 4.992489 0.000000 8.290042 7.114086 5.912467 4.632196 3.422071 2.166075 1.085745 2.151993 3.426104 3.924500 5.344277 6.203528 7.592454 8.568829 7.257812 2.497533 0.000000 8.469758 7.584869 6.199383 5.292575 3.903336 3.419589 2.150819 1.085884 2.167371 3.425345 4.634038 5.894545 7.098618 8.344837 8.061653 4.316317 2.481495 0.000000 6.873042 6.321046 4.933399 4.567070 3.447775 3.916476 3.417631 2.171082 1.087219 2.164271 2.715366 4.126996 5.065981 6.433675 7.071090 5.002741 4.313463 2.484056 0.000000 4.797928 4.635463 3.456011 3.836918 3.457750 4.636189 4.887788 4.109818 2.696990 2.164172 1.088367 2.161721 2.687158 4.101122 5.600323 5.586615 5.957588 4.796292 2.485691 0.000000 3.367144 3.944005 3.466359 4.587009 4.940960 6.327041 6.957865 6.427738 5.061529 4.123832 2.706706 2.171129 1.087822 2.173098 5.031212 7.058613 8.042780 7.213354 4.955908 2.470269 0.000000 2.159123 3.456564 3.935437 5.333593 6.229235 7.616049 8.573388 8.359111 7.117140 5.914559 4.647704 3.445737 2.186961 1.087383 4.338593 8.067720 9.618206 9.276426 7.239231 4.808722 2.514447 0.000000 C14H8(2+,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:3.6706,-.7626,0;2.4992,-1.5229,.0001;1.291,-.8004,0;.0207,-1.3913,0;-1.2155,-.7521,0;-2.4528,-1.4238,0;-3.6568,-.6793,0;-3.6237,.7104,0;-2.3862,1.4048,0;-1.174,.6969,0;.0836,1.3565,.0001;1.3116,.6529,0;2.5486,1.3329,0;3.768,.6058,0;2.5125,-2.6104,-.0001;-2.479,-2.5098,0;-4.6077,-1.2034,0;-4.5498,1.2774,0;-2.383,2.492,0;.1023,2.4447,0;2.5724,2.4204,0;4.7253,1.1214,-.0001; 2.2308360 0.4560464 0.3786413 1 -537.476873685 2.0317 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= 2.67D-14 1.45D-09 XBig12= 3.49D+03 3.79D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.67D-14 1.45D-09 XBig12= 4.69D+02 3.19D+00. 66 vectors produced by pass 2 Test12= 2.67D-14 1.45D-09 XBig12= 1.47D+01 1.26D+00. 66 vectors produced by pass 3 Test12= 2.67D-14 1.45D-09 XBig12= 2.09D-01 6.45D-02. 66 vectors produced by pass 4 Test12= 2.67D-14 1.45D-09 XBig12= 1.40D-03 4.91D-03. 66 vectors produced by pass 5 Test12= 2.67D-14 1.45D-09 XBig12= 6.77D-06 2.97D-04. 57 vectors produced by pass 6 Test12= 2.67D-14 1.45D-09 XBig12= 3.10D-08 2.02D-05. 22 vectors produced by pass 7 Test12= 2.67D-14 1.45D-09 XBig12= 9.42D-11 1.12D-06. 3 vectors produced by pass 8 Test12= 2.67D-14 1.45D-09 XBig12= 3.49D-13 5.20D-08. 1 vectors produced by pass 9 Test12= 2.67D-14 1.45D-09 XBig12= 1.35D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 479 with 69 vectors. Isotropic polarizability for W= 0.000000 168.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.868 0.281 140.443 -0.000 -0.000 43.297 823.849 -11.840 293.786 0.002 -0.001 69.822 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 0.42028 0.03614 0.04856 0.36922 0.00816 0.01671 -0.00116 0.00112 0.00150 0.03329 -0.00324 0.02584 0.04593 0.00921 0.01028 0.00035 0.00046 -0.00004 0.00274 0.00065 0.00467 0.01255 236.23791 20.31501 27.29805 207.53423 4.58936 9.39319 -0.65265 0.63170 0.84327 18.71268 -1.82017 14.52724 25.81729 5.17717 22.97900 0.78421 1.03347 -0.08064 6.12341 1.46043 10.43250 28.04467 84.29556 7.24890 9.74062 74.05337 1.63760 3.35172 -0.23288 0.22541 0.30090 6.67715 -0.64948 5.18368 9.21225 1.84734 8.19948 0.27983 0.36877 -0.02877 2.18499 0.52112 3.72257 10.00703 78.80048 6.77636 9.10565 69.22597 1.53084 3.13323 -0.21770 0.21071 0.28129 6.24188 -0.60714 4.84577 8.61172 1.72692 7.66497 0.26159 0.34473 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-0.0866 -0.0034 0.09 -11.626 -0.453 12.079 -4.148 -0.162 4.31 -3.878 -0.151 4.029 3 C 13 0.9997 -0.0234 -0.0 0.0 -0.0 1.0 0.0234 0.9997 0.0 -0.5523 -0.4344 0.9867 -74.108 -58.296 132.404 -26.444 -20.802 47.245 -24.72 -19.446 44.165 4 C 13 0.0 -0.0 1.0 0.6514 0.7587 -0.0 0.7587 -0.6514 -0.0 -0.0757 -0.0236 0.0993 -10.154 -3.168 13.322 -3.623 -1.13 4.754 -3.387 -1.057 4.444 5 C 13 0.0 0.0 1.0 -0.078 0.997 -0.0 0.997 0.078 -0.0 -0.0465 -0.0023 0.0488 -6.242 -0.302 6.544 -2.227 -0.108 2.335 -2.082 -0.101 2.183 6 C 13 -0.0 0.0 1.0 0.1066 0.9943 -0.0 0.9943 -0.1066 0.0 -0.02 0.0052 0.0148 -2.687 0.701 1.986 -0.959 0.25 0.709 -0.896 0.234 0.663 7 C 13 -2.0E-4 -5.0E-4 1.0 0.423 0.9061 5.0E-4 0.9061 -0.423 0.0 -0.0031 -0.0022 0.0053 -0.419 -0.295 0.715 -0.15 -0.105 0.255 -0.14 -0.098 0.238 8 C 13 -0.0 0.0 1.0 0.6556 0.7551 -0.0 0.7551 -0.6556 0.0 -0.0581 0.016 0.0421 -7.796 2.147 5.649 -2.782 0.766 2.016 -2.6 0.716 1.884 9 C 13 0.9952 0.0982 1.0E-4 -1.0E-4 0.0 1.0 -0.0982 0.9952 -0.0 -0.0404 -0.0268 0.0672 -5.423 -3.594 9.018 -1.935 -1.283 3.218 -1.809 -1.199 3.008 10 C 13 0.0 -0.0 1.0 0.9961 0.0885 -0.0 -0.0885 0.9961 0.0 -0.021 0.0046 0.0164 -2.819 0.615 2.204 -1.006 0.219 0.786 -0.94 0.205 0.735 11 C 13 0.0 -0.0 1.0 0.9964 -0.0845 -0.0 0.0845 0.9964 0.0 -0.0622 -0.0168 0.0789 -8.34 -2.249 10.589 -2.976 -0.802 3.778 -2.782 -0.75 3.532 12 C 13 2.0E-4 5.0E-4 1.0 0.5358 0.8443 -5.0E-4 0.8443 -0.5358 1.0E-4 -0.0293 -0.0243 0.0536 -3.933 -3.259 7.192 -1.403 -1.163 2.566 -1.312 -1.087 2.399 13 C 13 0.0 -0.0 1.0 0.9882 0.1532 -0.0 -0.1532 0.9882 0.0 -0.1273 0.0119 0.1154 -17.076 1.595 15.481 -6.093 0.569 5.524 -5.696 0.532 5.164 14 C 13 0.0 -1.0E-4 1.0 -0.612 0.7909 1.0E-4 0.7909 0.612 0.0 -0.0211 -0.0011 0.0222 -11.275 -0.568 11.843 -4.023 -0.203 4.226 -3.761 -0.189 3.95 15 H 1 -0.2755 0.9613 5.0E-4 1.0E-4 -5.0E-4 1.0 0.9613 0.2755 -0.0 -0.009 -0.0089 0.0179 -4.802 -4.737 9.539 -1.713 -1.69 3.404 -1.602 -1.58 3.182 16 H 1 0.0 1.0E-4 1.0 0.3197 0.9475 -1.0E-4 0.9475 -0.3197 -0.0 -0.0015 -0.0011 0.0026 -0.791 -0.601 1.392 -0.282 -0.214 0.497 -0.264 -0.2 0.464 17 H 1 0.5564 0.8309 0.0 -0.0 -0.0 1.0 0.8309 -0.5564 0.0 -0.001 -9.0E-4 0.0019 -0.533 -0.461 0.995 -0.19 -0.165 0.355 -0.178 -0.154 0.332 18 H 1 -3.0E-4 -6.0E-4 1.0 0.4356 0.9002 7.0E-4 0.9002 -0.4356 -0.0 -0.0024 -0.0021 0.0044 -1.261 -1.113 2.373 -0.45 -0.397 0.847 -0.42 -0.371 0.792 19 H 1 -0.0 -0.0 1.0 0.9668 0.2556 0.0 -0.2556 0.9668 0.0 -0.0041 -5.0E-4 0.0046 -2.171 -0.277 2.448 -0.774 -0.099 0.873 -0.724 -0.092 0.816 20 H 1 -0.0 -0.0 1.0 0.9991 -0.0424 0.0 0.0424 0.9991 0.0 -0.0081 -0.0042 0.0122 -4.311 -2.219 6.53 -1.538 -0.792 2.33 -1.438 -0.74 2.178 21 H 1 -2.0538 -0.0008 0.0008 0.0010 1.7434 2.9354 82.6369 115.0436 201.5147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.6369 115.0436 201.5147 233.8152 266.8823 341.4643 362.9663 391.4831 394.5866 434.5847 459.3964 484.3607 509.7164 586.1306 605.8741 664.5568 671.2236 722.0263 753.9242 777.1752 794.8537 844.1608 878.4865 903.2365 914.2473 919.6737 975.8017 1006.9210 1019.3224 1042.0875 1047.1120 1048.3542 1084.6113 1123.6063 1200.0817 1213.2219 1251.7035 1268.8581 1281.1528 1299.9156 1351.4847 1368.9211 1407.2905 1420.5782 1438.3774 1454.6029 1503.8505 1514.5272 1521.0433 1569.5110 1592.4715 1604.1424 3195.0246 3197.8244 3204.1191 3205.2184 3208.2213 3217.1009 3222.4095 3230.1245 5.7272 3.9920 5.4849 4.8404 4.1904 3.0794 5.5686 7.1779 3.0593 3.5491 2.9930 7.1457 3.3179 7.4137 7.6136 6.8859 3.6653 4.4999 6.3330 1.2068 1.2670 4.3330 6.7887 1.5268 6.6673 1.4611 1.4689 1.4805 1.4833 2.3462 2.4837 1.4343 2.0030 1.7117 1.7380 1.1240 3.1887 1.5961 2.7567 1.5382 2.4327 8.3052 7.3553 2.4489 2.2778 1.8604 4.5206 3.4129 3.9001 6.0054 5.9890 4.3869 1.0932 1.0917 1.0929 1.0931 1.0959 1.0927 1.0939 1.0987 0.0230 0.0311 0.1312 0.1559 0.1758 0.2115 0.4322 0.6481 0.2806 0.3949 0.3722 0.9877 0.5079 1.5006 1.6467 1.7917 0.9729 1.3822 2.1209 0.4295 0.4716 1.8192 3.0868 0.7339 3.2834 0.7281 0.8241 0.8844 0.9080 1.5011 1.6045 0.9288 1.3883 1.2732 1.4747 0.9747 2.9435 1.5141 2.6659 1.5314 2.6180 9.1698 8.5826 2.9118 2.7766 2.3192 6.0236 4.6125 5.3162 8.7160 8.9485 6.6511 6.5750 6.5776 6.6104 6.6167 6.6459 6.6631 6.6927 6.7542 2.3609 0.0662 0.3143 0.0082 0.7011 7.4282 0.0749 0.1705 0.4804 4.8576 21.0417 0.7897 0.0003 8.7989 1.9689 1.9118 0.0793 0.0296 0.1702 29.1613 34.2322 34.5044 1.3555 16.1258 4.3459 0.0914 3.7165 1.4689 2.4883 17.6185 12.4468 0.1022 5.7513 26.3604 41.3884 1.4957 20.7429 142.4063 29.6456 1.2634 57.9529 147.8385 0.7822 119.3530 35.3451 49.6929 72.1065 3.1031 240.8174 140.9946 186.1786 142.9632 2.1037 8.0240 37.2695 8.2265 45.5008 0.5746 22.7845 36.2892 0.00 -0.00 0.23 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 3-A -537.4768737 2.031713 0. 2.000365 3.331E-9 4.392E-5 0.1676814 0.1774775 23.3409547,7.994162,-31.3351167,19.5768438,0.1325244,-0.0420951 C01 [X(C14H8)] -0.5805422 0.2195299 -0.0026599 0.4518009 0.0692509 0.0011928 0.5954135 0.0807174 0.0019547 -0.0002697 0.0001389 0.0428292 0.0032251 0.1753471 -0.0008626 -0.5791063 0.2060673 -0.0022411 0.0011681 0.0003522 0.1185298 -0.5652153 -0.5143574 -0.0006355 -0.7407924 -0.6472906 -0.00065 0.0000168 0.0001354 0.0356848 1.3895008 0.6420439 0.0026079 0.6351201 0.676733 0.0006074 0.0026424 0.0006501 0.108179 -1.2433888 -0.4640902 -0.0031282 -0.3331679 -0.1990363 -0.0004514 -0.0034971 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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:1.6311,1.7453,-.003;1.0277,.4859,-.0015;-.38,.4728,-.0063;-1.1561,-.6936,-.0057;-2.5443,-.7924,-.0102;-3.2502,-2.0106,-.0092;-4.6657,-2.0027,-.0141;-5.3618,-.7995,-.0198;-4.6676,.4382,-.0209;-3.2641,.4659,-.0161;-2.5347,1.6842,-.017;-1.1199,1.7238,-.0123;-.4186,2.9488,-.0133;1.001,2.9639,-.0085;1.6058,-.4353,.0029;-2.7065,-2.951,-.0048;-5.204,-2.9456,-.0133;-6.4477,-.7983,-.0235;-5.2315,1.3677,-.0254;-3.0859,2.6227,-.0216;-.9651,3.8894,-.0178;1.5493,3.9029,-.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:1.6311,1.7453,-.003;1.0277,.4859,-.0015;-.38,.4728,-.0063;-1.1561,-.6936,-.0057;-2.5443,-.7924,-.0102;-3.2502,-2.0106,-.0092;-4.6657,-2.0027,-.0141;-5.3618,-.7995,-.0198;-4.6676,.4382,-.0209;-3.2641,.4659,-.0161;-2.5347,1.6842,-.017;-1.1199,1.7238,-.0123;-.4186,2.9488,-.0133;1.001,2.9639,-.0085;1.6058,-.4353,.0029;-2.7065,-2.951,-.0048;-5.204,-2.9456,-.0133;-6.4477,-.7983,-.0235;-5.2315,1.3677,-.0254;-3.0859,2.6227,-.0216;-.9651,3.8894,-.0178;1.5493,3.9029,-.0093; chk=anthracene-H2+.b1.q2.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+.b1.q2.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.b1.q2.m3.chk" Charge = 2 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 46 44 734.2496982570 22 22 22 1.00e+00 60 F 0.000000 1.396514 0.000000 2.379899 1.407748 0.000000 3.703683 2.482016 1.401044 0.000000 4.886153 3.793875 2.507009 1.391717 0.000000 6.159072 4.953065 3.795426 2.473762 1.407922 0.000000 7.327928 6.213585 4.949338 3.745819 2.442397 1.415572 0.000000 7.441549 6.517487 5.141681 4.206988 2.817457 2.434280 1.390112 0.000000 6.432927 5.695501 4.287754 3.689373 2.454100 2.829424 2.440943 1.419031 0.000000 5.059694 4.291870 2.884145 2.405839 1.449585 2.476495 2.838757 2.449731 1.403750 0.000000 4.166253 3.758525 2.471898 2.748564 2.476641 3.763467 4.258544 3.763133 2.470214 1.420039 0.000000 2.751140 2.478847 1.453458 2.417698 2.891394 4.299269 5.143919 4.935596 3.773428 2.485957 1.415303 0.000000 2.376944 2.856191 2.476348 3.716379 4.302965 5.710849 6.523516 6.203595 4.935305 3.776522 2.465152 1.411582 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2.161721 2.687158 4.101122 5.600323 5.586615 5.957588 4.796292 2.485691 0.000000 3.367144 3.944005 3.466359 4.587009 4.940960 6.327041 6.957865 6.427738 5.061529 4.123832 2.706706 2.171129 1.087822 2.173098 5.031212 7.058613 8.042780 7.213354 4.955908 2.470269 0.000000 2.159123 3.456564 3.935437 5.333593 6.229235 7.616049 8.573388 8.359111 7.117140 5.914559 4.647704 3.445737 2.186961 1.087383 4.338593 8.067720 9.618206 9.276426 7.239231 4.808722 2.514447 0.000000 C14H8(2+,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:3.6706,-.7626,0;2.4992,-1.5229,.0001;1.291,-.8004,0;.0207,-1.3913,0;-1.2155,-.7521,0;-2.4528,-1.4238,0;-3.6568,-.6793,0;-3.6237,.7104,0;-2.3862,1.4048,0;-1.174,.6969,0;.0836,1.3565,.0001;1.3116,.6529,0;2.5486,1.3329,0;3.768,.6058,0;2.5125,-2.6104,-.0001;-2.479,-2.5098,0;-4.6077,-1.2034,0;-4.5498,1.2774,0;-2.383,2.492,0;.1023,2.4447,0;2.5724,2.4204,0;4.7253,1.1214,-.0001; 2.2308360 0.4560464 0.3786413 23 -537.614993910 2.0290 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 0.41205 0.04429 0.05527 0.35924 0.01278 0.02094 -0.00046 0.00131 0.00445 0.03477 -0.00259 0.02859 0.05019 0.01754 0.00996 0.00021 0.00040 -0.00004 0.00258 0.00057 0.00468 0.01208 231.61198 24.89744 31.06494 201.92991 7.18612 11.77244 -0.25927 0.73633 2.50027 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25.20951 25.27799 25.36920 25.37686 25.39759 25.45242 25.61707 25.66049 3-A. 0.5151 0.8571 -1.0E-4 1.0E-4 0.0 1.0 0.8571 -0.5151 -1.0E-4 -0.6156 -0.4489 1.0645 -82.606 -60.234 142.84 -29.476 -21.493 50.969 -27.554 -20.092 47.646 1 C 13 1.0E-4 0.0 1.0 -0.2197 0.9756 0.0 0.9756 0.2197 -1.0E-4 -0.0824 -0.0332 0.1156 -11.054 -4.459 15.512 -3.944 -1.591 5.535 -3.687 -1.487 5.174 2 C 13 -0.0 -0.0 1.0 -0.2695 0.963 0.0 0.963 0.2695 0.0 -0.0911 -7.0E-4 0.0918 -12.219 -0.097 12.316 -4.36 -0.035 4.395 -4.076 -0.032 4.108 3 C 13 0.9997 -0.0234 -0.0 0.0 -0.0 1.0 0.0234 0.9997 0.0 -0.6011 -0.4864 1.0874 -80.657 -65.266 145.923 -28.78 -23.289 52.069 -26.904 -21.77 48.675 4 C 13 0.0 -0.0 1.0 0.661 0.7503 -0.0 0.7503 -0.661 -0.0 -0.0787 -0.0245 0.1032 -10.557 -3.291 13.848 -3.767 -1.174 4.941 -3.521 -1.098 4.619 5 C 13 0.0 0.0 1.0 -0.0843 0.9964 -0.0 0.9964 0.0843 -0.0 -0.0471 -0.003 0.0501 -6.323 -0.405 6.728 -2.256 -0.144 2.401 -2.109 -0.135 2.244 6 C 13 -0.0 0.0 1.0 0.0951 0.9955 -0.0 0.9955 -0.0951 0.0 -0.0212 0.0058 0.0154 -2.842 0.772 2.07 -1.014 0.275 0.739 -0.948 0.257 0.69 7 C 13 -5.0E-4 -0.001 1.0 0.4155 0.9096 0.0011 0.9096 -0.4155 0.0 -0.0028 -0.0023 0.0051 -0.376 -0.311 0.687 -0.134 -0.111 0.245 -0.125 -0.104 0.229 8 C 13 -0.0 0.0 1.0 0.6612 0.7502 -0.0 0.7502 -0.6612 0.0 -0.0595 0.0161 0.0434 -7.982 2.162 5.821 -2.848 0.771 2.077 -2.663 0.721 1.942 9 C 13 0.9962 0.0867 1.0E-4 -1.0E-4 0.0 1.0 -0.0867 0.9962 -0.0 -0.0431 -0.029 0.0721 -5.785 -3.891 9.675 -2.064 -1.388 3.452 -1.93 -1.298 3.227 10 C 13 0.0 -0.0 1.0 0.9961 0.0887 -0.0 -0.0887 0.9961 0.0 -0.0214 0.0049 0.0165 -2.867 0.656 2.211 -1.023 0.234 0.789 -0.956 0.219 0.738 11 C 13 0.0 -0.0 1.0 0.9971 -0.0756 -0.0 0.0756 0.9971 0.0 -0.0651 -0.019 0.0841 -8.738 -2.544 11.282 -3.118 -0.908 4.026 -2.915 -0.849 3.763 12 C 13 3.0E-4 6.0E-4 1.0 0.5267 0.8501 -7.0E-4 0.8501 -0.5267 1.0E-4 -0.0316 -0.0272 0.0588 -4.24 -3.649 7.889 -1.513 -1.302 2.815 -1.414 -1.217 2.632 13 C 13 0.0 -0.0 1.0 0.9844 0.1762 -0.0 -0.1762 0.9844 0.0 -0.1308 0.0113 0.1195 -17.554 1.514 16.039 -6.264 0.54 5.723 -5.855 0.505 5.35 14 C 13 0.0 -1.0E-4 1.0 -0.6236 0.7818 1.0E-4 0.7818 0.6236 0.0 -0.0206 -0.0019 0.0225 -11.005 -0.99 11.995 -3.927 -0.353 4.28 -3.671 -0.33 4.001 15 H 1 -1.0E-4 2.0E-4 1.0 -0.2724 0.9622 -2.0E-4 0.9622 0.2724 -0.0 -0.0089 -0.0088 0.0177 -4.764 -4.691 9.454 -1.7 -1.674 3.374 -1.589 -1.565 3.154 16 H 1 0.0 1.0E-4 1.0 0.3118 0.9501 -1.0E-4 0.9501 -0.3118 -0.0 -0.0015 -0.0011 0.0027 -0.827 -0.594 1.421 -0.295 -0.212 0.507 -0.276 -0.198 0.474 17 H 1 0.5392 0.8422 0.0 -0.0 -0.0 1.0 0.8422 -0.5392 0.0 -0.001 -9.0E-4 0.0019 -0.543 -0.486 1.029 -0.194 -0.173 0.367 -0.181 -0.162 0.343 18 H 1 -1.0E-4 -3.0E-4 1.0 0.4435 0.8963 3.0E-4 0.8963 -0.4435 -0.0 -0.0024 -0.0019 0.0043 -1.307 -0.99 2.297 -0.466 -0.353 0.82 -0.436 -0.33 0.766 19 H 1 -0.0 -0.0 1.0 0.9649 0.2628 0.0 -0.2628 0.9649 0.0 -0.004 -5.0E-4 0.0045 -2.16 -0.259 2.419 -0.771 -0.092 0.863 -0.72 -0.086 0.807 20 H 1 -0.0 -0.0 1.0 0.9985 -0.0543 0.0 0.0543 0.9985 0.0 -0.008 -0.004 0.0119 -4.261 -2.111 6.371 -1.52 -0.753 2.273 -1.421 -0.704 2.125 21 H 1 -0.9590 1.2611 -0.0002 1.5843 15.3011 -41.9057 -77.3109 2.8720 -0.0003 0.0001 49.9396 -7.2672 -42.6724 2.8720 -0.0003 0.0001 -37.6798 9.1721 -0.0001 -2.8669 15.4810 -0.0023 -0.7294 0.4780 -0.0017 0.0002 -1467.1817 -492.2010 -81.2001 100.0461 -0.0058 1.2305 0.0016 -0.0002 0.0000 -373.3461 -520.6858 -130.2573 0.0003 -0.0018 1.0116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS20 ZGHIDA 2020-01-24T00:00:00.000 0 anthracene-H2+.b1.q2.m3 2 3 Version=EM64L-G16RevB.01 State=3-A HF=-537.6149939 S2=2.02904 S2-1=0. S2A=2.000326 RMSD=7.139e-09 Dipole=-0.5805937,0.226793,-0.0026752 Quadrupole=23.6745995,8.0507378,-31.7253373,19.8942452,0.1341393,-0.0422524 PG=C01 [X(C14H8)] 0 1.6310972424 1.7453492315 -0.0029977845 0 1.027669414 0.4859353409 -0.0014683139 0 -0.3800090017 0.4728085021 -0.0062811068 0 -1.1561484758 -0.6936095445 -0.0057425459 0 -2.5443488226 -0.7923831961 -0.0102070465 0 -3.2502018745 -2.010585042 -0.0092047879 0 -4.6657432044 -2.0027446062 -0.0141148741 0 -5.361780912 -0.7994536591 -0.0198393523 0 -4.6675981738 0.4381880097 -0.020889189 0 -3.2641287747 0.4658613665 -0.0161399423 0 -2.5346837303 1.6842295308 -0.0169796964 0 -1.1199425416 1.7238089489 -0.0122665131 0 -0.4186238724 2.9488451582 -0.0132900138 0 1.000982783 2.9638682422 -0.0085145859 0 1.6057753492 -0.4352965378 0.002887478 0 -2.7065357565 -2.9510187251 -0.0047937172 0 -5.2040487727 -2.945648983 -0.0133481696 0 -6.4476579493 -0.7982897347 -0.0235285741 0 -5.2315257736 1.3677098961 -0.0254163964 0 -3.0859005747 2.6226756346 -0.0215605372 0 -0.9651432943 3.8894049871 -0.0177873518 0 1.5492534162 3.9029109198 -0.0092759794