Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H2+.b2.q1.m4 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 44 47 240 (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 1 4 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;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2+.b2.q1.m4.gjf-169250/Gau-12057.inp" -scrdir="/temporal/zghida/phenazine-H2+.b2.q1.m4.gjf-169250/" chk=phenazine-H2+.b2.q1.m4.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+.b2.q1.m4 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 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 15 8 9 16 20 11 20 12 17 18 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.4328 1.3991 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 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 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 120.4489 120.7675 121.1578 118.0746 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 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 118.5802 120.9774 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 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 15 6 6 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 8 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.1018 -179.9786 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -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 -179.9844 -0.0673 179.8829 -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 -179.9366 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 240 A 240 A 434 240 741.0947449322 20 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01677 0.01681 0.01685 0.01685 0.01690 0.01695 0.01705 0.01917 0.01918 0.02001 0.02009 0.02088 0.02089 0.02215 0.02222 0.02356 0.02357 0.12078 0.16000 0.16000 0.16000 0.16021 0.16116 0.21239 0.22428 0.23163 0.23326 0.24119 0.24607 0.24729 0.25000 0.27642 0.33583 0.33630 0.33631 0.33672 0.33682 0.33771 0.34426 0.35731 0.38036 0.38738 0.40208 0.40704 0.41178 0.42136 0.43062 0.44788 0.46382 0.49235 0.49998 0.51328 0.51350 0.54507 -6.57898442e-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 2.60861 2.62467 2.67946 2.05212 2.74073 2.55175 2.70811 2.74073 2.52213 2.63032 2.05178 2.62467 2.05104 2.60861 2.67946 2.05212 2.55175 2.70811 2.52213 2.63032 2.05178 2.05104 2.22418 2.03332 2.15897 2.09089 2.07727 2.08130 2.12462 2.09629 2.06959 2.11730 2.09868 2.05842 2.12608 2.03663 2.11803 2.12852 2.22418 2.03332 2.15898 2.09089 2.07727 2.12462 2.08130 2.09629 2.11730 2.06959 2.09868 2.05842 2.12608 2.03663 2.12852 2.11803 2.04127 2.04127 -0.00000 3.14155 0.00000 -3.14159 -0.00002 -3.14159 -3.14158 0.00004 0.00005 -3.14158 -3.14158 -0.00002 -3.14154 0.00009 -0.00004 -3.14159 3.14155 -0.00000 -0.00003 -3.14158 3.14157 0.00001 3.14151 -0.00008 0.00005 -3.14156 -3.14158 -0.00001 0.00001 -3.14157 -0.00007 -3.14157 0.00008 -3.14155 3.14158 -0.00005 0.00006 -3.14150 -0.00004 3.14157 3.14158 0.00001 -0.00005 3.14151 0.00002 -3.14157 3.14159 0.00000 0.00009 0.00006 -0.00015 0.00002 0.00004 0.00005 0.00007 0.00004 -0.00001 -0.00007 0.00000 0.00006 0.00001 0.00009 -0.00015 0.00002 0.00005 0.00007 -0.00001 -0.00007 0.00000 0.00001 -0.00007 0.00006 -0.00012 0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00006 -0.00012 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 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 0.00001 -0.00016 -0.00034 0.00004 0.00010 0.00031 -0.00008 0.00010 -0.00019 0.00006 0.00001 -0.00016 0.00003 0.00001 -0.00034 0.00004 0.00031 -0.00008 -0.00019 0.00006 0.00001 0.00003 -0.00006 0.00016 -0.00057 0.00041 -0.00009 0.00030 -0.00020 0.00002 -0.00004 0.00002 -0.00003 -0.00017 0.00020 -0.00001 -0.00020 0.00021 -0.00006 0.00016 -0.00057 0.00041 -0.00009 -0.00020 0.00030 0.00002 0.00001 -0.00004 -0.00003 -0.00017 0.00020 -0.00001 0.00021 -0.00020 0.00019 0.00019 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00004 0.00006 0.00008 -0.00001 0.00006 -0.00002 0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 0.00004 0.00001 -0.00003 -0.00006 -0.00003 0.00000 -0.00002 0.00005 0.00005 0.00004 -0.00001 -0.00003 0.00006 0.00008 -0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00023 0.00028 -0.00022 0.00005 0.00010 -0.00014 0.00028 0.00009 0.00011 -0.00017 0.00001 0.00028 0.00001 0.00023 -0.00022 0.00005 -0.00014 0.00028 0.00011 -0.00016 0.00001 0.00001 -0.00015 0.00012 -0.00033 0.00021 0.00004 -0.00005 0.00001 -0.00009 -0.00002 0.00011 0.00009 0.00003 -0.00011 0.00000 0.00003 -0.00003 -0.00015 0.00012 -0.00033 0.00021 0.00004 0.00001 -0.00005 -0.00009 0.00011 -0.00002 0.00009 0.00003 -0.00011 0.00000 -0.00003 0.00003 -0.00012 -0.00012 -0.00001 0.00008 0.00000 0.00002 0.00006 -0.00002 -0.00002 -0.00010 -0.00011 -0.00001 -0.00002 0.00007 -0.00017 -0.00025 0.00011 -0.00006 0.00012 -0.00005 0.00008 -0.00001 0.00007 -0.00001 0.00022 0.00023 -0.00015 -0.00008 0.00002 0.00009 0.00001 -0.00006 0.00018 -0.00009 -0.00021 -0.00013 0.00005 0.00013 -0.00017 -0.00026 0.00010 0.00003 0.00001 -0.00006 0.00015 0.00024 -0.00005 -0.00006 0.00002 0.00001 0.00023 0.00012 -0.00056 0.00009 0.00020 0.00017 0.00020 0.00020 -0.00008 -0.00010 0.00002 0.00012 0.00005 0.00024 -0.00056 0.00009 0.00018 0.00020 -0.00008 -0.00010 0.00002 0.00005 -0.00021 0.00028 -0.00090 0.00061 -0.00006 0.00025 -0.00019 -0.00007 -0.00005 0.00012 0.00006 -0.00015 0.00009 -0.00001 -0.00017 0.00018 -0.00021 0.00028 -0.00090 0.00062 -0.00006 -0.00019 0.00025 -0.00007 0.00012 -0.00005 0.00006 -0.00015 0.00009 -0.00000 0.00018 -0.00017 0.00007 0.00007 0.00001 0.00006 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00007 -0.00008 -0.00002 -0.00003 0.00003 -0.00012 -0.00017 0.00010 -0.00000 0.00010 -0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00017 0.00017 -0.00011 -0.00007 -0.00001 0.00003 -0.00002 -0.00006 0.00016 -0.00004 -0.00016 -0.00009 0.00003 0.00010 -0.00011 -0.00019 0.00009 0.00004 0.00003 -0.00002 0.00011 0.00017 -0.00004 -0.00005 0.00001 -0.00000 2.60884 2.62479 2.67891 2.05221 2.74093 2.55192 2.70831 2.74093 2.52205 2.63022 2.05180 2.62479 2.05109 2.60884 2.67891 2.05221 2.55192 2.70831 2.52205 2.63022 2.05180 2.05109 2.22396 2.03361 2.15808 2.09150 2.07721 2.08155 2.12442 2.09622 2.06954 2.11743 2.09874 2.05827 2.12617 2.03663 2.11786 2.12870 2.22396 2.03361 2.15808 2.09150 2.07721 2.12442 2.08155 2.09622 2.11743 2.06954 2.09874 2.05827 2.12617 2.03663 2.12870 2.11785 2.04134 2.04134 0.00001 -3.14157 -0.00001 -3.14159 0.00001 3.14158 3.14159 -0.00002 -0.00004 3.14158 3.14158 0.00001 3.14153 -0.00008 0.00006 -3.14159 -3.14154 -0.00000 0.00001 3.14157 -3.14157 -0.00002 -3.14150 0.00009 -0.00006 3.14155 3.14159 0.00002 -0.00001 3.14156 0.00009 3.14157 -0.00008 3.14155 -3.14157 0.00005 -0.00006 3.14150 0.00004 -3.14158 -3.14157 -0.00001 0.00006 -3.14151 -0.00002 3.14156 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000038 0.000964 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.272430e-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 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 15 8 9 16 20 11 20 12 17 18 1.3804 1.3889 1.4179 1.0859 1.4503 1.3503 1.4331 1.4503 1.3347 1.3919 1.0858 1.3889 1.0854 1.3804 1.4179 1.0859 1.3503 1.4331 1.3347 1.3919 1.0858 1.0854 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 127.4359 116.5007 123.7001 119.7992 119.0187 119.2497 121.7315 120.1086 118.5788 121.3126 120.2456 117.9388 121.8156 116.6904 121.3541 121.9555 127.4359 116.5008 123.7002 119.799 119.0187 121.7315 119.2498 120.1087 121.3126 118.5788 120.2456 117.9388 121.8157 116.6904 121.9555 121.3541 116.9559 116.956 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 15 6 6 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 8 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 -0.0001 -180.0023 0.0002 -180.0 -0.0013 180.0004 180.0008 0.0025 0.0026 180.0005 180.0009 -0.0012 180.0032 0.0049 -0.0022 -179.9999 -180.0024 -0.0001 -0.0016 180.0005 -180.0014 0.0007 -180.0045 -0.0046 0.0029 180.0017 180.0005 -0.0007 0.0003 180.0015 -0.004 180.0013 0.0044 180.0024 -180.0007 -0.0027 0.0032 180.0052 -0.0025 -180.0014 -180.0005 0.0006 -0.0029 -180.0049 0.0011 180.0013 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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,-.7605,-.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;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 2.432177 1.364663 0.000000 2.151121 1.100477 2.179013 4.089942 5.054266 6.366797 6.904923 6.294062 4.887168 3.450361 3.909163 3.430723 0.000000 6.366960 5.054379 4.090050 2.179105 1.100457 2.151054 3.430697 3.909224 3.450530 4.887353 6.294227 6.905158 4.919486 0.000000 8.282146 7.090866 5.856757 3.438325 2.148625 1.099996 2.178109 3.402773 3.919669 6.151709 7.565841 8.492856 7.187572 2.499822 0.000000 6.904831 6.294000 4.887164 3.450460 3.909220 3.430726 2.151091 1.100455 2.179042 4.089920 5.054090 6.366707 7.020966 5.009569 4.320496 0.000000 3.430716 3.909167 3.450463 4.887161 6.294043 6.904815 6.366564 5.053996 4.089761 2.178994 1.100482 2.151193 5.009535 7.021068 8.004713 4.919041 0.000000 2.177927 3.402686 3.919746 6.151829 7.566021 8.492939 8.282240 7.090980 5.856887 3.438455 2.148865 1.100014 4.320364 8.005078 9.558336 7.187651 2.500310 0.000000 3.714613 2.473359 1.399130 1.399097 2.473328 3.714530 4.219003 3.741910 2.442978 2.443031 3.741978 4.219151 2.694930 2.695002 4.618517 4.617881 4.617901 5.318853 0.000000 4.218957 3.741848 2.442982 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 1.399139 2.473263 3.714540 4.617852 4.618002 5.318737 2.694862 2.694745 4.618690 2.807175 0.000000 C12H6N2(1+,4) 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:3.6301,-.8071,.0036;2.4361,-1.4679,.0017;1.1986,-.7457,-.0004;-1.2357,-.6826,-.0021;-2.5089,-1.3399,-.0028;-3.667,-.6181,.002;-3.63,.8072,.0044;-2.4361,1.468,.0019;-1.1986,.7457,-.0018;1.2357,.6825,-.002;2.5088,1.3399,-.0012;3.667,.6182,.0013;2.394,-2.5676,.0038;-2.5239,-2.4402,-.0042;-4.6462,-1.1193,.0039;-2.3939,2.5676,.0018;2.5235,2.4402,-.003;4.6463,1.1192,.0029;-.0364,-1.4032,-.0021;.0364,1.4031,-.0027; 2.2266743 0.4715776 0.3891599 -14.54532 -14.54532 -10.42484 -10.42483 -10.42004 -10.42003 -10.41597 -10.41596 -10.39733 -10.39733 -10.39361 -10.39360 -10.38801 -10.38801 -1.14003 -1.06750 -1.05307 -1.02403 -0.94923 -0.93673 -0.92560 -0.85941 -0.81516 -0.78503 -0.77971 -0.73487 -0.71185 -0.67379 -0.66041 -0.63811 -0.62366 -0.61457 -0.60964 -0.60874 -0.60592 -0.55783 -0.54673 -0.54219 -0.51888 -0.50800 -0.47195 -0.45338 -0.44579 -0.44256 -0.43476 -0.42069 -0.41499 -0.28555 -0.20184 -0.18781 -0.16677 -0.13648 -0.04416 -0.03794 -0.03610 -0.00818 -0.00225 0.01355 0.01786 0.02151 0.03049 0.05885 0.06161 0.10103 0.10303 0.11769 0.14257 0.14914 0.17991 0.18879 0.22715 0.24270 0.26518 0.31336 0.31908 0.31955 0.32834 0.33760 0.34286 0.35571 0.36709 0.38518 0.39905 0.40368 0.41005 0.41779 0.41928 0.42051 0.42714 0.43050 0.43705 0.45303 0.45549 0.46524 0.46728 0.47588 0.48999 0.51211 0.54606 0.54782 0.55064 0.58377 0.63414 0.64511 0.64739 0.65633 0.65810 0.65848 0.67730 0.68431 0.69223 0.70551 0.70899 0.72663 0.74137 0.77349 0.79680 0.81692 0.81965 0.87937 0.88751 0.88796 0.91513 0.94588 0.95761 0.98636 1.03420 1.03892 1.03972 1.05292 1.06792 1.11353 1.14373 1.15769 1.16208 1.16903 1.17614 1.21633 1.22151 1.22532 1.26260 1.26723 1.26908 1.27986 1.30707 1.38612 1.47819 1.47900 1.52502 1.53327 1.54649 1.57103 1.59343 1.61481 1.62312 1.63086 1.63123 1.65496 1.66846 1.68173 1.70597 1.70774 1.72506 1.74227 1.74241 1.76842 1.78630 1.82258 1.85452 1.87984 1.88319 1.88435 1.92363 1.95522 1.99504 1.99834 2.03996 2.04242 2.05066 2.09326 2.11390 2.12665 2.12838 2.13125 2.15620 2.20024 2.22107 2.24185 2.25389 2.27388 2.28176 2.28978 2.29793 2.32464 2.32515 2.36773 2.38700 2.38835 2.39848 2.42538 2.44586 2.45982 2.48296 2.49356 2.49482 2.52969 2.54214 2.56792 2.60088 2.61377 2.62424 2.72099 2.77980 2.82729 2.87061 2.89325 2.95342 2.95367 3.06129 3.07640 3.12054 3.21422 3.23304 3.24542 3.50281 3.52815 3.80529 3.88613 3.89483 3.93591 3.96795 3.96914 3.99104 4.19570 4.22302 4.24643 4.26338 4.42492 4.56159 4.64932 -14.54121 -14.54121 -10.42443 -10.42442 -10.42106 -10.42105 -10.39861 -10.39861 -10.39500 -10.39500 -10.39008 -10.39008 -10.38770 -10.38769 -1.13399 -1.05819 -1.04303 -1.00793 -0.93829 -0.92890 -0.90789 -0.85025 -0.80252 -0.77868 -0.77104 -0.72650 -0.69868 -0.66623 -0.65288 -0.62897 -0.61069 -0.60857 -0.60108 -0.59922 -0.59358 -0.54464 -0.53949 -0.53448 -0.49833 -0.48468 -0.46655 -0.42920 -0.42720 -0.42265 -0.35468 -0.26614 -0.26482 -0.26168 -0.19129 -0.17068 -0.15075 -0.11385 -0.03894 -0.03388 -0.01787 -0.00423 0.00127 0.02370 0.02488 0.02528 0.03494 0.06194 0.07136 0.10741 0.10780 0.12371 0.15313 0.15935 0.19478 0.19703 0.23142 0.25103 0.27759 0.31719 0.32615 0.33232 0.33843 0.35094 0.35916 0.36521 0.37257 0.39790 0.40482 0.41192 0.42062 0.42377 0.42962 0.43329 0.44091 0.44493 0.45901 0.46091 0.46975 0.47725 0.49037 0.49039 0.49971 0.52119 0.55405 0.56002 0.56190 0.59281 0.64702 0.64956 0.65127 0.65989 0.66346 0.66366 0.68176 0.68962 0.69598 0.70853 0.71434 0.72975 0.74997 0.78265 0.80116 0.82445 0.83160 0.88412 0.89546 0.89717 0.92139 0.95018 0.96435 0.99287 1.03820 1.04551 1.04658 1.05921 1.07564 1.12134 1.15660 1.16885 1.17035 1.17281 1.18763 1.22467 1.23025 1.23309 1.26806 1.28545 1.30842 1.30969 1.31087 1.39381 1.49422 1.49915 1.52947 1.54071 1.55373 1.57720 1.60261 1.61822 1.63073 1.64613 1.65147 1.66983 1.68384 1.69242 1.71254 1.71672 1.73837 1.75060 1.75699 1.77552 1.79637 1.83397 1.86746 1.89106 1.90625 1.91763 1.92382 1.97085 2.00562 2.01117 2.04330 2.04685 2.06136 2.10428 2.12335 2.13425 2.14527 2.15049 2.16593 2.20770 2.22604 2.25553 2.25924 2.28040 2.29300 2.29727 2.30312 2.33213 2.33390 2.37722 2.39464 2.39476 2.41595 2.43551 2.45162 2.47007 2.49039 2.49782 2.50163 2.53562 2.54907 2.57280 2.61642 2.62224 2.63501 2.72602 2.79508 2.83409 2.87687 2.90113 2.96069 2.96237 3.06466 3.07980 3.12557 3.21967 3.23813 3.25050 3.51087 3.53663 3.81362 3.90121 3.91445 3.95068 3.97316 3.98004 3.99720 4.20903 4.23464 4.25228 4.26702 4.43253 4.56910 4.65512 4-A. 0.0001 0.0001 0.0060 0.0060 -22.1723 -62.7384 -77.3442 3.9168 0.0018 -0.0020 31.9126 -8.6534 -23.2592 3.9168 0.0018 -0.0020 0.0085 0.0014 -0.0132 -0.0035 -0.0040 0.1340 -0.0002 -0.0001 0.0177 -0.0425 -2087.5308 -584.0020 -75.8221 143.9315 -0.0754 6.3833 -0.0264 0.0026 -0.0039 -447.4393 -513.0694 -129.3409 -0.0267 0.0436 1.1027 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:1.5349,1.6788,-.0026;.9346,.4358,-.0014;-.4831,.4178,-.0064;-2.4621,-.7321,-.0104;-3.1818,-1.9713,-.0096;-4.5737,-1.9737,-.0146;-5.1997,-.7339,-.0203;-4.5994,.5092,-.0215;-3.1817,.5272,-.0164;-1.2027,1.6771,-.0124;-.483,2.9163,-.0132;.9089,2.9187,-.0083;1.4862,-.4997,.0031;-2.6079,-2.8929,-.0051;-5.1369,-2.9015,-.0142;-5.151,1.4446,-.026;-1.0569,3.8379,-.0178;1.4721,3.8465,-.0088;-1.128,-.7686,-.0054;-2.5368,1.7136,-.0172; 0.000000 1.380415 0.000000 2.379654 1.417910 0.000000 4.667850 3.591927 2.288799 0.000000 5.964176 4.768600 3.604287 1.433072 0.000000 7.117358 6.012319 4.738392 2.449608 1.391904 0.000000 7.153782 6.244895 4.855158 2.737613 2.367105 1.388915 0.000000 6.244895 5.534612 4.117342 2.471656 2.857044 2.483054 1.380415 0.000000 4.855158 4.117342 2.700746 1.450334 2.498483 2.862208 2.379654 1.417911 0.000000 2.737612 2.471655 1.450332 2.718475 4.150619 4.969109 4.667850 3.591927 2.288799 0.000000 2.367104 2.857044 2.498483 4.150620 5.583240 6.375458 5.964176 4.768600 3.604286 1.433072 0.000000 1.388915 2.483055 2.862208 4.969109 6.375458 7.348139 7.117358 6.012319 4.738391 2.449608 1.391904 0.000000 2.179054 1.085935 2.172585 3.955165 4.894531 6.236650 6.690043 6.168741 4.779492 3.459534 3.942907 3.466760 0.000000 6.169588 4.861042 3.933897 2.165778 1.085757 2.170187 3.373350 3.942239 3.467922 4.781157 6.185663 6.792855 4.742275 0.000000 8.092768 6.928295 5.716247 3.443975 2.165075 1.085364 2.168593 3.452836 3.947016 6.036678 7.450243 8.392077 7.045173 2.529049 0.000000 6.690041 6.168740 4.779491 3.459534 3.942907 3.466761 2.179055 1.085935 2.172584 3.955164 4.894529 6.236648 6.916162 5.028170 4.346216 0.000000 3.373350 3.942239 3.467921 4.781157 6.185662 6.792853 6.169587 4.861041 3.933896 2.165778 1.085757 2.170187 5.028170 6.907243 7.878217 4.742272 0.000000 2.168594 3.452837 3.947016 6.036678 7.450244 8.392077 8.092768 6.928295 5.716246 3.443975 2.165075 1.085364 4.346216 7.878218 9.445358 7.045171 2.529049 0.000000 3.616757 2.388496 1.350328 1.334655 2.380106 3.650430 4.071915 3.699213 2.428324 2.446809 3.740924 4.212489 2.627973 2.588998 4.541024 4.591681 4.607084 5.297134 0.000000 4.071915 3.699213 2.428323 2.446809 3.740923 4.212488 3.616757 2.388496 1.350327 1.334655 2.380106 3.650430 4.591681 4.607084 5.297133 2.627972 2.588997 4.541023 2.854164 0.000000 C12H6N2(1+,4) 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:3.4874,-.7951,0;2.3125,-1.5199,0;1.1078,-.7721,0;-1.1789,-.6765,0;-2.4524,-1.3337,0;-3.6269,-.5867,0;-3.4874,.7951,0;-2.3125,1.5199,0;-1.1078,.7721,0;1.1789,.6765,0;2.4524,1.3337,0;3.6269,.5867,-.0001;2.2741,-2.6052,0;-2.4645,-2.4194,0;-4.6009,-1.0658,0;-2.2741,2.6052,0;2.4645,2.4194,0;4.6009,1.0658,-.0001;-.0741,-1.4252,.0001;.0741,1.4252,.0001; 2.1841201 0.5010139 0.4075307 3.7782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 0.47047 0.03572 0.03734 -0.01428 0.05136 0.01450 0.47046 0.03571 0.03735 -0.01427 0.05136 0.01450 0.01036 0.00076 0.00778 0.01036 0.00077 0.00778 0.04404 0.04404 176.29943 13.38578 13.99225 -5.35016 19.24440 5.43249 176.29678 13.38149 13.99473 -5.34921 19.24662 5.43235 15.43300 1.13886 11.58731 15.43449 1.14007 11.59248 4.74347 4.74359 62.90802 4.77638 4.99278 -1.90907 6.86688 1.93845 62.90707 4.77485 4.99367 -1.90873 6.86767 1.93840 5.50688 0.40638 4.13464 5.50741 0.40680 4.13648 1.69259 1.69263 58.80716 4.46501 4.66731 -1.78462 6.41924 1.81209 58.80628 4.46359 4.66814 -1.78431 6.41998 1.81204 5.14790 0.37988 3.86511 5.14839 0.38028 3.86683 1.58225 1.58229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.486438 0.003145 0.067598 0.053495 -0.081540 -0.018636 0.486411 0.003186 0.067596 0.053487 -0.081555 -0.018625 -0.004286 -0.012639 0.000243 -0.004280 -0.012640 0.000244 -0.190668 -0.190647 -0.170456 -0.102273 0.016122 0.026803 -0.096805 0.090602 -0.170450 -0.102244 0.016120 0.026793 -0.096834 0.090596 0.021231 0.021562 0.016237 0.021225 0.021564 0.016239 -0.218701 -0.218682 -0.315981 0.099128 -0.083720 -0.080298 0.178345 -0.071966 -0.315961 0.099059 -0.083717 -0.080280 0.178389 -0.071971 -0.016945 -0.008923 -0.016480 -0.016945 -0.008924 -0.016483 0.409369 0.409329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.635431 0.034589 -0.040298 -0.011253 -0.042144 -0.035128 -0.635439 0.034585 -0.040304 -0.011251 -0.042140 -0.035128 0.020185 -0.001703 0.013437 0.020187 -0.001709 0.013442 -0.005680 -0.005683 0.002351 -0.000188 0.000178 0.000003 0.000290 -0.000230 -0.003196 0.000466 -0.000140 0.000062 -0.000277 0.000171 -0.000010 0.000007 -0.000019 -0.000015 -0.000009 0.000010 -0.000777 0.000100 -0.001459 0.000340 -0.000106 0.000036 -0.000553 0.000400 0.001886 -0.000138 0.000039 -0.000050 0.000386 -0.000382 -0.000011 0.000059 0.000019 -0.000065 -0.000061 -0.000018 -0.001062 0.001381 0.52 0.8542 1.0E-4 -0.002 0.0011 1.0 0.8542 -0.52 0.0023 -0.5573 -0.316 0.8733 -74.785 -42.403 117.188 -26.685 -15.13 41.816 -24.946 -14.144 39.09 1 C 13 -0.2863 0.9581 -0.0018 0.9581 0.2863 0.001 -0.0014 0.0014 1.0 -0.1126 0.0135 0.0991 -15.111 1.809 13.302 -5.392 0.645 4.747 -5.041 0.603 4.437 2 C 13 -0.001 7.0E-4 1.0 0.4805 0.877 -1.0E-4 0.877 -0.4805 0.0012 -0.0837 -0.006 0.0897 -11.234 -0.799 12.034 -4.009 -0.285 4.294 -3.747 -0.267 4.014 3 C 13 -0.0 -3.0E-4 1.0 0.3431 0.9393 3.0E-4 0.9393 -0.3431 -1.0E-4 -0.0803 0.0227 0.0576 -10.775 3.045 7.73 -3.845 1.087 2.758 -3.594 1.016 2.579 4 C 13 0.641 0.7675 8.0E-4 0.7675 -0.641 -0.0026 0.0015 -0.0022 1.0 -0.132 -0.0463 0.1783 -17.713 -6.219 23.932 -6.321 -2.219 8.54 -5.909 -2.074 7.983 5 C 13 0.0031 -0.0018 1.0 0.9594 0.2819 -0.0025 -0.2819 0.9594 0.0026 -0.072 -0.029 0.1009 -9.657 -3.886 13.543 -3.446 -1.387 4.832 -3.221 -1.296 4.517 6 C 13 0.52 0.8542 2.0E-4 0.0026 -0.0018 1.0 0.8541 -0.52 -0.0031 -0.5573 -0.316 0.8733 -74.786 -42.401 117.187 -26.686 -15.13 41.815 -24.946 -14.143 39.089 7 C 13 -0.2863 0.9582 0.0013 0.9581 0.2863 -0.0048 0.0049 2.0E-4 1.0 -0.1126 0.0135 0.0991 -15.107 1.814 13.293 -5.39 0.647 4.743 -5.039 0.605 4.434 8 C 13 9.0E-4 -0.0 1.0 0.4805 0.877 -4.0E-4 0.877 -0.4805 -8.0E-4 -0.0837 -0.006 0.0897 -11.234 -0.8 12.034 -4.009 -0.286 4.294 -3.747 -0.267 4.014 9 C 13 -4.0E-4 4.0E-4 1.0 0.3431 0.9393 -2.0E-4 0.9393 -0.3431 5.0E-4 -0.0803 0.0227 0.0576 -10.773 3.044 7.729 -3.844 1.086 2.758 -3.593 1.015 2.578 10 C 13 0.6409 0.7676 -4.0E-4 0.7676 -0.6409 0.002 -0.0013 0.0016 1.0 -0.132 -0.0464 0.1784 -17.716 -6.222 23.938 -6.322 -2.22 8.542 -5.909 -2.075 7.985 11 C 13 -0.0019 0.0019 1.0 0.9594 0.2819 0.0013 -0.2819 0.9594 -0.0024 -0.072 -0.0289 0.1009 -9.658 -3.884 13.542 -3.446 -1.386 4.832 -3.222 -1.296 4.517 12 C 13 0.0021 -8.0E-4 1.0 0.8759 -0.4825 -0.0023 0.4825 0.8759 -3.0E-4 -0.0169 -0.0154 0.0324 -9.041 -8.22 17.261 -3.226 -2.933 6.159 -3.016 -2.742 5.758 13 H 1 0.9988 0.0496 -0.0027 0.0028 -0.0018 1.0 -0.0496 0.9988 0.0019 -0.0127 -0.0089 0.0216 -6.789 -4.761 11.55 -2.422 -1.699 4.121 -2.265 -1.588 3.853 14 H 1 0.0024 -0.0015 1.0 0.8693 -0.4942 -0.0028 0.4943 0.8693 2.0E-4 -0.0165 -0.0074 0.0239 -8.793 -3.947 12.74 -3.138 -1.408 4.546 -2.933 -1.316 4.249 15 H 1 -0.0096 0.0068 0.9999 0.8758 -0.4826 0.0117 0.4827 0.8758 -0.0013 -0.0169 -0.0154 0.0323 -9.041 -8.219 17.26 -3.226 -2.933 6.159 -3.016 -2.742 5.757 16 H 1 0.9988 0.0498 0.0031 -0.0032 0.0018 1.0 -0.0498 0.9988 -0.002 -0.0127 -0.0089 0.0216 -6.79 -4.761 11.551 -2.423 -1.699 4.122 -2.265 -1.588 3.853 17 H 1 -0.0016 0.0012 1.0 0.8693 -0.4943 0.0019 0.4943 0.8693 -3.0E-4 -0.0165 -0.0074 0.0239 -8.795 -3.948 12.742 -3.138 -1.409 4.547 -2.934 -1.317 4.25 18 H 1 0.1914 0.9815 0.0019 0.9815 -0.1914 9.0E-4 -0.0013 -0.0017 1.0 -0.2198 -0.1896 0.4094 -8.478 -7.311 15.789 -3.025 -2.609 5.634 -2.828 -2.439 5.266 19 N 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 7 7 -0.035654747 0.025687975 -0.000377249 0.005545503 -0.039547411 0.000302718 -0.029628407 -0.027618890 -0.000213211 0.046243435 0.011677235 -0.000037633 0.036488640 -0.006459692 0.000329355 -0.049606767 -0.002206981 -0.000072750 0.035652555 -0.025731757 0.000073560 -0.005512169 0.039527159 -0.000264684 0.029618749 0.027614851 0.000180541 -0.046281458 -0.011676898 -0.000086485 -0.036462262 0.006497949 -0.000279523 0.049596196 0.002216214 0.000388787 -0.005479759 0.005760663 -0.000109473 -0.005272805 0.007969608 -0.000060043 0.006976885 0.006210219 -0.000044244 0.005475971 -0.005748897 0.000083142 0.005295549 -0.007973261 0.000077179 -0.007013386 -0.006200764 -0.000068738 -0.011762953 0.009622312 0.000036981 0.011781229 -0.009619632 0.000141770 0.049606767 0.019793912 3.7775 3.7784 3.7787 12 -569.950676610 3.7789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 0.37893 0.02699 0.03840 -0.01191 0.06230 0.00253 0.37893 0.02699 0.03840 -0.01191 0.06230 0.00253 0.00888 0.00079 0.01091 0.00888 0.00079 0.01091 0.03555 0.03555 141.99579 10.11299 14.38940 -4.46248 23.34489 0.94816 141.99580 10.11298 14.38943 -4.46246 23.34489 0.94816 13.23774 1.18013 16.24921 13.23778 1.18014 16.24922 3.82915 3.82915 50.66763 3.60857 5.13449 -1.59232 8.33004 0.33833 50.66763 3.60856 5.13451 -1.59232 8.33004 0.33833 4.72356 0.42110 5.79812 4.72357 0.42110 5.79812 1.36634 1.36634 47.36470 3.37333 4.79979 -1.48852 7.78702 0.31627 47.36470 3.37333 4.79980 -1.48852 7.78702 0.31627 4.41564 0.39365 5.42015 4.41565 0.39365 5.42016 1.27727 1.27727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.489432 -0.005083 0.065942 0.045238 -0.093738 -0.001989 0.489432 -0.005083 0.065942 0.045238 -0.093737 -0.001989 -0.006070 -0.015614 0.000226 -0.006070 -0.015614 0.000226 -0.135179 -0.135179 -0.167152 -0.102588 0.007080 0.019324 -0.111311 0.103340 -0.167152 -0.102588 0.007080 0.019323 -0.111311 0.103341 0.022551 0.024941 0.016021 0.022551 0.024941 0.016021 -0.169338 -0.169338 -0.322280 0.107671 -0.073022 -0.064561 0.205049 -0.101351 -0.322280 0.107671 -0.073022 -0.064561 0.205048 -0.101351 -0.016480 -0.009327 -0.016248 -0.016480 -0.009327 -0.016248 0.304517 0.304516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.680287 0.036406 -0.038186 -0.011649 -0.046212 -0.023199 -0.680287 0.036406 -0.038187 -0.011649 -0.046211 -0.023199 0.020049 -0.000891 0.012740 0.020049 -0.000891 0.012740 -0.003308 -0.003308 -0.000024 0.000004 -0.000002 0.000005 -0.000012 -0.000001 0.000023 -0.000007 0.000007 -0.000005 0.000017 -0.000003 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 0.000001 0.000021 -0.000005 0.000001 -0.000001 -0.000008 0.000006 -0.000004 0.000003 -0.000003 0.000001 0.000006 -0.000002 -0.000000 0.000000 0.000000 0.000001 0.000000 -0.000001 0.000016 -0.000019 PT4415.600S 2020-01-27T23:00:18.000 -14.53571 -14.53570 -10.41834 -10.41834 -10.41511 -10.41511 -10.40962 -10.40962 -10.39614 -10.39614 -10.39489 -10.39489 -10.38431 -10.38431 -1.16559 -1.09961 -1.05314 -1.02501 -0.95359 -0.93774 -0.92174 -0.85878 -0.81986 -0.79340 -0.78077 -0.73727 -0.71498 -0.68076 -0.66356 -0.63679 -0.62270 -0.62189 -0.62098 -0.61233 -0.60548 -0.55739 -0.55711 -0.55457 -0.53542 -0.50965 -0.48839 -0.45259 -0.43415 -0.43201 -0.42408 -0.41586 -0.41077 -0.27947 -0.19847 -0.19087 -0.16672 -0.12602 -0.03607 -0.03090 -0.03087 -0.00583 0.00147 0.01965 0.02530 0.02851 0.04410 0.05486 0.07998 0.10174 0.12198 0.13874 0.15224 0.15349 0.18086 0.19534 0.20833 0.26573 0.27616 0.31634 0.32617 0.32948 0.32998 0.34345 0.34679 0.35879 0.36789 0.39429 0.39733 0.40669 0.40821 0.41035 0.42056 0.42199 0.43041 0.43681 0.45344 0.45376 0.46078 0.46148 0.46694 0.48994 0.50116 0.51487 0.54948 0.56240 0.56448 0.58063 0.62308 0.63718 0.65568 0.66211 0.66321 0.66788 0.67518 0.68033 0.69805 0.70657 0.70779 0.73804 0.73992 0.77037 0.80847 0.81366 0.83117 0.87669 0.88254 0.90116 0.92150 0.96275 0.96361 0.97061 1.02777 1.03757 1.06423 1.07192 1.09379 1.13143 1.14935 1.16103 1.16871 1.17364 1.17509 1.20139 1.20294 1.20482 1.26432 1.27732 1.29626 1.29958 1.30716 1.37457 1.48770 1.52206 1.53157 1.54211 1.57214 1.59555 1.60021 1.60964 1.62048 1.63401 1.63822 1.65770 1.69178 1.69891 1.72022 1.73044 1.73909 1.74877 1.76527 1.77992 1.79941 1.83964 1.86693 1.86969 1.86979 1.89272 1.96883 1.97086 1.99975 2.03078 2.04661 2.05162 2.07532 2.08071 2.13199 2.13920 2.14532 2.15641 2.16366 2.22464 2.23396 2.25043 2.28075 2.28910 2.30065 2.32089 2.32416 2.34476 2.35272 2.38151 2.38749 2.39806 2.44978 2.45951 2.47224 2.47899 2.48433 2.50529 2.51493 2.54452 2.58199 2.58738 2.61500 2.63955 2.67696 2.71730 2.82816 2.83818 2.86647 2.92817 2.96884 2.99627 3.09531 3.10570 3.13631 3.26711 3.27327 3.33278 3.52060 3.56868 3.83330 3.88544 3.90600 3.93294 3.96705 3.97657 4.04937 4.19296 4.23379 4.25346 4.27920 4.52104 4.55727 4.68779 -14.53258 -14.53258 -10.41780 -10.41780 -10.41593 -10.41593 -10.39388 -10.39388 -10.39228 -10.39228 -10.39076 -10.39076 -10.38470 -10.38470 -1.16068 -1.09273 -1.04170 -1.00792 -0.94342 -0.93060 -0.90229 -0.85070 -0.80493 -0.78730 -0.77197 -0.73175 -0.69907 -0.67346 -0.65475 -0.62557 -0.61640 -0.61313 -0.61248 -0.59683 -0.59571 -0.54950 -0.54777 -0.54214 -0.51933 -0.48730 -0.48373 -0.42789 -0.42550 -0.42481 -0.34958 -0.25769 -0.25013 -0.24953 -0.18714 -0.17241 -0.15142 -0.10382 -0.02560 -0.02549 -0.01772 -0.00208 0.00492 0.02855 0.03013 0.03216 0.05005 0.05783 0.08849 0.10667 0.13105 0.14347 0.16302 0.16418 0.19533 0.19894 0.21101 0.27539 0.28903 0.32226 0.33017 0.34143 0.34357 0.35215 0.35496 0.36164 0.39160 0.40279 0.40932 0.41806 0.41955 0.42587 0.43190 0.43418 0.44079 0.45836 0.45900 0.46735 0.46851 0.47203 0.49677 0.50009 0.51283 0.52448 0.55361 0.57702 0.57944 0.58900 0.62824 0.64592 0.66082 0.66677 0.66769 0.67249 0.67976 0.68363 0.70242 0.71027 0.71310 0.74217 0.74743 0.77784 0.81199 0.82202 0.84351 0.88058 0.89127 0.91054 0.92869 0.96809 0.96993 0.97669 1.03227 1.04543 1.07091 1.07861 1.10138 1.14024 1.16206 1.17328 1.17933 1.18006 1.18044 1.20960 1.21000 1.21346 1.27072 1.28282 1.30742 1.34303 1.34309 1.38544 1.49800 1.54112 1.54220 1.55017 1.57900 1.60260 1.61594 1.61620 1.62897 1.64749 1.65443 1.66604 1.70104 1.70884 1.72851 1.73913 1.74320 1.76423 1.77827 1.78712 1.81618 1.85407 1.88330 1.90035 1.90155 1.90201 1.96907 1.98032 2.01032 2.04287 2.05339 2.05347 2.08494 2.09199 2.14808 2.15198 2.15630 2.16248 2.17171 2.23122 2.24449 2.25621 2.28871 2.29578 2.30587 2.32957 2.33133 2.34967 2.36245 2.38985 2.39793 2.40628 2.46104 2.46832 2.48761 2.48811 2.49052 2.51030 2.52278 2.54979 2.58813 2.59160 2.62451 2.64691 2.69269 2.72185 2.84173 2.84406 2.87328 2.93559 2.97788 3.00432 3.09993 3.10924 3.14009 3.27347 3.27958 3.33666 3.52904 3.57717 3.83889 3.89120 3.92503 3.95607 3.97204 3.98702 4.05810 4.20897 4.24523 4.25867 4.28288 4.52809 4.56537 4.69263 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5317 0.8469 -0.0 0.0 0.0 1.0 0.8469 -0.5317 -0.0 -0.5942 -0.3223 0.9165 -79.738 -43.247 122.985 -28.453 -15.432 43.884 -26.598 -14.426 41.024 1 C 13 -0.3152 0.949 0.0 0.949 0.3152 -0.0 0.0 -0.0 1.0 -0.1147 0.007 0.1077 -15.389 0.941 14.448 -5.491 0.336 5.156 -5.133 0.314 4.819 2 C 13 0.0 -0.0 1.0 0.4413 0.8973 0.0 0.8973 -0.4413 -0.0 -0.073 -0.0117 0.0847 -9.799 -1.57 11.369 -3.496 -0.56 4.057 -3.269 -0.524 3.792 3 C 13 -0.0 0.0 1.0 0.358 0.9337 0.0 0.9337 -0.358 0.0 -0.0646 0.0149 0.0497 -8.664 1.994 6.67 -3.091 0.711 2.38 -2.89 0.665 2.225 4 C 13 0.6377 0.7703 0.0 0.7703 -0.6377 0.0 -0.0 -0.0 1.0 -0.1496 -0.0555 0.205 -20.07 -7.446 27.516 -7.161 -2.657 9.818 -6.695 -2.484 9.178 5 C 13 0.0 -0.0 1.0 0.9786 0.206 0.0 -0.206 0.9786 0.0 -0.1014 -0.0069 0.1082 -13.6 -0.922 14.523 -4.853 -0.329 5.182 -4.537 -0.308 4.844 6 C 13 0.5317 0.8469 -0.0 0.0 0.0 1.0 0.8469 -0.5317 0.0 -0.5942 -0.3223 0.9165 -79.738 -43.247 122.985 -28.453 -15.432 43.884 -26.598 -14.426 41.024 7 C 13 -0.3152 0.949 -0.0 0.949 0.3152 1.0E-4 -1.0E-4 0.0 1.0 -0.1147 0.007 0.1077 -15.389 0.941 14.448 -5.491 0.336 5.156 -5.133 0.314 4.819 8 C 13 -0.0 0.0 1.0 0.4413 0.8973 0.0 0.8973 -0.4413 0.0 -0.073 -0.0117 0.0847 -9.799 -1.57 11.369 -3.496 -0.56 4.057 -3.269 -0.524 3.792 9 C 13 0.0 -0.0 1.0 0.358 0.9337 -0.0 0.9337 -0.358 -0.0 -0.0646 0.0149 0.0497 -8.663 1.994 6.67 -3.091 0.711 2.38 -2.89 0.665 2.225 10 C 13 0.6377 0.7703 -0.0 0.7703 -0.6377 -0.0 1.0E-4 0.0 1.0 -0.1496 -0.0555 0.205 -20.07 -7.446 27.516 -7.161 -2.657 9.818 -6.695 -2.484 9.178 11 C 13 0.0 0.0 1.0 0.9786 0.206 -0.0 -0.206 0.9786 -0.0 -0.1014 -0.0069 0.1082 -13.6 -0.922 14.523 -4.853 -0.329 5.182 -4.537 -0.308 4.844 12 C 13 -9.0E-4 4.0E-4 1.0 0.8891 -0.4577 0.001 0.4577 0.8891 -0.0 -0.0165 -0.0164 0.0329 -8.793 -8.746 17.539 -3.138 -3.121 6.258 -2.933 -2.917 5.85 13 H 1 0.9998 0.022 0.0 -0.0 -0.0 1.0 -0.022 0.9998 0.0 -0.0156 -0.0093 0.025 -8.341 -4.976 13.318 -2.976 -1.776 4.752 -2.782 -1.66 4.442 14 H 1 -0.0 -0.0 1.0 0.8737 -0.4864 0.0 0.4864 0.8737 0.0 -0.0162 -0.0069 0.0231 -8.669 -3.663 12.332 -3.093 -1.307 4.4 -2.892 -1.222 4.114 15 H 1 0.0048 -0.0025 1.0 0.8891 -0.4577 -0.0054 0.4577 0.8891 0.0 -0.0165 -0.0164 0.0329 -8.793 -8.746 17.539 -3.138 -3.121 6.258 -2.933 -2.917 5.85 16 H 1 0.9998 0.022 -1.0E-4 1.0E-4 0.0 1.0 -0.022 0.9998 0.0 -0.0156 -0.0093 0.025 -8.341 -4.976 13.318 -2.976 -1.776 4.752 -2.782 -1.66 4.442 17 H 1 0.0 0.0 1.0 0.8737 -0.4864 -0.0 0.4864 0.8737 -0.0 -0.0162 -0.0069 0.0231 -8.669 -3.663 12.332 -3.093 -1.307 4.4 -2.892 -1.222 4.114 18 H 1 0.0955 0.9954 -0.0 0.9954 -0.0955 0.0 0.0 0.0 1.0 -0.1697 -0.1349 0.3045 -6.543 -5.201 11.745 -2.335 -1.856 4.191 -2.183 -1.735 3.918 19 N 14 -0.0000 -0.0000 -0.0002 0.0002 -25.6254 -62.0000 -76.8996 4.2369 -0.0001 0.0000 29.2163 -7.1583 -22.0579 4.2369 -0.0001 0.0000 -0.0001 0.0000 0.0004 0.0000 -0.0000 -0.0022 -0.0000 -0.0000 -0.0013 -0.0005 -1989.0087 -585.6349 -75.1131 155.6960 -0.0026 1.5038 0.0004 -0.0001 0.0001 -431.1680 -483.8055 -130.0308 -0.0003 -0.0003 1.2278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 4-A -569.9506766 3.778856 0. 3.750367 3.768E-9 9.437E-5 11.0336165,5.3656505,-16.399267,13.5916465,0.0615186,-0.0104194 C01 [X(C12H6N2)] -0.0000008 -0.0000009 -0.0000846 0.000173503 0.000000100 0.000000146 -0.000355825 -0.000046147 -0.000002965 0.000234799 -0.000014805 0.000007008 0.000094878 0.000032520 0.000001431 -0.000120439 -0.000055085 0.000005456 0.000111832 -0.000021862 -0.000001729 -0.000173499 -0.000000217 -0.000004039 0.000356070 0.000046595 0.000010829 -0.000234662 0.000013753 -0.000004427 -0.000095394 -0.000031849 -0.000002801 0.000120192 0.000054870 0.000004481 -0.000111735 0.000021906 -0.000000425 0.000082727 0.000021810 0.000001682 0.000008303 0.000000933 -0.000000581 0.000002078 -0.000016003 0.000000127 -0.000082884 -0.000021935 -0.000001999 -0.000008278 -0.000000866 -0.000000135 -0.000002035 0.000015984 -0.000000630 -0.000059375 -0.000030589 -0.000007058 0.000059743 0.000030888 -0.000004373 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:1.5349,1.6788,-.0026;.9346,.4358,-.0014;-.4831,.4178,-.0064;-2.4621,-.7321,-.0104;-3.1818,-1.9713,-.0096;-4.5737,-1.9737,-.0146;-5.1997,-.7339,-.0203;-4.5994,.5092,-.0215;-3.1817,.5272,-.0164;-1.2027,1.6771,-.0124;-.483,2.9163,-.0132;.9089,2.9187,-.0083;1.4862,-.4997,.0031;-2.6079,-2.8929,-.0051;-5.1369,-2.9015,-.0142;-5.151,1.4446,-.026;-1.0569,3.8379,-.0178;1.4721,3.8465,-.0088;-1.128,-.7686,-.0054;-2.5368,1.7136,-.0172; Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H2+.b2.q1.m4 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:1.5349,1.6788,-.0026;.9346,.4358,-.0014;-.4831,.4178,-.0064;-2.4621,-.7321,-.0104;-3.1818,-1.9713,-.0096;-4.5737,-1.9737,-.0146;-5.1997,-.7339,-.0203;-4.5994,.5092,-.0215;-3.1817,.5272,-.0164;-1.2027,1.6771,-.0124;-.483,2.9163,-.0132;.9089,2.9187,-.0083;1.4862,-.4997,.0031;-2.6079,-2.8929,-.0051;-5.1369,-2.9015,-.0142;-5.151,1.4446,-.026;-1.0569,3.8379,-.0178;1.4721,3.8465,-.0088;-1.128,-.7686,-.0054;-2.5368,1.7136,-.0172; phenazine-H2+.b2.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 4 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 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 15 8 9 16 20 11 20 12 17 18 1.3804 1.3889 1.4179 1.0859 1.4503 1.3503 1.4331 1.4503 1.3347 1.3919 1.0858 1.3889 1.0854 1.3804 1.4179 1.0859 1.3503 1.4331 1.3347 1.3919 1.0858 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 127.4359 116.5007 123.7001 119.7992 119.0187 119.2497 121.7315 120.1086 118.5788 121.3126 120.2456 117.9388 121.8156 116.6904 121.3541 121.9555 127.4359 116.5008 123.7002 119.799 119.0187 121.7315 119.2498 120.1087 121.3126 118.5788 120.2456 117.9388 121.8157 116.6904 121.9555 121.3541 116.9559 116.956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 15 6 6 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 8 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 -0.0001 179.9977 0.0002 -180.0 -0.0013 -179.9996 -179.9992 0.0025 0.0026 -179.9995 -179.9991 -0.0012 -179.9968 0.0049 -0.0022 -179.9999 179.9976 -0.0001 -0.0016 -179.9995 179.9986 0.0007 179.9955 -0.0046 0.0029 -179.9983 -179.9995 -0.0007 0.0003 -179.9985 -0.004 -179.9987 0.0044 -179.9976 179.9993 -0.0027 0.0032 -179.9948 -0.0025 179.9986 179.9995 0.0006 -0.0029 179.9951 0.0011 -179.9987 179.9999 0.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.01314 0.01483 0.01496 0.01607 0.01689 0.01840 0.02154 0.02282 0.02307 0.02515 0.02614 0.02761 0.02905 0.03103 0.03128 0.03290 0.03437 0.10162 0.10391 0.10694 0.10696 0.11681 0.11716 0.17066 0.17514 0.18303 0.18837 0.18867 0.19901 0.20631 0.21520 0.22945 0.23077 0.27434 0.27581 0.30156 0.33905 0.34660 0.35219 0.36305 0.36369 0.36476 0.36595 0.36622 0.36721 0.39025 0.41771 0.42800 0.43844 0.47367 0.48089 0.49166 0.51169 0.57977 Angle between quadratic step and forces= 24.74 degrees. 1 2 0.00022627 0.00000010 0.00000010 0.00000001 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 2.60861 2.62467 2.67946 2.05212 2.74073 2.55175 2.70811 2.74073 2.52213 2.63032 2.05178 2.62467 2.05104 2.60861 2.67946 2.05212 2.55175 2.70811 2.52213 2.63032 2.05178 2.05104 2.22418 2.03332 2.15897 2.09089 2.07727 2.08130 2.12462 2.09629 2.06959 2.11730 2.09868 2.05842 2.12608 2.03663 2.11803 2.12852 2.22418 2.03332 2.15898 2.09089 2.07727 2.12462 2.08130 2.09629 2.11730 2.06959 2.09868 2.05842 2.12608 2.03663 2.12852 2.11803 2.04127 2.04127 -0.00000 3.14155 0.00000 -3.14159 -0.00002 -3.14159 -3.14158 0.00004 0.00005 -3.14158 -3.14158 -0.00002 -3.14154 0.00009 -0.00004 -3.14159 3.14155 -0.00000 -0.00003 -3.14158 3.14157 0.00001 3.14151 -0.00008 0.00005 -3.14156 -3.14158 -0.00001 0.00001 -3.14157 -0.00007 -3.14157 0.00008 -3.14155 3.14158 -0.00005 0.00006 -3.14150 -0.00004 3.14157 3.14158 0.00001 -0.00005 3.14151 0.00002 -3.14157 3.14159 0.00000 0.00009 0.00006 -0.00015 0.00002 0.00004 0.00005 0.00007 0.00004 -0.00001 -0.00007 0.00000 0.00006 0.00001 0.00009 -0.00015 0.00002 0.00005 0.00007 -0.00001 -0.00007 0.00000 0.00001 -0.00007 0.00006 -0.00012 0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00006 -0.00012 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 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 0.00035 0.00021 -0.00067 0.00008 0.00021 0.00025 0.00033 0.00021 -0.00022 -0.00028 0.00001 0.00021 0.00003 0.00035 -0.00067 0.00008 0.00025 0.00033 -0.00022 -0.00028 0.00001 0.00003 -0.00029 0.00035 -0.00109 0.00073 -0.00007 0.00025 -0.00018 -0.00011 -0.00005 0.00016 0.00012 -0.00019 0.00007 -0.00001 -0.00006 0.00007 -0.00029 0.00035 -0.00109 0.00073 -0.00007 -0.00018 0.00025 -0.00011 0.00016 -0.00005 0.00012 -0.00019 0.00007 -0.00001 0.00007 -0.00006 0.00002 0.00002 0.00000 0.00004 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 -0.00006 -0.00009 0.00004 -0.00000 0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00008 0.00008 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00007 -0.00002 -0.00008 -0.00004 0.00001 0.00005 -0.00006 -0.00009 0.00004 0.00002 0.00001 -0.00001 0.00005 0.00009 -0.00002 -0.00002 0.00000 -0.00000 0.00035 0.00021 -0.00067 0.00008 0.00021 0.00025 0.00033 0.00021 -0.00022 -0.00028 0.00001 0.00021 0.00003 0.00035 -0.00067 0.00008 0.00025 0.00033 -0.00022 -0.00028 0.00001 0.00003 -0.00029 0.00035 -0.00109 0.00073 -0.00007 0.00025 -0.00018 -0.00011 -0.00005 0.00016 0.00012 -0.00019 0.00007 -0.00001 -0.00006 0.00007 -0.00029 0.00035 -0.00109 0.00073 -0.00007 -0.00018 0.00025 -0.00011 0.00016 -0.00005 0.00012 -0.00019 0.00007 -0.00001 0.00007 -0.00006 0.00002 0.00002 0.00000 0.00004 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 -0.00006 -0.00009 0.00004 -0.00000 0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00008 0.00008 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00007 -0.00002 -0.00008 -0.00004 0.00001 0.00005 -0.00006 -0.00009 0.00004 0.00002 0.00001 -0.00001 0.00005 0.00009 -0.00002 -0.00002 0.00000 -0.00000 2.60896 2.62488 2.67880 2.05220 2.74094 2.55200 2.70845 2.74094 2.52192 2.63004 2.05180 2.62488 2.05107 2.60896 2.67880 2.05220 2.55200 2.70845 2.52192 2.63004 2.05180 2.05107 2.22389 2.03367 2.15789 2.09162 2.07720 2.08155 2.12444 2.09618 2.06954 2.11746 2.09880 2.05823 2.12615 2.03662 2.11797 2.12859 2.22389 2.03367 2.15789 2.09162 2.07720 2.12444 2.08155 2.09618 2.11746 2.06954 2.09880 2.05823 2.12615 2.03662 2.12859 2.11797 2.04129 2.04129 0.00000 -3.14159 -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 -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 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 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000038 0.001011 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.414331e-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 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 2 12 3 13 10 19 5 9 19 6 14 7 15 8 9 16 20 11 20 12 17 18 1.3804 1.3889 1.4179 1.0859 1.4503 1.3503 1.4331 1.4503 1.3347 1.3919 1.0858 1.3889 1.0854 1.3804 1.4179 1.0859 1.3503 1.4331 1.3347 1.3919 1.0858 1.0854 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 127.4359 116.5007 123.7001 119.7992 119.0187 119.2497 121.7315 120.1086 118.5788 121.3126 120.2456 117.9388 121.8156 116.6904 121.3541 121.9555 127.4359 116.5008 123.7002 119.799 119.0187 121.7315 119.2498 120.1087 121.3126 118.5788 120.2456 117.9388 121.8157 116.6904 121.9555 121.3541 116.9559 116.956 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 2 2 1 1 13 13 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 15 6 6 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 3 3 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 13 11 18 10 19 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 8 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 -0.0001 -180.0023 0.0002 180.0 -0.0013 -179.9996 -179.9992 0.0025 0.0026 180.0005 180.0009 -0.0012 -179.9968 0.0049 -0.0022 -179.9999 -180.0024 -0.0001 -0.0016 180.0005 179.9986 0.0007 179.9955 -0.0046 0.0029 180.0017 -179.9995 -0.0007 0.0003 180.0015 -0.004 -179.9987 0.0044 180.0024 179.9993 -0.0027 0.0032 -179.9948 -0.0025 -180.0014 -180.0005 0.0006 -0.0029 179.9951 0.0011 180.0013 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 44 752.0231284750 20 20 20 1.00e+00 60 F 0.000000 1.380415 0.000000 2.379654 1.417910 0.000000 4.667850 3.591927 2.288799 0.000000 5.964176 4.768600 3.604287 1.433072 0.000000 7.117358 6.012319 4.738392 2.449608 1.391904 0.000000 7.153782 6.244895 4.855158 2.737613 2.367105 1.388915 0.000000 6.244895 5.534612 4.117342 2.471656 2.857044 2.483054 1.380415 0.000000 4.855158 4.117342 2.700746 1.450334 2.498483 2.862208 2.379654 1.417911 0.000000 2.737612 2.471655 1.450332 2.718475 4.150619 4.969109 4.667850 3.591927 2.288799 0.000000 2.367104 2.857044 2.498483 4.150620 5.583240 6.375458 5.964176 4.768600 3.604286 1.433072 0.000000 1.388915 2.483055 2.862208 4.969109 6.375458 7.348139 7.117358 6.012319 4.738391 2.449608 1.391904 0.000000 2.179054 1.085935 2.172585 3.955165 4.894531 6.236650 6.690043 6.168741 4.779492 3.459534 3.942907 3.466760 0.000000 6.169588 4.861042 3.933897 2.165778 1.085757 2.170187 3.373350 3.942239 3.467922 4.781157 6.185663 6.792855 4.742275 0.000000 8.092768 6.928295 5.716247 3.443975 2.165075 1.085364 2.168593 3.452836 3.947016 6.036678 7.450243 8.392077 7.045173 2.529049 0.000000 6.690041 6.168740 4.779491 3.459534 3.942907 3.466761 2.179055 1.085935 2.172584 3.955164 4.894529 6.236648 6.916162 5.028170 4.346216 0.000000 3.373350 3.942239 3.467921 4.781157 6.185662 6.792853 6.169587 4.861041 3.933896 2.165778 1.085757 2.170187 5.028170 6.907243 7.878217 4.742272 0.000000 2.168594 3.452837 3.947016 6.036678 7.450244 8.392077 8.092768 6.928295 5.716246 3.443975 2.165075 1.085364 4.346216 7.878218 9.445358 7.045171 2.529049 0.000000 3.616757 2.388496 1.350328 1.334655 2.380106 3.650430 4.071915 3.699213 2.428324 2.446809 3.740924 4.212489 2.627973 2.588998 4.541024 4.591681 4.607084 5.297134 0.000000 4.071915 3.699213 2.428323 2.446809 3.740923 4.212488 3.616757 2.388496 1.350327 1.334655 2.380106 3.650430 4.591681 4.607084 5.297133 2.627972 2.588997 4.541023 2.854164 0.000000 C12H6N2(1+,4) 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:3.4874,-.7951,0;2.3125,-1.5199,0;1.1078,-.7721,0;-1.1789,-.6765,0;-2.4524,-1.3337,0;-3.6269,-.5867,0;-3.4874,.7951,0;-2.3125,1.5199,0;-1.1078,.7721,0;1.1789,.6765,0;2.4524,1.3337,0;3.6269,.5867,-.0001;2.2741,-2.6052,0;-2.4645,-2.4194,0;-4.6009,-1.0658,0;-2.2741,2.6052,0;2.4645,2.4194,0;4.6009,1.0658,-.0001;-.0741,-1.4252,.0001;.0741,1.4252,.0001; 2.1841201 0.5010139 0.4075307 1 -569.950676610 3.7789 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=844965977. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.81D-14 1.59D-09 XBig12= 3.35D+03 4.99D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.81D-14 1.59D-09 XBig12= 5.10D+02 5.34D+00. 60 vectors produced by pass 2 Test12= 2.81D-14 1.59D-09 XBig12= 2.65D+01 1.54D+00. 60 vectors produced by pass 3 Test12= 2.81D-14 1.59D-09 XBig12= 2.83D-01 1.05D-01. 60 vectors produced by pass 4 Test12= 2.81D-14 1.59D-09 XBig12= 2.59D-03 5.30D-03. 60 vectors produced by pass 5 Test12= 2.81D-14 1.59D-09 XBig12= 1.39D-05 6.22D-04. 59 vectors produced by pass 6 Test12= 2.81D-14 1.59D-09 XBig12= 5.07D-08 3.27D-05. 32 vectors produced by pass 7 Test12= 2.81D-14 1.59D-09 XBig12= 1.65D-10 1.36D-06. 3 vectors produced by pass 8 Test12= 2.81D-14 1.59D-09 XBig12= 3.97D-13 6.52D-08. 1 vectors produced by pass 9 Test12= 2.81D-14 1.59D-09 XBig12= 1.42D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 455 with 63 vectors. Isotropic polarizability for W= 0.000000 170.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.842 -6.283 135.185 0.000 -0.000 43.655 751.290 -49.557 281.478 0.001 -0.001 70.911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 0.37893 0.02699 0.03840 -0.01191 0.06230 0.00253 0.37893 0.02699 0.03840 -0.01191 0.06230 0.00253 0.00888 0.00079 0.01091 0.00888 0.00079 0.01091 0.03555 0.03555 141.99576 10.11298 14.38941 -4.46247 23.34491 0.94816 141.99577 10.11297 14.38945 -4.46245 23.34490 0.94816 13.23775 1.18012 16.24921 13.23779 1.18013 16.24922 3.82914 3.82914 50.66762 3.60856 5.13450 -1.59232 8.33004 0.33833 50.66762 3.60856 5.13451 -1.59231 8.33004 0.33833 4.72356 0.42110 5.79812 4.72357 0.42110 5.79813 1.36633 1.36633 47.36469 3.37333 4.79979 -1.48852 7.78702 0.31627 47.36469 3.37332 4.79980 -1.48851 7.78702 0.31627 4.41564 0.39364 5.42015 4.41565 0.39365 5.42016 1.27726 1.27726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.489432 -0.005083 0.065942 0.045238 -0.093738 -0.001989 0.489433 -0.005082 0.065942 0.045238 -0.093737 -0.001989 -0.006070 -0.015614 0.000226 -0.006070 -0.015614 0.000226 -0.135179 -0.135178 -0.167152 -0.102588 0.007080 0.019323 -0.111311 0.103340 -0.167152 -0.102588 0.007080 0.019323 -0.111311 0.103341 0.022551 0.024941 0.016021 0.022551 0.024941 0.016021 -0.169338 -0.169337 -0.322280 0.107671 -0.073021 -0.064561 0.205049 -0.101351 -0.322281 0.107671 -0.073021 -0.064561 0.205048 -0.101351 -0.016480 -0.009327 -0.016248 -0.016480 -0.009327 -0.016248 0.304516 0.304516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.680287 0.036406 -0.038186 -0.011649 -0.046212 -0.023199 -0.680287 0.036406 -0.038187 -0.011649 -0.046211 -0.023199 0.020049 -0.000891 0.012740 0.020049 -0.000891 0.012740 -0.003308 -0.003308 -0.000024 0.000004 -0.000002 0.000005 -0.000012 -0.000001 0.000023 -0.000007 0.000007 -0.000005 0.000017 -0.000003 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 0.000001 0.000021 -0.000005 0.000001 -0.000001 -0.000008 0.000006 -0.000004 0.000003 -0.000003 0.000001 0.000006 -0.000002 -0.000000 0.000000 0.000000 0.000001 0.000000 -0.000001 0.000016 -0.000019 PT6049.700S 2020-01-27T23:13:50.000 -14.53571 -14.53570 -10.41834 -10.41834 -10.41511 -10.41511 -10.40962 -10.40962 -10.39614 -10.39614 -10.39489 -10.39489 -10.38431 -10.38431 -1.16559 -1.09961 -1.05314 -1.02501 -0.95359 -0.93774 -0.92174 -0.85878 -0.81986 -0.79340 -0.78077 -0.73727 -0.71498 -0.68076 -0.66356 -0.63679 -0.62270 -0.62189 -0.62098 -0.61233 -0.60548 -0.55739 -0.55711 -0.55457 -0.53542 -0.50965 -0.48839 -0.45259 -0.43415 -0.43201 -0.42408 -0.41586 -0.41077 -0.27947 -0.19847 -0.19087 -0.16672 -0.12602 -0.03607 -0.03090 -0.03087 -0.00583 0.00147 0.01965 0.02530 0.02851 0.04410 0.05486 0.07998 0.10174 0.12198 0.13874 0.15224 0.15349 0.18086 0.19534 0.20833 0.26573 0.27616 0.31634 0.32617 0.32948 0.32998 0.34345 0.34679 0.35879 0.36789 0.39429 0.39733 0.40669 0.40821 0.41035 0.42056 0.42199 0.43041 0.43681 0.45344 0.45376 0.46078 0.46148 0.46694 0.48994 0.50116 0.51487 0.54948 0.56240 0.56448 0.58063 0.62308 0.63718 0.65568 0.66211 0.66321 0.66788 0.67518 0.68033 0.69805 0.70657 0.70779 0.73804 0.73992 0.77037 0.80847 0.81366 0.83117 0.87669 0.88254 0.90116 0.92150 0.96275 0.96361 0.97061 1.02777 1.03757 1.06423 1.07192 1.09379 1.13143 1.14935 1.16103 1.16871 1.17364 1.17509 1.20139 1.20294 1.20482 1.26432 1.27732 1.29626 1.29958 1.30716 1.37457 1.48770 1.52206 1.53157 1.54211 1.57214 1.59555 1.60021 1.60964 1.62048 1.63401 1.63822 1.65770 1.69178 1.69891 1.72022 1.73044 1.73909 1.74877 1.76527 1.77992 1.79941 1.83964 1.86693 1.86969 1.86979 1.89272 1.96883 1.97086 1.99975 2.03078 2.04661 2.05162 2.07533 2.08071 2.13199 2.13920 2.14532 2.15641 2.16366 2.22464 2.23396 2.25043 2.28075 2.28910 2.30065 2.32089 2.32416 2.34476 2.35272 2.38151 2.38749 2.39806 2.44978 2.45951 2.47224 2.47899 2.48433 2.50529 2.51493 2.54452 2.58199 2.58738 2.61500 2.63955 2.67696 2.71730 2.82816 2.83818 2.86647 2.92817 2.96884 2.99627 3.09531 3.10570 3.13631 3.26711 3.27327 3.33278 3.52060 3.56868 3.83330 3.88544 3.90600 3.93294 3.96705 3.97657 4.04937 4.19296 4.23379 4.25346 4.27920 4.52104 4.55727 4.68779 -14.53258 -14.53258 -10.41780 -10.41780 -10.41593 -10.41593 -10.39388 -10.39388 -10.39228 -10.39228 -10.39076 -10.39076 -10.38470 -10.38470 -1.16068 -1.09273 -1.04170 -1.00792 -0.94342 -0.93060 -0.90229 -0.85070 -0.80493 -0.78730 -0.77197 -0.73175 -0.69907 -0.67346 -0.65475 -0.62557 -0.61640 -0.61313 -0.61248 -0.59683 -0.59571 -0.54950 -0.54777 -0.54214 -0.51933 -0.48730 -0.48373 -0.42789 -0.42550 -0.42481 -0.34958 -0.25769 -0.25013 -0.24953 -0.18714 -0.17241 -0.15142 -0.10382 -0.02560 -0.02549 -0.01772 -0.00208 0.00492 0.02855 0.03013 0.03216 0.05005 0.05783 0.08849 0.10667 0.13105 0.14347 0.16302 0.16418 0.19533 0.19894 0.21101 0.27539 0.28903 0.32226 0.33017 0.34143 0.34357 0.35215 0.35496 0.36165 0.39160 0.40279 0.40932 0.41806 0.41955 0.42587 0.43190 0.43418 0.44079 0.45836 0.45900 0.46735 0.46851 0.47203 0.49677 0.50009 0.51283 0.52448 0.55361 0.57702 0.57944 0.58900 0.62824 0.64592 0.66083 0.66677 0.66769 0.67249 0.67976 0.68363 0.70242 0.71027 0.71310 0.74217 0.74743 0.77784 0.81199 0.82202 0.84351 0.88058 0.89127 0.91054 0.92869 0.96809 0.96993 0.97669 1.03227 1.04543 1.07091 1.07861 1.10138 1.14024 1.16206 1.17328 1.17933 1.18006 1.18044 1.20960 1.21000 1.21346 1.27072 1.28282 1.30742 1.34303 1.34309 1.38544 1.49800 1.54112 1.54220 1.55017 1.57900 1.60260 1.61594 1.61620 1.62897 1.64749 1.65443 1.66604 1.70104 1.70884 1.72851 1.73913 1.74320 1.76423 1.77827 1.78712 1.81618 1.85407 1.88330 1.90035 1.90155 1.90201 1.96907 1.98032 2.01032 2.04287 2.05339 2.05347 2.08494 2.09199 2.14808 2.15198 2.15630 2.16248 2.17171 2.23122 2.24449 2.25621 2.28871 2.29578 2.30587 2.32957 2.33133 2.34967 2.36245 2.38985 2.39793 2.40628 2.46104 2.46832 2.48761 2.48811 2.49052 2.51030 2.52278 2.54979 2.58813 2.59160 2.62451 2.64691 2.69269 2.72185 2.84173 2.84406 2.87328 2.93559 2.97788 3.00432 3.09993 3.10924 3.14009 3.27347 3.27958 3.33666 3.52904 3.57717 3.83889 3.89120 3.92503 3.95607 3.97204 3.98702 4.05810 4.20897 4.24523 4.25867 4.28288 4.52809 4.56537 4.69263 4-A. 0.5317 0.8469 -0.0 0.0 0.0 1.0 0.8469 -0.5317 -0.0 -0.5942 -0.3223 0.9165 -79.738 -43.247 122.985 -28.453 -15.432 43.884 -26.598 -14.426 41.024 1 C 13 -0.3152 0.949 0.0 0.949 0.3152 -0.0 0.0 -0.0 1.0 -0.1147 0.007 0.1077 -15.389 0.941 14.448 -5.491 0.336 5.156 -5.133 0.314 4.819 2 C 13 0.0 -0.0 1.0 0.4413 0.8973 0.0 0.8973 -0.4413 -0.0 -0.073 -0.0117 0.0847 -9.799 -1.57 11.369 -3.496 -0.56 4.057 -3.269 -0.524 3.792 3 C 13 -0.0 0.0 1.0 0.358 0.9337 0.0 0.9337 -0.358 0.0 -0.0646 0.0149 0.0497 -8.663 1.994 6.67 -3.091 0.711 2.38 -2.89 0.665 2.225 4 C 13 0.6377 0.7703 0.0 0.7703 -0.6377 0.0 -0.0 -0.0 1.0 -0.1496 -0.0555 0.205 -20.07 -7.446 27.516 -7.161 -2.657 9.818 -6.695 -2.484 9.178 5 C 13 0.0 -0.0 1.0 0.9786 0.206 0.0 -0.206 0.9786 0.0 -0.1014 -0.0069 0.1082 -13.6 -0.922 14.523 -4.853 -0.329 5.182 -4.537 -0.308 4.844 6 C 13 0.5317 0.8469 -0.0 0.0 0.0 1.0 0.8469 -0.5317 0.0 -0.5942 -0.3223 0.9165 -79.738 -43.247 122.985 -28.453 -15.432 43.884 -26.598 -14.426 41.024 7 C 13 -0.3152 0.949 -0.0 0.949 0.3152 1.0E-4 -1.0E-4 0.0 1.0 -0.1147 0.007 0.1077 -15.389 0.941 14.448 -5.491 0.336 5.156 -5.133 0.314 4.819 8 C 13 -0.0 0.0 1.0 0.4413 0.8973 0.0 0.8973 -0.4413 0.0 -0.073 -0.0117 0.0847 -9.799 -1.57 11.369 -3.496 -0.56 4.057 -3.269 -0.524 3.792 9 C 13 0.0 -0.0 1.0 0.358 0.9337 -0.0 0.9337 -0.358 -0.0 -0.0646 0.0149 0.0497 -8.663 1.994 6.67 -3.091 0.711 2.38 -2.89 0.665 2.225 10 C 13 0.6377 0.7703 -0.0 0.7703 -0.6377 -0.0 1.0E-4 0.0 1.0 -0.1496 -0.0555 0.205 -20.07 -7.446 27.516 -7.161 -2.657 9.818 -6.695 -2.484 9.178 11 C 13 0.0 0.0 1.0 0.9786 0.206 -0.0 -0.206 0.9786 -0.0 -0.1014 -0.0069 0.1082 -13.6 -0.922 14.523 -4.853 -0.329 5.182 -4.537 -0.308 4.844 12 C 13 -9.0E-4 4.0E-4 1.0 0.8891 -0.4577 0.001 0.4577 0.8891 -0.0 -0.0165 -0.0164 0.0329 -8.793 -8.746 17.539 -3.138 -3.121 6.258 -2.933 -2.917 5.85 13 H 1 0.9998 0.022 0.0 -0.0 -0.0 1.0 -0.022 0.9998 0.0 -0.0156 -0.0093 0.025 -8.341 -4.976 13.318 -2.976 -1.776 4.752 -2.782 -1.66 4.442 14 H 1 -0.0 -0.0 1.0 0.8737 -0.4864 0.0 0.4864 0.8737 0.0 -0.0162 -0.0069 0.0231 -8.669 -3.663 12.332 -3.093 -1.307 4.4 -2.892 -1.222 4.114 15 H 1 0.0048 -0.0025 1.0 0.8891 -0.4577 -0.0054 0.4577 0.8891 0.0 -0.0165 -0.0164 0.0329 -8.793 -8.746 17.539 -3.138 -3.121 6.258 -2.933 -2.917 5.85 16 H 1 0.9998 0.022 -1.0E-4 1.0E-4 0.0 1.0 -0.022 0.9998 0.0 -0.0156 -0.0093 0.025 -8.341 -4.976 13.318 -2.976 -1.776 4.752 -2.782 -1.66 4.442 17 H 1 0.0 0.0 1.0 0.8737 -0.4864 -0.0 0.4864 0.8737 -0.0 -0.0162 -0.0069 0.0231 -8.669 -3.663 12.332 -3.093 -1.307 4.4 -2.892 -1.222 4.114 18 H 1 0.0955 0.9954 -0.0 0.9954 -0.0955 0.0 0.0 0.0 1.0 -0.1697 -0.1349 0.3045 -6.543 -5.201 11.745 -2.335 -1.856 4.191 -2.183 -1.735 3.918 19 N 14 -3.0923 -0.5963 -0.5396 -0.0006 0.0008 0.0009 93.6283 115.3300 231.2898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.6283 115.3300 231.2898 248.6944 269.3968 388.9065 413.1154 434.5867 461.7144 470.2185 494.0268 500.1284 556.0075 571.1350 606.2196 656.0850 721.1910 733.9535 792.4642 823.0449 835.3224 843.6629 882.9463 894.1515 896.9111 897.0917 986.3237 987.3698 1032.8788 1036.4775 1117.5014 1131.3195 1201.3413 1252.1972 1262.1823 1280.4459 1331.5473 1347.0340 1392.6712 1398.9671 1404.1631 1424.9904 1428.6678 1478.5776 1493.8887 1522.6262 1581.6681 1584.4640 3212.2116 3212.3685 3215.1464 3215.1778 3223.8452 3223.8951 6.7977 4.2837 5.3940 5.2430 6.9808 3.0215 7.2569 5.9960 2.7808 4.3101 8.2176 8.0202 4.0356 7.8352 8.8782 7.6012 3.8003 6.9687 2.9294 1.3849 1.6158 5.4867 6.3641 1.6452 8.1548 1.4989 1.4054 1.3927 2.1367 2.1794 1.4389 1.3321 2.2121 1.6637 2.4521 4.0225 6.3689 2.3261 2.6843 3.9581 8.4911 5.4930 4.4502 4.2229 3.6200 8.1790 6.3184 8.7984 1.0884 1.0884 1.0918 1.0916 1.0964 1.0965 0.0351 0.0336 0.1700 0.1911 0.2985 0.2693 0.7297 0.6672 0.3493 0.5615 1.1817 1.1819 0.7350 1.5058 1.9224 1.9278 1.1646 2.2118 1.0839 0.5527 0.6643 2.3009 2.9232 0.7750 3.8651 0.7107 0.8055 0.7999 1.3430 1.3794 1.0587 1.0045 1.8810 1.5369 2.3016 3.8857 6.6531 2.4867 3.0675 4.5641 9.8639 6.5718 5.3517 5.4393 4.7599 11.1721 9.3130 13.0142 6.6166 6.6175 6.6497 6.6485 6.7140 6.7147 2.6846 0.1689 0.0000 2.5995 0.0000 8.7401 0.0000 0.0000 0.0000 1.2290 10.2519 0.0000 0.0000 27.3209 0.0000 23.5718 0.0154 0.0000 0.0000 84.6531 0.0000 59.6063 16.9113 0.0000 0.0017 7.5757 0.0000 0.0098 6.0422 0.0000 0.0000 8.3820 0.0000 15.8731 0.0000 145.2058 121.6567 0.0000 38.2020 0.0000 387.1968 0.0000 97.0583 235.9746 0.0000 0.0000 118.1269 0.0000 6.7276 0.0000 24.5384 0.0025 9.7309 0.0002 0.00 -0.00 0.25 0.00 0.00 -0.00 0.00 0.00 -0.17 -0.00 0.00 -0.17 -0.00 0.00 0.03 -0.00 -0.00 0.29 -0.00 -0.00 0.25 -0.00 -0.00 -0.00 -0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 -0.00 0.03 0.00 -0.00 0.29 0.00 0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.00 0.50 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.50 -0.00 0.00 -0.23 -0.00 0.00 -0.23 0.00 -0.00 0.16 0.00 -0.00 0.23 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 -0.00 -0.11 -0.00 0.00 0.16 -0.00 0.00 0.23 -0.00 -0.00 0.05 -0.00 0.00 -0.07 -0.00 -0.00 -0.22 -0.00 -0.00 -0.11 0.00 -0.00 0.40 0.00 0.00 -0.38 0.00 -0.00 -0.22 -0.00 0.00 0.40 -0.00 -0.00 -0.38 -0.00 -0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.00 0.14 -0.00 -0.00 -0.16 -0.00 0.00 -0.19 -0.00 0.00 0.22 0.00 -0.00 0.17 0.00 -0.00 -0.19 -0.00 -0.00 -0.14 -0.00 -0.00 0.16 -0.00 0.00 0.19 -0.00 0.00 -0.22 0.00 -0.00 -0.17 0.00 -0.00 0.19 -0.00 0.00 -0.19 0.00 -0.00 0.26 0.00 -0.00 -0.44 -0.00 -0.00 0.19 0.00 -0.00 -0.26 0.00 -0.00 0.44 0.00 0.00 0.02 0.00 0.00 -0.02 0.05 0.19 0.00 0.13 0.03 0.00 0.02 -0.14 -0.00 -0.02 -0.14 -0.00 -0.13 0.03 0.00 -0.04 0.20 0.00 0.05 0.19 -0.00 0.13 0.03 -0.00 0.02 -0.14 0.00 -0.02 -0.14 -0.00 -0.13 0.03 -0.00 -0.04 0.20 -0.00 0.33 0.02 0.00 -0.32 0.03 0.00 -0.09 0.30 0.00 0.33 0.02 -0.00 -0.32 0.03 -0.00 -0.09 0.30 -0.00 -0.01 -0.17 -0.00 -0.01 -0.17 0.00 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 -0.00 0.17 -0.00 -0.00 0.06 -0.00 0.00 -0.12 -0.00 0.00 -0.15 0.00 0.00 0.22 0.00 0.00 0.12 0.00 -0.00 -0.17 -0.00 -0.00 -0.06 -0.00 0.00 0.12 0.00 0.00 0.15 0.00 0.00 -0.27 -0.00 0.00 -0.23 -0.00 0.00 -0.35 0.00 0.00 0.27 -0.00 0.00 0.23 -0.00 0.00 0.35 -0.00 -0.00 0.34 -0.00 -0.00 -0.34 0.00 -0.00 -0.05 0.00 0.00 0.15 0.00 -0.00 -0.08 -0.00 0.00 -0.04 -0.00 0.00 0.19 -0.00 0.00 -0.11 -0.00 0.00 -0.05 -0.00 -0.00 0.15 -0.00 0.00 -0.08 0.00 -0.00 -0.04 0.00 -0.00 0.19 0.00 -0.00 -0.11 0.00 -0.00 0.38 -0.00 0.00 0.47 -0.00 -0.00 -0.20 -0.00 -0.00 0.38 0.00 -0.00 0.47 0.00 0.00 -0.20 0.00 0.00 -0.10 -0.00 -0.00 -0.10 -0.27 0.01 -0.00 -0.19 -0.07 0.00 -0.09 -0.02 -0.00 0.11 0.01 -0.00 0.23 -0.05 0.00 0.30 -0.01 -0.00 0.27 -0.01 -0.00 0.19 0.07 0.00 0.09 0.02 -0.00 -0.11 -0.01 -0.00 -0.23 0.05 0.00 -0.30 0.01 -0.00 -0.23 -0.07 0.00 0.28 -0.05 0.00 0.28 0.04 -0.00 0.23 0.07 0.00 -0.28 0.05 0.00 -0.28 -0.04 -0.00 0.00 -0.07 -0.00 -0.00 0.07 -0.00 0.16 -0.03 0.00 0.21 -0.13 -0.00 0.09 -0.16 0.00 0.09 0.17 0.00 0.20 0.14 0.00 0.10 0.01 -0.00 -0.16 0.03 -0.00 -0.21 0.13 -0.00 -0.09 0.16 -0.00 -0.09 -0.17 0.00 -0.20 -0.14 -0.00 -0.10 -0.01 0.00 0.31 -0.13 -0.00 0.28 0.14 0.00 0.19 -0.17 0.00 -0.31 0.13 -0.00 -0.28 -0.14 -0.00 -0.19 0.17 -0.00 0.05 0.02 -0.00 -0.05 -0.02 -0.00 0.00 -0.00 -0.08 0.00 -0.00 0.11 -0.00 -0.00 -0.15 -0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 0.03 -0.00 0.00 0.08 -0.00 -0.00 -0.11 -0.00 0.00 0.15 -0.00 -0.00 -0.17 -0.00 -0.00 0.11 -0.00 0.00 -0.03 0.00 -0.00 0.47 0.00 0.00 -0.44 0.00 -0.00 -0.08 -0.00 0.00 -0.47 0.00 -0.00 0.44 -0.00 0.00 0.08 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.17 -0.00 0.00 -0.09 -0.00 0.00 0.07 -0.00 -0.00 0.22 -0.00 -0.00 0.05 0.00 0.00 -0.11 0.00 0.00 0.17 0.00 -0.00 -0.09 0.00 -0.00 0.07 0.00 0.00 0.22 0.00 0.00 0.05 -0.00 -0.00 -0.11 -0.00 0.00 -0.38 -0.00 -0.00 -0.13 0.00 0.00 -0.44 0.00 -0.00 -0.38 0.00 0.00 -0.13 -0.00 -0.00 -0.44 0.00 -0.00 -0.20 0.00 0.00 -0.20 -0.00 -0.00 -0.29 0.00 -0.00 0.14 0.00 0.00 0.31 0.00 -0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 -0.29 0.00 -0.00 0.14 -0.00 -0.00 0.31 0.00 0.00 0.04 -0.00 0.00 -0.06 -0.00 -0.00 0.16 -0.00 -0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.40 0.00 -0.00 0.00 -0.00 0.00 -0.17 -0.00 -0.00 0.40 0.00 -0.00 -0.28 -0.00 0.00 -0.28 0.11 -0.20 -0.00 0.04 0.02 -0.00 0.12 0.22 -0.00 0.10 -0.21 -0.00 0.05 -0.03 0.00 0.11 0.19 -0.00 -0.11 0.20 0.00 -0.04 -0.02 -0.00 -0.12 -0.22 -0.00 -0.10 0.21 -0.00 -0.05 0.03 0.00 -0.11 -0.19 0.00 -0.30 0.03 0.00 -0.26 -0.03 -0.00 0.12 0.15 -0.00 0.30 -0.03 0.00 0.26 0.03 -0.00 -0.12 -0.15 0.00 0.29 0.00 0.00 -0.29 -0.00 0.00 -0.00 0.00 0.23 -0.00 -0.00 -0.13 0.00 -0.00 -0.05 0.00 -0.00 0.03 0.00 0.00 -0.14 -0.00 0.00 0.16 -0.00 0.00 -0.23 -0.00 -0.00 0.13 0.00 -0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.14 -0.00 0.00 -0.16 -0.00 -0.00 -0.27 0.00 0.00 -0.30 -0.00 -0.00 0.45 0.00 -0.00 0.27 0.00 0.00 0.30 -0.00 -0.00 -0.45 0.00 -0.00 0.13 0.00 0.00 -0.13 0.22 0.01 0.00 -0.01 0.27 -0.00 -0.15 0.06 0.00 -0.14 -0.06 0.00 0.00 -0.27 -0.00 0.21 -0.03 0.00 0.22 0.01 -0.00 -0.01 0.27 0.00 -0.15 0.06 0.00 -0.14 -0.06 0.00 0.00 -0.27 0.00 0.21 -0.03 -0.00 -0.02 0.27 -0.00 -0.01 -0.27 -0.00 0.10 0.19 0.00 -0.02 0.27 0.00 -0.01 -0.27 0.00 0.10 0.19 -0.00 -0.13 0.00 0.00 -0.13 0.00 -0.00 -0.10 -0.01 0.00 0.05 -0.25 -0.00 0.18 0.00 0.00 -0.17 0.03 0.00 -0.06 -0.24 -0.00 0.08 -0.03 0.00 0.10 0.01 0.00 -0.05 0.25 -0.00 -0.18 -0.00 0.00 0.17 -0.03 -0.00 0.06 0.24 -0.00 -0.08 0.03 0.00 0.09 -0.26 -0.00 -0.06 -0.25 -0.00 -0.02 0.16 0.00 -0.09 0.26 -0.00 0.06 0.25 -0.00 0.02 -0.16 -0.00 0.01 0.35 -0.00 -0.01 -0.35 -0.00 0.26 -0.14 -0.00 0.19 -0.05 -0.00 0.11 0.05 -0.00 -0.08 0.04 -0.00 -0.22 -0.06 -0.00 -0.24 -0.07 0.00 0.26 -0.14 -0.00 0.19 -0.05 0.00 0.11 0.05 0.00 -0.08 0.04 -0.00 -0.22 -0.06 0.00 -0.24 -0.07 0.00 0.06 -0.05 -0.00 -0.14 -0.06 -0.00 -0.37 0.19 -0.00 0.06 -0.05 0.00 -0.14 -0.06 0.00 -0.37 0.19 0.00 0.02 0.19 0.00 0.02 0.19 -0.00 -0.00 0.00 -0.09 -0.00 0.00 0.05 -0.00 0.00 -0.22 -0.00 -0.00 0.24 0.00 0.00 -0.05 -0.00 -0.00 0.08 0.00 -0.00 -0.09 -0.00 0.00 0.05 0.00 -0.00 -0.22 0.00 -0.00 0.24 -0.00 -0.00 -0.05 0.00 0.00 0.08 -0.00 -0.00 0.43 0.00 0.00 -0.43 -0.00 -0.00 -0.01 -0.00 -0.00 0.43 -0.00 -0.00 -0.43 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.10 0.22 0.00 -0.04 0.16 0.00 -0.01 0.15 -0.00 0.10 0.19 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.10 -0.22 0.00 0.04 -0.16 0.00 0.01 -0.15 -0.00 -0.10 -0.19 0.00 -0.00 -0.01 -0.00 -0.26 0.23 0.00 0.24 0.20 0.00 0.08 -0.14 0.00 0.26 -0.23 -0.00 -0.24 -0.20 0.00 -0.08 0.14 -0.00 0.00 0.32 -0.00 -0.00 -0.32 -0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.20 0.00 -0.00 -0.16 -0.00 -0.00 -0.03 0.00 0.00 -0.07 -0.00 0.00 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.20 0.00 0.00 0.16 0.00 -0.00 0.03 0.00 0.00 0.07 0.00 -0.00 0.34 -0.00 -0.00 0.46 0.00 0.00 0.31 0.00 -0.00 -0.34 -0.00 -0.00 -0.46 -0.00 -0.00 -0.31 -0.00 0.00 0.11 0.00 0.00 -0.11 0.00 -0.00 0.03 -0.00 0.00 -0.04 -0.00 0.00 0.01 -0.00 0.00 0.07 0.00 -0.00 -0.07 0.00 0.00 -0.07 -0.00 0.00 0.03 0.00 -0.00 -0.04 0.00 -0.00 0.01 0.00 -0.00 0.07 -0.00 0.00 -0.07 -0.00 -0.00 -0.07 0.00 -0.00 0.20 -0.00 -0.00 0.42 -0.00 -0.00 0.52 -0.00 -0.00 0.20 0.00 0.00 0.42 0.00 0.00 0.52 -0.00 -0.00 -0.02 0.00 0.00 -0.02 0.00 -0.00 -0.03 0.00 -0.00 0.04 -0.00 -0.00 0.03 -0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 -0.00 0.03 0.00 -0.00 -0.04 -0.00 -0.00 -0.03 -0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.07 0.00 -0.00 -0.25 0.00 0.00 0.37 0.00 -0.00 0.52 0.00 -0.00 0.25 0.00 0.00 -0.37 0.00 -0.00 -0.52 -0.00 0.00 -0.04 -0.00 -0.00 0.04 -0.12 0.05 -0.00 -0.11 0.14 0.00 0.10 0.13 0.00 0.11 -0.14 0.00 -0.09 -0.16 -0.00 -0.08 -0.01 -0.00 -0.12 0.05 0.00 -0.11 0.14 -0.00 0.10 0.13 -0.00 0.11 -0.14 -0.00 -0.09 -0.16 0.00 -0.08 -0.01 0.00 -0.35 0.16 -0.00 -0.33 -0.17 0.00 -0.12 0.05 0.00 -0.35 0.16 0.00 -0.33 -0.17 -0.00 -0.12 0.05 -0.00 0.22 -0.00 -0.00 0.22 -0.00 0.00 -0.16 0.13 -0.00 0.04 -0.20 0.00 0.04 -0.05 -0.00 -0.07 -0.01 0.00 -0.01 -0.22 -0.00 0.14 0.08 0.00 -0.16 0.13 -0.00 0.04 -0.20 0.00 0.04 -0.05 -0.00 -0.07 -0.01 0.00 -0.01 -0.22 -0.00 0.14 0.08 -0.00 0.35 -0.22 -0.00 -0.16 -0.22 0.00 0.13 0.10 0.00 0.35 -0.22 -0.00 -0.16 -0.22 0.00 0.13 0.10 0.00 0.00 0.26 -0.00 0.00 0.26 0.00 0.00 -0.00 0.02 0.00 0.00 -0.13 -0.00 -0.00 0.09 -0.00 0.00 0.04 0.00 -0.00 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.13 0.00 0.00 -0.09 0.00 -0.00 -0.04 -0.00 0.00 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.65 -0.00 -0.00 0.22 0.00 -0.00 0.03 0.00 -0.00 -0.65 -0.00 0.00 -0.22 -0.00 0.00 -0.03 -0.00 0.00 -0.03 0.00 0.00 0.03 0.28 -0.17 -0.00 0.02 0.13 0.00 -0.13 -0.01 -0.00 -0.15 0.01 0.00 0.04 -0.21 -0.00 0.22 0.04 -0.00 -0.28 0.17 -0.00 -0.02 -0.13 0.00 0.13 0.01 -0.00 0.15 -0.01 0.00 -0.04 0.21 -0.00 -0.22 -0.04 -0.00 -0.14 0.14 -0.02 -0.00 -0.21 0.01 0.30 -0.11 0.00 0.14 -0.14 -0.02 0.00 0.21 0.01 -0.30 0.11 0.00 -0.23 -0.01 0.00 0.23 0.01 0.00 0.00 -0.00 0.02 0.00 0.00 -0.12 -0.00 -0.00 0.07 -0.00 0.00 -0.03 0.00 -0.00 0.04 0.00 0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 -0.12 0.00 0.00 0.07 0.00 -0.00 -0.03 -0.00 0.00 0.04 -0.00 -0.00 0.01 -0.00 0.00 0.66 -0.00 -0.00 -0.18 0.00 -0.00 -0.10 0.00 -0.00 0.66 -0.00 0.00 -0.18 -0.00 0.00 -0.10 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.09 0.00 0.00 -0.09 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.09 0.00 0.00 0.09 0.00 -0.00 0.14 0.00 0.00 -0.49 -0.00 -0.00 0.48 0.00 0.00 -0.14 0.00 0.00 0.49 -0.00 -0.00 -0.48 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.09 -0.00 -0.00 0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.09 0.00 0.00 0.09 0.00 -0.00 0.08 -0.00 -0.00 0.50 0.00 0.00 -0.48 -0.00 -0.00 0.08 0.00 0.00 0.50 -0.00 -0.00 -0.48 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.07 0.00 0.08 0.10 -0.00 0.00 -0.03 0.00 -0.00 0.03 -0.00 0.03 -0.04 -0.00 -0.09 -0.10 0.00 -0.08 0.07 0.00 0.08 0.10 -0.00 0.00 -0.03 0.00 -0.00 0.03 0.00 0.03 -0.04 -0.00 -0.09 -0.10 0.00 0.51 0.09 -0.00 0.36 -0.05 0.00 -0.04 -0.22 -0.00 0.51 0.09 0.00 0.36 -0.05 -0.00 -0.04 -0.22 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.08 -0.07 -0.00 -0.08 -0.10 0.00 0.01 0.02 -0.00 0.03 0.00 0.00 0.02 -0.02 -0.00 -0.09 -0.12 -0.00 -0.08 0.07 -0.00 0.08 0.10 0.00 -0.01 -0.02 -0.00 -0.03 -0.00 0.00 -0.02 0.02 -0.00 0.09 0.12 -0.00 -0.52 -0.09 0.00 0.28 -0.03 0.00 -0.01 -0.29 0.00 0.52 0.09 0.00 -0.28 0.03 0.00 0.01 0.29 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.01 0.04 -0.00 -0.01 -0.02 0.00 0.01 0.04 -0.00 0.04 -0.08 -0.00 -0.06 0.04 0.00 0.00 0.02 -0.00 -0.01 -0.04 -0.00 0.01 0.02 0.00 -0.01 -0.04 -0.00 -0.04 0.08 0.00 0.06 -0.04 -0.00 0.01 0.04 0.00 0.46 -0.09 0.00 -0.27 0.44 -0.00 -0.01 -0.04 0.00 -0.46 0.09 0.00 0.27 -0.44 -0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.00 0.01 0.00 -0.02 -0.03 0.00 -0.00 0.01 -0.00 0.01 0.04 -0.00 0.04 -0.06 -0.00 -0.04 0.05 0.00 -0.00 0.01 -0.00 -0.02 -0.03 -0.00 -0.00 0.01 -0.00 0.01 0.04 0.00 0.04 -0.06 -0.00 -0.04 0.05 0.00 -0.11 -0.03 0.00 0.44 -0.07 0.00 -0.25 0.46 -0.00 -0.11 -0.03 0.00 0.44 -0.07 -0.00 -0.25 0.46 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.00 -0.01 -0.02 0.00 0.02 -0.07 -0.00 -0.08 0.11 0.00 -0.12 -0.10 -0.00 0.04 0.05 0.00 -0.02 0.01 0.00 0.01 0.02 0.00 -0.02 0.07 -0.00 0.08 -0.11 0.00 0.12 0.10 -0.00 -0.04 -0.05 0.00 0.02 -0.01 -0.00 0.45 -0.09 -0.00 0.45 0.05 0.00 0.06 -0.17 -0.00 -0.45 0.09 -0.00 -0.45 -0.05 0.00 -0.06 0.17 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.10 0.00 -0.05 0.02 0.00 -0.10 -0.01 0.00 0.03 0.01 -0.00 0.03 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.10 0.00 -0.05 0.02 -0.00 -0.10 -0.01 -0.00 0.03 0.01 0.00 0.03 0.02 -0.00 0.01 0.01 -0.00 0.54 -0.00 -0.00 -0.26 0.03 -0.00 -0.14 0.30 0.00 0.54 -0.00 0.00 -0.26 0.03 0.00 -0.14 0.30 0.00 0.07 0.02 -0.00 0.07 0.02 0.00 -0.02 0.09 0.00 0.07 0.01 -0.00 0.12 0.04 -0.00 -0.14 -0.02 -0.00 -0.01 0.08 0.00 0.06 0.02 -0.00 0.02 -0.09 0.00 -0.07 -0.01 -0.00 -0.12 -0.04 -0.00 0.14 0.02 -0.00 0.01 -0.08 0.00 -0.06 -0.02 0.00 -0.57 0.03 0.00 0.25 0.09 0.00 -0.02 0.19 0.00 0.57 -0.03 0.00 -0.25 -0.09 0.00 0.02 -0.19 0.00 -0.04 -0.07 0.00 0.04 0.07 0.00 -0.02 0.02 0.00 0.00 -0.06 0.00 0.11 0.16 -0.00 0.11 0.16 0.00 -0.04 -0.08 -0.00 0.03 -0.05 -0.00 -0.02 0.02 -0.00 0.00 -0.06 -0.00 0.11 0.16 0.00 0.11 0.16 -0.00 -0.04 -0.08 0.00 0.03 -0.05 -0.00 0.31 -0.07 -0.00 -0.50 -0.08 -0.00 -0.05 0.11 0.00 0.31 -0.07 0.00 -0.50 -0.08 0.00 -0.05 0.11 -0.00 -0.15 -0.14 0.00 -0.15 -0.14 -0.00 0.03 0.04 -0.00 -0.14 0.10 0.00 0.13 -0.22 -0.00 0.23 -0.08 0.00 -0.02 0.05 -0.00 0.02 -0.11 -0.00 0.03 0.04 0.00 -0.14 0.10 -0.00 0.13 -0.22 0.00 0.23 -0.08 -0.00 -0.02 0.05 0.00 0.02 -0.11 0.00 -0.03 0.11 -0.00 -0.04 0.06 0.00 -0.25 0.43 0.00 -0.03 0.11 -0.00 -0.04 0.06 -0.00 -0.25 0.43 -0.00 -0.19 0.15 -0.00 -0.19 0.15 0.00 0.06 0.07 -0.00 0.07 -0.09 -0.00 -0.15 0.08 0.00 0.04 -0.02 0.00 0.04 0.03 0.00 0.02 -0.06 -0.00 -0.06 -0.07 0.00 -0.07 0.09 -0.00 0.15 -0.08 0.00 -0.04 0.02 0.00 -0.04 -0.03 0.00 -0.02 0.06 -0.00 -0.20 -0.10 0.00 -0.32 0.04 -0.00 -0.24 0.48 0.00 0.20 0.10 0.00 0.32 -0.04 -0.00 0.24 -0.48 -0.00 -0.02 0.03 -0.00 0.02 -0.03 -0.00 -0.04 -0.01 0.00 0.09 0.06 -0.00 -0.06 -0.15 0.00 0.02 0.16 0.00 0.07 -0.06 0.00 -0.04 -0.00 0.00 -0.04 -0.01 0.00 0.09 0.06 0.00 -0.06 -0.15 -0.00 0.02 0.16 0.00 0.07 -0.06 -0.00 -0.04 -0.00 0.00 -0.44 0.08 0.00 -0.47 -0.06 -0.00 -0.06 0.02 -0.00 -0.44 0.08 -0.00 -0.47 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.00 -0.00 0.03 -0.00 0.00 -0.02 0.09 0.00 0.02 0.00 -0.00 -0.11 -0.13 0.00 -0.15 -0.02 -0.00 0.17 -0.06 0.00 -0.12 0.13 0.00 0.02 -0.09 0.00 -0.02 -0.00 -0.00 0.11 0.13 0.00 0.15 0.02 -0.00 -0.17 0.06 0.00 0.12 -0.13 -0.00 -0.37 0.01 0.00 -0.33 -0.06 -0.00 0.09 -0.32 -0.00 0.37 -0.01 0.00 0.33 0.06 -0.00 -0.09 0.32 -0.00 0.10 0.02 -0.00 -0.10 -0.02 0.00 -0.09 -0.10 0.00 0.20 0.01 -0.00 -0.05 0.17 0.00 0.08 -0.27 0.00 0.29 -0.01 0.00 -0.15 0.11 0.00 -0.09 -0.10 0.00 0.20 0.01 0.00 -0.05 0.17 -0.00 0.08 -0.27 -0.00 0.29 -0.01 -0.00 -0.15 0.11 0.00 -0.19 0.03 0.00 -0.33 -0.01 0.00 -0.13 0.04 -0.00 -0.19 0.03 -0.00 -0.33 -0.01 0.00 -0.13 0.04 0.00 -0.20 0.07 -0.00 -0.20 0.07 0.00 -0.14 -0.07 0.00 0.22 -0.00 -0.00 -0.16 0.12 0.00 0.00 0.22 0.00 -0.15 -0.07 -0.00 0.02 0.00 0.00 0.14 0.07 -0.00 -0.22 0.00 -0.00 0.16 -0.12 0.00 -0.00 -0.22 -0.00 0.15 0.07 -0.00 -0.02 -0.00 0.00 -0.29 0.02 0.00 0.10 -0.08 -0.00 0.21 -0.39 -0.00 0.29 -0.02 0.00 -0.10 0.08 -0.00 -0.21 0.39 0.00 0.09 -0.06 0.00 -0.09 0.06 0.00 0.18 0.13 -0.00 -0.11 -0.09 0.00 -0.16 -0.00 0.00 0.18 0.02 0.00 0.03 -0.09 -0.00 -0.13 0.06 0.00 0.18 0.13 -0.00 -0.11 -0.09 0.00 -0.16 -0.00 -0.00 0.18 0.02 -0.00 0.03 -0.09 0.00 -0.13 0.06 0.00 0.08 -0.11 -0.00 0.00 -0.11 -0.00 0.15 -0.54 -0.00 0.08 -0.11 0.00 0.00 -0.11 -0.00 0.15 -0.54 0.00 -0.00 0.03 -0.00 -0.00 0.03 0.00 -0.03 -0.20 0.00 -0.05 0.09 0.00 0.12 -0.07 -0.00 0.03 0.06 0.00 -0.05 -0.08 -0.00 -0.03 0.24 0.00 -0.03 -0.20 0.00 -0.05 0.09 -0.00 0.12 -0.07 0.00 0.03 0.06 -0.00 -0.05 -0.08 0.00 -0.03 0.24 -0.00 0.20 0.10 -0.00 0.23 -0.10 0.00 0.29 -0.40 -0.00 0.20 0.10 0.00 0.23 -0.10 -0.00 0.29 -0.40 -0.00 -0.05 0.00 0.00 -0.05 0.00 -0.00 0.02 0.10 -0.00 0.06 -0.02 -0.00 -0.08 -0.10 0.00 0.15 -0.15 0.00 -0.13 -0.00 -0.00 0.03 0.12 0.00 -0.02 -0.10 -0.00 -0.06 0.02 -0.00 0.08 0.10 0.00 -0.15 0.15 0.00 0.13 0.00 -0.00 -0.03 -0.12 0.00 -0.25 -0.01 0.00 0.51 -0.02 0.00 0.18 -0.17 0.00 0.25 0.01 0.00 -0.51 0.02 0.00 -0.18 0.17 0.00 -0.04 0.10 -0.00 0.04 -0.10 -0.00 -0.12 -0.02 0.00 0.15 -0.02 -0.00 0.14 0.19 -0.00 0.19 -0.03 0.00 0.19 -0.09 0.00 -0.18 0.13 0.00 0.12 0.02 0.00 -0.15 0.02 -0.00 -0.14 -0.19 -0.00 -0.19 0.03 0.00 -0.19 0.09 0.00 0.18 -0.13 -0.00 -0.06 -0.01 0.00 -0.24 -0.10 -0.00 0.03 -0.34 -0.00 0.06 0.01 -0.00 0.24 0.10 -0.00 -0.03 0.34 -0.00 -0.29 -0.01 -0.00 0.29 0.01 0.00 0.10 0.07 -0.00 -0.20 0.00 0.00 0.21 -0.04 -0.00 -0.25 0.00 -0.00 0.25 -0.01 0.00 -0.12 -0.00 0.00 0.10 0.07 -0.00 -0.20 0.00 -0.00 0.21 -0.04 0.00 -0.25 0.00 0.00 0.25 -0.01 -0.00 -0.12 -0.00 0.00 0.23 -0.01 -0.00 -0.43 0.00 -0.00 -0.11 -0.05 -0.00 0.23 -0.01 0.00 -0.43 0.00 0.00 -0.11 -0.05 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.00 -0.20 -0.29 0.00 0.22 0.14 -0.00 -0.04 -0.19 0.00 -0.03 -0.23 -0.00 0.07 0.09 0.00 -0.01 -0.23 -0.00 0.20 0.29 -0.00 -0.22 -0.14 -0.00 0.04 0.19 0.00 0.03 0.23 0.00 -0.07 -0.09 0.00 0.01 0.23 -0.00 -0.24 0.17 0.00 -0.07 0.10 0.00 -0.19 0.11 0.00 0.24 -0.17 0.00 0.07 -0.10 0.00 0.19 -0.11 -0.00 -0.03 0.09 -0.00 0.03 -0.09 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.04 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.04 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.45 -0.00 0.48 0.24 0.00 0.00 0.04 0.00 -0.01 -0.45 0.00 0.48 0.24 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.04 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.04 -0.02 0.00 0.00 0.02 0.00 0.01 0.45 0.00 -0.48 -0.24 -0.00 -0.00 -0.02 -0.00 -0.01 -0.46 0.00 0.48 0.24 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.69 0.00 0.00 0.09 0.00 0.02 0.01 0.00 0.02 0.71 0.00 0.00 0.09 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.70 0.00 -0.00 -0.08 -0.00 -0.04 -0.02 -0.00 -0.02 -0.69 -0.00 0.00 0.08 -0.00 0.04 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.04 -0.02 0.00 -0.00 -0.08 -0.00 0.01 0.53 0.00 0.41 0.20 0.00 -0.00 -0.08 -0.00 0.01 0.53 -0.00 0.41 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.00 0.04 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.04 -0.02 0.00 -0.00 -0.09 -0.00 -0.01 -0.53 -0.00 -0.40 -0.20 -0.00 0.00 0.09 0.00 0.01 0.53 -0.00 0.41 0.20 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 7 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 7 7 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 14.00307 178.05310 826.30127 3602.17774 4428.47900 0.99992 0.01262 -0.0 -0.01262 0.99992 0.0 0.0 -0.0 1.0 asymmetric 1 0.10482 0.02404 0.01956 2.18412 0.50101 0.40753 375694.2 134.71 165.93 332.77 357.82 387.60 559.55 594.38 625.27 664.30 676.54 710.79 719.57 799.97 821.74 872.21 943.96 1037.63 1056.00 1140.18 1184.18 1201.84 1213.84 1270.36 1286.48 1290.45 1290.71 1419.10 1420.60 1486.08 1491.26 1607.84 1627.72 1728.46 1801.63 1816.00 1842.28 1915.80 1938.08 2003.74 2012.80 2020.28 2050.24 2055.53 2127.34 2149.37 2190.72 2275.67 2279.69 4621.66 4621.88 4625.88 4625.92 4638.39 4638.47 0.143094 0.152373 0.153317 0.107124 -569.807582 -569.798303 -569.797359 -569.843553 95.616 38.634 97.222 0.000 0.000 2.755 0.889 2.981 41.438 0.889 2.981 30.956 93.838 32.673 22.074 1 0.603 1.954 3.583 2 0.608 1.937 3.177 3 0.653 1.793 1.869 4 0.662 1.765 1.740 5 0.674 1.729 1.600 6 0.757 1.494 1.004 7 0.777 1.442 0.916 8 0.795 1.395 0.844 9 0.819 1.335 0.761 10 0.827 1.316 0.737 11 0.850 1.263 0.673 12 0.856 1.250 0.658 13 0.911 1.127 0.532 14 0.927 1.094 0.502 15 0.965 1.019 0.439 0.532737e-49 -49.273487 -113.456397 0.350992e+17 16.545298 38.096955 0.109736e-63 -63.959650 -147.272537 1 0.219455e+01 0.341346 0.785979 2 0.177382e+01 0.248909 0.573133 3 0.851083e+00 -0.070028 -0.161246 4 0.785269e+00 -0.104982 -0.241729 5 0.717606e+00 -0.144114 -0.331835 6 0.461991e+00 -0.335367 -0.772210 7 0.427262e+00 -0.369305 -0.850357 8 0.399491e+00 -0.398493 -0.917565 9 0.367860e+00 -0.434317 -1.000052 10 0.358648e+00 -0.445332 -1.025414 11 0.334439e+00 -0.475682 -1.095299 12 0.328584e+00 -0.483354 -1.112963 13 0.280618e+00 -0.551884 -1.270759 14 0.269170e+00 -0.569973 -1.312411 15 0.244736e+00 -0.611303 -1.407577 0.722994e+02 1.859135 4.280816 1 0.275079e+01 0.439458 1.011889 2 0.234294e+01 0.369761 0.851406 3 0.148709e+01 0.172337 0.396820 4 0.143094e+01 0.155621 0.358331 5 0.137462e+01 0.138182 0.318176 6 0.118076e+01 0.072162 0.166159 7 0.115769e+01 0.063591 0.146425 8 0.113999e+01 0.056903 0.131023 9 0.112074e+01 0.049506 0.113991 10 0.111533e+01 0.047403 0.109148 11 0.110154e+01 0.042000 0.096709 12 0.109830e+01 0.040722 0.093767 13 0.107336e+01 0.030747 0.070798 14 0.106785e+01 0.028510 0.065646 15 0.105668e+01 0.023945 0.055134 0.400000e+01 0.602060 1.386294 0.933852e+08 7.970278 18.352244 0.129964e+07 6.113825 14.077602 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 -0.0002 0.0002 -25.6255 -62.0001 -76.8996 4.2369 -0.0001 0.0000 29.2162 -7.1583 -22.0579 4.2369 -0.0001 0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0022 -0.0000 -0.0000 -0.0013 -0.0005 -1989.0096 -585.6350 -75.1131 155.6960 -0.0026 1.5038 0.0004 -0.0001 0.0001 -431.1681 -483.8056 -130.0308 -0.0003 -0.0003 1.2278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 4-A -569.9506766 3.778856 0. 3.750367 3.373E-9 9.438E-5 0.1430944 0.1523731 11.0336075,5.3656438,-16.3992513,13.5916326,0.0615185,-0.0104195 C01 [X(C12H6N2)] 0.0000005 -0.0000002 -0.0000845 0.3925294 -0.0019088 0.0012961 1.1400681 0.6232671 0.0024993 -0.0018368 -0.001624 0.0335667 -0.2908256 -0.1371977 -0.0007069 -0.857276 -0.1492268 -0.0026561 0.0012786 -0.000045 0.0085574 -0.4851518 -0.3243992 -0.0014702 -0.56833 -0.3710417 -0.0005651 -0.0008057 0.0002998 0.1697545 -0.9525702 -0.5235474 -0.0025231 -0.4598213 -0.2369503 -0.0006066 -0.0027229 -0.0008499 0.1479512 0.0773631 -0.3494249 0.0012521 0.2810264 0.2893408 0.0002005 -0.000435 -0.0020755 -0.0100482 0.5127781 0.7058569 0.000062 -0.0645957 -0.1026623 -0.0000584 0.0021334 0.00272 -0.0355904 0.392529 -0.001909 0.0012983 1.140068 0.6232663 0.0025058 -0.0017919 -0.0016066 0.0335667 -0.2908255 -0.137197 -0.0006978 -0.8572752 -0.1492262 -0.0026582 0.00123 -0.0000564 0.0085572 -0.4851509 -0.3243993 -0.0014721 -0.5683296 -0.3710413 -0.0005707 -0.0008377 0.0002953 0.1697547 -0.9525731 -0.5235496 -0.0025387 -0.4598239 -0.2369518 -0.0006095 -0.0026657 -0.000813 0.1479509 0.0773679 -0.3494224 0.0012641 0.2810288 0.2893423 0.0001928 -0.0004649 -0.0020654 -0.0100481 0.5127749 0.7058556 0.0000479 -0.0645934 -0.1026616 -0.0000568 0.0021455 0.0027071 -0.0355905 0.1739123 -0.0161311 0.0002073 -0.0498002 0.0755202 -0.0000346 0.0003023 0.0000849 0.1280769 0.0515605 0.0196195 -0.0003145 0.0168218 0.1220486 0.000064 -0.0002959 0.0000936 0.1243724 0.1423718 0.0088912 -0.0000524 -0.0037066 0.1013823 0.0001197 -0.0000265 0.0001598 0.15066 0.1739123 -0.0161311 0.0002056 -0.0498 0.0755202 -0.0000332 0.0003185 0.0000779 0.128077 0.0515605 0.0196197 -0.0003147 0.0168217 0.1220486 0.000069 -0.0003104 0.0000688 0.1243723 0.1423717 0.008891 -0.0000533 -0.0037068 0.1013822 0.0001228 -0.0000223 0.0001673 0.1506599 0.8780317 0.6182409 0.0022482 0.5656118 0.1483217 0.0010322 0.002395 0.0012269 -0.2173004 0.8780337 0.6182425 0.0022622 0.5656119 0.1483217 0.0010431 0.0024124 0.0012345 -0.2173003 280.598204|86.5504284|186.4267697|0.6160503|-0.0775161|43.6579004 0.000173496 0.000000048 0.000000148 -0.000355933 -0.000046143 -0.000002966 0.000234843 -0.000014774 0.000007006 0.000094854 0.000032582 0.000001431 -0.000120388 -0.000055033 0.000005456 0.000111841 -0.000021877 -0.000001730 -0.000173524 -0.000000164 -0.000004038 0.000356174 0.000046606 0.000010830 -0.000234693 0.000013720 -0.000004429 -0.000095385 -0.000031901 -0.000002801 0.000120157 0.000054806 0.000004480 -0.000111753 0.000021904 -0.000000427 0.000082724 0.000021837 0.000001683 0.000008307 0.000000904 -0.000000580 0.000002057 -0.000016034 0.000000128 -0.000082890 -0.000021950 -0.000001998 -0.000008275 -0.000000850 -0.000000134 -0.000002021 0.000016003 -0.000000630 -0.000059388 -0.000030484 -0.000007057 0.000059797 0.000030800 -0.000004371 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:1.5349,1.6788,-.0026;.9346,.4358,-.0014;-.4831,.4178,-.0064;-2.4621,-.7321,-.0104;-3.1818,-1.9713,-.0096;-4.5737,-1.9737,-.0146;-5.1997,-.7339,-.0203;-4.5994,.5092,-.0215;-3.1817,.5272,-.0164;-1.2027,1.6771,-.0124;-.483,2.9163,-.0132;.9089,2.9187,-.0083;1.4862,-.4997,.0031;-2.6079,-2.8929,-.0051;-5.1369,-2.9015,-.0142;-5.151,1.4446,-.026;-1.0569,3.8379,-.0178;1.4721,3.8465,-.0088;-1.128,-.7686,-.0054;-2.5368,1.7136,-.0172; Gaussian 16 27-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:1.5349,1.6788,-.0026;.9346,.4358,-.0014;-.4831,.4178,-.0064;-2.4621,-.7321,-.0104;-3.1818,-1.9713,-.0096;-4.5737,-1.9737,-.0146;-5.1997,-.7339,-.0203;-4.5994,.5092,-.0215;-3.1817,.5272,-.0164;-1.2027,1.6771,-.0124;-.483,2.9163,-.0132;.9089,2.9187,-.0083;1.4862,-.4997,.0031;-2.6079,-2.8929,-.0051;-5.1369,-2.9015,-.0142;-5.151,1.4446,-.026;-1.0569,3.8379,-.0178;1.4721,3.8465,-.0088;-1.128,-.7686,-.0054;-2.5368,1.7136,-.0172; chk=phenazine-H2+.b2.q1.m4.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+.b2.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.b2.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 47 44 752.0231284750 20 20 20 1.00e+00 60 F 0.000000 1.380415 0.000000 2.379654 1.417910 0.000000 4.667850 3.591927 2.288799 0.000000 5.964176 4.768600 3.604287 1.433072 0.000000 7.117358 6.012319 4.738392 2.449608 1.391904 0.000000 7.153782 6.244895 4.855158 2.737613 2.367105 1.388915 0.000000 6.244895 5.534612 4.117342 2.471656 2.857044 2.483054 1.380415 0.000000 4.855158 4.117342 2.700746 1.450334 2.498483 2.862208 2.379654 1.417911 0.000000 2.737612 2.471655 1.450332 2.718475 4.150619 4.969109 4.667850 3.591927 2.288799 0.000000 2.367104 2.857044 2.498483 4.150620 5.583240 6.375458 5.964176 4.768600 3.604286 1.433072 0.000000 1.388915 2.483055 2.862208 4.969109 6.375458 7.348139 7.117358 6.012319 4.738391 2.449608 1.391904 0.000000 2.179054 1.085935 2.172585 3.955165 4.894531 6.236650 6.690043 6.168741 4.779492 3.459534 3.942907 3.466760 0.000000 6.169588 4.861042 3.933897 2.165778 1.085757 2.170187 3.373350 3.942239 3.467922 4.781157 6.185663 6.792855 4.742275 0.000000 8.092768 6.928295 5.716247 3.443975 2.165075 1.085364 2.168593 3.452836 3.947016 6.036678 7.450243 8.392077 7.045173 2.529049 0.000000 6.690041 6.168740 4.779491 3.459534 3.942907 3.466761 2.179055 1.085935 2.172584 3.955164 4.894529 6.236648 6.916162 5.028170 4.346216 0.000000 3.373350 3.942239 3.467921 4.781157 6.185662 6.792853 6.169587 4.861041 3.933896 2.165778 1.085757 2.170187 5.028170 6.907243 7.878217 4.742272 0.000000 2.168594 3.452837 3.947016 6.036678 7.450244 8.392077 8.092768 6.928295 5.716246 3.443975 2.165075 1.085364 4.346216 7.878218 9.445358 7.045171 2.529049 0.000000 3.616757 2.388496 1.350328 1.334655 2.380106 3.650430 4.071915 3.699213 2.428324 2.446809 3.740924 4.212489 2.627973 2.588998 4.541024 4.591681 4.607084 5.297134 0.000000 4.071915 3.699213 2.428323 2.446809 3.740923 4.212488 3.616757 2.388496 1.350327 1.334655 2.380106 3.650430 4.591681 4.607084 5.297133 2.627972 2.588997 4.541023 2.854164 0.000000 C12H6N2(1+,4) 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:3.4874,-.7951,0;2.3125,-1.5199,0;1.1078,-.7721,0;-1.1789,-.6765,0;-2.4524,-1.3337,0;-3.6269,-.5867,0;-3.4874,.7951,0;-2.3125,1.5199,0;-1.1078,.7721,0;1.1789,.6765,0;2.4524,1.3337,0;3.6269,.5867,-.0001;2.2741,-2.6052,0;-2.4645,-2.4194,0;-4.6009,-1.0658,0;-2.2741,2.6052,0;2.4645,2.4194,0;4.6009,1.0658,-.0001;-.0741,-1.4252,.0001;.0741,1.4252,.0001; 2.1841201 0.5010139 0.4075307 16 -570.109023953 3.7791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 0.36196 0.02407 0.04374 -0.01111 0.05480 0.00891 0.36196 0.02407 0.04374 -0.01111 0.05480 0.00891 0.00905 0.00124 0.01062 0.00905 0.00124 0.01062 0.02657 0.02657 135.63584 9.01942 16.38915 -4.16159 20.53526 3.33735 135.63586 9.01940 16.38919 -4.16158 20.53526 3.33734 13.48375 1.84265 15.82111 13.48379 1.84266 15.82111 2.86134 2.86134 48.39824 3.21835 5.84806 -1.48496 7.32749 1.19085 48.39825 3.21835 5.84807 -1.48495 7.32749 1.19085 4.81134 0.65750 5.64537 4.81135 0.65751 5.64537 1.02100 1.02100 45.24325 3.00855 5.46683 -1.38816 6.84983 1.11322 45.24325 3.00855 5.46685 -1.38815 6.84983 1.11322 4.49770 0.61464 5.27735 4.49771 0.61464 5.27736 0.95444 0.95444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.539480 -0.008089 0.069121 0.046633 -0.101275 -0.001850 0.539480 -0.008089 0.069121 0.046633 -0.101275 -0.001850 -0.006868 -0.015943 -0.000149 -0.006867 -0.015943 -0.000149 -0.147664 -0.147664 -0.180065 -0.111933 0.008941 0.020480 -0.122559 0.106566 -0.180065 -0.111932 0.008941 0.020479 -0.122559 0.106567 0.022604 0.024706 0.015945 0.022604 0.024706 0.015945 -0.184533 -0.184533 -0.359414 0.120021 -0.078062 -0.067113 0.223834 -0.104716 -0.359415 0.120021 -0.078062 -0.067113 0.223833 -0.104716 -0.015736 -0.008763 -0.015796 -0.015736 -0.008763 -0.015796 0.332197 0.332196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.745814 0.035665 -0.042245 -0.011636 -0.049982 -0.026920 -0.745814 0.035665 -0.042245 -0.011636 -0.049982 -0.026920 0.020635 -0.000620 0.013421 0.020635 -0.000620 0.013421 -0.003200 -0.003200 -0.000027 0.000004 -0.000003 0.000006 -0.000013 -0.000001 0.000025 -0.000007 0.000008 -0.000005 0.000019 -0.000003 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000001 0.000000 0.000001 0.000023 -0.000006 0.000002 -0.000001 -0.000009 0.000006 -0.000004 0.000003 -0.000004 0.000001 0.000006 -0.000002 -0.000000 0.000000 0.000000 0.000001 0.000000 -0.000001 0.000017 -0.000021 PT17557.300S 2020-01-27T23:50:31.000 -14.51759 -14.51757 -10.40564 -10.40562 -10.40233 -10.40232 -10.39763 -10.39763 -10.38250 -10.38250 -10.38158 -10.38158 -10.37051 -10.37051 -1.16861 -1.10276 -1.05708 -1.02913 -0.95755 -0.94165 -0.92565 -0.86310 -0.82465 -0.79822 -0.78515 -0.74252 -0.72048 -0.68687 -0.66872 -0.64236 -0.62736 -0.62725 -0.62695 -0.61771 -0.61149 -0.56359 -0.56307 -0.55980 -0.54194 -0.51677 -0.49596 -0.45876 -0.44171 -0.43775 -0.43067 -0.42308 -0.41750 -0.28770 -0.20759 -0.20047 -0.18084 -0.13698 -0.12106 -0.10671 -0.09788 -0.09712 -0.08120 -0.07441 -0.07088 -0.06582 -0.06081 -0.05327 -0.05120 -0.04783 -0.04640 -0.02998 -0.02639 -0.02343 -0.01784 -0.01547 -0.00654 0.00001 0.00079 0.00898 0.00901 0.01454 0.01588 0.01992 0.02150 0.02217 0.02551 0.02705 0.02834 0.02956 0.03097 0.03967 0.04113 0.04823 0.06177 0.06805 0.06923 0.07715 0.08483 0.08696 0.09011 0.09110 0.09323 0.09408 0.09939 0.10100 0.10695 0.11231 0.11422 0.12184 0.13419 0.13439 0.13693 0.14268 0.14729 0.14794 0.15162 0.15329 0.15386 0.16440 0.16506 0.17147 0.17352 0.17667 0.17952 0.18582 0.18951 0.20339 0.20821 0.21113 0.21131 0.21462 0.22619 0.22838 0.23827 0.23979 0.24586 0.24872 0.26096 0.26302 0.27544 0.27855 0.28454 0.29145 0.29985 0.30207 0.30237 0.31766 0.31954 0.32844 0.33587 0.33959 0.34650 0.34744 0.35665 0.36167 0.36986 0.37608 0.37786 0.38089 0.38332 0.38672 0.40287 0.40430 0.40683 0.40926 0.41352 0.41389 0.42717 0.42965 0.43853 0.44301 0.44607 0.45527 0.46293 0.46541 0.47901 0.47960 0.48181 0.48708 0.49535 0.49781 0.50987 0.51234 0.52347 0.52770 0.52880 0.53755 0.54089 0.54213 0.54703 0.54949 0.55765 0.57003 0.57246 0.57357 0.57735 0.58530 0.58844 0.59223 0.59693 0.60929 0.61490 0.62411 0.63185 0.63981 0.64117 0.65368 0.65617 0.66399 0.67051 0.67520 0.68323 0.69052 0.69397 0.69957 0.70804 0.71640 0.72066 0.72889 0.74178 0.74340 0.76275 0.77811 0.78042 0.78719 0.79622 0.80172 0.80208 0.81080 0.82925 0.83012 0.83956 0.84428 0.87705 0.88633 0.88872 0.88994 0.90707 0.91781 0.95944 0.96580 0.96891 0.97886 0.99102 0.99946 1.00356 1.01138 1.02421 1.03691 1.05646 1.05829 1.06649 1.08866 1.09881 1.10192 1.12228 1.13125 1.13683 1.15538 1.15803 1.16087 1.16241 1.18816 1.19242 1.19410 1.19610 1.21268 1.22046 1.23595 1.23651 1.23922 1.25164 1.27020 1.28022 1.28334 1.28611 1.29368 1.29576 1.32221 1.33432 1.34346 1.34718 1.35006 1.35214 1.35702 1.36867 1.38752 1.38925 1.38936 1.39386 1.39825 1.43741 1.43763 1.44178 1.45315 1.45919 1.48838 1.51196 1.51696 1.52489 1.54354 1.56737 1.57109 1.57683 1.58614 1.59065 1.59261 1.62333 1.63790 1.64140 1.66435 1.68291 1.70116 1.73067 1.73252 1.73604 1.76648 1.77549 1.78205 1.79605 1.81244 1.81791 1.82524 1.83622 1.84426 1.84688 1.84764 1.85297 1.88121 1.88215 1.89645 1.92489 1.95720 1.95936 1.96234 1.96938 1.98191 2.02104 2.04386 2.06648 2.08652 2.10006 2.10034 2.11492 2.11840 2.13444 2.18375 2.18876 2.20614 2.22480 2.24323 2.25397 2.25959 2.27827 2.31135 2.34167 2.36566 2.37464 2.39077 2.41053 2.41400 2.42319 2.43242 2.46824 2.47813 2.48767 2.50572 2.50620 2.51579 2.51739 2.52634 2.54619 2.55343 2.57539 2.59310 2.60948 2.61753 2.61820 2.62241 2.62608 2.63584 2.65316 2.66588 2.67473 2.68300 2.68782 2.69409 2.70096 2.71054 2.71423 2.72358 2.74628 2.75004 2.75551 2.79997 2.80813 2.81712 2.81944 2.83328 2.83921 2.85400 2.85558 2.86641 2.89895 2.90533 2.90657 2.91490 2.91866 2.94031 2.95368 2.96899 2.97818 2.98049 2.98674 3.02136 3.04234 3.04243 3.05648 3.06778 3.07023 3.08210 3.09014 3.10377 3.11694 3.12121 3.13335 3.15262 3.15711 3.16743 3.17445 3.17851 3.18620 3.21035 3.22071 3.25128 3.26183 3.28398 3.30225 3.30935 3.31253 3.35685 3.37695 3.38956 3.39339 3.40565 3.43014 3.45176 3.47045 3.49138 3.50347 3.51555 3.51850 3.53257 3.54995 3.56215 3.56901 3.58364 3.58645 3.59979 3.60690 3.61751 3.63321 3.64569 3.65108 3.69181 3.71540 3.72823 3.75148 3.75510 3.76235 3.76444 3.82325 3.84136 3.84343 3.85604 3.86083 3.91092 3.95748 3.96348 3.96491 3.96713 3.97781 4.06575 4.07440 4.08688 4.10896 4.11031 4.12151 4.13797 4.16405 4.16587 4.16614 4.17648 4.18580 4.24578 4.24769 4.26781 4.28819 4.30906 4.32172 4.32325 4.32388 4.36899 4.38816 4.39139 4.40254 4.43656 4.44626 4.46620 4.49571 4.51079 4.53420 4.54929 4.56723 4.59279 4.59406 4.60824 4.62286 4.64112 4.68207 4.70921 4.71185 4.71724 4.74527 4.75195 4.77615 4.80074 4.82353 4.83058 4.85275 4.93769 4.99917 5.08200 5.11556 5.19294 5.20226 5.35731 5.48238 5.53681 5.58070 5.59019 5.63094 5.63859 5.70082 5.76556 5.76629 6.16132 6.17875 6.18021 6.27510 6.32114 6.74486 6.87427 6.87652 6.90097 6.90653 6.98829 7.00245 7.01046 7.02103 7.02410 7.03663 7.03921 7.05451 7.06042 7.08975 7.13573 7.15264 7.22324 7.22748 7.23858 7.27057 7.28905 7.29367 7.30832 7.31946 7.32037 7.37180 7.37285 7.39031 7.40207 7.42422 7.44077 7.45760 7.45809 7.46564 7.55866 7.58282 7.63644 7.64866 7.65020 7.67746 7.69462 7.69916 7.75912 7.76986 7.83107 7.84941 7.93635 7.99192 8.00877 8.04732 8.06787 8.09467 8.10489 8.13036 8.21439 8.21878 8.23200 8.23489 8.24329 8.24853 8.25052 8.27993 8.28074 8.37585 8.39671 8.41388 8.47082 8.53931 8.54674 8.58656 9.09180 9.11884 9.33547 9.35057 9.45711 9.47243 9.58405 9.58763 10.16548 10.22956 10.26690 10.39705 10.45905 10.55668 10.94667 11.06230 11.09294 11.51264 24.54413 24.68970 24.92891 24.97254 25.09406 25.09613 25.42743 25.42935 25.57383 25.58627 25.79311 25.79450 36.02728 36.19092 -14.51441 -14.51440 -10.40507 -10.40505 -10.40314 -10.40313 -10.38030 -10.38030 -10.37970 -10.37970 -10.37738 -10.37738 -10.37080 -10.37080 -1.16372 -1.09592 -1.04557 -1.01201 -0.94738 -0.93453 -0.90619 -0.85509 -0.80977 -0.79215 -0.77639 -0.73715 -0.70467 -0.67953 -0.66002 -0.63126 -0.62102 -0.61862 -0.61794 -0.60288 -0.60155 -0.55529 -0.55305 -0.54880 -0.52577 -0.49493 -0.49147 -0.43388 -0.43305 -0.43178 -0.35657 -0.26662 -0.26099 -0.26041 -0.19644 -0.18328 -0.16765 -0.12040 -0.11588 -0.10571 -0.09662 -0.09598 -0.07996 -0.07276 -0.06777 -0.06427 -0.05886 -0.05190 -0.04696 -0.04106 -0.03787 -0.02811 -0.02336 -0.02116 -0.01559 -0.01121 -0.00518 0.00129 0.00223 0.01032 0.01325 0.01654 0.01733 0.02113 0.02426 0.02590 0.02786 0.02887 0.03220 0.03301 0.03323 0.04276 0.04291 0.04902 0.06220 0.07200 0.07330 0.08323 0.08723 0.09221 0.09234 0.09374 0.09513 0.09648 0.10166 0.10469 0.11033 0.11453 0.11670 0.12778 0.13421 0.13613 0.13805 0.14916 0.14988 0.15184 0.15485 0.15711 0.15832 0.16532 0.16865 0.17406 0.17866 0.18076 0.18828 0.18841 0.19341 0.20547 0.21062 0.21155 0.21319 0.21616 0.22853 0.23472 0.24064 0.24320 0.24849 0.25231 0.26543 0.26866 0.27907 0.28074 0.29025 0.30114 0.30419 0.30776 0.30864 0.32504 0.32977 0.33276 0.34043 0.34107 0.35250 0.35365 0.36145 0.37427 0.37553 0.37938 0.38750 0.39005 0.39173 0.39395 0.41118 0.41414 0.41417 0.41547 0.41959 0.42042 0.43215 0.43269 0.44253 0.44590 0.45535 0.46397 0.46759 0.46960 0.48198 0.48446 0.48506 0.49291 0.50137 0.50148 0.51542 0.51613 0.52689 0.53216 0.53227 0.54177 0.54716 0.54846 0.54903 0.55298 0.56489 0.57449 0.57627 0.57837 0.58192 0.59198 0.59301 0.59592 0.60089 0.61295 0.61888 0.62659 0.63690 0.64183 0.64801 0.65535 0.66068 0.67059 0.67379 0.67891 0.68671 0.69404 0.69636 0.70482 0.71249 0.71772 0.72240 0.73369 0.74558 0.74779 0.76645 0.78230 0.78575 0.79039 0.80112 0.80433 0.80502 0.81343 0.83289 0.83487 0.84352 0.84705 0.88016 0.89040 0.89382 0.89511 0.91065 0.92042 0.96474 0.97133 0.97344 0.98107 0.99245 1.00780 1.00787 1.02318 1.02975 1.04723 1.06189 1.06368 1.07565 1.09416 1.10520 1.10804 1.12623 1.13589 1.14171 1.16030 1.16169 1.16402 1.16788 1.19477 1.19864 1.19958 1.19982 1.21608 1.22430 1.24113 1.24185 1.24630 1.25862 1.27592 1.29266 1.29270 1.29502 1.30330 1.30657 1.32609 1.34593 1.34639 1.35555 1.36073 1.36133 1.36382 1.37786 1.39242 1.39356 1.39441 1.40165 1.40343 1.44467 1.44772 1.44774 1.45984 1.46522 1.50082 1.52229 1.52376 1.53300 1.55768 1.57196 1.57773 1.59545 1.59747 1.60124 1.61473 1.63541 1.64561 1.64597 1.67253 1.68998 1.70739 1.73369 1.73985 1.74089 1.77146 1.77819 1.79197 1.80481 1.81777 1.82298 1.82983 1.84409 1.85170 1.85712 1.85965 1.86097 1.88695 1.88699 1.90828 1.93560 1.96204 1.96524 1.97105 1.97611 1.99090 2.02820 2.05448 2.08026 2.10006 2.10826 2.11247 2.12588 2.12692 2.14522 2.19262 2.19647 2.22122 2.23214 2.24816 2.26188 2.26534 2.28224 2.31811 2.36184 2.37547 2.38444 2.39947 2.41439 2.42244 2.43304 2.44554 2.47696 2.49142 2.49467 2.51677 2.51753 2.52347 2.53251 2.53273 2.57110 2.57306 2.58279 2.60087 2.62190 2.62475 2.63454 2.63572 2.63574 2.64392 2.66108 2.67748 2.68598 2.68945 2.69667 2.70177 2.71316 2.71921 2.72340 2.72506 2.75614 2.76090 2.76715 2.80560 2.81611 2.82806 2.83050 2.84196 2.85427 2.85754 2.86823 2.87355 2.90756 2.91282 2.91596 2.92210 2.92984 2.94674 2.96203 2.97387 2.98947 2.99357 2.99823 3.02751 3.05614 3.05718 3.06744 3.07590 3.08224 3.09406 3.09806 3.11430 3.12423 3.12932 3.14116 3.15972 3.16483 3.17444 3.18903 3.19169 3.19580 3.22215 3.22806 3.25582 3.26611 3.29046 3.30664 3.31669 3.31939 3.36738 3.38197 3.39427 3.39760 3.41524 3.43679 3.45922 3.47852 3.49994 3.51065 3.52331 3.52646 3.53743 3.55564 3.57111 3.57569 3.58887 3.59740 3.60655 3.61508 3.62933 3.64261 3.65448 3.65712 3.69813 3.72375 3.73907 3.75966 3.75991 3.77234 3.77888 3.83652 3.84703 3.84854 3.86196 3.86714 3.91680 3.96056 3.96816 3.97253 3.97765 3.98240 4.06925 4.07814 4.09031 4.11394 4.11703 4.13249 4.14458 4.17495 4.17660 4.18377 4.18649 4.19034 4.25089 4.26151 4.27257 4.29434 4.31839 4.32979 4.33084 4.33088 4.37397 4.39320 4.39828 4.40985 4.44350 4.45288 4.47312 4.49969 4.51911 4.53916 4.55466 4.57661 4.60210 4.60421 4.61368 4.63262 4.64932 4.68704 4.71606 4.71684 4.72189 4.75313 4.75597 4.78463 4.80672 4.83213 4.83299 4.86051 4.94358 5.00576 5.08469 5.12194 5.19769 5.21264 5.36095 5.49139 5.54053 5.58557 5.59426 5.63803 5.64651 5.70396 5.76941 5.77373 6.16559 6.18706 6.19011 6.28255 6.32579 6.74793 6.90675 6.91114 6.93813 6.93920 7.02113 7.03108 7.03221 7.04092 7.04573 7.04719 7.06004 7.06106 7.06528 7.09915 7.15903 7.17678 7.22549 7.24037 7.25209 7.27974 7.29888 7.30738 7.31437 7.32702 7.32809 7.37447 7.37498 7.39268 7.40861 7.42782 7.44543 7.46263 7.46770 7.47537 7.57316 7.59461 7.65513 7.65724 7.65858 7.69981 7.70519 7.70614 7.76831 7.77323 7.83913 7.85324 7.93854 7.99957 8.01455 8.05333 8.07421 8.09903 8.11381 8.13933 8.22125 8.23459 8.23536 8.23834 8.25372 8.25468 8.25568 8.28340 8.28414 8.38014 8.40095 8.41797 8.47526 8.54278 8.54912 8.58820 9.09917 9.12562 9.33920 9.35412 9.46237 9.47767 9.58705 9.59051 10.17823 10.24225 10.27968 10.41061 10.47215 10.56967 10.95388 11.06491 11.09864 11.51466 24.54886 24.69763 24.93985 24.98014 25.09491 25.09662 25.43116 25.43353 25.57785 25.59051 25.79734 25.79883 36.03065 36.19431 4-A. 0.5318 0.8469 -0.0 0.0 0.0 1.0 0.8469 -0.5318 -0.0 -0.6483 -0.3594 1.0078 -87.002 -48.23 135.232 -31.044 -17.21 48.254 -29.021 -16.088 45.109 1 C 13 -0.2964 0.9551 0.0 0.9551 0.2964 -0.0 0.0 -0.0 1.0 -0.123 0.003 0.12 -16.506 0.4 16.106 -5.89 0.143 5.747 -5.506 0.133 5.372 2 C 13 0.0 -0.0 1.0 0.4582 0.8889 0.0 0.8889 -0.4582 -0.0 -0.0781 -0.0128 0.0909 -10.475 -1.722 12.197 -3.738 -0.615 4.352 -3.494 -0.574 4.069 3 C 13 -0.0 0.0 1.0 0.3556 0.9346 0.0 0.9346 -0.3556 0.0 -0.0671 0.0161 0.0511 -9.006 2.154 6.852 -3.214 0.769 2.445 -3.004 0.719 2.286 4 C 13 0.6292 0.7773 0.0 0.7773 -0.6292 0.0 -0.0 -0.0 1.0 -0.163 -0.0608 0.2238 -21.876 -8.161 30.036 -7.806 -2.912 10.718 -7.297 -2.722 10.019 5 C 13 0.0 -0.0 1.0 0.9736 0.2284 0.0 -0.2284 0.9736 0.0 -0.1047 -0.0082 0.1129 -14.052 -1.096 15.148 -5.014 -0.391 5.405 -4.687 -0.366 5.053 6 C 13 0.5318 0.8469 -0.0 0.0 0.0 1.0 0.8469 -0.5318 0.0 -0.6483 -0.3594 1.0078 -87.002 -48.23 135.232 -31.044 -17.21 48.254 -29.021 -16.088 45.109 7 C 13 -0.2964 0.9551 -0.0 0.9551 0.2964 1.0E-4 -1.0E-4 0.0 1.0 -0.123 0.003 0.12 -16.506 0.4 16.106 -5.89 0.143 5.747 -5.506 0.133 5.372 8 C 13 -0.0 0.0 1.0 0.4582 0.8889 0.0 0.8889 -0.4582 1.0E-4 -0.0781 -0.0128 0.0909 -10.475 -1.722 12.197 -3.738 -0.615 4.352 -3.494 -0.574 4.069 9 C 13 0.0 -0.0 1.0 0.3556 0.9346 -0.0 0.9346 -0.3556 -0.0 -0.0671 0.0161 0.0511 -9.006 2.154 6.852 -3.214 0.769 2.445 -3.004 0.718 2.286 10 C 13 0.6292 0.7773 -0.0 0.7773 -0.6292 -0.0 1.0E-4 0.0 1.0 -0.163 -0.0608 0.2238 -21.876 -8.161 30.036 -7.806 -2.912 10.718 -7.297 -2.722 10.019 11 C 13 0.0 0.0 1.0 0.9736 0.2284 -0.0 -0.2284 0.9736 -0.0 -0.1047 -0.0082 0.1129 -14.052 -1.096 15.148 -5.014 -0.391 5.405 -4.687 -0.366 5.053 12 C 13 0.8891 -0.4576 -1.0E-4 1.0E-4 -0.0 1.0 0.4576 0.8891 -0.0 -0.0175 -0.0157 0.0332 -9.331 -8.396 17.727 -3.329 -2.996 6.325 -3.112 -2.801 5.913 13 H 1 0.9999 0.0152 0.0 -0.0 -0.0 1.0 -0.0152 0.9999 0.0 -0.016 -0.0088 0.0247 -8.512 -4.675 13.187 -3.037 -1.668 4.705 -2.839 -1.56 4.399 14 H 1 -0.0 -0.0 1.0 0.8701 -0.4928 0.0 0.4928 0.8701 0.0 -0.0158 -0.0078 0.0235 -8.428 -4.135 12.563 -3.007 -1.476 4.483 -2.811 -1.379 4.191 15 H 1 0.8891 -0.4576 3.0E-4 -3.0E-4 1.0E-4 1.0 0.4576 0.8891 0.0 -0.0175 -0.0157 0.0332 -9.331 -8.396 17.727 -3.329 -2.996 6.325 -3.112 -2.801 5.913 16 H 1 0.9999 0.0152 -1.0E-4 1.0E-4 0.0 1.0 -0.0152 0.9999 0.0 -0.016 -0.0088 0.0247 -8.512 -4.675 13.187 -3.037 -1.668 4.705 -2.839 -1.56 4.399 17 H 1 0.0 0.0 1.0 0.8701 -0.4928 -0.0 0.4928 0.8701 -0.0 -0.0158 -0.0078 0.0235 -8.428 -4.135 12.563 -3.007 -1.476 4.483 -2.811 -1.379 4.191 18 H 1 0.0858 0.9963 -0.0 0.9963 -0.0858 0.0 0.0 0.0 1.0 -0.1848 -0.1474 0.3322 -7.128 -5.684 12.812 -2.543 -2.028 4.572 -2.378 -1.896 4.274 19 N 14 -0.0000 -0.0000 -0.0002 0.0002 -26.1047 -63.0082 -78.2990 4.4509 -0.0001 0.0000 29.6993 -7.2042 -22.4951 4.4509 -0.0001 0.0000 -0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0022 -0.0000 -0.0000 -0.0013 -0.0006 -2024.5754 -601.6948 -83.4116 164.8628 -0.0029 2.4138 0.0004 -0.0001 0.0000 -439.0948 -495.8063 -134.7790 -0.0004 -0.0003 1.8028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BELVIS26 ZGHIDA 2020-01-27T00:00:00.000 0 phenazine-H2+.b2.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-570.109024 S2=3.779139 S2-1=0. S2A=3.750377 RMSD=4.506e-09 Dipole=-0.0000005,-0.0000008,-0.0000831 Quadrupole=11.1345663,5.5897046,-16.7242709,13.8369595,0.0623798,-0.0110435 PG=C01 [X(C12H6N2)] 0 1.5349129695 1.678832925 -0.0026377661 0 0.9346427643 0.43576382 -0.0013780373 0 -0.4831451761 0.4178098683 -0.0063961169 0 -2.4621209137 -0.7320770776 -0.0103781838 0 -3.1818480969 -1.9713059719 -0.0096484288 0 -4.5737412609 -1.9736981642 -0.014637688 0 -5.1997153464 -0.7338550762 -0.0202614625 0 -4.5994451158 0.5092136772 -0.0214987881 0 -3.1816573846 0.5271683658 -0.016376392 0 -1.2026811072 1.677054169 -0.012388925 0 -0.4829541296 2.9162833273 -0.0132396016 0 0.9089389426 2.9186759125 -0.0082733341 0 1.4861869454 -0.4996689697 0.0031210187 0 -2.6078781653 -2.8929385716 -0.0050856569 0 -5.1368962064 -2.9015298238 -0.0141505845 0 -5.1509875014 1.4446475574 -0.0260053495 0 -1.0569250147 3.837915185 -0.0178160011 0 1.4720935826 3.846507729 -0.0088025562 0 -1.1279752794 -0.7686042094 -0.0054428487 0 -2.5368275059 1.7135817277 -0.0172452978