Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2.a2.q3.m2 EM64L-G16RevB.01 28-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 44 45 240 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C12H6N2)] C1[X(C12H6N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 3 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-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;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2.a2.q3.m2.gjf-172691/Gau-3608.inp" -scrdir="/temporal/zghida/phenazine-H2.a2.q3.m2.gjf-172691/" chk=phenazine-H2.a2.q3.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 phenazine-H2.a2.q3.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 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 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 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 2 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 18 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 2 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 3 3 11 11 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 1 -0.1018 179.9569 0.078 -179.9793 0.065 -179.9865 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 739.6994339278 20 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01678 0.01683 0.01687 0.01689 0.01692 0.01697 0.01747 0.01894 0.01940 0.01969 0.01977 0.02117 0.02140 0.02153 0.02228 0.02336 0.02340 0.08524 0.12106 0.15628 0.16000 0.16004 0.16090 0.16255 0.19073 0.22072 0.22427 0.23440 0.24253 0.24824 0.25128 0.25245 0.26625 0.33514 0.33632 0.33647 0.33666 0.33683 0.33783 0.34262 0.36899 0.38576 0.40146 0.40644 0.41049 0.41865 0.41969 0.43127 0.44193 0.46407 0.48632 0.50134 0.52949 0.61964 -8.73550501e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.58973 2.56361 2.07876 2.64053 2.76923 2.54294 2.70269 2.74377 2.52708 2.73416 2.06422 2.63285 2.06037 2.70136 2.05936 2.74665 2.06438 2.49712 2.68092 2.57101 2.59544 2.06874 1.59554 2.32908 2.35857 2.47160 1.96064 2.19181 2.13074 2.07891 2.07096 2.13331 2.09948 2.07895 2.10475 2.10950 2.07178 2.10190 2.09834 2.10271 2.08214 2.10111 2.11311 2.06896 2.07902 2.13015 2.07402 2.03671 2.09926 2.14722 1.91965 2.18915 2.17439 2.58224 2.02736 2.04555 -0.00002 -3.14156 0.00004 3.14157 -0.00000 3.14158 0.00003 3.14156 -3.14156 -0.00003 3.14150 -0.00011 0.00004 -3.14156 -3.14159 -0.00001 0.00003 3.14159 -3.14152 0.00004 -3.14145 0.00010 -0.00005 3.14158 3.14155 0.00001 -0.00001 -3.14157 3.14154 -0.00003 0.00008 -3.14159 -3.14154 -0.00002 -0.00009 3.14153 3.14157 0.00001 -0.00017 3.14139 -0.00002 3.14155 -3.14155 0.00003 0.00017 -3.14150 -0.00002 3.14159 -0.00010 0.00008 0.00001 -0.00004 0.00018 -0.00008 -0.00011 0.00003 0.00006 0.00031 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00000 -0.00005 0.00006 -0.00001 0.00008 -0.00004 0.00008 -0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00005 0.00004 0.00003 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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00006 -0.00013 0.00002 0.00043 0.00015 -0.00018 -0.00029 0.00015 0.00026 0.00064 -0.00004 -0.00006 -0.00002 -0.00017 -0.00002 0.00051 -0.00002 -0.00011 -0.00009 0.00018 0.00002 0.00000 0.00004 0.00001 -0.00005 -0.00009 -0.00006 0.00017 -0.00011 0.00004 0.00014 -0.00018 -0.00006 0.00018 -0.00012 0.00009 -0.00010 0.00002 -0.00007 -0.00012 0.00019 0.00006 0.00019 -0.00024 -0.00005 -0.00007 0.00012 -0.00001 -0.00010 0.00011 0.00007 -0.00016 0.00010 0.00005 0.00025 0.00019 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00026 0.00030 0.00000 -0.00040 0.00047 -0.00033 -0.00033 -0.00001 -0.00003 0.00053 0.00004 -0.00013 0.00002 0.00001 0.00002 -0.00009 0.00003 -0.00017 -0.00017 -0.00014 -0.00012 -0.00002 -0.00051 0.00043 0.00008 0.00051 -0.00015 0.00017 -0.00002 0.00006 -0.00017 0.00011 -0.00012 0.00028 -0.00016 0.00001 -0.00034 0.00033 -0.00000 0.00023 -0.00023 -0.00004 -0.00006 0.00010 0.00010 0.00008 -0.00017 -0.00008 0.00005 0.00003 -0.00021 -0.00009 0.00030 0.00044 -0.00009 -0.00013 0.00003 -0.00006 -0.00005 0.00004 0.00001 0.00004 -0.00005 0.00007 -0.00008 0.00003 0.00021 0.00025 -0.00012 -0.00001 -0.00003 0.00007 -0.00002 0.00005 -0.00010 -0.00004 -0.00034 -0.00026 0.00013 0.00003 0.00002 -0.00007 0.00000 -0.00008 0.00010 0.00001 -0.00014 0.00000 -0.00006 0.00008 0.00014 0.00008 0.00001 -0.00005 0.00033 0.00040 0.00004 0.00005 -0.00008 -0.00007 -0.00033 -0.00020 0.00002 0.00001 -0.00033 0.00017 0.00002 0.00003 0.00062 -0.00052 -0.00062 0.00014 0.00023 0.00117 0.00000 -0.00019 0.00001 -0.00016 -0.00001 0.00042 0.00001 -0.00027 -0.00026 0.00004 -0.00010 -0.00001 -0.00047 0.00044 0.00003 0.00042 -0.00021 0.00034 -0.00013 0.00010 -0.00003 -0.00007 -0.00018 0.00046 -0.00028 0.00009 -0.00044 0.00035 -0.00007 0.00011 -0.00004 0.00001 0.00013 -0.00014 0.00005 0.00001 -0.00005 -0.00010 -0.00004 0.00014 -0.00014 -0.00025 0.00039 0.00049 0.00016 0.00007 0.00004 -0.00006 -0.00007 0.00004 0.00001 0.00003 -0.00005 0.00008 -0.00008 0.00005 0.00021 0.00024 -0.00009 -0.00003 -0.00002 0.00004 -0.00003 0.00003 -0.00011 -0.00005 -0.00032 -0.00025 0.00011 0.00001 0.00005 -0.00005 0.00001 -0.00006 0.00011 0.00004 -0.00014 0.00001 -0.00007 0.00008 0.00015 0.00009 0.00001 -0.00005 0.00034 0.00041 0.00004 0.00007 -0.00010 -0.00007 -0.00034 -0.00021 0.00004 0.00001 2.58940 2.56378 2.07878 2.64056 2.76985 2.54242 2.70207 2.74391 2.52731 2.73533 2.06422 2.63266 2.06038 2.70120 2.05935 2.74708 2.06439 2.49684 2.68066 2.57105 2.59534 2.06872 1.59508 2.32952 2.35859 2.47202 1.96042 2.19215 2.13061 2.07901 2.07093 2.13324 2.09930 2.07941 2.10447 2.10960 2.07134 2.10225 2.09827 2.10282 2.08209 2.10112 2.11324 2.06882 2.07906 2.13016 2.07396 2.03661 2.09922 2.14736 1.91951 2.18890 2.17478 2.58273 2.02752 2.04562 0.00001 3.14156 -0.00003 -3.14158 0.00000 -3.14157 -0.00002 -3.14155 3.14155 0.00002 -3.14148 0.00013 -0.00005 3.14159 3.14158 0.00003 -0.00000 -3.14157 3.14155 -0.00001 3.14142 -0.00014 0.00005 -3.14159 -3.14159 -0.00004 0.00000 3.14155 -3.14154 0.00001 -0.00006 -3.14158 3.14157 0.00005 0.00006 -3.14156 3.14158 -0.00004 0.00017 -3.14139 0.00001 -3.14157 3.14154 -0.00004 -0.00018 3.14148 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000046 0.000770 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.300840e-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 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3704 1.3566 1.1 1.3973 1.4654 1.3457 1.4302 1.4519 1.3373 1.4469 1.0923 1.3932 1.0903 1.4295 1.0898 1.4535 1.0924 1.3214 1.4187 1.3605 1.3734 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 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 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 91.4178 133.4462 135.136 141.6124 112.3361 125.5813 122.0826 119.113 118.6572 122.2298 120.2915 119.1151 120.5933 120.8657 118.7043 120.43 120.2259 120.4763 119.2978 120.3849 121.0724 118.5426 119.1191 122.0484 118.8325 116.6946 120.2787 123.0266 109.9876 125.4291 124.5833 147.9514 116.159 117.2015 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 2 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 2 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 3 3 11 11 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 -0.0014 180.0019 0.0023 -180.0011 -0.0001 -180.0006 0.0017 -180.0021 180.0021 -0.0017 -180.0055 -0.006 0.0025 180.0017 180.0003 -0.0006 0.0017 -180.0002 180.004 0.0021 180.0083 0.006 -0.0031 -180.0005 -180.0023 0.0004 -0.0006 180.0012 -180.0033 -0.0015 0.0048 -179.9996 180.0031 -0.0013 -0.0053 -180.0035 179.999 0.0008 -0.0098 -180.0117 -0.0013 -180.0024 180.0026 0.0015 0.0096 180.0055 -0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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1.0E-4 1.0E-4 1.0 0.8264 -0.563 -0.0 -0.0413 -0.0293 0.0706 -5.548 -3.932 9.48 -1.98 -1.403 3.383 -1.851 -1.312 3.162 10 C 13 0.8741 0.4857 -0.0 -0.4857 0.8741 -0.0 -0.0 0.0 1.0 -0.0398 -0.0146 0.0544 -5.343 -1.958 7.301 -1.906 -0.699 2.605 -1.782 -0.653 2.435 11 C 13 -0.3477 0.9376 -0.0 -0.0 0.0 1.0 0.9376 0.3477 0.0 -0.3507 -0.0942 0.4448 -47.055 -12.635 59.691 -16.791 -4.509 21.299 -15.696 -4.215 19.911 12 C 13 -1.0E-4 0.0 1.0 0.3617 0.9323 0.0 0.9323 -0.3617 1.0E-4 -0.0127 -0.0031 0.0157 -6.758 -1.631 8.389 -2.411 -0.582 2.993 -2.254 -0.544 2.798 13 H 1 -0.013 0.9999 -0.0 0.0 0.0 1.0 0.9999 0.013 -0.0 -0.0136 -1.0E-4 0.0137 -7.255 -0.039 7.294 -2.589 -0.014 2.603 -2.42 -0.013 2.433 14 H 1 -0.6412 0.7673 0.0 1.0E-4 0.0 1.0 0.7673 0.6412 -1.0E-4 -0.0042 0.001 0.0031 -2.224 0.556 1.668 -0.794 0.198 0.595 -0.742 0.185 0.557 15 H 1 0.9893 -0.1459 -0.0 -0.0 -1.0E-4 1.0 0.1459 0.9893 1.0E-4 -0.0072 0.0013 0.0059 -3.84 0.677 3.163 -1.37 0.242 1.129 -1.281 0.226 1.055 16 H 1 0.0869 0.9962 1.0E-4 1.0E-4 -1.0E-4 1.0 0.9962 -0.0869 -1.0E-4 -0.0144 8.0E-4 0.0136 -7.692 0.432 7.26 -2.745 0.154 2.59 -2.566 0.144 2.422 17 H 1 0.9712 0.2381 3.0E-4 -3.0E-4 -0.0 1.0 -0.2381 0.9712 -1.0E-4 -0.0095 -0.0086 0.0181 -5.064 -4.58 9.644 -1.807 -1.634 3.441 -1.689 -1.528 3.217 18 H 1 0.7903 -0.6127 -1.0E-4 0.6127 0.7903 2.0E-4 -1.0E-4 -2.0E-4 1.0 -0.0858 -0.0286 0.1145 -3.311 -1.103 4.414 -1.181 -0.394 1.575 -1.104 -0.368 1.472 19 N 14 1.0205 0.0136 0.0008 1.0206 78.8027 -38.3501 -71.2182 -0.9034 -0.0000 -0.0001 89.0579 -28.0949 -60.9630 -0.9034 -0.0000 -0.0001 40.3516 11.8735 -0.0002 -9.8126 -27.2859 0.0149 -2.5339 -0.0532 0.0027 -0.0022 -271.2537 -442.3673 -66.4444 -141.2210 0.0042 40.1770 0.0002 -0.0005 -0.0000 -214.1552 -456.4780 -111.2297 -0.0055 -0.0023 -0.2629 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -568.8759053 0.949092 0. 0.759905 6.953E-9 1.062E-4 45.3557727,-0.0319617,-45.3238111,37.1759846,0.2092639,0.0052559 C01 [X(C12H6N2)] 0.3459506 0.203829 0.0009367 0.000053483 -0.000185843 -0.000002515 -0.000031211 0.000195182 -0.000002197 0.000164109 -0.000318674 0.000000166 -0.000127158 -0.000100083 0.000001017 0.000415945 0.000087393 -0.000004171 -0.000379044 0.000072644 0.000003142 0.000018909 -0.000092794 0.000004634 -0.000004268 0.000036317 -0.000014064 0.000006324 -0.000000216 -0.000000227 -0.000127547 0.000206518 -0.000012777 0.000107471 0.000000817 -0.000001258 -0.000132104 0.000005716 0.000002201 0.000007073 0.000031277 0.000001418 -0.000022992 -0.000017758 -0.000000285 0.000034122 -0.000020515 -0.000001847 -0.000001038 0.000020707 -0.000000127 -0.000004433 0.000002474 0.000001841 -0.000036925 -0.000015443 0.000000127 0.000046650 0.000097488 0.000008366 0.000012632 -0.000005204 0.000016556 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.8044,1.673,-.0019;.8689,.6715,-.0025;-.5128,.4635,-.0067;-2.4613,-.7152,-.0102;-3.1659,-1.9598,-.0092;-4.6126,-1.9793,-.014;-5.3435,-.7931,-.0197;-4.6694,.4674,-.0208;-3.2171,.5245,-.0161;-1.2653,1.7209,-.0126;-.505,2.9187,-.0132;.8363,2.6233,-.0078;2.9044,1.6805,.0018;-2.5974,-2.8924,-.0048;-5.1233,-2.9426,-.0131;-6.433,-.8153,-.0233;-5.2286,1.4059,-.0252;-.9179,3.9325,-.0174;-1.1242,-.7353,-.0057;-2.6257,1.7062,-.0173; Gaussian 16 GINC-BELVIS22 ZGHIDA phenazine-H2.a2.q3.m2 EM64L-G16RevB.01 54 C1[X(C12H6N2)] 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.8044,1.673,-.0019;.8689,.6715,-.0025;-.5128,.4635,-.0067;-2.4613,-.7152,-.0102;-3.1659,-1.9598,-.0092;-4.6126,-1.9793,-.014;-5.3435,-.7931,-.0197;-4.6694,.4674,-.0208;-3.2171,.5245,-.0161;-1.2653,1.7209,-.0126;-.505,2.9187,-.0132;.8363,2.6233,-.0078;2.9044,1.6805,.0018;-2.5974,-2.8924,-.0048;-5.1233,-2.9426,-.0131;-6.433,-.8153,-.0233;-5.2286,1.4059,-.0252;-.9179,3.9325,-.0174;-1.1242,-.7353,-.0057;-2.6257,1.7062,-.0174; phenazine-H2.a2.q3.m2 Redundant internal coordinates found in file. (old form). Charge = 3 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 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3704 1.3566 1.1 1.3973 1.4654 1.3457 1.4302 1.4519 1.3373 1.4469 1.0923 1.3932 1.0903 1.4295 1.0898 1.4535 1.0924 1.3214 1.4187 1.3605 1.3734 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 91.4178 133.4462 135.136 141.6124 112.3361 125.5813 122.0826 119.113 118.6572 122.2298 120.2915 119.1151 120.5933 120.8657 118.7043 120.43 120.2259 120.4763 119.2978 120.3849 121.0724 118.5426 119.1191 122.0484 118.8325 116.6946 120.2787 123.0266 109.9876 125.4291 124.5833 147.9514 116.159 117.2015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 13 2 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 18 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 2 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 3 3 11 11 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 1 -0.0014 -179.9981 0.0023 179.9989 -0.0001 179.9994 0.0017 179.9979 -179.9979 -0.0017 179.9945 -0.006 0.0025 -179.9983 -179.9997 -0.0006 0.0017 179.9998 -179.996 0.0021 -179.9917 0.006 -0.0031 179.9995 179.9977 0.0004 -0.0006 -179.9988 179.9967 -0.0015 0.0048 -179.9996 -179.9969 -0.0013 -0.0053 179.9965 179.999 0.0008 -0.0098 179.9883 -0.0013 179.9976 -179.9974 0.0015 0.0096 -179.9945 -0.0012 179.9999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00402 0.00604 0.00849 0.01083 0.01207 0.01344 0.01784 0.01875 0.02265 0.02330 0.02524 0.02557 0.02832 0.02855 0.02996 0.03304 0.03430 0.06715 0.07213 0.09975 0.10579 0.11414 0.11797 0.12395 0.12525 0.15903 0.16733 0.17724 0.17981 0.19145 0.19648 0.21145 0.22602 0.24011 0.25497 0.28649 0.31293 0.31939 0.33044 0.33730 0.34232 0.35023 0.35379 0.35510 0.35712 0.35818 0.38283 0.40314 0.44256 0.45345 0.47206 0.50318 0.51452 0.57976 Angle between quadratic step and forces= 31.79 degrees. 1 2 0.00028286 0.00000017 0.00000010 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.58973 2.56361 2.07876 2.64053 2.76923 2.54294 2.70269 2.74377 2.52708 2.73416 2.06422 2.63285 2.06037 2.70136 2.05936 2.74665 2.06438 2.49712 2.68092 2.57101 2.59544 2.06874 1.59554 2.32908 2.35857 2.47160 1.96064 2.19181 2.13074 2.07891 2.07096 2.13331 2.09948 2.07895 2.10475 2.10950 2.07178 2.10190 2.09834 2.10271 2.08214 2.10111 2.11311 2.06896 2.07902 2.13015 2.07402 2.03671 2.09926 2.14722 1.91965 2.18915 2.17439 2.58224 2.02736 2.04555 -0.00002 -3.14156 0.00004 3.14157 -0.00000 3.14158 0.00003 3.14156 -3.14156 -0.00003 3.14150 -0.00011 0.00004 -3.14156 -3.14159 -0.00001 0.00003 3.14159 -3.14152 0.00004 -3.14145 0.00010 -0.00005 3.14158 3.14155 0.00001 -0.00001 -3.14157 3.14154 -0.00003 0.00008 -3.14159 -3.14154 -0.00002 -0.00009 3.14153 3.14157 0.00001 -0.00017 3.14139 -0.00002 3.14155 -3.14155 0.00003 0.00017 -3.14150 -0.00002 3.14159 -0.00010 0.00008 0.00001 -0.00004 0.00018 -0.00008 -0.00011 0.00003 0.00006 0.00031 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00000 -0.00005 0.00006 -0.00001 0.00008 -0.00004 0.00008 -0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00005 0.00004 0.00003 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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00083 0.00053 0.00004 0.00002 0.00098 -0.00064 -0.00078 0.00004 0.00045 0.00140 0.00000 -0.00024 0.00001 -0.00022 -0.00001 0.00041 0.00001 -0.00018 -0.00030 0.00006 -0.00004 -0.00002 -0.00088 0.00122 -0.00034 0.00128 -0.00060 0.00072 -0.00012 0.00009 -0.00002 -0.00007 -0.00016 0.00059 -0.00043 0.00006 -0.00057 0.00051 -0.00013 0.00020 -0.00007 0.00008 0.00004 -0.00012 0.00006 0.00004 -0.00010 -0.00025 -0.00014 0.00039 0.00007 -0.00032 0.00025 0.00038 0.00017 0.00011 0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00010 0.00011 -0.00004 -0.00003 -0.00000 0.00001 -0.00003 0.00000 -0.00007 -0.00004 -0.00014 -0.00010 0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00006 0.00003 -0.00008 -0.00001 -0.00005 0.00002 0.00009 0.00006 0.00002 -0.00001 0.00017 0.00020 0.00002 0.00004 -0.00005 -0.00003 -0.00017 -0.00010 0.00002 0.00000 -0.00083 0.00053 0.00004 0.00002 0.00098 -0.00064 -0.00078 0.00004 0.00045 0.00140 0.00000 -0.00024 0.00001 -0.00022 -0.00001 0.00041 0.00001 -0.00018 -0.00030 0.00006 -0.00004 -0.00002 -0.00088 0.00122 -0.00034 0.00128 -0.00060 0.00072 -0.00012 0.00009 -0.00002 -0.00007 -0.00016 0.00059 -0.00043 0.00006 -0.00057 0.00051 -0.00013 0.00020 -0.00007 0.00008 0.00004 -0.00012 0.00006 0.00004 -0.00010 -0.00025 -0.00014 0.00039 0.00007 -0.00032 0.00025 0.00038 0.00017 0.00011 0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00010 0.00011 -0.00004 -0.00003 -0.00000 0.00001 -0.00003 0.00000 -0.00007 -0.00004 -0.00014 -0.00010 0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00006 0.00003 -0.00008 -0.00001 -0.00005 0.00002 0.00009 0.00006 0.00002 -0.00001 0.00017 0.00020 0.00002 0.00004 -0.00005 -0.00003 -0.00017 -0.00010 0.00002 0.00000 2.58890 2.56415 2.07880 2.64055 2.77021 2.54230 2.70191 2.74382 2.52753 2.73556 2.06422 2.63261 2.06038 2.70114 2.05935 2.74706 2.06439 2.49694 2.68061 2.57108 2.59541 2.06872 1.59467 2.33029 2.35823 2.47288 1.96003 2.19253 2.13063 2.07900 2.07094 2.13324 2.09932 2.07954 2.10433 2.10957 2.07121 2.10241 2.09821 2.10291 2.08206 2.10120 2.11315 2.06884 2.07908 2.13019 2.07392 2.03646 2.09912 2.14761 1.91971 2.18883 2.17464 2.58262 2.02753 2.04566 -0.00000 3.14159 0.00000 -3.14159 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 -0.00000 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 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000046 0.001183 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.966912e-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 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3704 1.3566 1.1 1.3973 1.4654 1.3457 1.4302 1.4519 1.3373 1.4469 1.0923 1.3932 1.0903 1.4295 1.0898 1.4535 1.0924 1.3214 1.4187 1.3605 1.3734 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 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 2 2 12 1 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 91.4178 133.4462 135.136 141.6124 112.3361 125.5813 122.0826 119.113 118.6572 122.2298 120.2915 119.1151 120.5933 120.8657 118.7043 120.43 120.2259 120.4763 119.2978 120.3849 121.0724 118.5426 119.1191 122.0484 118.8325 116.6946 120.2787 123.0266 109.9876 125.4291 124.5833 147.9514 116.159 117.2015 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 2 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 2 2 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 3 3 11 11 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 -0.0014 180.0019 0.0023 -180.0011 -0.0001 179.9994 0.0017 179.9979 -179.9979 -0.0017 -180.0055 -0.006 0.0025 -179.9983 -179.9997 -0.0006 0.0017 179.9998 180.004 0.0021 -179.9917 0.006 -0.0031 179.9995 179.9977 0.0004 -0.0006 -179.9988 -180.0033 -0.0015 0.0048 180.0004 180.0031 -0.0013 -0.0053 -180.0035 -180.001 0.0008 -0.0098 -180.0117 -0.0013 179.9976 -179.9974 0.0015 0.0096 180.0055 -0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 240 A 240 A 240 434 240 45 44 748.2595621915 20 20 20 1.00e+00 60 F 0.000000 1.370424 0.000000 2.613896 1.397309 0.000000 4.888714 3.607375 2.277233 0.000000 6.156388 4.817013 3.593211 1.430201 0.000000 7.383625 6.088877 4.772406 2.495270 1.446856 0.000000 7.561389 6.382742 4.991455 2.883285 2.470396 1.393242 0.000000 6.585141 5.542102 4.156607 2.504916 2.855149 2.447407 1.429497 0.000000 5.151165 4.088641 2.704948 1.451943 2.484805 2.866478 2.501576 1.453466 0.000000 3.070129 2.378292 1.465413 2.713873 4.142454 4.989632 4.790844 3.627558 2.289282 0.000000 2.623981 2.633886 2.455193 4.126995 5.556955 6.392418 6.098257 4.832288 3.617655 1.418682 0.000000 1.356605 1.952035 2.546532 4.692496 6.084588 7.132667 7.061306 5.912762 4.564516 2.287154 1.373449 0.000000 1.100033 2.271891 3.627517 5.876263 7.078220 8.360689 8.610904 7.670400 6.229720 4.169956 3.627286 2.272861 0.000000 6.341817 4.971610 3.950655 2.181505 1.092337 2.212535 3.456663 3.947466 3.472717 4.801852 6.176344 6.497182 7.154161 0.000000 8.324512 6.997793 5.732230 3.471017 2.190313 1.090301 2.160702 3.440125 3.956605 6.052522 7.462154 8.154543 9.263848 2.526503 0.000000 8.605068 7.451787 6.056752 3.973031 3.461784 2.160746 1.089764 2.180752 3.483877 5.756533 7.005999 8.041583 9.665278 4.362033 2.498173 0.000000 7.038176 6.141652 4.809089 3.486753 3.947456 3.440762 2.202003 1.092423 2.196200 3.975857 4.960014 6.185964 8.137750 5.039791 4.349740 2.526638 0.000000 3.537959 3.718484 3.492602 4.897250 6.306526 6.971384 6.474342 5.106865 4.111006 2.238684 1.094729 2.188981 4.436469 7.028555 8.059303 7.277177 4.996605 0.000000 3.791600 2.439555 1.345663 1.337273 2.380796 3.703673 4.219749 3.743736 2.442838 2.460288 3.706052 3.888882 4.697425 2.612218 4.567911 5.309495 4.629435 4.672359 0.000000 4.430322 3.644649 2.451318 2.427029 3.705592 4.187000 3.692294 2.389806 1.321419 1.360522 2.442878 3.581470 5.530263 4.598792 5.277280 4.566547 2.620184 2.805855 2.866346 0.000000 C12H6N2(3+,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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:3.8478,-.7831,.0001;2.5388,-1.1886,0;1.2358,-.6837,0;-1.0407,-.7406,-.0001;-2.2699,-1.4717,0;-3.5358,-.7709,.0001;-3.5819,.6215,.0001;-2.3713,1.3817,.0001;-1.0819,.7108,-.0001;1.2062,.7814,0;2.4606,1.4442,0;3.4787,.5223,.0001;4.8067,-1.3222,.0001;-2.2389,-2.5636,0;-4.4571,-1.354,.0001;-4.5389,1.1428,.0001;-2.3914,2.4739,.0001;2.6049,2.5293,0;.1103,-1.4214,-.0001;.0177,1.4435,-.0001; 2.2921151 0.4809972 0.3975681 1 -568.875905337 0.9491 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=844965984. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.76D-14 1.59D-09 XBig12= 4.40D+03 3.74D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.76D-14 1.59D-09 XBig12= 8.26D+02 8.06D+00. 60 vectors produced by pass 2 Test12= 2.76D-14 1.59D-09 XBig12= 3.37D+01 1.15D+00. 60 vectors produced by pass 3 Test12= 2.76D-14 1.59D-09 XBig12= 4.42D-01 1.41D-01. 60 vectors produced by pass 4 Test12= 2.76D-14 1.59D-09 XBig12= 3.93D-03 8.89D-03. 60 vectors produced by pass 5 Test12= 2.76D-14 1.59D-09 XBig12= 2.05D-05 5.58D-04. 58 vectors produced by pass 6 Test12= 2.76D-14 1.59D-09 XBig12= 7.91D-08 2.94D-05. 34 vectors produced by pass 7 Test12= 2.76D-14 1.59D-09 XBig12= 2.25D-10 1.16D-06. 3 vectors produced by pass 8 Test12= 2.76D-14 1.59D-09 XBig12= 7.96D-13 7.97D-08. 2 vectors produced by pass 9 Test12= 2.76D-14 1.59D-09 XBig12= 3.74D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 457 with 63 vectors. Isotropic polarizability for W= 0.000000 168.84 Bohr**3. 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-0.0005 -0.0000 -214.1552 -456.4780 -111.2297 -0.0055 -0.0023 -0.2629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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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) 0 2-A -568.8759053 0.949092 0. 0.759905 2.272E-9 1.062E-4 0.1376103 0.1477677 45.3557869,-0.0319736,-45.3238133,37.1759812,0.2092642,0.0052562 C01 [X(C12H6N2)] 0.3459505 0.203832 0.0009367 0.2255428 0.0185851 0.0001069 0.7037022 0.8578974 0.000587 -0.0016936 -0.0017252 0.1816042 0.4081977 0.1348328 0.0003235 -0.1192432 -0.2640122 0.0008556 0.001018 0.0017312 0.2093916 -1.0552023 -0.6071145 -0.0026926 -0.5221154 -0.1711841 -0.0007466 -0.0029672 -0.0011012 0.206999 -0.9967835 -0.4688985 -0.0027738 -0.2363733 -0.00765 -0.0002579 -0.0033493 -0.0010275 0.1897387 0.1449131 -1.0508669 0.0025271 0.1391673 0.1881749 0.0005667 -0.0006486 -0.0034366 0.2256702 0.2897778 1.0114494 -0.0021313 0.3268057 0.2145969 0.0008641 -0.0003342 0.0031458 0.1233278 0.6320141 0.0665188 0.0016804 0.5776804 -0.4215265 0.0032979 0.0003028 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0.000008368 0.000012626 -0.000005233 0.000016558 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.8044,1.673,-.0019;.8689,.6715,-.0025;-.5128,.4635,-.0067;-2.4613,-.7152,-.0102;-3.1659,-1.9598,-.0092;-4.6126,-1.9793,-.014;-5.3435,-.7931,-.0197;-4.6694,.4674,-.0208;-3.2171,.5245,-.0161;-1.2653,1.7209,-.0126;-.505,2.9187,-.0132;.8363,2.6233,-.0078;2.9044,1.6805,.0018;-2.5974,-2.8924,-.0048;-5.1233,-2.9426,-.0131;-6.433,-.8153,-.0233;-5.2286,1.4059,-.0252;-.9179,3.9325,-.0174;-1.1242,-.7353,-.0057;-2.6257,1.7062,-.0173; Gaussian 16 28-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 54 C1[X(C12H6N2)] 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.8044,1.673,-.0019;.8689,.6715,-.0025;-.5128,.4635,-.0067;-2.4613,-.7152,-.0102;-3.1659,-1.9598,-.0092;-4.6126,-1.9793,-.014;-5.3435,-.7931,-.0197;-4.6694,.4674,-.0208;-3.2171,.5245,-.0161;-1.2653,1.7209,-.0126;-.505,2.9187,-.0132;.8363,2.6233,-.0078;2.9044,1.6805,.0018;-2.5974,-2.8924,-.0048;-5.1233,-2.9426,-.0131;-6.433,-.8153,-.0233;-5.2286,1.4059,-.0252;-.9179,3.9325,-.0174;-1.1242,-.7353,-.0057;-2.6257,1.7062,-.0174; chk=phenazine-H2.a2.q3.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 phenazine-H2.a2.q3.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2.a2.q3.m2.chk" Charge = 3 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 45 44 748.2595621915 20 20 20 1.00e+00 60 F 0.000000 1.370424 0.000000 2.613896 1.397309 0.000000 4.888714 3.607375 2.277233 0.000000 6.156388 4.817013 3.593211 1.430201 0.000000 7.383625 6.088877 4.772406 2.495270 1.446856 0.000000 7.561389 6.382742 4.991455 2.883285 2.470396 1.393242 0.000000 6.585141 5.542102 4.156607 2.504916 2.855149 2.447407 1.429497 0.000000 5.151165 4.088641 2.704948 1.451943 2.484805 2.866478 2.501576 1.453466 0.000000 3.070129 2.378292 1.465413 2.713873 4.142454 4.989632 4.790844 3.627558 2.289282 0.000000 2.623981 2.633886 2.455193 4.126995 5.556955 6.392418 6.098257 4.832288 3.617655 1.418682 0.000000 1.356605 1.952035 2.546532 4.692496 6.084588 7.132667 7.061306 5.912762 4.564516 2.287154 1.373449 0.000000 1.100033 2.271891 3.627517 5.876263 7.078220 8.360689 8.610904 7.670400 6.229720 4.169956 3.627286 2.272861 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0.39707 0.40031 0.40185 0.41709 0.42576 0.42865 0.42987 0.44142 0.44414 0.45100 0.47075 0.48440 0.48509 0.49141 0.49431 0.51710 0.52667 0.53330 0.53491 0.53626 0.55050 0.55628 0.55938 0.57277 0.58673 0.59379 0.61538 0.62707 0.65089 0.65920 0.65970 0.67779 0.68488 0.68983 0.69157 0.71586 0.72496 0.73028 0.74220 0.75043 0.76529 0.77355 0.78696 0.81189 0.81403 0.81738 0.82035 0.84243 0.84423 0.85100 0.85669 0.87109 0.87755 0.88083 0.89220 0.90010 0.91190 0.92001 0.92042 0.92958 0.94157 0.94851 0.94879 0.96682 0.97587 0.97890 0.98719 0.99245 0.99723 1.01505 1.02602 1.03129 1.03688 1.04106 1.05012 1.06069 1.06551 1.07729 1.08422 1.08522 1.08869 1.10404 1.11116 1.11699 1.14560 1.15363 1.15960 1.16936 1.18363 1.20609 1.22230 1.23743 1.24734 1.25701 1.25950 1.26299 1.27650 1.29835 1.31108 1.32553 1.33825 1.34696 1.35978 1.38614 1.40969 1.41407 1.42318 1.45114 1.45483 1.45721 1.47724 1.48355 1.49582 1.50221 1.52091 1.53056 1.53279 1.53894 1.55543 1.55628 1.57470 1.59587 1.59907 1.60444 1.63345 1.66241 1.66793 1.67649 1.71414 1.73039 1.74309 1.76549 1.76785 1.78022 1.78656 1.82007 1.83799 1.85711 1.86379 1.88819 1.91222 1.92522 1.92917 1.94236 1.96354 1.97524 2.01884 2.04079 2.04719 2.06319 2.07685 2.09917 2.10243 2.11403 2.12857 2.13107 2.14748 2.15630 2.16882 2.19464 2.21333 2.22899 2.24080 2.24231 2.24820 2.25745 2.26711 2.27415 2.28953 2.29969 2.31285 2.31935 2.32375 2.33910 2.34640 2.36069 2.36984 2.38007 2.38217 2.38771 2.40975 2.42277 2.42841 2.43359 2.45854 2.46051 2.46937 2.48996 2.49895 2.51133 2.52771 2.54148 2.54741 2.56314 2.56419 2.57408 2.58238 2.58689 2.61529 2.61947 2.62521 2.63071 2.64107 2.64154 2.65080 2.67797 2.70492 2.73067 2.74531 2.75274 2.76194 2.76261 2.78074 2.79014 2.79749 2.80245 2.81551 2.82630 2.83327 2.85292 2.86706 2.87636 2.88253 2.89360 2.90631 2.90930 2.94104 2.94937 2.95359 2.95986 2.99386 3.00744 3.03911 3.04112 3.04189 3.06128 3.07252 3.08519 3.09504 3.11027 3.13062 3.16374 3.17884 3.18187 3.18659 3.19568 3.21329 3.23733 3.26499 3.27383 3.27543 3.28606 3.29874 3.31405 3.32563 3.34911 3.38547 3.39245 3.40685 3.42586 3.46471 3.48274 3.49223 3.50357 3.53317 3.55948 3.56230 3.56641 3.58437 3.59195 3.62409 3.66382 3.67078 3.68495 3.69179 3.69378 3.71968 3.73880 3.75117 3.78045 3.79958 3.81947 3.83017 3.84605 3.84958 3.87515 3.91134 3.91732 3.93889 3.94645 3.97628 3.98164 4.01838 4.03109 4.03747 4.07950 4.10273 4.10502 4.12552 4.14058 4.16733 4.16930 4.19951 4.21691 4.22335 4.24340 4.25278 4.30407 4.31275 4.33506 4.37469 4.38900 4.40055 4.45131 4.46628 4.47146 4.48546 4.48680 4.52807 4.55892 4.61126 4.67712 4.72917 4.75718 4.84805 4.88519 4.96282 5.07231 5.12692 5.16183 5.23010 5.24270 5.25938 5.33343 5.38527 5.44341 5.60837 5.69494 5.79418 5.85737 6.00913 6.11795 6.36642 6.46947 6.49727 6.53913 6.56760 6.58631 6.64182 6.67280 6.68303 6.68803 6.69683 6.70981 6.72404 6.72885 6.74626 6.79397 6.85266 6.86306 6.87685 6.90646 6.93567 6.94782 6.95460 6.96354 6.98269 7.00037 7.01124 7.02624 7.03499 7.03826 7.07318 7.10672 7.11305 7.11838 7.13982 7.17919 7.18159 7.20210 7.28723 7.30321 7.31998 7.36744 7.40392 7.40729 7.43457 7.46392 7.56141 7.59534 7.61670 7.67145 7.67774 7.69977 7.77160 7.80606 7.80897 7.84182 7.85900 7.92532 7.93003 7.94424 7.94467 7.95942 7.96981 8.00468 8.04723 8.05577 8.12347 8.12988 8.22287 8.24937 8.25882 8.49344 8.75349 8.95825 9.05665 9.12755 9.18183 9.18469 9.32911 9.83566 9.89960 9.94006 10.06703 10.12858 10.22376 10.60835 10.71863 10.74541 11.15284 24.05054 24.36641 24.58006 24.64547 24.73096 24.86548 25.06453 25.08594 25.11106 25.31972 25.37034 25.39467 35.68571 35.85173 2-A. -0.0 -0.0 1.0 0.4655 0.885 0.0 0.885 -0.4655 0.0 -0.0862 -0.0062 0.0925 -11.572 -0.836 12.408 -4.129 -0.298 4.427 -3.86 -0.279 4.139 1 C 13 0.9863 0.165 1.0E-4 -1.0E-4 0.0 1.0 -0.165 0.9863 -0.0 -0.4734 -0.0772 0.5506 -63.525 -10.362 73.887 -22.667 -3.697 26.365 -21.19 -3.456 24.646 2 C 13 -1.0E-4 0.0 1.0 0.4052 0.9142 0.0 0.9142 -0.4052 1.0E-4 -0.0905 0.0264 0.064 -12.14 3.549 8.591 -4.332 1.266 3.065 -4.049 1.184 2.866 3 C 13 -0.0 0.0 1.0 0.5878 0.809 -0.0 0.809 -0.5878 0.0 -0.0333 0.0138 0.0196 -4.47 1.847 2.624 -1.595 0.659 0.936 -1.491 0.616 0.875 4 C 13 0.0 0.0 1.0 -0.0055 1.0 -0.0 1.0 0.0055 -0.0 -0.2014 0.0954 0.106 -27.024 12.805 14.219 -9.643 4.569 5.074 -9.014 4.271 4.743 5 C 13 -0.2604 0.9655 0.0 0.9655 0.2604 -0.0 0.0 0.0 1.0 -0.0424 -0.0385 0.0809 -5.692 -5.163 10.855 -2.031 -1.842 3.873 -1.898 -1.722 3.621 6 C 13 -0.0 -0.0 1.0 0.9043 0.4269 0.0 -0.4269 0.9043 0.0 -0.0799 0.0372 0.0427 -10.724 4.995 5.73 -3.827 1.782 2.044 -3.577 1.666 1.911 7 C 13 1.0E-4 -1.0E-4 1.0 0.3312 0.9436 0.0 0.9436 -0.3312 -1.0E-4 -0.2121 0.101 0.1111 -28.461 13.559 14.902 -10.155 4.838 5.317 -9.493 4.523 4.971 8 C 13 -1.0E-4 1.0E-4 1.0 0.5772 0.8166 -0.0 0.8166 -0.5772 1.0E-4 -0.0092 0.0034 0.0058 -1.241 0.46 0.781 -0.443 0.164 0.279 -0.414 0.154 0.26 9 C 13 0.5594 0.8289 -2.0E-4 1.0E-4 1.0E-4 1.0 0.8289 -0.5594 -0.0 -0.0444 -0.0318 0.0762 -5.955 -4.264 10.219 -2.125 -1.521 3.646 -1.987 -1.422 3.409 10 C 13 0.888 0.4598 -0.0 -0.4598 0.888 -0.0 -0.0 0.0 1.0 -0.0454 -0.0214 0.0668 -6.089 -2.87 8.959 -2.173 -1.024 3.197 -2.031 -0.957 2.988 11 C 13 -0.3415 0.9399 -0.0 -0.0 0.0 1.0 0.9399 0.3415 0.0 -0.3801 -0.0966 0.4767 -51.006 -12.965 63.972 -18.2 -4.626 22.827 -17.014 -4.325 21.339 12 C 13 -1.0E-4 0.0 1.0 0.3472 0.9378 0.0 0.9378 -0.3472 1.0E-4 -0.0113 -0.0029 0.0143 -6.056 -1.565 7.621 -2.161 -0.559 2.719 -2.02 -0.522 2.542 13 H 1 -0.015 0.9999 -0.0 0.0 0.0 1.0 0.9999 0.015 -0.0 -0.0143 -3.0E-4 0.0146 -7.643 -0.157 7.8 -2.727 -0.056 2.783 -2.549 -0.052 2.602 14 H 1 -0.648 0.7616 0.0 1.0E-4 0.0 1.0 0.7616 0.648 -0.0 -0.0043 0.0011 0.0032 -2.303 0.603 1.7 -0.822 0.215 0.607 -0.768 0.201 0.567 15 H 1 0.9878 -0.1558 -0.0 -0.0 -1.0E-4 1.0 0.1558 0.9878 1.0E-4 -0.0074 0.0012 0.0062 -3.967 0.641 3.326 -1.416 0.229 1.187 -1.323 0.214 1.11 16 H 1 0.0833 0.9965 1.0E-4 1.0E-4 -1.0E-4 1.0 0.9965 -0.0833 -1.0E-4 -0.0149 6.0E-4 0.0144 -7.976 0.31 7.667 -2.846 0.11 2.736 -2.661 0.103 2.557 17 H 1 0.9729 0.2311 1.0E-4 -2.0E-4 0.0 1.0 -0.2311 0.9729 -1.0E-4 -0.0104 -0.0085 0.0188 -5.534 -4.521 10.055 -1.975 -1.613 3.588 -1.846 -1.508 3.354 18 H 1 0.7932 -0.6089 -1.0E-4 0.6089 0.7932 2.0E-4 -1.0E-4 -2.0E-4 1.0 -0.0947 -0.0316 0.1263 -3.652 -1.219 4.871 -1.303 -0.435 1.738 -1.218 -0.407 1.625 19 N 14 1.0311 -0.0062 0.0007 1.0312 79.8364 -38.1150 -71.2523 -0.8681 0.0000 -0.0001 89.6800 -28.2714 -61.4087 -0.8681 0.0000 -0.0001 40.6891 11.4775 -0.0002 -9.4015 -27.0229 0.0148 -2.4865 -0.0461 0.0026 -0.0022 -248.4258 -445.2132 -68.4212 -138.6355 0.0051 39.5400 0.0002 -0.0004 -0.0000 -211.8532 -455.5534 -111.2676 -0.0054 -0.0022 -0.1844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BELVIS22 ZGHIDA 2020-01-28T00:00:00.000 0 phenazine-H2.a2.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-569.0282492 S2=0.963512 S2-1=0. S2A=0.760932 RMSD=6.060e-09 Dipole=0.3534576,0.1991272,0.0009638 Quadrupole=45.6495564,0.0055845,-45.6551409,37.4450992,0.2106986,0.0052052 PG=C01 [X(C12H6N2)] 0 1.8044306942 1.6729542718 -0.0019076066 0 0.8689137591 0.6715201714 -0.0024966687 0 -0.5128175721 0.4634968358 -0.006723544 0 -2.4612670259 -0.7151988004 -0.0102390857 0 -3.165927095 -1.9597585455 -0.0092127432 0 -4.6126434462 -1.9792951492 -0.0140359704 0 -5.3434824817 -0.7931395202 -0.0196771692 0 -4.6693992939 0.4674448424 -0.0207698351 0 -3.2170609197 0.5245104506 -0.0161204279 0 -1.2653043778 1.7209407753 -0.0126424272 0 -0.504972576 2.9186688401 -0.013211905 0 0.8363235163 2.6232757374 -0.0077963851 0 2.9044311221 1.6805481374 0.0018481574 0 -2.5973578357 -2.8924475477 -0.0047606027 0 -5.1233490112 -2.9425889314 -0.0131325709 0 -6.433016345 -0.8152584794 -0.0232707518 0 -5.2286366727 1.4058596509 -0.0251616669 0 -0.9179461123 3.9325067185 -0.0173566884 0 -1.1241531238 -0.735285046 -0.0056822685 0 -2.6257392027 1.7062399881 -0.0173498402