Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H2+.b1.q0.m3 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 45 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 0 3 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;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2+.b1.q0.m3.gjf-169242/Gau-6880.inp" -scrdir="/temporal/zghida/phenazine-H2+.b1.q0.m3.gjf-169242/" chk=phenazine-H2+.b1.q0.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2+.b1.q0.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 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 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 120.4489 120.7675 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 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 12 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 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 18 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 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 2 2 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 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 3 13 11 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 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 1 -0.1018 -179.9786 0.078 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 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 741.2530900514 20 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01678 0.01681 0.01684 0.01689 0.01692 0.01697 0.01724 0.01920 0.01970 0.01977 0.01980 0.02038 0.02131 0.02151 0.02222 0.02232 0.02348 0.12110 0.15857 0.16000 0.16000 0.16000 0.16076 0.22000 0.22679 0.22988 0.23827 0.24485 0.25000 0.25000 0.25000 0.27189 0.28057 0.33622 0.33629 0.33632 0.33683 0.33717 0.35140 0.35965 0.37681 0.38632 0.38896 0.40504 0.40946 0.41750 0.42935 0.43045 0.45768 0.49681 0.49891 0.50096 0.50330 0.53810 -1.45876866e-06 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 D49 2.55297 2.70179 2.72862 2.05361 2.74094 2.52359 2.69682 2.72962 2.54154 2.58949 2.05021 2.69670 2.05190 2.58949 2.05190 2.69682 2.05021 2.54154 2.72862 2.52359 2.55297 2.05361 2.12758 2.07586 2.14933 2.05800 2.07975 2.08321 2.12022 2.07821 2.08646 2.11851 2.09618 2.05364 2.13337 2.10879 2.09456 2.07983 2.10880 2.07983 2.09456 2.09618 2.13337 2.05364 2.07821 2.11851 2.08646 2.07975 2.12022 2.08321 2.07586 2.05800 2.14933 2.12758 2.04445 2.04445 0.00004 3.14157 -0.00005 -0.00003 -3.14157 -3.14157 0.00008 0.00004 3.14156 3.14157 -0.00009 -3.14142 0.00023 0.00007 -3.14147 -3.14153 0.00011 -0.00025 -3.14149 3.14136 0.00012 3.14136 -0.00024 0.00009 -3.14158 -3.14156 -0.00004 -0.00007 3.14155 -3.14159 0.00004 -0.00011 -3.14153 3.14145 0.00003 0.00026 3.14151 -3.14149 -0.00024 0.00003 -3.14121 -0.00005 -3.14157 -3.14157 0.00010 -0.00004 3.14148 0.00005 3.14157 -0.00007 0.00011 0.00003 0.00002 -0.00000 -0.00007 -0.00016 -0.00017 0.00021 0.00011 0.00001 -0.00010 0.00001 0.00011 0.00001 -0.00016 0.00001 0.00021 0.00003 -0.00007 -0.00007 0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00001 -0.00006 0.00007 0.00005 -0.00009 0.00004 -0.00003 0.00008 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00008 0.00005 0.00004 -0.00009 -0.00001 0.00007 -0.00006 0.00003 -0.00005 0.00002 -0.00002 -0.00011 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00035 0.00027 0.00053 0.00007 0.00028 -0.00043 -0.00026 -0.00001 0.00027 0.00009 0.00010 -0.00024 0.00007 0.00009 0.00007 -0.00026 0.00010 0.00027 0.00053 -0.00043 -0.00035 0.00007 0.00015 -0.00009 0.00065 -0.00056 -0.00005 0.00014 -0.00008 0.00005 0.00014 -0.00019 -0.00007 0.00005 0.00002 0.00002 -0.00013 0.00011 0.00003 0.00011 -0.00013 -0.00007 0.00002 0.00006 0.00005 -0.00019 0.00014 -0.00006 -0.00008 0.00014 -0.00009 -0.00056 0.00065 0.00015 0.00027 0.00027 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00005 -0.00002 0.00003 -0.00003 0.00003 -0.00006 0.00004 -0.00005 0.00005 -0.00006 -0.00007 0.00007 0.00004 0.00001 -0.00002 -0.00003 -0.00004 -0.00000 -0.00001 -0.00005 -0.00000 -0.00004 0.00001 0.00009 -0.00000 0.00004 -0.00005 -0.00001 0.00009 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00021 -0.00011 0.00002 -0.00014 0.00002 -0.00036 -0.00053 0.00049 0.00027 -0.00005 -0.00018 -0.00002 0.00026 -0.00002 -0.00036 -0.00005 0.00049 -0.00012 0.00002 -0.00001 0.00002 -0.00016 0.00020 -0.00011 -0.00010 -0.00005 -0.00027 0.00032 0.00016 -0.00045 0.00029 -0.00011 0.00049 -0.00038 -0.00005 0.00011 -0.00006 -0.00005 -0.00007 0.00012 -0.00011 -0.00038 0.00049 0.00016 0.00029 -0.00045 -0.00005 0.00032 -0.00027 0.00020 -0.00010 -0.00011 -0.00016 -0.00061 -0.00061 -0.00002 0.00002 0.00005 0.00004 -0.00006 0.00000 -0.00010 -0.00009 0.00002 0.00001 0.00012 -0.00032 -0.00043 -0.00004 -0.00019 -0.00005 -0.00019 0.00042 -0.00030 0.00042 -0.00029 0.00051 0.00051 -0.00024 -0.00009 -0.00009 0.00006 0.00014 0.00009 -0.00001 -0.00006 0.00025 -0.00006 0.00030 -0.00002 -0.00052 0.00018 -0.00022 0.00048 -0.00003 -0.00074 0.00012 -0.00003 0.00002 -0.00013 0.00011 0.00022 -0.00010 0.00005 -0.00036 0.00048 0.00042 0.00009 0.00014 -0.00041 -0.00062 -0.00054 0.00076 0.00035 0.00004 -0.00041 0.00005 0.00035 0.00005 -0.00062 0.00004 0.00076 0.00042 -0.00041 -0.00036 0.00009 -0.00001 0.00011 0.00054 -0.00065 -0.00010 -0.00013 0.00024 0.00021 -0.00032 0.00011 -0.00018 0.00055 -0.00036 -0.00002 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00018 -0.00037 0.00055 0.00021 0.00011 -0.00032 -0.00010 0.00024 -0.00013 0.00011 -0.00065 0.00054 -0.00001 -0.00034 -0.00034 -0.00002 0.00001 0.00005 0.00003 -0.00006 0.00000 -0.00009 -0.00007 0.00003 0.00002 0.00011 -0.00029 -0.00038 -0.00007 -0.00015 -0.00008 -0.00016 0.00036 -0.00025 0.00038 -0.00024 0.00045 0.00044 -0.00017 -0.00005 -0.00008 0.00004 0.00011 0.00005 -0.00001 -0.00007 0.00020 -0.00006 0.00026 -0.00001 -0.00043 0.00018 -0.00018 0.00043 -0.00004 -0.00066 0.00010 -0.00003 0.00001 -0.00012 0.00010 0.00019 -0.00009 0.00004 2.55261 2.70228 2.72903 2.05370 2.74108 2.52319 2.69620 2.72908 2.54231 2.58984 2.05025 2.69629 2.05194 2.58984 2.05194 2.69620 2.05025 2.54231 2.72903 2.52319 2.55261 2.05370 2.12757 2.07597 2.14987 2.05735 2.07965 2.08308 2.12046 2.07842 2.08614 2.11862 2.09599 2.05418 2.13301 2.10877 2.09455 2.07987 2.10877 2.07987 2.09454 2.09599 2.13301 2.05418 2.07842 2.11862 2.08615 2.07965 2.12046 2.08308 2.07597 2.05735 2.14987 2.12757 2.04411 2.04411 0.00002 3.14159 0.00000 -0.00000 3.14156 -3.14157 -0.00001 -0.00003 3.14158 -3.14159 0.00002 3.14148 -0.00015 0.00000 3.14156 3.14157 -0.00006 0.00012 3.14144 -3.14145 -0.00013 -3.14137 0.00020 -0.00008 3.14156 3.14155 -0.00000 0.00003 -3.14158 3.14158 -0.00003 0.00009 3.14159 -3.14148 0.00002 -0.00017 -3.14149 3.14152 0.00019 -0.00000 3.14132 0.00005 3.14159 -3.14157 -0.00003 0.00005 -3.14152 -0.00003 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000056 0.000951 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.251739e-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 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.351 1.4297 1.4439 1.0867 1.4504 1.3354 1.4271 1.4445 1.3449 1.3703 1.0849 1.427 1.0858 1.3703 1.0858 1.4271 1.0849 1.3449 1.4439 1.3354 1.351 1.0867 -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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 121.9012 118.9377 123.1473 117.915 119.1611 119.3592 121.4797 119.0729 119.5454 121.3818 120.1021 117.6647 122.2332 120.825 120.0096 119.1653 120.8251 119.1657 120.0092 120.1021 122.2333 117.6646 119.0729 121.3817 119.5454 119.161 121.4798 119.3593 118.9378 117.9149 123.1473 121.9012 117.1385 117.1385 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 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 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 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 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 2 2 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 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 3 13 11 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 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 0.0021 179.9989 -0.0027 -0.0019 180.0015 -179.9989 0.0045 0.0023 179.9981 -180.0012 -0.0054 180.0098 0.0133 0.004 180.0069 180.0033 0.0062 -0.0141 180.0059 -180.0134 0.0067 -180.0132 -0.0139 0.0051 180.0008 180.0022 -0.0022 -0.0042 -180.0023 180.0001 0.002 -0.0062 180.0035 -180.0081 0.0016 0.0152 -180.0045 180.0059 -0.0137 0.0018 180.0219 -0.0029 180.0013 -179.9988 0.0054 -0.0024 -180.0066 0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;-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 8.492876 7.565875 6.151723 3.919607 3.402539 2.177763 1.099994 2.148935 3.438530 5.856986 7.091040 8.282334 8.004824 4.320147 2.478192 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 2.500380 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 7.187653 4.919041 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 5.318679 4.617881 4.617901 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 4.618786 2.694862 2.694745 2.807175 0.000000 C12H6N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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:-3.7501,.7129,.0039;-2.5736,1.4044,.0019;-1.3179,.7144,-.0003;1.1173,.7144,-.0022;2.3731,1.4044,-.003;3.5495,.7128,.0017;3.5494,-.713,.0041;2.3729,-1.4044,.0016;1.1172,-.7144,-.0019;-1.318,-.7143,-.0019;-2.5737,-1.4044,-.0011;-3.7502,-.7129,.0015;-2.56,2.5048,.0041;2.3595,2.5048,-.0044;4.5153,1.2392,.0036;4.5155,-1.239,.0064;2.3592,-2.5048,.0015;-2.5599,-2.5048,-.0029;-.1003,1.4036,-.0021;-.1004,-1.4036,-.0028; 2.2251345 0.4718609 0.3893057 -14.35675 -14.35675 -10.25465 -10.25423 -10.24828 -10.24785 -10.24750 -10.24705 -10.21856 -10.21855 -10.21406 -10.21362 -10.20943 -10.20942 -0.96067 -0.88492 -0.88022 -0.84781 -0.77397 -0.76657 -0.74793 -0.68876 -0.64112 -0.61706 -0.60948 -0.56076 -0.54490 -0.50136 -0.48103 -0.47877 -0.45725 -0.45130 -0.43796 -0.43367 -0.43186 -0.38590 -0.38269 -0.37106 -0.33707 -0.33446 -0.31119 -0.29470 -0.27660 -0.26802 -0.25008 -0.24799 -0.23333 -0.10566 -0.03553 -0.01389 0.00909 0.03412 0.08307 0.12888 0.13329 0.13430 0.13883 0.16408 0.16885 0.18439 0.18635 0.22184 0.22797 0.26704 0.27434 0.28445 0.30603 0.30675 0.33749 0.35307 0.39111 0.41289 0.43337 0.47591 0.48286 0.48476 0.49198 0.50649 0.50685 0.52296 0.53485 0.53723 0.56099 0.57002 0.57563 0.57576 0.57691 0.58373 0.58493 0.59797 0.60523 0.61163 0.62215 0.62401 0.63000 0.64071 0.64809 0.64980 0.66902 0.71324 0.74450 0.77797 0.78655 0.80229 0.80687 0.80848 0.81192 0.81430 0.82599 0.83929 0.85538 0.86036 0.86897 0.88841 0.90138 0.94314 0.95902 0.97411 0.97845 1.03412 1.03849 1.05227 1.08523 1.10709 1.13349 1.15129 1.20308 1.20761 1.21472 1.23439 1.24389 1.26748 1.29666 1.32507 1.33627 1.33933 1.34907 1.39470 1.39561 1.40200 1.43292 1.43486 1.43838 1.44193 1.48086 1.55532 1.63884 1.63971 1.69556 1.70628 1.71969 1.74011 1.75123 1.78013 1.79963 1.81546 1.81794 1.85356 1.85646 1.86025 1.86930 1.88273 1.90354 1.90947 1.91373 1.94473 1.95161 1.98291 1.99658 2.01590 2.04895 2.09236 2.12228 2.12322 2.15874 2.19437 2.20906 2.21403 2.21861 2.26885 2.28986 2.29674 2.30453 2.32439 2.32630 2.36133 2.36555 2.38139 2.40622 2.42294 2.43044 2.46993 2.47298 2.50709 2.51322 2.51639 2.55379 2.56306 2.58286 2.58552 2.59047 2.63346 2.63924 2.65373 2.67611 2.68818 2.73014 2.73362 2.77055 2.78133 2.81741 2.83966 2.97967 2.98948 3.03205 3.05596 3.14424 3.16990 3.19256 3.23779 3.31560 3.36010 3.40073 3.43653 3.56992 3.80715 3.97807 4.01091 4.08838 4.11639 4.12941 4.15255 4.16939 4.35649 4.38213 4.43098 4.44306 4.60562 4.73119 4.83585 -14.35675 -14.35675 -10.25352 -10.25309 -10.24827 -10.24785 -10.23088 -10.23049 -10.21811 -10.21810 -10.21411 -10.21368 -10.20943 -10.20942 -0.95986 -0.88446 -0.87202 -0.83773 -0.76897 -0.75605 -0.74230 -0.67833 -0.63426 -0.61226 -0.60350 -0.55032 -0.54087 -0.49528 -0.47541 -0.46796 -0.45060 -0.44478 -0.43607 -0.43318 -0.41197 -0.38205 -0.38090 -0.36984 -0.33757 -0.32671 -0.29404 -0.27536 -0.26080 -0.25210 -0.23160 -0.14392 -0.10287 -0.06419 -0.02758 -0.01174 0.00948 0.04565 0.08314 0.13352 0.13403 0.14271 0.14323 0.16424 0.16883 0.18726 0.19039 0.22572 0.23705 0.27069 0.27736 0.28736 0.31245 0.31713 0.34430 0.36767 0.39451 0.42020 0.44206 0.47772 0.49311 0.49408 0.50198 0.50899 0.52220 0.53114 0.54915 0.55608 0.56389 0.57122 0.57583 0.58415 0.58717 0.58725 0.60029 0.60802 0.60977 0.61556 0.62584 0.63226 0.64688 0.65287 0.65333 0.66783 0.67669 0.71314 0.74766 0.78720 0.79795 0.80305 0.80825 0.80870 0.81316 0.81738 0.83200 0.84127 0.85753 0.86163 0.87125 0.89065 0.90778 0.94276 0.96224 0.98092 0.98252 1.03784 1.04485 1.06271 1.08693 1.10911 1.13964 1.15354 1.20713 1.21011 1.21685 1.23721 1.24613 1.27722 1.30699 1.32586 1.33956 1.34088 1.35742 1.39531 1.39558 1.40231 1.43732 1.44012 1.45564 1.48143 1.50280 1.55764 1.64940 1.67373 1.70536 1.71670 1.73002 1.74129 1.75792 1.78342 1.79990 1.81619 1.82324 1.85577 1.86058 1.86551 1.87350 1.88575 1.90725 1.91289 1.92879 1.95300 1.95682 1.98280 2.01261 2.02512 2.05596 2.09460 2.12709 2.15974 2.16714 2.20200 2.21439 2.21929 2.22109 2.27104 2.29067 2.30384 2.32731 2.32840 2.33859 2.36533 2.36568 2.39241 2.40769 2.42982 2.43659 2.47382 2.47869 2.51232 2.51685 2.52228 2.55811 2.56303 2.58820 2.59242 2.60517 2.64077 2.64377 2.65534 2.68042 2.68914 2.73087 2.73604 2.77445 2.79378 2.83810 2.84234 2.98874 2.99583 3.03242 3.07127 3.14802 3.17116 3.19256 3.23986 3.31719 3.36799 3.40411 3.43661 3.58230 3.80724 3.98312 4.03852 4.09034 4.12081 4.13973 4.15360 4.17072 4.38361 4.38483 4.43157 4.44301 4.60646 4.73819 4.83759 3-A. 2.0355 -0.0000 0.0040 2.0355 -67.8553 -76.3066 -81.1134 0.0014 0.0143 0.0027 7.2365 -1.2148 -6.0216 0.0014 0.0143 0.0027 75.3125 -0.0007 -0.0189 4.7304 0.0049 0.0694 1.2705 0.0001 0.0165 -0.0411 -2838.5600 -661.9578 -81.5645 0.0252 0.4940 0.0100 0.0319 0.0205 0.0049 -546.9907 -544.4909 -138.2759 0.0091 0.0033 0.0004 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:1.5812,1.65,-.0036;.9542,.4533,-.0022;-.4893,.4208,-.0067;-2.4624,-.7357,-.0099;-3.1863,-1.9656,-.009;-4.5565,-1.9566,-.0136;-5.2797,-.7264,-.0195;-4.6211,.4752,-.0206;-3.1945,.5095,-.0157;-1.2244,1.6712,-.0125;-.4939,2.9167,-.0137;.8566,2.8825,-.0094;1.4845,-.4953,.002;-2.6136,-2.8871,-.0045;-5.1057,-2.8933,-.0129;-6.3653,-.7508,-.0231;-5.1478,1.4238,-.025;-1.0649,3.8413,-.0181;-1.1177,-.7575,-.0054;-2.5596,1.6952,-.0169; 0.000000 1.350976 0.000000 2.407857 1.443921 0.000000 4.694914 3.617654 2.287075 0.000000 5.983378 4.795286 3.601171 1.427096 0.000000 7.118920 6.014677 4.711100 2.424027 1.370300 0.000000 7.260805 6.344621 4.925880 2.817301 2.432728 1.427031 0.000000 6.312599 5.575451 4.132211 2.475151 2.831365 2.432729 1.370301 0.000000 4.909928 4.149106 2.706624 1.444452 2.475151 2.817301 2.424027 1.427096 0.000000 2.805623 2.495935 1.450445 2.706623 4.132211 4.925879 4.711100 3.601170 2.287075 0.000000 2.431196 2.857591 2.495934 4.149105 5.575451 6.344621 6.014678 4.795287 3.617655 1.443921 0.000000 1.429728 2.431196 2.805622 4.909927 6.312598 7.260805 7.118920 5.983378 4.694914 2.407857 1.350976 0.000000 2.147473 1.086724 2.176028 3.954241 4.896690 6.215246 6.768161 6.182300 4.785643 3.468660 3.944129 3.435683 0.000000 6.179095 4.887502 3.931255 2.156710 1.084925 2.154222 3.431708 3.916054 3.445935 4.765270 6.178773 6.732804 4.744996 0.000000 8.084320 6.922650 5.682845 3.412090 2.131911 1.085816 2.173856 3.403225 3.902859 5.991625 7.417895 8.301180 7.012945 2.492131 0.000000 8.301179 7.417893 5.991624 3.902858 3.403227 2.173860 1.085816 2.131907 3.412087 5.682842 6.922647 8.084318 7.853913 4.317270 2.485343 0.000000 6.732806 6.178774 4.765271 3.445935 3.916054 3.431709 2.154223 1.084925 2.156710 3.931255 4.887504 6.179096 6.904378 5.000561 4.317267 2.492126 0.000000 3.435684 3.944129 3.468659 4.785643 6.182301 6.768163 6.215249 4.896692 3.954242 2.176028 1.086724 2.147473 5.030525 6.904379 7.853915 7.012943 4.744999 0.000000 3.616641 2.399804 1.335429 1.344927 2.395482 3.641891 4.162151 3.714030 2.432802 2.431073 3.726843 4.141001 2.615359 2.602441 4.523930 5.247583 4.582586 4.599212 0.000000 4.141003 3.726844 2.431073 2.432802 3.714030 4.162152 3.641892 2.395483 1.344927 1.335428 2.399805 3.616641 4.599212 4.582586 5.247583 4.523927 2.602441 2.615361 2.845160 0.000000 C12H6N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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:-3.6488,.7149,-.0002;-2.5019,1.4288,-.0001;-1.241,.7252,.0001;1.0461,.7222,.0001;2.2934,1.4157,0;3.4701,.7135,-.0001;3.4701,-.7135,-.0002;2.2934,-1.4157,-.0001;1.0461,-.7222,.0002;-1.241,-.7252,.0001;-2.5019,-1.4288,0;-3.6488,-.7149,-.0002;-2.4782,2.5153,-.0002;2.2667,2.5003,.0001;4.4183,1.2427,-.0002;4.4183,-1.2427,-.0004;2.2667,-2.5003,-.0002;-2.4782,-2.5153,.0001;-.1021,1.4226,.0002;-.1021,-1.4226,.0002; 2.1796571 0.5002780 0.4068884 2.0127 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 0.45908 0.04107 0.04058 0.00205 0.00025 -0.00028 -0.00028 0.00025 0.00205 0.04058 0.04107 0.45911 0.02066 0.00004 0.00009 0.00009 0.00004 0.02066 0.01545 0.01544 258.04472 23.08372 22.81251 1.15443 0.14095 -0.15673 -0.15658 0.14077 1.15471 22.80869 23.08709 258.06557 46.17141 0.08730 0.20303 0.20297 0.08739 46.16317 2.49530 2.49509 92.07677 8.23685 8.14007 0.41193 0.05030 -0.05592 -0.05587 0.05023 0.41203 8.13871 8.23805 92.08421 16.47511 0.03115 0.07245 0.07243 0.03118 16.47217 0.89038 0.89031 86.07445 7.69990 7.60943 0.38508 0.04702 -0.05228 -0.05223 0.04696 0.38517 7.60816 7.70102 86.08141 15.40112 0.02912 0.06772 0.06771 0.02915 15.39838 0.83234 0.83227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.472893 0.110694 0.038917 0.010774 0.002584 0.003843 0.003842 0.002584 0.010774 0.038919 0.110715 0.472942 0.001589 0.001636 0.000772 0.000771 0.001636 0.001591 0.024569 0.024574 -0.015117 0.015217 0.004940 0.001627 -0.000805 0.001641 0.001640 -0.000804 0.001625 0.004938 0.015206 -0.015174 0.016233 -0.000693 -0.000345 -0.000345 -0.000693 0.016229 0.005786 0.005787 -0.457775 -0.125911 -0.043857 -0.012401 -0.001779 -0.005484 -0.005482 -0.001781 -0.012399 -0.043857 -0.125921 -0.457768 -0.017822 -0.000943 -0.000426 -0.000426 -0.000943 -0.017821 -0.030354 -0.030361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.601984 0.068428 -0.042672 -0.002931 0.000873 0.000029 -0.000029 -0.000873 0.002931 0.042674 -0.068423 0.601955 0.019601 0.000928 -0.000146 0.000146 -0.000929 -0.019601 -0.000997 0.000999 -0.002623 -0.000549 -0.000134 0.000006 0.000001 0.000025 0.000020 0.000008 0.000019 -0.000022 -0.000336 -0.000723 -0.000012 -0.000003 0.000000 0.000000 -0.000000 -0.000057 -0.000032 0.000000 0.001784 -0.000012 0.000084 -0.000028 -0.000002 -0.000017 -0.000005 -0.000001 0.000001 0.000051 0.000290 -0.000343 0.000009 -0.000000 -0.000001 0.000001 -0.000000 0.000074 -0.000052 0.000115 0.0018 -0.0016 1.0 0.5587 0.8294 4.0E-4 0.8293 -0.5587 -0.0024 -0.4578 -0.4207 0.8785 -61.43 -56.45 117.88 -21.92 -20.143 42.062 -20.491 -18.83 39.32 1 C 13 0.0027 -0.0012 1.0 -0.4625 0.8866 0.0023 0.8866 0.4625 -0.0018 -0.1259 -0.0205 0.1464 -16.896 -2.748 19.644 -6.029 -0.981 7.01 -5.636 -0.917 6.553 2 C 13 0.0013 -6.0E-4 1.0 0.5613 0.8276 -3.0E-4 0.8276 -0.5613 -0.0014 -0.0439 -0.024 0.0679 -5.885 -3.221 9.106 -2.1 -1.149 3.249 -1.963 -1.074 3.037 3 C 13 -0.0 0.002 1.0 0.2811 0.9597 -0.0019 0.9597 -0.2811 6.0E-4 -0.0124 8.0E-4 0.0116 -1.664 0.103 1.561 -0.594 0.037 0.557 -0.555 0.034 0.521 4 C 13 -7.0E-4 0.0024 1.0 -0.2357 0.9718 -0.0025 0.9718 0.2357 1.0E-4 -0.0018 -0.001 0.0028 -0.239 -0.136 0.375 -0.085 -0.049 0.134 -0.08 -0.045 0.125 5 C 13 -0.0027 0.0024 1.0 -0.0133 0.9999 -0.0024 0.9999 0.0133 0.0027 -0.0055 0.0016 0.0038 -0.736 0.22 0.516 -0.263 0.079 0.184 -0.245 0.073 0.172 6 C 13 -0.0021 7.0E-4 1.0 0.0134 0.9999 -7.0E-4 0.9999 -0.0134 0.0022 -0.0055 0.0016 0.0038 -0.736 0.22 0.516 -0.262 0.079 0.184 -0.245 0.073 0.172 7 C 13 -0.0019 -3.0E-4 1.0 0.2357 0.9718 8.0E-4 0.9718 -0.2357 0.0018 -0.0018 -0.001 0.0028 -0.239 -0.136 0.375 -0.085 -0.049 0.134 -0.08 -0.045 0.125 8 C 13 -8.0E-4 1.0E-4 1.0 -0.2811 0.9597 -3.0E-4 0.9597 0.2811 8.0E-4 -0.0124 8.0E-4 0.0116 -1.664 0.103 1.561 -0.594 0.037 0.557 -0.555 0.034 0.521 9 C 13 0.0015 -0.0023 1.0 -0.5613 0.8276 0.0027 0.8276 0.5613 1.0E-4 -0.0439 -0.024 0.0679 -5.885 -3.221 9.106 -2.1 -1.149 3.249 -1.963 -1.074 3.037 10 C 13 0.001 -0.0016 1.0 0.4624 0.8867 0.001 0.8867 -0.4624 -0.0016 -0.1259 -0.0205 0.1464 -16.898 -2.748 19.646 -6.029 -0.981 7.01 -5.636 -0.917 6.553 11 C 13 0.0023 -0.0023 1.0 -0.5587 0.8294 0.0032 0.8294 0.5587 -6.0E-4 -0.4578 -0.4207 0.8784 -61.428 -56.449 117.877 -21.919 -20.142 42.062 -20.49 -18.829 39.32 12 C 13 0.0021 -0.0015 1.0 0.8216 -0.5701 -0.0026 0.5701 0.8216 -0.0 -0.0178 -0.012 0.0298 -9.509 -6.409 15.918 -3.393 -2.287 5.68 -3.172 -2.138 5.31 13 H 1 -0.3302 0.9439 -0.0079 -0.0016 0.0078 1.0 0.9439 0.3302 -0.0011 -0.001 -9.0E-4 0.002 -0.543 -0.503 1.046 -0.194 -0.18 0.373 -0.181 -0.168 0.349 14 H 1 0.0019 0.0173 0.9998 0.1274 0.9917 -0.0174 0.9919 -0.1274 3.0E-4 -4.0E-4 -4.0E-4 8.0E-4 -0.227 -0.194 0.422 -0.081 -0.069 0.15 -0.076 -0.065 0.141 15 H 1 0.0014 -0.0121 0.9999 -0.1273 0.9918 0.0122 0.9919 0.1273 1.0E-4 -4.0E-4 -4.0E-4 8.0E-4 -0.227 -0.194 0.422 -0.081 -0.069 0.15 -0.076 -0.065 0.141 16 H 1 0.3302 0.9439 9.0E-4 -3.0E-4 -9.0E-4 1.0 0.9439 -0.3302 -0.0 -0.001 -9.0E-4 0.002 -0.543 -0.503 1.046 -0.194 -0.18 0.373 -0.181 -0.168 0.349 17 H 1 0.0018 -0.0012 1.0 0.8215 0.5702 -8.0E-4 -0.5702 0.8215 0.002 -0.0178 -0.012 0.0298 -9.508 -6.409 15.918 -3.393 -2.287 5.68 -3.172 -2.138 5.31 18 H 1 6.0E-4 0.0014 1.0 0.0529 0.9986 -0.0015 0.9986 -0.0529 -5.0E-4 -0.0304 0.0057 0.0246 -1.171 0.221 0.95 -0.418 0.079 0.339 -0.391 0.074 0.317 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 -0.010468515 -0.007550651 -0.000123874 0.014877821 -0.011499227 0.000265891 -0.038456489 -0.039306393 -0.000237882 0.048070631 0.010233365 -0.000023756 0.019061624 -0.012772347 0.000323278 -0.007750269 -0.005669216 -0.000045188 -0.008748241 -0.004109647 -0.000091601 -0.001908320 0.022877488 -0.000215238 0.032296630 0.037006415 0.000173808 -0.053102660 -0.014490619 -0.000101485 -0.002785184 0.018583950 -0.000127744 -0.011710570 -0.005486499 -0.000015710 -0.004461071 0.006704828 -0.000094623 -0.004027785 0.009010145 -0.000043121 0.006659247 0.007135946 -0.000053201 0.009468035 0.002417041 0.000053417 0.005902402 -0.007905677 0.000092677 0.003694278 -0.007162989 0.000063566 -0.007065241 0.015900582 0.000046627 0.010453677 -0.013916496 0.000154159 0.053102660 0.015428820 2.0123 2.0124 2.0124 10 -570.231824946 2.0125 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 0.43802 0.03640 0.04240 0.00264 0.00019 -0.00030 -0.00030 0.00019 0.00264 0.04240 0.03640 0.43802 0.01958 0.00003 0.00010 0.00010 0.00003 0.01958 0.01685 0.01685 246.20755 20.45992 23.83490 1.48288 0.10591 -0.16590 -0.16591 0.10591 1.48288 23.83497 20.45990 246.20735 43.76195 0.06252 0.22121 0.22121 0.06252 43.76208 2.72206 2.72206 87.85298 7.30061 8.50488 0.52913 0.03779 -0.05920 -0.05920 0.03779 0.52913 8.50491 7.30060 87.85291 15.61535 0.02231 0.07893 0.07893 0.02231 15.61540 0.97130 0.97130 82.12600 6.82470 7.95047 0.49464 0.03533 -0.05534 -0.05534 0.03533 0.49464 7.95049 6.82469 82.12593 14.59742 0.02085 0.07379 0.07379 0.02085 14.59746 0.90798 0.90798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.522269 0.111441 0.047695 0.011851 0.002945 0.004171 0.004171 0.002945 0.011851 0.047695 0.111440 0.522269 0.001568 0.001806 0.000834 0.000834 0.001806 0.001568 0.024989 0.024989 -0.061514 0.016722 -0.001573 0.001139 -0.000706 0.001786 0.001786 -0.000706 0.001139 -0.001573 0.016722 -0.061514 0.016149 -0.000760 -0.000370 -0.000370 -0.000760 0.016149 0.005516 0.005516 -0.460755 -0.128163 -0.046122 -0.012990 -0.002239 -0.005957 -0.005957 -0.002239 -0.012990 -0.046122 -0.128162 -0.460755 -0.017717 -0.001046 -0.000464 -0.000464 -0.001046 -0.017717 -0.030505 -0.030505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.590541 0.068762 -0.045715 -0.002890 0.001005 0.000073 -0.000073 -0.001005 0.002890 0.045715 -0.068762 0.590541 0.019634 0.001056 -0.000162 0.000162 -0.001056 -0.019633 -0.002807 0.002807 0.000156 0.000032 0.000009 -0.000002 -0.000000 -0.000001 -0.000001 -0.000001 -0.000002 0.000008 0.000025 0.000093 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000003 0.000004 0.000004 -0.000100 0.000003 -0.000004 0.000000 -0.000000 0.000000 0.000001 0.000000 -0.000000 0.000001 -0.000010 0.000056 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000004 0.000004 -0.000006 PT3864.900S 2020-01-27T21:39:20.000 -14.35167 -14.35167 -10.25044 -10.25008 -10.24184 -10.24143 -10.24141 -10.24104 -10.21326 -10.21326 -10.21005 -10.20961 -10.20392 -10.20392 -0.98880 -0.92055 -0.87775 -0.84675 -0.77800 -0.76311 -0.74853 -0.68262 -0.65084 -0.62205 -0.60703 -0.55829 -0.55366 -0.50635 -0.48303 -0.48011 -0.45419 -0.44872 -0.44653 -0.43975 -0.43434 -0.38284 -0.37873 -0.37306 -0.35627 -0.33536 -0.31435 -0.30720 -0.27624 -0.26207 -0.25191 -0.23959 -0.23416 -0.09629 -0.03475 -0.01036 0.01167 0.04323 0.09226 0.13594 0.13698 0.13781 0.14262 0.17083 0.17205 0.19380 0.21318 0.21716 0.24161 0.26836 0.29947 0.30247 0.31131 0.31253 0.34752 0.36376 0.37249 0.42233 0.45214 0.47997 0.48971 0.49065 0.49383 0.50841 0.51451 0.52544 0.53611 0.54010 0.55955 0.56580 0.57482 0.58406 0.58597 0.58690 0.59911 0.60744 0.61642 0.62068 0.62123 0.62697 0.62877 0.64546 0.64857 0.67204 0.67295 0.71443 0.74190 0.78530 0.78687 0.80932 0.81357 0.81420 0.81513 0.82888 0.83346 0.83458 0.84625 0.87013 0.87401 0.90395 0.90716 0.93882 0.96906 0.97082 0.97777 1.03336 1.05123 1.05276 1.08332 1.12314 1.13379 1.15247 1.20354 1.21344 1.22890 1.25207 1.26642 1.27719 1.31484 1.32623 1.34528 1.35029 1.35188 1.38059 1.39367 1.39779 1.43946 1.43985 1.45175 1.45888 1.48035 1.54864 1.64307 1.65927 1.70204 1.71212 1.73405 1.74545 1.76363 1.78467 1.78549 1.81861 1.85206 1.86108 1.86598 1.88701 1.88911 1.89389 1.92360 1.92818 1.94757 1.95808 1.96396 1.97836 2.00285 2.03379 2.04532 2.11685 2.14489 2.15852 2.17717 2.20354 2.20525 2.21928 2.24509 2.27626 2.30950 2.32347 2.32766 2.33990 2.34967 2.38039 2.38087 2.41424 2.43582 2.43730 2.46315 2.46504 2.51263 2.52291 2.54177 2.54198 2.55109 2.57879 2.58379 2.60153 2.63953 2.64390 2.65918 2.69146 2.69770 2.70259 2.75079 2.76986 2.78455 2.79400 2.83626 2.88581 2.98526 3.02396 3.06628 3.06660 3.15466 3.21028 3.22777 3.28272 3.33417 3.39809 3.47204 3.50177 3.59920 3.83970 4.00018 4.01742 4.07355 4.11910 4.14024 4.16054 4.21311 4.36714 4.38448 4.44594 4.45021 4.68679 4.74453 4.86872 -14.35164 -14.35163 -10.24921 -10.24885 -10.24141 -10.24103 -10.22538 -10.22500 -10.21287 -10.21287 -10.21011 -10.20967 -10.20392 -10.20392 -0.98815 -0.92007 -0.86893 -0.83652 -0.77289 -0.75319 -0.74295 -0.67154 -0.64432 -0.61837 -0.60039 -0.54905 -0.54894 -0.50059 -0.47554 -0.47130 -0.44811 -0.44627 -0.44012 -0.43711 -0.41588 -0.37863 -0.37669 -0.37162 -0.35675 -0.32756 -0.31332 -0.27490 -0.25538 -0.25442 -0.23231 -0.13977 -0.09308 -0.05574 -0.02749 -0.00822 0.01190 0.05478 0.09228 0.13867 0.14228 0.14544 0.14547 0.17091 0.17205 0.19723 0.21504 0.22443 0.24730 0.27329 0.30206 0.30637 0.31701 0.32186 0.36038 0.37355 0.37378 0.43362 0.46056 0.48327 0.49269 0.49872 0.50746 0.51053 0.52361 0.53618 0.55005 0.56241 0.56733 0.57384 0.57463 0.58630 0.58995 0.59634 0.60879 0.61798 0.61972 0.62927 0.63178 0.63441 0.64599 0.65223 0.66023 0.68018 0.68103 0.71430 0.74565 0.78890 0.80421 0.80924 0.81412 0.81557 0.81684 0.83068 0.83576 0.83960 0.84947 0.87222 0.87452 0.90996 0.91045 0.93846 0.97195 0.97590 0.98292 1.03747 1.05741 1.06459 1.08556 1.12472 1.13985 1.15481 1.20601 1.21537 1.23368 1.25499 1.26899 1.28782 1.32514 1.32737 1.35243 1.35250 1.35456 1.38097 1.39456 1.39775 1.44219 1.46092 1.46246 1.48097 1.51247 1.55342 1.66888 1.67199 1.71496 1.72126 1.74517 1.74753 1.77110 1.78580 1.78801 1.81930 1.85543 1.86640 1.86890 1.89599 1.89610 1.89713 1.92463 1.93224 1.96283 1.96643 1.96782 1.97823 2.01456 2.04446 2.05350 2.14689 2.16232 2.16317 2.17875 2.21088 2.21213 2.22105 2.24756 2.27906 2.32382 2.33295 2.34125 2.34281 2.35101 2.38058 2.38653 2.42719 2.43757 2.44212 2.46649 2.46848 2.51459 2.53033 2.54753 2.54836 2.55858 2.58373 2.58383 2.60887 2.64585 2.65987 2.66397 2.69308 2.69808 2.70558 2.75348 2.77101 2.79191 2.79857 2.85608 2.88882 2.99638 3.02844 3.06733 3.08283 3.15841 3.21113 3.22777 3.28427 3.33560 3.40612 3.47208 3.50491 3.61164 3.83985 4.00958 4.03943 4.07878 4.12060 4.14612 4.16536 4.21573 4.38684 4.39467 4.44662 4.45017 4.69141 4.74806 4.87058 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0E-4 2.0E-4 1.0 0.5277 0.8494 -1.0E-4 0.8494 -0.5277 1.0E-4 -0.4608 -0.4284 0.8891 -61.829 -57.482 119.311 -22.062 -20.511 42.573 -20.624 -19.174 39.798 1 C 13 -1.0E-4 0.0 1.0 -0.4652 0.8852 -1.0E-4 0.8852 0.4652 1.0E-4 -0.1282 -0.0194 0.1476 -17.198 -2.605 19.803 -6.137 -0.929 7.066 -5.737 -0.869 6.606 2 C 13 -1.0E-4 -0.0 1.0 0.5127 0.8586 1.0E-4 0.8586 -0.5127 1.0E-4 -0.0461 -0.0289 0.075 -6.189 -3.874 10.063 -2.208 -1.382 3.591 -2.064 -1.292 3.357 3 C 13 1.0E-4 -0.0 1.0 0.2449 0.9696 -0.0 0.9696 -0.2449 -1.0E-4 -0.013 4.0E-4 0.0126 -1.743 0.055 1.688 -0.622 0.02 0.602 -0.581 0.018 0.563 4 C 13 1.0E-4 0.0 1.0 -0.249 0.9685 -0.0 0.9685 0.249 -1.0E-4 -0.0022 -0.001 0.0032 -0.3 -0.129 0.43 -0.107 -0.046 0.153 -0.1 -0.043 0.143 5 C 13 1.0E-4 -0.0 1.0 -0.0306 0.9995 0.0 0.9995 0.0306 -1.0E-4 -0.006 0.0018 0.0042 -0.799 0.239 0.56 -0.285 0.085 0.2 -0.267 0.08 0.187 6 C 13 1.0E-4 -1.0E-4 1.0 0.0306 0.9995 1.0E-4 0.9995 -0.0306 -1.0E-4 -0.006 0.0018 0.0042 -0.799 0.239 0.56 -0.285 0.085 0.2 -0.267 0.08 0.187 7 C 13 2.0E-4 -1.0E-4 1.0 0.249 0.9685 0.0 0.9685 -0.249 -2.0E-4 -0.0022 -0.001 0.0032 -0.3 -0.129 0.43 -0.107 -0.046 0.153 -0.1 -0.043 0.143 8 C 13 1.0E-4 0.0 1.0 -0.2449 0.9696 0.0 0.9696 0.2449 -1.0E-4 -0.013 4.0E-4 0.0126 -1.743 0.055 1.688 -0.622 0.02 0.602 -0.581 0.018 0.563 9 C 13 -1.0E-4 1.0E-4 1.0 -0.5127 0.8586 -2.0E-4 0.8586 0.5127 1.0E-4 -0.0461 -0.0289 0.075 -6.189 -3.874 10.063 -2.208 -1.382 3.591 -2.064 -1.292 3.357 10 C 13 -1.0E-4 0.0 1.0 0.4652 0.8852 0.0 0.8852 -0.4652 1.0E-4 -0.1282 -0.0194 0.1476 -17.198 -2.605 19.803 -6.137 -0.929 7.066 -5.737 -0.869 6.606 11 C 13 -1.0E-4 -0.0 1.0 -0.5277 0.8494 -0.0 0.8494 0.5277 1.0E-4 -0.4608 -0.4284 0.8891 -61.829 -57.482 119.311 -22.062 -20.511 42.573 -20.624 -19.174 39.798 12 C 13 -1.0E-4 1.0E-4 1.0 0.821 -0.5709 1.0E-4 0.5709 0.821 0.0 -0.0177 -0.0121 0.0298 -9.453 -6.448 15.901 -3.373 -2.301 5.674 -3.153 -2.151 5.304 13 H 1 -0.3377 0.9413 3.0E-4 1.0E-4 -3.0E-4 1.0 0.9413 0.3377 0.0 -0.0011 -0.001 0.0022 -0.608 -0.558 1.166 -0.217 -0.199 0.416 -0.203 -0.186 0.389 14 H 1 -0.0 -4.0E-4 1.0 0.131 0.9914 4.0E-4 0.9914 -0.131 -0.0 -5.0E-4 -4.0E-4 9.0E-4 -0.247 -0.209 0.456 -0.088 -0.075 0.163 -0.083 -0.07 0.152 15 H 1 -1.0E-4 7.0E-4 1.0 -0.1311 0.9914 -7.0E-4 0.9914 0.1311 0.0 -5.0E-4 -4.0E-4 9.0E-4 -0.247 -0.209 0.456 -0.088 -0.075 0.163 -0.083 -0.07 0.152 16 H 1 0.3377 0.9413 -0.0 0.0 0.0 1.0 0.9413 -0.3377 -0.0 -0.0011 -0.001 0.0022 -0.608 -0.558 1.166 -0.217 -0.199 0.416 -0.203 -0.186 0.389 17 H 1 -1.0E-4 1.0E-4 1.0 0.821 0.5709 0.0 -0.5709 0.821 -1.0E-4 -0.0177 -0.0121 0.0298 -9.453 -6.448 15.901 -3.373 -2.301 5.674 -3.153 -2.151 5.304 18 H 1 -1.0E-4 -1.0E-4 1.0 0.1399 0.9902 1.0E-4 0.9902 -0.1399 1.0E-4 -0.0305 0.0051 0.0254 -1.177 0.197 0.979 -0.42 0.07 0.349 -0.392 0.066 0.327 19 N 14 1.9670 -0.0000 -0.0003 1.9670 -70.3847 -75.7373 -80.6593 -0.0000 -0.0008 -0.0000 5.2090 -0.1436 -5.0655 -0.0000 -0.0008 -0.0000 71.6536 -0.0000 0.0019 4.5805 -0.0000 -0.0030 1.0977 -0.0000 -0.0023 0.0017 -2718.0207 -668.6234 -80.8455 -0.0001 -0.0246 -0.0001 -0.0004 -0.0012 -0.0002 -526.8233 -514.9858 -139.2194 0.0011 -0.0019 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 3-A -570.2318249 2.012451 0. 2.000076 7.303E-9 1.376E-4 2.8506851,0.9152929,-3.765978,1.7386266,0.0173534,-0.0069719 C01 [X(C12H6N2)] -0.6671465 -0.3921912 -0.0012134 0.000030128 -0.000165630 0.000001990 0.000071225 0.000116262 -0.000001676 -0.000144181 -0.000030284 0.000014238 -0.000457815 0.000151147 0.000010699 0.000319931 0.000142220 0.000010865 -0.000154870 0.000072468 -0.000006420 -0.000011602 -0.000168676 0.000002774 0.000279937 0.000209756 0.000026742 -0.000090088 -0.000473298 -0.000037170 -0.000095857 -0.000111056 -0.000004510 0.000135445 0.000005678 0.000008670 -0.000129728 0.000106921 -0.000003664 -0.000017436 -0.000033277 0.000001237 -0.000043893 -0.000036400 -0.000002147 -0.000004133 -0.000003579 0.000000367 -0.000005114 -0.000002747 -0.000003461 -0.000053213 -0.000020704 -0.000003021 -0.000037459 0.000000908 -0.000001964 0.000321960 -0.000079677 -0.000014754 0.000086762 0.000319967 0.000001205 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:1.5812,1.65,-.0036;.9542,.4533,-.0023;-.4893,.4208,-.0067;-2.4624,-.7357,-.0099;-3.1863,-1.9656,-.009;-4.5565,-1.9566,-.0136;-5.2797,-.7264,-.0195;-4.6211,.4752,-.0206;-3.1945,.5095,-.0157;-1.2244,1.6712,-.0125;-.4939,2.9167,-.0137;.8566,2.8825,-.0094;1.4845,-.4953,.002;-2.6136,-2.8871,-.0045;-5.1057,-2.8933,-.0129;-6.3653,-.7508,-.0231;-5.1478,1.4238,-.025;-1.0649,3.8413,-.0181;-1.1177,-.7575,-.0054;-2.5596,1.6952,-.0169; Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H2+.b1.q0.m3 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:1.5812,1.65,-.0036;.9542,.4533,-.0022;-.4893,.4208,-.0067;-2.4624,-.7357,-.0099;-3.1863,-1.9656,-.009;-4.5565,-1.9566,-.0136;-5.2797,-.7264,-.0195;-4.6211,.4752,-.0206;-3.1945,.5095,-.0157;-1.2244,1.6712,-.0125;-.4939,2.9167,-.0137;.8566,2.8825,-.0094;1.4845,-.4953,.002;-2.6136,-2.8871,-.0045;-5.1057,-2.8933,-.0129;-6.3653,-.7508,-.0231;-5.1478,1.4238,-.025;-1.0649,3.8413,-.0181;-1.1177,-.7575,-.0054;-2.5596,1.6952,-.0169; phenazine-H2+.b1.q0.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.351 1.4297 1.4439 1.0867 1.4504 1.3354 1.4271 1.4445 1.3449 1.3703 1.0849 1.427 1.0858 1.3703 1.0858 1.4271 1.0849 1.3449 1.4439 1.3354 1.351 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 121.9012 118.9377 123.1473 117.915 119.1611 119.3592 121.4797 119.0729 119.5454 121.3818 120.1021 117.6647 122.2332 120.825 120.0096 119.1653 120.8251 119.1657 120.0092 120.1021 122.2333 117.6646 119.0729 121.3817 119.5454 119.161 121.4798 119.3593 118.9378 117.9149 123.1473 121.9012 117.1385 117.1385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 12 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 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 18 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 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 2 2 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 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 3 13 11 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 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 1 0.0021 179.9989 -0.0027 -0.0019 -179.9985 -179.9989 0.0045 0.0023 179.9981 179.9988 -0.0054 -179.9902 0.0133 0.004 -179.9931 -179.9967 0.0062 -0.0141 -179.9941 179.9866 0.0067 179.9868 -0.0139 0.0051 -179.9992 -179.9978 -0.0022 -0.0042 179.9977 -179.9999 0.002 -0.0062 -179.9965 179.9919 0.0016 0.0152 179.9955 -179.9941 -0.0137 0.0018 -179.9781 -0.0029 -179.9987 -179.9988 0.0054 -0.0024 179.9934 0.0031 179.9986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01124 0.01366 0.01654 0.01698 0.01738 0.01980 0.02209 0.02231 0.02340 0.02534 0.02576 0.02656 0.02695 0.02751 0.02907 0.03208 0.03371 0.09722 0.10061 0.10698 0.10781 0.12047 0.12423 0.17427 0.18585 0.18753 0.19206 0.19600 0.20153 0.21463 0.21711 0.21811 0.23016 0.25323 0.29366 0.33071 0.34479 0.35472 0.35998 0.36052 0.36082 0.36277 0.36472 0.36846 0.37507 0.40126 0.43542 0.47011 0.50015 0.50755 0.51680 0.52337 0.52926 0.58783 Angle between quadratic step and forces= 23.03 degrees. 1 2 0.00024759 0.00000009 0.00000007 0.00000002 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 D49 2.55297 2.70179 2.72862 2.05361 2.74094 2.52359 2.69682 2.72962 2.54154 2.58949 2.05021 2.69670 2.05190 2.58949 2.05190 2.69682 2.05021 2.54154 2.72862 2.52359 2.55297 2.05361 2.12758 2.07586 2.14933 2.05800 2.07975 2.08321 2.12022 2.07821 2.08646 2.11851 2.09618 2.05364 2.13337 2.10879 2.09456 2.07983 2.10880 2.07983 2.09456 2.09618 2.13337 2.05364 2.07821 2.11851 2.08646 2.07975 2.12022 2.08321 2.07586 2.05800 2.14933 2.12758 2.04445 2.04445 0.00004 3.14157 -0.00005 -0.00003 -3.14157 -3.14157 0.00008 0.00004 3.14156 3.14157 -0.00009 -3.14142 0.00023 0.00007 -3.14147 -3.14153 0.00011 -0.00025 -3.14149 3.14136 0.00012 3.14136 -0.00024 0.00009 -3.14158 -3.14156 -0.00004 -0.00007 3.14155 -3.14159 0.00004 -0.00011 -3.14153 3.14145 0.00003 0.00026 3.14151 -3.14149 -0.00024 0.00003 -3.14121 -0.00005 -3.14157 -3.14157 0.00010 -0.00004 3.14148 0.00005 3.14157 -0.00007 0.00011 0.00003 0.00002 -0.00000 -0.00007 -0.00016 -0.00017 0.00021 0.00011 0.00001 -0.00010 0.00001 0.00011 0.00001 -0.00016 0.00001 0.00021 0.00003 -0.00007 -0.00007 0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00001 -0.00006 0.00007 0.00005 -0.00009 0.00004 -0.00003 0.00008 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00008 0.00005 0.00004 -0.00009 -0.00001 0.00007 -0.00006 0.00003 -0.00005 0.00002 -0.00002 -0.00011 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00051 0.00035 0.00006 0.00013 -0.00040 -0.00067 -0.00079 0.00091 0.00046 -0.00000 -0.00047 0.00001 0.00045 0.00001 -0.00067 -0.00000 0.00091 0.00035 -0.00040 -0.00032 0.00006 -0.00007 0.00019 0.00031 -0.00050 -0.00013 -0.00019 0.00032 0.00024 -0.00045 0.00021 -0.00018 0.00067 -0.00049 -0.00006 -0.00004 0.00010 -0.00006 0.00010 -0.00003 -0.00018 -0.00049 0.00067 0.00024 0.00021 -0.00046 -0.00012 0.00031 -0.00019 0.00019 -0.00050 0.00031 -0.00007 -0.00052 -0.00053 -0.00004 0.00002 0.00005 0.00003 -0.00003 -0.00002 -0.00008 -0.00004 0.00003 0.00002 0.00009 -0.00017 -0.00023 -0.00007 -0.00012 -0.00006 -0.00011 0.00025 -0.00010 0.00023 -0.00012 0.00023 0.00024 -0.00009 -0.00001 -0.00004 0.00004 0.00007 0.00004 -0.00000 -0.00004 0.00011 -0.00006 0.00014 -0.00003 -0.00026 0.00008 -0.00010 0.00024 -0.00003 -0.00038 0.00005 -0.00002 -0.00002 -0.00010 0.00004 0.00012 -0.00005 0.00002 -0.00032 0.00051 0.00035 0.00006 0.00013 -0.00040 -0.00067 -0.00079 0.00091 0.00046 -0.00000 -0.00047 0.00001 0.00045 0.00001 -0.00067 -0.00000 0.00091 0.00035 -0.00040 -0.00032 0.00006 -0.00007 0.00019 0.00031 -0.00050 -0.00013 -0.00019 0.00032 0.00024 -0.00045 0.00021 -0.00018 0.00067 -0.00049 -0.00006 -0.00004 0.00010 -0.00006 0.00010 -0.00003 -0.00018 -0.00049 0.00067 0.00024 0.00021 -0.00046 -0.00012 0.00031 -0.00019 0.00019 -0.00050 0.00031 -0.00007 -0.00052 -0.00053 -0.00004 0.00002 0.00005 0.00003 -0.00003 -0.00002 -0.00008 -0.00004 0.00003 0.00002 0.00009 -0.00017 -0.00023 -0.00007 -0.00012 -0.00006 -0.00011 0.00025 -0.00010 0.00023 -0.00012 0.00023 0.00024 -0.00009 -0.00001 -0.00004 0.00004 0.00007 0.00004 -0.00000 -0.00004 0.00011 -0.00006 0.00014 -0.00003 -0.00026 0.00008 -0.00010 0.00024 -0.00003 -0.00038 0.00005 -0.00002 -0.00002 -0.00010 0.00004 0.00012 -0.00005 0.00002 2.55266 2.70230 2.72897 2.05367 2.74107 2.52320 2.69615 2.72883 2.54246 2.58995 2.05021 2.69623 2.05191 2.58995 2.05191 2.69615 2.05021 2.54246 2.72897 2.52320 2.55266 2.05367 2.12751 2.07605 2.14964 2.05750 2.07963 2.08302 2.12054 2.07846 2.08601 2.11872 2.09600 2.05431 2.13288 2.10873 2.09452 2.07993 2.10873 2.07993 2.09452 2.09600 2.13288 2.05431 2.07846 2.11872 2.08601 2.07963 2.12054 2.08302 2.07605 2.05750 2.14964 2.12751 2.04393 2.04393 -0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000056 0.000696 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.096308e-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 7 8 8 9 10 10 11 11 2 12 3 13 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.351 1.4297 1.4439 1.0867 1.4504 1.3354 1.4271 1.4445 1.3449 1.3703 1.0849 1.427 1.0858 1.3703 1.0858 1.4271 1.0849 1.3449 1.4439 1.3354 1.351 1.0867 -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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 19 20 12 3 13 13 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 18 18 11 4 10 121.9012 118.9377 123.1473 117.915 119.1611 119.3592 121.4797 119.0729 119.5454 121.3818 120.1021 117.6647 122.2332 120.825 120.0096 119.1653 120.8251 119.1657 120.0092 120.1021 122.2333 117.6646 119.0729 121.3817 119.5454 119.161 121.4798 119.3593 118.9378 117.9149 123.1473 121.9012 117.1385 117.1385 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 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 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 20 20 3 11 10 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 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 2 2 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 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 3 13 11 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 16 8 16 9 17 9 17 4 20 4 20 10 10 12 18 12 18 9 9 1 0.0021 179.9989 -0.0027 -0.0019 -179.9985 180.0011 0.0045 0.0023 -180.0019 179.9988 -0.0054 180.0098 0.0133 0.004 180.0069 180.0033 0.0062 -0.0141 -179.9941 -180.0134 0.0067 -180.0132 -0.0139 0.0051 -179.9992 180.0022 -0.0022 -0.0042 -180.0023 180.0001 0.002 -0.0062 -179.9965 179.9919 0.0016 0.0152 -180.0045 180.0059 -0.0137 0.0018 180.0219 -0.0029 -179.9987 180.0012 0.0054 -0.0024 -180.0066 0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 751.9280833737 20 20 20 1.00e+00 60 F 0.000000 1.350976 0.000000 2.407857 1.443921 0.000000 4.694914 3.617654 2.287075 0.000000 5.983378 4.795286 3.601171 1.427096 0.000000 7.118920 6.014677 4.711100 2.424027 1.370300 0.000000 7.260805 6.344621 4.925880 2.817301 2.432728 1.427031 0.000000 6.312599 5.575451 4.132211 2.475151 2.831365 2.432729 1.370301 0.000000 4.909928 4.149106 2.706624 1.444452 2.475151 2.817301 2.424027 1.427096 0.000000 2.805623 2.495935 1.450445 2.706623 4.132211 4.925879 4.711100 3.601170 2.287075 0.000000 2.431196 2.857591 2.495934 4.149105 5.575451 6.344621 6.014678 4.795287 3.617655 1.443921 0.000000 1.429728 2.431196 2.805622 4.909927 6.312598 7.260805 7.118920 5.983378 4.694914 2.407857 1.350976 0.000000 2.147473 1.086724 2.176028 3.954241 4.896690 6.215246 6.768161 6.182300 4.785643 3.468660 3.944129 3.435683 0.000000 6.179095 4.887502 3.931255 2.156710 1.084925 2.154222 3.431708 3.916054 3.445935 4.765270 6.178773 6.732804 4.744996 0.000000 8.084320 6.922650 5.682845 3.412090 2.131911 1.085816 2.173856 3.403225 3.902859 5.991625 7.417895 8.301180 7.012945 2.492131 0.000000 8.301179 7.417893 5.991624 3.902858 3.403227 2.173860 1.085816 2.131907 3.412087 5.682842 6.922647 8.084318 7.853913 4.317270 2.485343 0.000000 6.732806 6.178774 4.765271 3.445935 3.916054 3.431709 2.154223 1.084925 2.156710 3.931255 4.887504 6.179096 6.904378 5.000561 4.317267 2.492126 0.000000 3.435684 3.944129 3.468659 4.785643 6.182301 6.768163 6.215249 4.896692 3.954242 2.176028 1.086724 2.147473 5.030525 6.904379 7.853915 7.012943 4.744999 0.000000 3.616641 2.399804 1.335429 1.344927 2.395482 3.641891 4.162151 3.714030 2.432802 2.431073 3.726843 4.141001 2.615359 2.602441 4.523930 5.247583 4.582586 4.599212 0.000000 4.141003 3.726844 2.431073 2.432802 3.714030 4.162152 3.641892 2.395483 1.344927 1.335428 2.399805 3.616641 4.599212 4.582586 5.247583 4.523927 2.602441 2.615361 2.845160 0.000000 C12H6N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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:-3.6488,.7149,-.0002;-2.5019,1.4288,-.0001;-1.241,.7252,.0001;1.0461,.7222,.0001;2.2934,1.4157,0;3.4701,.7135,-.0001;3.4701,-.7135,-.0002;2.2934,-1.4157,-.0001;1.0461,-.7222,.0002;-1.241,-.7252,.0001;-2.5019,-1.4288,0;-3.6488,-.7149,-.0002;-2.4782,2.5153,-.0002;2.2667,2.5003,.0001;4.4183,1.2427,-.0002;4.4183,-1.2427,-.0004;2.2667,-2.5003,-.0002;-2.4782,-2.5153,.0001;-.1021,1.4226,.0002;-.1021,-1.4226,.0002; 2.1796571 0.5002780 0.4068884 1 -570.231824946 2.0125 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= 2.83D-14 1.59D-09 XBig12= 1.04D+03 1.74D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.83D-14 1.59D-09 XBig12= 1.50D+02 2.16D+00. 60 vectors produced by pass 2 Test12= 2.83D-14 1.59D-09 XBig12= 2.45D+00 3.76D-01. 60 vectors produced by pass 3 Test12= 2.83D-14 1.59D-09 XBig12= 5.24D-02 5.63D-02. 60 vectors produced by pass 4 Test12= 2.83D-14 1.59D-09 XBig12= 4.13D-04 2.47D-03. 60 vectors produced by pass 5 Test12= 2.83D-14 1.59D-09 XBig12= 1.87D-06 2.15D-04. 54 vectors produced by pass 6 Test12= 2.83D-14 1.59D-09 XBig12= 6.96D-09 1.04D-05. 23 vectors produced by pass 7 Test12= 2.83D-14 1.59D-09 XBig12= 2.56D-11 6.07D-07. 3 vectors produced by pass 8 Test12= 2.83D-14 1.59D-09 XBig12= 9.15D-14 3.95D-08. 1 vectors produced by pass 9 Test12= 2.83D-14 1.59D-09 XBig12= 3.52D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 63 vectors. Isotropic polarizability for W= 0.000000 141.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.408 -0.000 133.392 0.000 0.000 44.926 444.787 0.000 264.836 0.004 0.001 72.321 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 0.43802 0.03640 0.04240 0.00264 0.00019 -0.00030 -0.00030 0.00019 0.00264 0.04240 0.03640 0.43802 0.01958 0.00003 0.00010 0.00010 0.00003 0.01958 0.01685 0.01685 246.20759 20.45990 23.83491 1.48289 0.10591 -0.16590 -0.16591 0.10591 1.48288 23.83497 20.45989 246.20744 43.76196 0.06252 0.22121 0.22121 0.06252 43.76208 2.72205 2.72205 87.85299 7.30060 8.50489 0.52913 0.03779 -0.05920 -0.05920 0.03779 0.52913 8.50491 7.30060 87.85294 15.61535 0.02231 0.07893 0.07893 0.02231 15.61540 0.97129 0.97130 82.12601 6.82469 7.95047 0.49464 0.03533 -0.05534 -0.05534 0.03533 0.49464 7.95049 6.82468 82.12596 14.59742 0.02086 0.07379 0.07379 0.02085 14.59746 0.90798 0.90798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.522269 0.111441 0.047695 0.011851 0.002945 0.004171 0.004171 0.002945 0.011851 0.047695 0.111440 0.522269 0.001568 0.001806 0.000834 0.000834 0.001806 0.001568 0.024989 0.024989 -0.061514 0.016722 -0.001573 0.001139 -0.000706 0.001786 0.001786 -0.000706 0.001139 -0.001573 0.016722 -0.061514 0.016149 -0.000760 -0.000370 -0.000370 -0.000760 0.016149 0.005516 0.005516 -0.460755 -0.128163 -0.046122 -0.012990 -0.002239 -0.005957 -0.005957 -0.002239 -0.012990 -0.046122 -0.128163 -0.460755 -0.017717 -0.001046 -0.000464 -0.000464 -0.001046 -0.017717 -0.030505 -0.030505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.590541 0.068762 -0.045715 -0.002890 0.001005 0.000073 -0.000073 -0.001005 0.002890 0.045715 -0.068762 0.590541 0.019634 0.001056 -0.000162 0.000162 -0.001056 -0.019633 -0.002807 0.002807 0.000156 0.000032 0.000009 -0.000002 -0.000000 -0.000001 -0.000001 -0.000001 -0.000002 0.000008 0.000025 0.000094 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000003 0.000004 0.000004 -0.000101 0.000003 -0.000004 0.000000 -0.000000 0.000000 0.000001 0.000000 -0.000000 0.000001 -0.000010 0.000056 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000004 0.000004 -0.000005 PT5931.200S 2020-01-27T21:51:54.000 -14.35167 -14.35167 -10.25044 -10.25008 -10.24184 -10.24143 -10.24141 -10.24104 -10.21326 -10.21326 -10.21005 -10.20961 -10.20392 -10.20392 -0.98880 -0.92055 -0.87775 -0.84675 -0.77800 -0.76311 -0.74853 -0.68262 -0.65084 -0.62205 -0.60703 -0.55829 -0.55366 -0.50635 -0.48303 -0.48011 -0.45419 -0.44872 -0.44653 -0.43975 -0.43434 -0.38284 -0.37873 -0.37306 -0.35627 -0.33536 -0.31435 -0.30720 -0.27624 -0.26207 -0.25191 -0.23959 -0.23416 -0.09629 -0.03475 -0.01036 0.01167 0.04323 0.09226 0.13594 0.13698 0.13781 0.14262 0.17083 0.17205 0.19380 0.21318 0.21716 0.24161 0.26836 0.29947 0.30247 0.31131 0.31253 0.34752 0.36376 0.37249 0.42233 0.45214 0.47997 0.48971 0.49065 0.49383 0.50841 0.51451 0.52544 0.53611 0.54010 0.55955 0.56580 0.57482 0.58406 0.58597 0.58690 0.59911 0.60744 0.61642 0.62068 0.62123 0.62697 0.62877 0.64546 0.64857 0.67204 0.67295 0.71443 0.74190 0.78530 0.78687 0.80932 0.81357 0.81420 0.81513 0.82888 0.83346 0.83458 0.84625 0.87013 0.87401 0.90395 0.90716 0.93882 0.96906 0.97082 0.97777 1.03336 1.05123 1.05276 1.08332 1.12314 1.13379 1.15247 1.20354 1.21344 1.22890 1.25207 1.26642 1.27719 1.31484 1.32623 1.34528 1.35029 1.35188 1.38059 1.39367 1.39779 1.43946 1.43985 1.45175 1.45888 1.48035 1.54864 1.64307 1.65927 1.70204 1.71212 1.73405 1.74545 1.76363 1.78467 1.78549 1.81861 1.85206 1.86108 1.86598 1.88701 1.88911 1.89389 1.92360 1.92818 1.94757 1.95808 1.96396 1.97836 2.00285 2.03379 2.04532 2.11685 2.14489 2.15852 2.17717 2.20354 2.20525 2.21928 2.24509 2.27626 2.30950 2.32347 2.32766 2.33990 2.34967 2.38039 2.38087 2.41424 2.43582 2.43730 2.46315 2.46504 2.51263 2.52291 2.54177 2.54198 2.55109 2.57879 2.58379 2.60153 2.63953 2.64390 2.65918 2.69146 2.69770 2.70259 2.75079 2.76986 2.78455 2.79400 2.83626 2.88581 2.98526 3.02396 3.06628 3.06660 3.15466 3.21028 3.22777 3.28272 3.33417 3.39809 3.47204 3.50177 3.59920 3.83970 4.00018 4.01742 4.07355 4.11910 4.14024 4.16054 4.21311 4.36714 4.38448 4.44594 4.45021 4.68679 4.74453 4.86872 -14.35164 -14.35164 -10.24921 -10.24885 -10.24141 -10.24103 -10.22538 -10.22500 -10.21287 -10.21287 -10.21011 -10.20967 -10.20392 -10.20392 -0.98815 -0.92007 -0.86893 -0.83652 -0.77289 -0.75319 -0.74295 -0.67154 -0.64432 -0.61837 -0.60039 -0.54905 -0.54894 -0.50059 -0.47554 -0.47130 -0.44811 -0.44627 -0.44012 -0.43711 -0.41588 -0.37863 -0.37669 -0.37162 -0.35675 -0.32756 -0.31332 -0.27490 -0.25538 -0.25442 -0.23231 -0.13977 -0.09308 -0.05574 -0.02749 -0.00822 0.01190 0.05478 0.09228 0.13867 0.14228 0.14544 0.14547 0.17091 0.17205 0.19723 0.21504 0.22443 0.24730 0.27329 0.30206 0.30637 0.31701 0.32186 0.36038 0.37355 0.37378 0.43362 0.46056 0.48327 0.49269 0.49872 0.50746 0.51053 0.52361 0.53618 0.55005 0.56241 0.56733 0.57384 0.57463 0.58630 0.58995 0.59634 0.60879 0.61798 0.61972 0.62927 0.63178 0.63441 0.64599 0.65223 0.66023 0.68018 0.68103 0.71430 0.74565 0.78890 0.80421 0.80924 0.81412 0.81557 0.81684 0.83068 0.83576 0.83960 0.84947 0.87222 0.87452 0.90996 0.91045 0.93846 0.97195 0.97590 0.98292 1.03747 1.05741 1.06459 1.08556 1.12472 1.13985 1.15481 1.20601 1.21537 1.23368 1.25499 1.26899 1.28782 1.32514 1.32737 1.35243 1.35250 1.35456 1.38097 1.39456 1.39775 1.44219 1.46092 1.46246 1.48097 1.51247 1.55342 1.66888 1.67199 1.71496 1.72126 1.74517 1.74753 1.77110 1.78580 1.78801 1.81929 1.85543 1.86640 1.86890 1.89599 1.89610 1.89713 1.92463 1.93224 1.96283 1.96643 1.96782 1.97823 2.01456 2.04446 2.05350 2.14689 2.16232 2.16317 2.17875 2.21088 2.21213 2.22105 2.24756 2.27906 2.32382 2.33295 2.34125 2.34281 2.35101 2.38058 2.38653 2.42719 2.43757 2.44212 2.46649 2.46848 2.51459 2.53033 2.54753 2.54836 2.55858 2.58373 2.58383 2.60887 2.64585 2.65987 2.66397 2.69308 2.69808 2.70558 2.75348 2.77101 2.79191 2.79857 2.85608 2.88882 2.99638 3.02844 3.06733 3.08283 3.15841 3.21113 3.22777 3.28427 3.33560 3.40612 3.47208 3.50491 3.61164 3.83985 4.00958 4.03943 4.07878 4.12060 4.14612 4.16536 4.21573 4.38684 4.39467 4.44662 4.45017 4.69141 4.74806 4.87058 3-A. -1.0E-4 2.0E-4 1.0 0.5277 0.8494 -1.0E-4 0.8494 -0.5277 1.0E-4 -0.4608 -0.4284 0.8891 -61.829 -57.482 119.311 -22.062 -20.511 42.573 -20.624 -19.174 39.798 1 C 13 -1.0E-4 0.0 1.0 -0.4652 0.8852 -1.0E-4 0.8852 0.4652 1.0E-4 -0.1282 -0.0194 0.1476 -17.198 -2.605 19.803 -6.137 -0.929 7.066 -5.737 -0.869 6.606 2 C 13 -1.0E-4 -0.0 1.0 0.5127 0.8586 1.0E-4 0.8586 -0.5127 1.0E-4 -0.0461 -0.0289 0.075 -6.189 -3.874 10.063 -2.208 -1.382 3.591 -2.064 -1.292 3.357 3 C 13 1.0E-4 -0.0 1.0 0.2449 0.9696 -0.0 0.9696 -0.2449 -1.0E-4 -0.013 4.0E-4 0.0126 -1.743 0.055 1.688 -0.622 0.02 0.602 -0.581 0.018 0.563 4 C 13 1.0E-4 0.0 1.0 -0.249 0.9685 -0.0 0.9685 0.249 -1.0E-4 -0.0022 -0.001 0.0032 -0.3 -0.129 0.43 -0.107 -0.046 0.153 -0.1 -0.043 0.143 5 C 13 1.0E-4 -0.0 1.0 -0.0306 0.9995 0.0 0.9995 0.0306 -1.0E-4 -0.006 0.0018 0.0042 -0.799 0.239 0.56 -0.285 0.085 0.2 -0.267 0.08 0.187 6 C 13 1.0E-4 -1.0E-4 1.0 0.0306 0.9995 1.0E-4 0.9995 -0.0306 -1.0E-4 -0.006 0.0018 0.0042 -0.799 0.239 0.56 -0.285 0.085 0.2 -0.267 0.08 0.187 7 C 13 2.0E-4 -1.0E-4 1.0 0.249 0.9685 0.0 0.9685 -0.249 -2.0E-4 -0.0022 -0.001 0.0032 -0.3 -0.129 0.43 -0.107 -0.046 0.153 -0.1 -0.043 0.143 8 C 13 1.0E-4 0.0 1.0 -0.2449 0.9696 0.0 0.9696 0.2449 -1.0E-4 -0.013 4.0E-4 0.0126 -1.743 0.055 1.688 -0.622 0.02 0.602 -0.581 0.018 0.563 9 C 13 -1.0E-4 1.0E-4 1.0 -0.5127 0.8586 -2.0E-4 0.8586 0.5127 1.0E-4 -0.0461 -0.0289 0.075 -6.189 -3.874 10.063 -2.208 -1.382 3.591 -2.064 -1.292 3.357 10 C 13 -1.0E-4 0.0 1.0 0.4652 0.8852 0.0 0.8852 -0.4652 1.0E-4 -0.1282 -0.0194 0.1476 -17.198 -2.605 19.803 -6.137 -0.929 7.066 -5.737 -0.869 6.606 11 C 13 -1.0E-4 -0.0 1.0 -0.5277 0.8494 -0.0 0.8494 0.5277 1.0E-4 -0.4608 -0.4284 0.8891 -61.829 -57.482 119.311 -22.062 -20.511 42.573 -20.624 -19.174 39.798 12 C 13 -1.0E-4 1.0E-4 1.0 0.821 -0.5709 1.0E-4 0.5709 0.821 0.0 -0.0177 -0.0121 0.0298 -9.453 -6.448 15.901 -3.373 -2.301 5.674 -3.153 -2.151 5.304 13 H 1 -0.3377 0.9413 3.0E-4 1.0E-4 -3.0E-4 1.0 0.9413 0.3377 0.0 -0.0011 -0.001 0.0022 -0.608 -0.558 1.166 -0.217 -0.199 0.416 -0.203 -0.186 0.389 14 H 1 -0.0 -4.0E-4 1.0 0.131 0.9914 4.0E-4 0.9914 -0.131 -0.0 -5.0E-4 -4.0E-4 9.0E-4 -0.247 -0.209 0.456 -0.088 -0.075 0.163 -0.083 -0.07 0.152 15 H 1 -1.0E-4 7.0E-4 1.0 -0.1311 0.9914 -7.0E-4 0.9914 0.1311 0.0 -5.0E-4 -4.0E-4 9.0E-4 -0.247 -0.209 0.456 -0.088 -0.075 0.163 -0.083 -0.07 0.152 16 H 1 0.3377 0.9413 -0.0 0.0 0.0 1.0 0.9413 -0.3377 -0.0 -0.0011 -0.001 0.0022 -0.608 -0.558 1.166 -0.217 -0.199 0.416 -0.203 -0.186 0.389 17 H 1 -1.0E-4 1.0E-4 1.0 0.821 0.5709 1.0E-4 -0.5709 0.821 -1.0E-4 -0.0177 -0.0121 0.0298 -9.453 -6.448 15.901 -3.373 -2.301 5.674 -3.153 -2.151 5.304 18 H 1 -1.0E-4 -1.0E-4 1.0 0.1399 0.9902 1.0E-4 0.9902 -0.1399 1.0E-4 -0.0305 0.0051 0.0254 -1.177 0.197 0.979 -0.42 0.07 0.349 -0.392 0.066 0.327 19 N 14 -3.0586 -0.0012 -0.0008 -0.0003 2.0490 2.5220 99.7543 114.7332 247.5432 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 99.7543 114.7328 247.5432 248.0878 286.0516 390.8531 414.1378 455.0753 460.4675 485.7502 498.1373 525.2565 536.9483 591.2931 618.4124 658.7378 662.8241 740.9143 781.5989 792.8652 833.2127 850.5195 854.6392 875.3741 889.3602 925.9445 981.3947 1007.4235 1022.0563 1028.5318 1153.0151 1169.0561 1191.4645 1219.0352 1239.7633 1285.1434 1288.0098 1368.6710 1369.5136 1376.0156 1439.4222 1495.3980 1508.5311 1571.9990 1573.6759 1592.8988 1595.6104 1675.9904 3188.3279 3188.4870 3190.1078 3200.3037 3214.4943 3218.4410 7.2936 4.1844 6.1146 5.3015 6.3112 3.9678 7.3437 5.3411 3.7936 3.8519 3.6016 9.2954 3.0258 7.9808 8.6147 7.9613 2.7295 6.9278 1.3075 2.9431 5.3783 1.4654 3.0309 7.5640 1.8136 6.7950 1.3180 1.2868 2.0249 2.1549 1.5313 1.2859 1.2108 2.8805 4.2071 3.3552 2.5208 2.5143 4.7811 3.8792 9.5997 3.6751 3.0169 7.7076 10.3667 7.6052 7.9117 5.8245 1.0866 1.0889 1.0890 1.0895 1.0947 1.0974 0.0428 0.0325 0.2208 0.1922 0.3043 0.3571 0.7421 0.6517 0.4739 0.5355 0.5266 1.5110 0.5140 1.6440 1.9411 2.0354 0.7065 2.2407 0.4706 1.0901 2.1999 0.6246 1.3043 3.4150 0.8452 3.4325 0.7479 0.7695 1.2462 1.3431 1.1994 1.0354 1.0127 2.5220 3.8098 3.2650 2.4639 2.7750 5.2833 4.3275 11.7188 4.8421 4.0451 11.2221 15.1259 11.3695 11.8679 9.6395 6.5077 6.5222 6.5296 6.5743 6.6644 6.6976 0.6542 0.0000 1.8736 2.6442 0.0000 12.0628 0.9258 0.1943 0.0000 0.4556 0.3258 0.0523 0.0000 17.1444 2.8024 8.2718 0.0000 0.2735 69.0714 0.0000 11.9581 30.6062 0.0000 1.7953 0.0000 1.8856 0.6937 0.0000 16.7300 0.0893 5.4907 1.9364 2.1260 4.5290 4.3371 1.1637 0.9387 0.0837 40.9476 13.4781 3.5646 1.9539 1.1769 17.3371 0.1399 0.5382 7.0161 1.3797 4.1369 1.2584 2.0759 8.1370 9.6819 16.6748 -0.00 0.00 0.29 -0.00 0.00 0.03 -0.00 -0.00 -0.17 0.00 -0.00 -0.18 0.00 -0.00 0.00 0.00 -0.00 0.26 0.00 -0.00 0.26 0.00 -0.00 0.00 -0.00 -0.00 -0.18 -0.00 -0.00 -0.17 -0.00 0.00 0.03 -0.00 0.00 0.29 -0.00 0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 0.47 0.00 -0.00 0.47 0.00 -0.00 0.01 -0.00 0.00 0.03 -0.00 -0.00 -0.24 0.00 -0.00 -0.24 -0.00 0.00 0.14 -0.00 0.00 0.23 -0.00 0.00 0.06 -0.00 0.00 -0.06 -0.00 -0.00 -0.22 -0.00 -0.00 -0.13 0.00 -0.00 0.13 0.00 -0.00 0.22 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 -0.00 -0.23 0.00 -0.00 -0.14 -0.00 0.00 0.39 -0.00 0.00 -0.38 -0.00 0.00 -0.25 0.00 -0.00 0.25 0.00 -0.00 0.38 0.00 -0.00 -0.39 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.22 -0.00 -0.00 0.19 -0.00 0.00 0.22 0.00 0.00 -0.21 0.00 -0.00 -0.18 0.00 -0.00 0.16 -0.00 -0.00 0.16 -0.00 -0.00 -0.18 -0.00 0.00 -0.21 0.00 0.00 0.22 0.00 -0.00 0.19 0.00 -0.00 -0.22 -0.00 -0.00 0.26 0.00 -0.00 -0.21 0.00 -0.00 0.39 -0.00 -0.00 0.39 -0.00 -0.00 -0.21 0.00 -0.00 0.26 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.21 -0.00 0.13 0.04 0.00 0.02 -0.14 0.00 -0.02 -0.15 -0.00 -0.13 0.02 -0.00 -0.05 0.19 0.00 0.05 0.19 0.00 0.13 0.02 -0.00 0.02 -0.15 -0.00 -0.02 -0.14 0.00 -0.13 0.04 0.00 -0.04 0.21 -0.00 0.34 0.03 0.00 -0.32 0.02 -0.00 -0.10 0.28 0.00 0.10 0.28 0.00 0.32 0.02 -0.00 -0.34 0.03 0.00 0.00 -0.17 0.00 -0.00 -0.17 -0.00 0.00 -0.00 -0.18 -0.00 -0.00 -0.12 -0.00 0.00 0.12 0.00 0.00 0.12 0.00 -0.00 -0.10 0.00 -0.00 -0.17 0.00 -0.00 0.17 -0.00 -0.00 0.10 -0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 -0.00 0.12 -0.00 -0.00 0.18 -0.00 -0.00 -0.28 0.00 -0.00 -0.23 -0.00 -0.00 -0.39 0.00 -0.00 0.39 -0.00 -0.00 0.23 0.00 0.00 0.28 -0.00 0.00 0.33 0.00 0.00 -0.33 -0.00 -0.00 -0.11 -0.00 -0.00 0.20 -0.00 0.00 -0.04 0.00 -0.00 0.02 0.00 -0.00 0.18 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 -0.00 0.18 0.00 -0.00 0.02 -0.00 0.00 -0.04 -0.00 0.00 0.20 -0.00 -0.00 -0.11 -0.00 -0.00 0.48 0.00 -0.00 0.33 0.00 0.00 -0.18 0.00 -0.00 -0.18 0.00 -0.00 0.33 -0.00 0.00 0.48 0.00 -0.00 -0.18 0.00 0.00 -0.18 0.29 0.00 -0.00 0.22 0.07 0.00 0.09 0.00 -0.00 -0.10 0.00 -0.00 -0.21 0.05 0.00 -0.27 -0.00 -0.00 -0.27 0.00 -0.00 -0.21 -0.05 0.00 -0.10 -0.00 -0.00 0.09 -0.00 -0.00 0.22 -0.07 0.00 0.29 -0.00 -0.00 0.28 0.07 0.00 -0.26 0.05 0.00 -0.25 -0.05 -0.00 -0.25 0.05 -0.00 -0.26 -0.05 0.00 0.28 -0.07 0.00 -0.00 0.07 -0.00 -0.00 -0.07 -0.00 -0.10 -0.04 0.00 -0.18 0.12 -0.00 -0.07 0.20 -0.00 -0.07 -0.19 0.00 -0.17 -0.13 0.00 -0.10 0.02 -0.00 0.10 0.02 0.00 0.17 -0.13 -0.00 0.07 -0.19 -0.00 0.07 0.20 0.00 0.18 0.12 0.00 0.10 -0.04 -0.00 -0.34 0.13 -0.00 -0.31 -0.14 0.00 -0.18 0.16 -0.00 0.18 0.16 0.00 0.31 -0.14 0.00 0.34 0.13 0.00 0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.32 0.00 -0.00 -0.12 0.00 -0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.02 0.00 -0.00 -0.05 -0.00 -0.00 0.05 -0.00 0.00 -0.02 -0.00 0.00 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.12 -0.00 -0.00 -0.32 0.00 -0.00 -0.60 0.00 0.00 -0.01 0.00 -0.00 -0.14 -0.00 -0.00 0.14 -0.00 0.00 0.01 -0.00 -0.00 0.60 -0.00 0.00 0.04 0.00 -0.00 -0.04 0.00 -0.00 0.03 0.00 -0.00 -0.10 -0.00 -0.00 0.28 -0.00 0.00 -0.02 0.00 0.00 0.08 -0.00 0.00 -0.04 -0.00 0.00 -0.04 0.00 -0.00 0.08 -0.00 -0.00 -0.02 -0.00 0.00 0.28 0.00 -0.00 -0.10 0.00 -0.00 0.03 0.00 -0.00 -0.57 0.00 0.00 0.22 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.22 0.00 -0.00 -0.57 0.00 0.00 -0.17 -0.00 -0.00 -0.17 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.00 0.26 -0.00 -0.00 -0.13 0.00 0.00 0.07 0.00 0.00 0.07 -0.00 0.00 -0.13 0.00 -0.00 0.26 -0.00 0.00 0.02 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.06 -0.00 -0.00 -0.60 -0.00 0.00 -0.13 -0.00 0.00 -0.13 -0.00 0.00 -0.60 0.00 0.00 0.06 0.00 -0.00 -0.15 -0.00 -0.00 -0.15 0.19 -0.20 0.00 0.12 -0.03 0.00 0.17 0.18 -0.00 0.16 -0.17 0.00 0.08 0.02 0.00 0.13 0.19 -0.00 -0.13 0.19 0.00 -0.08 0.02 -0.00 -0.16 -0.17 -0.00 -0.17 0.18 0.00 -0.12 -0.03 -0.00 -0.19 -0.20 0.00 -0.22 -0.02 0.00 -0.22 0.02 0.00 0.17 0.11 -0.00 -0.17 0.11 0.00 0.22 0.02 0.00 0.22 -0.02 -0.00 0.30 0.01 -0.00 -0.30 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.13 0.00 -0.00 -0.12 -0.00 -0.00 -0.14 0.00 0.00 0.19 -0.00 0.00 -0.19 0.00 -0.00 0.14 -0.00 -0.00 0.12 -0.00 0.00 -0.13 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.40 -0.00 -0.00 -0.08 0.00 0.00 0.49 -0.00 0.00 -0.49 0.00 -0.00 0.08 0.00 0.00 0.40 0.00 0.00 0.06 -0.00 -0.00 -0.06 0.21 0.04 0.00 -0.03 0.37 -0.00 -0.19 0.05 -0.00 -0.06 -0.05 0.00 0.04 -0.17 -0.00 0.17 -0.01 -0.00 0.17 0.01 -0.00 0.04 0.17 0.00 -0.06 0.05 0.00 -0.19 -0.05 -0.00 -0.03 -0.37 0.00 0.21 -0.04 0.00 -0.01 0.37 -0.00 0.04 -0.17 -0.00 0.09 0.13 -0.00 0.09 -0.13 -0.00 0.04 0.17 -0.00 -0.01 -0.37 0.00 -0.13 -0.10 -0.00 -0.13 0.10 0.00 0.01 0.02 0.00 -0.05 0.13 -0.00 -0.10 -0.05 -0.00 0.20 0.00 0.00 0.03 0.33 -0.00 -0.16 0.04 0.00 -0.16 -0.04 0.00 0.03 -0.33 -0.00 0.20 -0.00 -0.00 -0.10 0.05 0.00 -0.05 -0.13 0.00 0.01 -0.02 -0.00 -0.04 0.12 0.00 0.05 0.33 -0.00 -0.02 -0.22 0.00 -0.02 0.22 -0.00 0.05 -0.33 -0.00 -0.04 -0.12 -0.00 0.05 -0.34 0.00 0.05 0.34 -0.00 0.26 -0.08 0.00 0.22 -0.06 -0.00 0.08 0.03 -0.00 -0.12 0.07 0.00 -0.21 -0.08 -0.00 -0.24 -0.11 0.00 0.24 -0.11 -0.00 0.21 -0.08 0.00 0.12 0.07 -0.00 -0.08 0.03 0.00 -0.22 -0.06 0.00 -0.26 -0.08 -0.00 0.15 -0.06 0.00 -0.07 -0.08 -0.00 -0.37 0.12 0.00 0.37 0.12 -0.00 0.07 -0.08 0.00 -0.15 -0.06 -0.00 -0.03 0.19 0.00 0.03 0.19 -0.00 0.00 -0.00 -0.06 0.00 -0.00 0.10 0.00 0.00 0.18 -0.00 0.00 -0.05 -0.00 -0.00 0.10 -0.00 -0.00 -0.10 0.00 -0.00 0.10 0.00 -0.00 -0.10 0.00 0.00 0.05 -0.00 0.00 -0.18 -0.00 -0.00 -0.10 -0.00 -0.00 0.06 0.00 -0.00 -0.60 -0.00 -0.00 0.16 -0.00 0.00 -0.20 0.00 0.00 0.20 0.00 -0.00 -0.16 -0.00 -0.00 0.60 -0.00 0.00 -0.10 0.00 0.00 0.10 -0.02 0.02 -0.00 -0.11 0.20 -0.00 0.00 0.15 0.00 0.03 0.14 0.00 0.08 0.22 -0.00 -0.02 0.01 0.00 -0.02 -0.01 -0.00 0.08 -0.22 -0.00 0.03 -0.14 -0.00 0.00 -0.15 0.00 -0.11 -0.20 -0.00 -0.02 -0.02 0.00 -0.27 0.21 -0.00 0.22 0.23 -0.00 0.08 -0.16 -0.00 0.08 0.16 0.00 0.22 -0.23 0.00 -0.27 -0.21 0.00 0.02 0.31 -0.00 0.02 -0.31 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.00 -0.00 -0.07 -0.00 -0.00 -0.06 -0.00 0.00 -0.06 -0.00 0.00 -0.07 0.00 0.00 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.08 0.00 -0.00 0.39 0.00 -0.00 0.57 0.00 -0.00 0.57 0.00 0.00 0.39 -0.00 -0.00 0.08 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.08 0.00 0.00 0.01 -0.00 -0.00 -0.24 -0.00 0.00 0.03 -0.00 0.00 -0.12 0.00 -0.00 0.12 -0.00 0.00 -0.03 0.00 -0.00 0.24 0.00 -0.00 -0.01 -0.00 -0.00 0.08 -0.00 -0.00 -0.03 -0.00 0.00 0.32 0.00 -0.00 0.55 -0.00 -0.00 0.11 -0.00 0.00 -0.11 -0.00 0.00 -0.55 -0.00 -0.00 -0.32 0.00 0.00 0.07 0.00 -0.00 -0.07 -0.09 0.04 -0.00 -0.11 0.13 0.00 0.13 0.12 -0.00 0.12 -0.13 -0.00 -0.11 -0.16 0.00 -0.10 -0.04 0.00 -0.10 0.04 -0.00 -0.11 0.16 0.00 0.12 0.13 -0.00 0.13 -0.12 0.00 -0.11 -0.13 0.00 -0.09 -0.04 -0.00 -0.36 0.15 -0.00 -0.33 -0.17 -0.00 -0.15 0.03 -0.00 -0.15 -0.03 0.00 -0.33 0.17 0.00 -0.36 -0.15 -0.00 0.20 -0.02 0.00 0.20 0.02 0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.13 0.00 0.00 0.06 0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.06 -0.00 -0.00 -0.13 0.00 0.00 0.03 -0.00 0.00 0.69 -0.00 -0.00 -0.02 -0.00 0.00 -0.07 -0.00 0.00 -0.07 -0.00 0.00 -0.02 -0.00 -0.00 0.69 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.04 0.00 -0.00 -0.16 -0.00 0.00 0.23 0.00 -0.00 0.04 0.00 -0.00 0.03 0.00 0.00 0.03 -0.00 0.00 -0.03 -0.00 -0.00 -0.03 0.00 -0.00 -0.04 0.00 -0.00 -0.23 -0.00 -0.00 0.16 0.00 0.00 -0.04 -0.00 0.00 0.57 -0.00 -0.00 -0.25 -0.00 0.00 -0.14 -0.00 0.00 0.14 0.00 -0.00 0.25 0.00 -0.00 -0.57 0.00 0.00 -0.08 -0.00 0.00 0.08 0.28 -0.16 0.00 -0.01 0.29 -0.00 -0.12 0.01 0.00 -0.03 0.04 -0.00 0.04 0.10 0.00 -0.01 -0.04 0.00 0.01 -0.04 -0.00 -0.04 0.10 -0.00 0.03 0.04 -0.00 0.12 0.01 0.00 0.01 0.29 -0.00 -0.28 -0.16 -0.00 -0.26 0.29 0.00 0.19 0.11 -0.00 0.04 -0.12 -0.00 -0.04 -0.12 0.00 -0.19 0.11 0.00 0.26 0.29 0.00 -0.12 -0.23 -0.00 0.12 -0.23 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.04 0.00 -0.00 0.13 -0.00 0.00 -0.11 -0.00 -0.00 -0.07 0.00 -0.00 0.07 0.00 0.00 0.11 -0.00 0.00 -0.13 0.00 -0.00 -0.04 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.55 0.00 -0.00 0.40 -0.00 0.00 -0.40 -0.00 0.00 -0.55 0.00 0.00 -0.03 0.00 -0.00 -0.05 0.00 -0.00 0.05 0.11 -0.02 0.00 0.04 0.02 0.00 -0.09 -0.03 -0.00 -0.13 -0.03 0.00 0.04 -0.24 -0.00 0.28 0.15 -0.00 -0.28 0.15 0.00 -0.04 -0.24 -0.00 0.13 -0.03 -0.00 0.09 -0.03 0.00 -0.04 0.02 -0.00 -0.11 -0.02 -0.00 0.14 0.02 -0.00 -0.21 -0.25 0.00 0.34 0.05 0.00 -0.34 0.05 -0.00 0.21 -0.25 -0.00 -0.14 0.02 0.00 -0.18 0.14 -0.00 0.18 0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.09 -0.00 -0.00 0.07 0.00 -0.00 0.07 -0.00 0.00 -0.09 -0.00 0.00 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 0.54 -0.00 0.00 -0.45 -0.00 0.00 -0.45 0.00 -0.00 0.54 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.06 -0.00 -0.00 -0.09 0.00 0.00 0.09 -0.00 0.00 -0.06 -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 -0.40 0.00 -0.00 0.57 -0.00 0.00 -0.57 0.00 0.00 0.40 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 0.14 -0.00 0.04 0.07 0.00 0.01 -0.04 -0.00 0.00 0.02 -0.00 0.02 -0.03 -0.00 -0.04 -0.06 0.00 -0.04 0.06 0.00 0.02 0.03 0.00 0.00 -0.02 -0.00 0.01 0.04 0.00 0.04 -0.07 0.00 -0.11 -0.14 -0.00 0.63 0.06 0.00 0.20 -0.03 -0.00 -0.01 -0.12 -0.00 -0.01 0.12 0.00 0.20 0.03 -0.00 0.63 -0.06 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.05 0.06 -0.00 0.02 0.03 0.00 0.01 -0.01 -0.00 -0.02 -0.03 0.00 -0.06 0.07 0.00 0.10 0.16 0.00 0.10 -0.16 -0.00 -0.06 -0.07 -0.00 -0.02 0.03 0.00 0.01 0.01 0.00 0.02 -0.03 0.00 -0.05 -0.06 -0.00 0.24 0.03 0.00 -0.52 0.07 0.00 0.01 0.33 0.00 0.01 -0.33 -0.00 -0.52 -0.07 0.00 0.24 -0.03 0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 0.03 -0.03 0.00 0.03 0.06 -0.00 0.03 -0.11 -0.00 -0.02 0.05 0.00 0.02 0.05 -0.00 -0.03 -0.11 -0.00 -0.03 0.06 0.00 -0.03 -0.03 -0.00 0.01 0.03 0.00 0.00 -0.00 -0.00 -0.15 0.03 -0.00 0.41 -0.11 -0.00 -0.25 0.46 0.00 0.25 0.46 0.00 -0.41 -0.11 0.00 0.15 0.03 0.00 0.02 -0.02 0.00 -0.02 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.03 -0.01 -0.00 -0.03 0.03 0.00 0.01 -0.01 -0.00 -0.03 0.06 0.00 -0.03 -0.06 0.00 0.01 0.01 -0.00 -0.03 -0.03 0.00 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.03 0.01 -0.00 0.39 -0.01 -0.00 -0.28 0.50 0.00 -0.28 -0.50 0.00 0.39 0.01 -0.00 -0.03 -0.01 -0.00 0.06 -0.01 0.00 0.06 0.01 0.00 0.03 0.06 0.00 0.01 -0.03 0.00 0.04 -0.03 0.00 -0.01 0.02 -0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.02 -0.00 -0.00 0.01 0.02 0.00 -0.04 -0.03 -0.00 -0.01 -0.03 -0.00 -0.03 0.06 -0.00 -0.68 -0.01 -0.00 -0.14 -0.00 0.00 0.06 -0.08 -0.00 -0.06 -0.08 0.00 0.14 -0.00 -0.00 0.68 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 0.07 -0.00 0.06 -0.14 0.00 -0.07 0.16 -0.00 -0.09 -0.08 0.00 0.02 0.04 -0.00 0.00 0.02 0.00 -0.00 0.02 0.00 -0.02 0.04 0.00 0.09 -0.08 -0.00 0.07 0.16 0.00 -0.06 -0.14 -0.00 -0.02 0.07 -0.00 -0.11 -0.14 -0.00 0.62 0.06 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.62 0.06 0.00 0.11 -0.14 0.00 -0.05 -0.06 -0.00 0.05 -0.06 0.00 -0.03 -0.13 0.00 0.05 0.00 0.00 -0.22 0.02 -0.00 -0.11 -0.02 0.00 0.07 -0.02 -0.00 -0.04 0.03 0.00 -0.04 -0.03 -0.00 0.07 0.02 -0.00 -0.11 0.02 0.00 -0.22 -0.02 -0.00 0.05 -0.00 0.00 -0.03 0.13 -0.00 0.29 -0.00 0.00 -0.25 -0.03 -0.00 0.21 -0.41 -0.00 0.21 0.41 0.00 -0.25 0.03 0.00 0.29 0.00 0.00 0.22 0.03 0.00 0.22 -0.03 0.00 -0.01 0.02 -0.00 0.03 -0.08 0.00 -0.03 0.16 -0.00 0.03 0.19 -0.00 -0.01 -0.08 -0.00 0.03 -0.02 -0.00 -0.03 -0.02 0.00 0.01 -0.08 -0.00 -0.03 0.19 0.00 0.03 0.16 0.00 -0.03 -0.08 -0.00 0.01 0.02 0.00 0.15 -0.09 0.00 -0.58 -0.10 0.00 -0.06 0.14 0.00 0.06 0.14 0.00 0.58 -0.10 -0.00 -0.15 -0.09 -0.00 -0.01 -0.15 -0.00 0.01 -0.15 0.00 0.05 -0.10 0.00 -0.08 -0.04 -0.00 -0.08 0.04 -0.00 0.18 0.01 -0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 -0.01 0.03 0.00 0.18 -0.01 -0.00 -0.08 -0.04 -0.00 -0.08 0.04 -0.00 0.05 0.10 0.00 0.54 -0.06 0.00 -0.18 -0.04 0.00 -0.20 0.26 0.00 -0.20 -0.26 -0.00 -0.18 0.04 0.00 0.54 0.06 0.00 -0.04 0.05 0.00 -0.04 -0.05 0.00 0.06 0.04 0.00 -0.01 -0.04 0.00 -0.13 -0.01 -0.00 0.10 -0.09 -0.00 0.12 0.05 -0.00 -0.02 -0.06 -0.00 0.02 -0.06 -0.00 -0.12 0.05 0.00 -0.10 -0.09 -0.00 0.13 -0.01 0.00 0.01 -0.04 0.00 -0.06 0.04 -0.00 -0.08 -0.05 -0.00 -0.32 0.04 0.00 -0.32 0.47 0.00 0.32 0.47 -0.00 0.32 0.04 -0.00 0.08 -0.05 0.00 -0.05 0.07 0.00 0.05 0.07 -0.00 -0.08 0.14 -0.00 0.26 -0.06 0.00 -0.18 0.16 -0.00 0.12 -0.00 -0.00 0.02 -0.02 -0.00 -0.02 -0.05 -0.00 -0.02 0.05 0.00 0.02 0.02 -0.00 0.12 0.00 -0.00 -0.18 -0.16 -0.00 0.26 0.06 0.00 -0.08 -0.14 -0.00 -0.49 -0.04 -0.00 -0.20 -0.03 0.00 -0.15 0.17 0.00 -0.15 -0.17 -0.00 -0.20 0.03 0.00 -0.49 0.04 -0.00 -0.04 0.02 0.00 -0.04 -0.02 0.00 -0.01 -0.04 0.00 0.01 -0.04 0.00 0.05 0.25 -0.00 -0.06 -0.22 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.06 -0.00 0.00 -0.06 -0.00 -0.06 0.22 0.00 0.05 -0.25 0.00 0.01 0.04 -0.00 -0.01 0.04 -0.00 0.34 -0.05 0.00 0.48 0.07 -0.00 0.09 -0.08 -0.00 0.09 0.09 -0.00 0.48 -0.07 -0.00 0.34 0.05 0.00 -0.05 -0.03 -0.00 -0.05 0.03 -0.00 0.08 0.14 0.00 -0.07 -0.02 -0.00 -0.04 -0.23 -0.00 0.03 -0.36 0.00 0.30 -0.02 -0.00 -0.19 0.13 0.00 -0.19 -0.13 0.00 0.30 0.02 -0.00 0.03 0.36 0.00 -0.04 0.23 -0.00 -0.07 0.02 -0.00 0.08 -0.14 0.00 -0.22 -0.03 -0.00 -0.18 -0.04 -0.00 -0.17 0.05 0.00 -0.17 -0.05 0.00 -0.18 0.04 0.00 -0.22 0.03 -0.00 -0.07 0.15 0.00 -0.07 -0.15 0.00 0.10 0.05 0.00 -0.07 -0.05 -0.00 -0.18 -0.03 -0.00 0.18 0.04 -0.00 -0.06 -0.09 0.00 -0.10 0.10 0.00 0.10 0.10 -0.00 0.06 -0.09 -0.00 -0.18 0.04 0.00 0.18 -0.03 0.00 0.07 -0.05 0.00 -0.10 0.05 -0.00 0.01 -0.07 0.00 0.20 -0.10 -0.00 0.23 -0.52 -0.00 -0.23 -0.52 -0.00 -0.20 -0.10 0.00 -0.01 -0.07 0.00 0.05 0.03 0.00 -0.05 0.03 -0.00 -0.04 -0.07 -0.00 0.02 0.03 0.00 0.10 0.07 0.00 -0.11 0.04 0.00 0.19 0.03 -0.00 -0.04 -0.11 -0.00 -0.04 0.11 0.00 0.19 -0.03 -0.00 -0.11 -0.04 0.00 0.10 -0.07 0.00 0.02 -0.03 0.00 -0.04 0.07 -0.00 0.07 0.04 0.00 -0.51 0.02 0.00 -0.27 0.26 0.00 -0.27 -0.26 0.00 -0.51 -0.02 0.00 0.07 -0.04 0.00 -0.04 -0.06 -0.00 -0.04 0.06 -0.00 0.17 0.26 0.00 -0.17 -0.14 -0.00 -0.10 0.04 -0.00 -0.13 -0.07 0.00 -0.05 0.14 0.00 0.11 -0.26 -0.00 0.11 0.26 0.00 -0.05 -0.14 -0.00 -0.13 0.07 0.00 -0.10 -0.04 -0.00 -0.17 0.14 -0.00 0.17 -0.26 0.00 0.08 -0.16 0.00 -0.07 0.16 0.00 -0.21 0.31 0.00 -0.21 -0.31 -0.00 -0.07 -0.16 -0.00 0.08 0.16 0.00 0.15 0.00 0.00 0.15 -0.00 0.00 0.05 0.02 0.00 -0.12 -0.03 -0.00 0.36 0.13 0.00 0.29 -0.09 -0.00 -0.02 -0.03 0.00 -0.05 0.04 0.00 0.05 0.04 -0.00 0.02 -0.03 -0.00 -0.29 -0.09 0.00 -0.36 0.13 -0.00 0.12 -0.03 0.00 -0.05 0.02 -0.00 0.23 -0.03 0.00 0.14 -0.04 -0.00 0.05 -0.15 -0.00 -0.05 -0.15 -0.00 -0.14 -0.04 0.00 -0.23 -0.03 -0.00 -0.37 -0.02 -0.00 0.37 -0.02 0.00 -0.27 -0.13 -0.00 0.37 0.11 0.00 -0.09 0.03 -0.00 0.14 -0.03 -0.00 0.06 -0.05 -0.00 -0.10 0.07 0.00 0.10 0.07 -0.00 -0.06 -0.05 0.00 -0.14 -0.03 0.00 0.09 0.03 0.00 -0.37 0.11 -0.00 0.27 -0.13 0.00 -0.33 0.14 -0.00 -0.01 -0.07 -0.00 0.06 -0.25 -0.00 -0.06 -0.25 -0.00 0.01 -0.07 -0.00 0.33 0.14 0.00 -0.11 0.01 -0.00 0.11 0.01 0.00 0.13 0.21 0.00 -0.14 -0.12 -0.00 0.02 0.19 -0.00 -0.01 0.24 -0.00 0.12 -0.15 -0.00 -0.13 0.25 0.00 -0.13 -0.25 -0.00 0.12 0.15 -0.00 -0.01 -0.24 -0.00 0.02 -0.19 0.00 -0.14 0.12 -0.00 0.13 -0.21 0.00 0.15 -0.14 0.00 -0.16 -0.17 0.00 0.15 -0.26 -0.00 0.15 0.26 0.00 -0.16 0.17 0.00 0.15 0.14 0.00 0.00 -0.09 -0.00 0.00 0.09 0.00 0.03 0.01 0.00 -0.06 -0.01 -0.00 0.07 0.00 0.00 -0.17 -0.01 0.00 0.32 -0.07 -0.00 -0.24 0.13 0.00 0.24 0.13 -0.00 -0.32 -0.07 0.00 0.17 -0.01 -0.00 -0.07 0.00 -0.00 0.06 -0.01 0.00 -0.03 0.01 -0.00 0.06 -0.01 0.00 -0.35 -0.10 0.00 0.01 -0.38 -0.00 -0.01 -0.38 -0.00 0.35 -0.10 -0.00 -0.06 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -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 0.02 0.00 -0.05 -0.03 0.00 0.05 -0.03 -0.00 -0.00 0.02 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 -0.09 0.00 0.00 -0.23 -0.00 0.58 0.32 -0.00 -0.58 0.32 0.00 -0.00 -0.23 -0.00 0.00 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 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 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.00 0.00 -0.00 0.02 0.70 -0.00 0.00 -0.03 -0.00 0.07 0.04 -0.00 -0.07 0.04 0.00 -0.00 -0.03 -0.00 -0.02 0.70 -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 0.00 -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 0.06 -0.00 0.00 -0.00 0.00 0.02 0.70 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.70 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 0.03 0.00 -0.04 -0.03 0.00 -0.04 0.03 0.00 0.00 -0.03 -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 0.01 -0.38 -0.00 0.52 0.29 -0.00 0.52 -0.29 -0.00 0.01 0.38 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 0.00 -0.00 0.00 -0.06 -0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.06 -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 -0.01 0.67 0.00 0.20 0.11 -0.00 -0.20 0.11 0.00 0.01 0.67 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 -0.00 0.00 -0.00 0.05 0.00 0.03 0.02 -0.00 0.03 -0.02 -0.00 -0.00 -0.05 -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 0.01 -0.59 -0.00 -0.33 -0.19 0.00 -0.33 0.19 0.00 0.01 0.59 0.00 -0.00 0.00 -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 827.99318 3607.47700 4435.47014 1.0 -0.0 -0.0 0.0 1.0 0.0 0.0 -0.0 1.0 asymmetric 1 0.10461 0.02401 0.01953 2.17966 0.50028 0.40689 377967.8 143.52 165.07 356.16 356.94 411.56 562.35 595.85 654.75 662.51 698.89 716.71 755.73 772.55 850.74 889.76 947.78 953.66 1066.01 1124.55 1140.76 1198.81 1223.71 1229.64 1259.47 1279.59 1332.23 1412.01 1449.46 1470.51 1479.83 1658.93 1682.01 1714.25 1753.92 1783.74 1849.03 1853.16 1969.21 1970.42 1979.78 2071.01 2151.54 2170.44 2261.76 2264.17 2291.83 2295.73 2411.38 4587.29 4587.52 4589.85 4604.52 4624.94 4630.62 0.143960 0.153153 0.154097 0.108386 -570.087865 -570.078672 -570.077728 -570.123439 96.105 38.476 96.206 0.000 0.000 2.183 0.889 2.981 41.438 0.889 2.981 30.961 94.327 32.514 21.625 1 0.604 1.949 3.459 2 0.608 1.937 3.187 3 0.661 1.767 1.748 4 0.662 1.766 1.744 5 0.684 1.700 1.497 6 0.759 1.490 0.997 7 0.778 1.440 0.912 8 0.813 1.350 0.781 9 0.818 1.338 0.765 10 0.842 1.282 0.695 11 0.854 1.254 0.663 12 0.880 1.194 0.598 13 0.892 1.168 0.572 14 0.949 1.050 0.465 15 0.978 0.993 0.419 0.139895e-49 -49.854196 -114.793529 0.230618e+17 16.362893 37.676953 0.383243e-64 -64.416526 -148.324533 1 0.205743e+01 0.313325 0.721457 2 0.178328e+01 0.251221 0.578457 3 0.789348e+00 -0.102732 -0.236548 4 0.787414e+00 -0.103797 -0.239001 5 0.669958e+00 -0.173952 -0.400540 6 0.459050e+00 -0.338140 -0.778596 7 0.425879e+00 -0.370714 -0.853600 8 0.375276e+00 -0.425650 -0.980094 9 0.369238e+00 -0.432694 -0.996314 10 0.342603e+00 -0.465209 -1.071183 11 0.330480e+00 -0.480855 -1.107209 12 0.305821e+00 -0.514533 -1.184757 13 0.295916e+00 -0.528832 -1.217680 14 0.254789e+00 -0.593819 -1.367319 15 0.236873e+00 -0.625484 -1.440230 0.631775e+02 1.800563 4.145948 1 0.261731e+01 0.417856 0.962148 2 0.235205e+01 0.371447 0.855289 3 0.143438e+01 0.156665 0.360734 4 0.143275e+01 0.156170 0.359595 5 0.133597e+01 0.125796 0.289657 6 0.117877e+01 0.071429 0.164470 7 0.115679e+01 0.063255 0.145649 8 0.112517e+01 0.051216 0.117930 9 0.112156e+01 0.049822 0.114720 10 0.110612e+01 0.043801 0.100855 11 0.109935e+01 0.041135 0.094716 12 0.108611e+01 0.035874 0.082603 13 0.108100e+01 0.033827 0.077891 14 0.106118e+01 0.025787 0.059377 15 0.105327e+01 0.022540 0.051901 0.300000e+01 0.477121 1.098612 0.933852e+08 7.970278 18.352244 0.130296e+07 6.114931 14.080148 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9670 0.0000 -0.0003 1.9670 -70.3847 -75.7373 -80.6593 -0.0000 -0.0008 -0.0000 5.2091 -0.1436 -5.0655 -0.0000 -0.0008 -0.0000 71.6537 0.0000 0.0019 4.5805 -0.0000 -0.0030 1.0977 0.0000 -0.0023 0.0017 -2718.0203 -668.6234 -80.8455 -0.0001 -0.0246 -0.0001 -0.0004 -0.0012 -0.0002 -526.8232 -514.9858 -139.2194 0.0011 -0.0019 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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 3-A -570.2318249 2.012451 0. 2.000076 6.538E-9 1.376E-4 0.1439603 0.1531529 2.8506912,0.9152934,-3.7659846,1.7386293,0.0173527,-0.0069724 C01 [X(C12H6N2)] -0.6671427 -0.392201 -0.0012134 -0.026766 -0.1399485 0.0004525 -0.1808011 -0.0210925 -0.0006713 0.0005475 -0.0005268 -0.0479267 -0.0634139 -0.0757561 0.0003171 -0.1436808 -0.1399673 -0.0003183 0.0005046 -0.0000842 -0.0927154 0.4225174 0.2048192 0.0003431 -0.214169 -0.1102454 -0.0000544 0.0014716 0.0012813 0.1288977 -0.1470705 -0.0928997 -0.0006869 0.4210724 0.2299027 0.0011766 -0.0021203 -0.000512 0.1498163 -0.0069015 -0.0712137 0.0005657 -0.0052722 0.1314949 -0.0007278 0.0004077 -0.0009498 -0.1222649 -0.1854517 0.0030075 -0.0002658 0.1118665 0.2212017 -0.0005362 -0.0005851 -0.0008545 -0.1016761 0.1738272 -0.0881114 0.0012005 -0.1969705 -0.138082 -0.0005384 0.0014682 -0.0002419 -0.101671 0.0662521 -0.0459936 0.0007587 -0.1119345 0.0583353 -0.0008756 0.0009035 -0.0006273 -0.1222647 0.2801951 0.1832555 -0.0000315 -0.3307167 -0.1973637 -0.0000681 0.0014012 0.0016106 0.1498242 0.011802 0.0144402 -0.0004496 0.433428 0.3004802 0.0009099 -0.0016253 -0.0004673 0.128895 -0.2151117 -0.0592462 -0.0002252 0.0086777 0.0117293 -0.0002548 -0.0004004 -0.000452 -0.0927179 -0.1587352 -0.1073461 -0.0000738 -0.0664931 0.1108806 -0.0006559 -0.0001341 -0.0007821 -0.0479277 0.0939291 -0.0071265 -0.0001447 0.0588578 0.0391883 0.000485 -0.000321 0.0002693 0.1460421 0.0372211 0.0792362 -0.0004777 0.0087777 -0.0193178 0.0003993 -0.0002868 0.0006402 0.1140502 0.0143784 -0.0776733 -0.0001224 -0.078422 -0.0647946 0.0002347 -0.0001443 0.0002199 0.115033 -0.1123981 -0.007857 -0.0007541 -0.0071068 0.0619838 0.0001292 -0.0007386 0.0001349 0.1150312 0.0314581 0.0119857 -0.0003187 0.0824434 -0.013554 0.0006344 -0.000511 0.0003573 0.1140505 0.0741205 0.0698831 -0.0004206 0.0038994 0.0589974 0.0002568 -0.0002424 0.0004521 0.1460419 -0.1040325 0.1365384 0.0002029 0.0244852 -0.3007773 0.0001283 0.0005465 0.0005082 -0.2892553 -0.1858197 0.0700063 0.0001305 0.1820586 -0.2189995 0.0003467 -0.0001415 0.0000241 -0.2892624 216.6373707|48.9387001|162.160274|0.426834|-0.1650952|44.9280972 0.000030135 -0.000165701 0.000001978 0.000071200 0.000116257 -0.000001672 -0.000144215 -0.000030527 0.000014244 -0.000457585 0.000151009 0.000010698 0.000319919 0.000142232 0.000010864 -0.000154798 0.000072434 -0.000006419 -0.000011648 -0.000168748 0.000002774 0.000279858 0.000209799 0.000026741 -0.000090145 -0.000473564 -0.000037171 -0.000095569 -0.000111165 -0.000004493 0.000135397 0.000005732 0.000008674 -0.000129631 0.000106959 -0.000003669 -0.000017471 -0.000033204 0.000001233 -0.000043943 -0.000036317 -0.000002148 -0.000004124 -0.000003545 0.000000367 -0.000005090 -0.000002736 -0.000003461 -0.000053237 -0.000020646 -0.000003022 -0.000037503 0.000000977 -0.000001976 0.000321862 -0.000079490 -0.000014750 0.000086589 0.000320245 0.000001209 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:1.5812,1.65,-.0036;.9542,.4533,-.0023;-.4893,.4208,-.0067;-2.4624,-.7357,-.0099;-3.1863,-1.9656,-.009;-4.5565,-1.9566,-.0136;-5.2797,-.7264,-.0195;-4.6211,.4752,-.0206;-3.1945,.5095,-.0157;-1.2244,1.6712,-.0125;-.4939,2.9167,-.0137;.8566,2.8825,-.0094;1.4845,-.4953,.002;-2.6136,-2.8871,-.0045;-5.1057,-2.8933,-.0129;-6.3653,-.7508,-.0231;-5.1478,1.4238,-.025;-1.0649,3.8413,-.0181;-1.1177,-.7575,-.0054;-2.5596,1.6952,-.0169; 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:1.5812,1.65,-.0036;.9542,.4533,-.0022;-.4893,.4208,-.0067;-2.4624,-.7357,-.0099;-3.1863,-1.9656,-.009;-4.5565,-1.9566,-.0136;-5.2797,-.7264,-.0195;-4.6211,.4752,-.0206;-3.1945,.5095,-.0157;-1.2244,1.6712,-.0125;-.4939,2.9167,-.0137;.8566,2.8825,-.0094;1.4845,-.4953,.002;-2.6136,-2.8871,-.0045;-5.1057,-2.8933,-.0129;-6.3653,-.7508,-.0231;-5.1478,1.4238,-.025;-1.0649,3.8413,-.0181;-1.1177,-.7575,-.0054;-2.5596,1.6952,-.0169; chk=phenazine-H2+.b1.q0.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2+.b1.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.b1.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 47 45 751.9280833737 20 20 20 1.00e+00 60 F 0.000000 1.350976 0.000000 2.407857 1.443921 0.000000 4.694914 3.617654 2.287075 0.000000 5.983378 4.795286 3.601171 1.427096 0.000000 7.118920 6.014677 4.711100 2.424027 1.370300 0.000000 7.260805 6.344621 4.925880 2.817301 2.432728 1.427031 0.000000 6.312599 5.575451 4.132211 2.475151 2.831365 2.432729 1.370301 0.000000 4.909928 4.149106 2.706624 1.444452 2.475151 2.817301 2.424027 1.427096 0.000000 2.805623 2.495935 1.450445 2.706623 4.132211 4.925879 4.711100 3.601170 2.287075 0.000000 2.431196 2.857591 2.495934 4.149105 5.575451 6.344621 6.014678 4.795287 3.617655 1.443921 0.000000 1.429728 2.431196 2.805622 4.909927 6.312598 7.260805 7.118920 5.983378 4.694914 2.407857 1.350976 0.000000 2.147473 1.086724 2.176028 3.954241 4.896690 6.215246 6.768161 6.182300 4.785643 3.468660 3.944129 3.435683 0.000000 6.179095 4.887502 3.931255 2.156710 1.084925 2.154222 3.431708 3.916054 3.445935 4.765270 6.178773 6.732804 4.744996 0.000000 8.084320 6.922650 5.682845 3.412090 2.131911 1.085816 2.173856 3.403225 3.902859 5.991625 7.417895 8.301180 7.012945 2.492131 0.000000 8.301179 7.417893 5.991624 3.902858 3.403227 2.173860 1.085816 2.131907 3.412087 5.682842 6.922647 8.084318 7.853913 4.317270 2.485343 0.000000 6.732806 6.178774 4.765271 3.445935 3.916054 3.431709 2.154223 1.084925 2.156710 3.931255 4.887504 6.179096 6.904378 5.000561 4.317267 2.492126 0.000000 3.435684 3.944129 3.468659 4.785643 6.182301 6.768163 6.215249 4.896692 3.954242 2.176028 1.086724 2.147473 5.030525 6.904379 7.853915 7.012943 4.744999 0.000000 3.616641 2.399804 1.335429 1.344927 2.395482 3.641891 4.162151 3.714030 2.432802 2.431073 3.726843 4.141001 2.615359 2.602441 4.523930 5.247583 4.582586 4.599212 0.000000 4.141003 3.726844 2.431073 2.432802 3.714030 4.162152 3.641892 2.395483 1.344927 1.335428 2.399805 3.616641 4.599212 4.582586 5.247583 4.523927 2.602441 2.615361 2.845160 0.000000 C12H6N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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:-3.6488,.7149,-.0002;-2.5019,1.4288,-.0001;-1.241,.7252,.0001;1.0461,.7222,.0001;2.2934,1.4157,0;3.4701,.7135,-.0001;3.4701,-.7135,-.0002;2.2934,-1.4157,-.0001;1.0461,-.7222,.0002;-1.241,-.7252,.0001;-2.5019,-1.4288,0;-3.6488,-.7149,-.0002;-2.4782,2.5153,-.0002;2.2667,2.5003,.0001;4.4183,1.2427,-.0002;4.4183,-1.2427,-.0004;2.2667,-2.5003,-.0002;-2.4782,-2.5153,.0001;-.1021,1.4226,.0002;-.1021,-1.4226,.0002; 2.1796571 0.5002780 0.4068884 14 -570.400040486 2.0127 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 0.43352 0.04804 0.04746 0.00330 0.00024 -0.00003 -0.00003 0.00024 0.00330 0.04746 0.04804 0.43352 0.01947 0.00002 0.00009 0.00009 0.00002 0.01947 0.01499 0.01499 243.67840 27.00284 26.67607 1.85358 0.13697 -0.01556 -0.01556 0.13698 1.85358 26.67615 27.00282 243.67821 43.51523 0.04538 0.20606 0.20606 0.04538 43.51536 2.42130 2.42130 86.95051 9.63529 9.51869 0.66140 0.04888 -0.00555 -0.00555 0.04888 0.66140 9.51871 9.63528 86.95045 15.52732 0.01619 0.07353 0.07353 0.01619 15.52736 0.86398 0.86398 81.28237 9.00718 8.89818 0.61829 0.04569 -0.00519 -0.00519 0.04569 0.61829 8.89820 9.00717 81.28230 14.51512 0.01514 0.06873 0.06874 0.01514 14.51516 0.80766 0.80766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.578240 0.117407 0.049587 0.012421 0.002983 0.004460 0.004460 0.002983 0.012421 0.049588 0.117407 0.578240 0.000855 0.001809 0.000848 0.000848 0.001809 0.000855 0.026201 0.026201 -0.066676 0.015913 -0.000422 0.001469 -0.000711 0.002063 0.002063 -0.000711 0.001469 -0.000422 0.015913 -0.066676 0.016395 -0.000765 -0.000351 -0.000351 -0.000765 0.016395 0.005653 0.005653 -0.511564 -0.133320 -0.049166 -0.013890 -0.002272 -0.006524 -0.006524 -0.002272 -0.013890 -0.049166 -0.133320 -0.511564 -0.017250 -0.001044 -0.000498 -0.000498 -0.001044 -0.017250 -0.031854 -0.031854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.648252 0.069855 -0.050858 -0.003063 0.001000 0.000078 -0.000078 -0.001000 0.003063 0.050858 -0.069855 0.648252 0.019918 0.001047 -0.000171 0.000171 -0.001047 -0.019918 -0.003109 0.003109 0.000174 0.000033 0.000010 -0.000003 -0.000000 -0.000001 -0.000001 -0.000001 -0.000002 0.000007 0.000025 0.000105 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000003 0.000004 0.000004 -0.000112 0.000004 -0.000004 0.000000 -0.000000 0.000000 0.000001 0.000000 -0.000000 0.000001 -0.000011 0.000062 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000004 0.000004 -0.000005 PT15541.400S 2020-01-27T22:24:34.000 -14.33995 -14.33993 -10.24380 -10.24345 -10.23573 -10.23532 -10.23451 -10.23414 -10.20493 -10.20491 -10.20055 -10.20013 -10.19509 -10.19508 -0.99816 -0.93003 -0.88779 -0.85662 -0.78766 -0.77265 -0.75792 -0.69256 -0.66127 -0.63239 -0.61640 -0.56815 -0.56521 -0.51822 -0.49268 -0.49047 -0.46391 -0.46001 -0.45850 -0.44939 -0.44591 -0.39479 -0.38897 -0.38279 -0.36865 -0.34774 -0.32800 -0.31905 -0.28819 -0.27346 -0.26624 -0.25184 -0.24664 -0.11114 -0.05007 -0.02876 -0.01321 -0.00941 0.00415 0.00662 0.01886 0.02404 0.02478 0.03349 0.04604 0.04919 0.05698 0.06163 0.06210 0.07213 0.07775 0.08842 0.08959 0.09132 0.09397 0.09838 0.10712 0.11049 0.11147 0.11254 0.12085 0.12202 0.12572 0.12652 0.13153 0.13349 0.13388 0.14448 0.14496 0.15866 0.16136 0.16549 0.16637 0.16654 0.17872 0.17879 0.18582 0.19651 0.19989 0.20800 0.21171 0.21559 0.21773 0.22378 0.22648 0.22910 0.23126 0.23932 0.24135 0.24698 0.24935 0.25641 0.26065 0.26315 0.26373 0.27324 0.27500 0.27779 0.28232 0.28887 0.29264 0.29888 0.29893 0.30371 0.31317 0.31318 0.31583 0.31839 0.32689 0.33125 0.33404 0.34260 0.35223 0.35412 0.36676 0.36765 0.37719 0.38558 0.39491 0.39880 0.39922 0.40733 0.42734 0.43191 0.43349 0.44300 0.44643 0.44925 0.46504 0.46539 0.47318 0.48310 0.48683 0.49645 0.49757 0.50383 0.50735 0.51525 0.52007 0.52214 0.52928 0.52946 0.53610 0.53762 0.54201 0.54495 0.55980 0.56334 0.57014 0.57280 0.57357 0.57634 0.58969 0.59028 0.59323 0.61176 0.61341 0.61600 0.61974 0.62426 0.62966 0.64208 0.64322 0.64688 0.65416 0.65960 0.67454 0.67820 0.68024 0.68168 0.69214 0.69221 0.69555 0.71693 0.71728 0.72050 0.72188 0.73219 0.73596 0.73716 0.73787 0.75111 0.75328 0.75740 0.77155 0.77167 0.77647 0.79245 0.79763 0.80932 0.81510 0.81849 0.82023 0.82079 0.83842 0.84324 0.85501 0.85554 0.86235 0.87315 0.89326 0.89869 0.91447 0.92753 0.93130 0.93835 0.94735 0.95624 0.96024 0.96088 0.96390 0.97321 0.97864 0.99494 0.99845 1.01503 1.02124 1.05667 1.05884 1.08509 1.09878 1.10081 1.10090 1.11698 1.12801 1.13889 1.16043 1.16790 1.16812 1.18356 1.21501 1.21699 1.23877 1.24365 1.26226 1.27238 1.27505 1.28119 1.29122 1.29398 1.30302 1.31619 1.32784 1.33489 1.34675 1.35434 1.35595 1.36237 1.36965 1.37735 1.38414 1.39341 1.39759 1.41930 1.43037 1.43311 1.44057 1.45114 1.45365 1.46050 1.46708 1.48502 1.50622 1.51442 1.51445 1.51642 1.52152 1.52155 1.53852 1.54925 1.55568 1.55763 1.57223 1.57515 1.57827 1.59831 1.60411 1.62318 1.62842 1.64539 1.66168 1.67178 1.69253 1.71583 1.72189 1.73180 1.73417 1.75320 1.77625 1.78933 1.79830 1.80012 1.80188 1.84608 1.88050 1.88279 1.89143 1.90236 1.92331 1.93956 1.94994 1.96453 1.97088 1.98751 1.98858 1.99468 2.00003 2.00649 2.00804 2.01371 2.03089 2.06959 2.06978 2.08249 2.10925 2.11142 2.14408 2.15341 2.16117 2.17170 2.19347 2.19640 2.21931 2.24590 2.26953 2.29565 2.31993 2.33906 2.34135 2.35317 2.37739 2.41554 2.41959 2.42275 2.43060 2.44109 2.44547 2.49203 2.54146 2.54229 2.54371 2.55813 2.57695 2.57903 2.58720 2.60872 2.61725 2.64824 2.66470 2.66760 2.67329 2.67641 2.68598 2.72568 2.73724 2.75003 2.75360 2.75786 2.76190 2.77108 2.80498 2.82205 2.82472 2.82499 2.83421 2.83531 2.83537 2.87318 2.88369 2.88532 2.88721 2.88836 2.90596 2.91569 2.92190 2.94820 2.94887 2.97027 2.98704 2.99102 2.99251 3.00373 3.02128 3.03068 3.03887 3.04393 3.04717 3.05774 3.07729 3.07867 3.08803 3.10225 3.10798 3.13850 3.14600 3.15008 3.16452 3.18870 3.19893 3.20529 3.21634 3.23357 3.24954 3.26448 3.26748 3.28792 3.29777 3.29886 3.30828 3.33065 3.34823 3.34824 3.34867 3.35793 3.36682 3.38510 3.39928 3.43973 3.45705 3.47420 3.48487 3.50357 3.53090 3.55252 3.56394 3.56925 3.57128 3.57506 3.62349 3.62453 3.64516 3.67585 3.69442 3.70089 3.70482 3.70898 3.73587 3.75724 3.76150 3.76499 3.78712 3.79369 3.80159 3.80267 3.81467 3.82485 3.83735 3.84674 3.86232 3.86736 3.88278 3.92749 3.96453 3.97764 3.99493 4.01759 4.03169 4.04935 4.09159 4.11020 4.12678 4.13434 4.14002 4.17506 4.21455 4.22004 4.23556 4.26707 4.27435 4.27887 4.29195 4.31019 4.34260 4.34273 4.35738 4.36902 4.38226 4.40761 4.43020 4.45425 4.46146 4.46420 4.46611 4.48106 4.53609 4.55653 4.56342 4.59398 4.60214 4.60755 4.63894 4.65366 4.67468 4.68355 4.72022 4.74244 4.74912 4.75325 4.75468 4.77331 4.81752 4.83445 4.86274 4.86972 4.91589 4.92435 4.93071 4.98178 4.98541 5.00603 5.00932 5.04285 5.04914 5.20493 5.24457 5.29348 5.38125 5.40994 5.44291 5.66620 5.67001 5.72838 5.73513 5.77156 5.79519 5.84370 5.89063 5.99851 6.30437 6.34233 6.34780 6.39577 6.55657 6.94205 6.97571 7.06847 7.06880 7.08023 7.13705 7.16248 7.18804 7.19482 7.20185 7.21554 7.23400 7.23792 7.25390 7.26430 7.26598 7.33778 7.35954 7.38060 7.43686 7.44781 7.46900 7.47553 7.48292 7.48601 7.49538 7.53516 7.55282 7.57979 7.58547 7.60033 7.61230 7.61442 7.62674 7.62818 7.64355 7.70134 7.80133 7.81251 7.83276 7.84105 7.87030 7.89033 7.94320 7.96171 8.00713 8.04720 8.06905 8.09024 8.14777 8.18811 8.25237 8.26261 8.30730 8.34015 8.36393 8.36877 8.37529 8.39059 8.40129 8.40884 8.41695 8.44012 8.45478 8.52386 8.56716 8.61795 8.65662 8.71670 8.72917 8.77156 9.28282 9.33394 9.44054 9.53658 9.65008 9.68165 9.69048 9.81242 10.34589 10.41145 10.44435 10.57770 10.64320 10.74195 11.11932 11.22437 11.26840 11.69965 24.51478 24.85906 25.02836 25.13399 25.27025 25.29304 25.44754 25.59564 25.81853 25.89413 26.00017 26.05925 36.19866 36.38077 -14.33993 -14.33991 -10.24252 -10.24218 -10.23450 -10.23413 -10.21880 -10.21844 -10.20443 -10.20442 -10.20061 -10.20019 -10.19509 -10.19508 -0.99749 -0.92954 -0.87876 -0.84650 -0.78244 -0.76281 -0.75242 -0.68167 -0.65478 -0.62848 -0.60990 -0.56058 -0.55897 -0.51228 -0.48614 -0.48117 -0.45826 -0.45738 -0.45175 -0.44705 -0.42750 -0.39075 -0.38709 -0.38131 -0.36910 -0.34057 -0.32704 -0.28679 -0.26881 -0.26724 -0.24483 -0.15641 -0.10795 -0.07488 -0.04336 -0.02683 -0.01312 -0.00940 0.00516 0.00681 0.01998 0.02525 0.03364 0.03530 0.04718 0.04910 0.06172 0.06248 0.06494 0.07232 0.08257 0.08869 0.09063 0.09183 0.09397 0.10088 0.10772 0.11123 0.11382 0.11705 0.12214 0.12249 0.12609 0.12685 0.13210 0.13404 0.13479 0.14493 0.14668 0.15982 0.16276 0.16589 0.16826 0.16837 0.17908 0.18161 0.18724 0.19675 0.20518 0.20995 0.21263 0.21594 0.21790 0.22488 0.22808 0.23105 0.23471 0.24156 0.24546 0.24916 0.24994 0.25706 0.26238 0.26367 0.26896 0.27373 0.27556 0.28036 0.28413 0.29057 0.29377 0.29948 0.30238 0.30508 0.31420 0.31852 0.32003 0.32061 0.33014 0.33273 0.33738 0.34495 0.35329 0.35685 0.36865 0.37181 0.38340 0.38800 0.39994 0.40112 0.40466 0.41770 0.42944 0.43582 0.43588 0.44928 0.45214 0.45383 0.46664 0.46943 0.47565 0.49272 0.49296 0.49922 0.50441 0.50568 0.51127 0.51537 0.52339 0.52777 0.53121 0.54025 0.54436 0.54516 0.54540 0.55928 0.56428 0.57190 0.57201 0.57478 0.57531 0.57666 0.59309 0.60033 0.60037 0.61294 0.61733 0.61909 0.61972 0.62694 0.63134 0.64250 0.64844 0.65053 0.66098 0.66232 0.67676 0.68003 0.68199 0.68732 0.69391 0.69446 0.69641 0.71757 0.71866 0.72283 0.72516 0.73683 0.73797 0.73905 0.73913 0.75330 0.75365 0.75894 0.77475 0.77949 0.78106 0.79336 0.79818 0.81021 0.81741 0.82035 0.82083 0.82241 0.83879 0.84462 0.85529 0.86050 0.86351 0.87354 0.89550 0.90311 0.91668 0.92906 0.93189 0.94302 0.94898 0.95958 0.96047 0.96171 0.96513 0.97486 0.98455 0.99489 1.00414 1.02107 1.02349 1.05873 1.06073 1.08724 1.10085 1.10287 1.11653 1.12429 1.12919 1.13914 1.16342 1.16916 1.17573 1.19156 1.21705 1.22172 1.24429 1.24900 1.26475 1.27764 1.28014 1.28122 1.29524 1.30042 1.30934 1.31852 1.32854 1.34053 1.35046 1.35637 1.35927 1.36754 1.37160 1.37881 1.38606 1.39610 1.39759 1.42468 1.43073 1.43582 1.45505 1.46132 1.47013 1.47173 1.47221 1.49169 1.50670 1.51799 1.51843 1.52215 1.52439 1.52967 1.54106 1.55088 1.55653 1.55760 1.57296 1.58196 1.59327 1.60719 1.61061 1.62497 1.63106 1.64905 1.67009 1.67372 1.69924 1.72332 1.72493 1.73601 1.73906 1.76323 1.77870 1.79399 1.80371 1.80393 1.83305 1.85304 1.88529 1.88689 1.89817 1.90629 1.92503 1.94192 1.95112 1.96625 1.97080 1.98956 1.99722 2.00039 2.00167 2.00732 2.01610 2.01706 2.03217 2.06973 2.07536 2.10598 2.11464 2.11512 2.15291 2.16157 2.16164 2.17215 2.20622 2.21092 2.23797 2.24747 2.27293 2.29966 2.32058 2.34259 2.34421 2.35871 2.38390 2.42031 2.42038 2.43121 2.43130 2.45357 2.45922 2.51142 2.54406 2.54543 2.55208 2.55876 2.58096 2.58753 2.59113 2.61563 2.65712 2.66019 2.66882 2.67104 2.67538 2.69143 2.71397 2.72773 2.74006 2.75249 2.75428 2.76150 2.76536 2.77517 2.80727 2.82344 2.82720 2.82810 2.83551 2.84213 2.84325 2.88299 2.88819 2.88913 2.89213 2.89998 2.90769 2.92307 2.93683 2.95454 2.95528 2.98085 2.98877 2.99407 3.00463 3.00527 3.02624 3.03351 3.04547 3.05223 3.05269 3.06460 3.07990 3.08709 3.10056 3.10414 3.10846 3.13858 3.15140 3.16233 3.17090 3.19017 3.20763 3.21431 3.22132 3.23807 3.25848 3.27044 3.27136 3.29505 3.29927 3.30327 3.31054 3.33715 3.35339 3.35523 3.35721 3.36682 3.36699 3.39990 3.40320 3.44296 3.46007 3.47806 3.48556 3.51020 3.53232 3.55827 3.56881 3.57340 3.57460 3.57529 3.62784 3.62796 3.64757 3.68022 3.70083 3.70334 3.71138 3.71155 3.74135 3.76684 3.76855 3.76933 3.79584 3.80201 3.80234 3.80380 3.81652 3.83294 3.85225 3.85326 3.86438 3.88229 3.89551 3.92853 3.96500 3.98737 3.99589 4.01767 4.03525 4.05275 4.09284 4.11462 4.12804 4.13547 4.14148 4.17590 4.22122 4.22459 4.25879 4.26987 4.27547 4.28285 4.29596 4.31116 4.34366 4.34372 4.36166 4.38218 4.38379 4.40768 4.43652 4.46148 4.46442 4.47041 4.47111 4.48140 4.53623 4.55657 4.56448 4.59500 4.60785 4.61165 4.64147 4.66016 4.67909 4.68531 4.72134 4.74534 4.75273 4.75470 4.75547 4.78113 4.82912 4.83934 4.86568 4.88394 4.91623 4.93122 4.93339 4.98198 4.99606 5.00703 5.01016 5.04482 5.05409 5.20582 5.24599 5.29445 5.38169 5.41764 5.44908 5.66774 5.67381 5.73520 5.73771 5.77527 5.79560 5.84512 5.89394 5.99934 6.32011 6.34306 6.34905 6.40678 6.55728 6.94398 7.03503 7.07728 7.08075 7.14122 7.16237 7.17989 7.19194 7.19565 7.20646 7.21554 7.23422 7.23858 7.26761 7.27919 7.28905 7.36023 7.36742 7.40206 7.43785 7.45379 7.46901 7.47616 7.48305 7.48683 7.49527 7.53735 7.55283 7.58141 7.59017 7.60687 7.61520 7.61544 7.62870 7.63370 7.64343 7.73593 7.81551 7.82053 7.83254 7.84597 7.87251 7.90313 7.94824 7.96360 8.01270 8.05151 8.07854 8.09824 8.15079 8.19619 8.26062 8.26446 8.31133 8.34111 8.36906 8.37535 8.39378 8.40063 8.40144 8.41698 8.41878 8.44562 8.45480 8.52393 8.57059 8.62742 8.66172 8.71677 8.72944 8.77469 9.29597 9.33489 9.44065 9.54560 9.65042 9.68168 9.70010 9.81245 10.34545 10.41101 10.44395 10.57727 10.64290 10.74165 11.11952 11.22485 11.26866 11.70012 24.52532 24.86235 25.03205 25.14893 25.27218 25.29315 25.44753 25.59560 25.82285 25.89411 26.00547 26.05924 36.19870 36.38082 3-A. -1.0E-4 1.0E-4 1.0 0.5266 0.8501 -1.0E-4 0.8501 -0.5266 1.0E-4 -0.5116 -0.4682 0.9798 -68.647 -62.833 131.48 -24.495 -22.421 46.916 -22.898 -20.959 43.857 1 C 13 -1.0E-4 0.0 1.0 -0.454 0.891 -1.0E-4 0.891 0.454 1.0E-4 -0.1333 -0.0197 0.153 -17.89 -2.641 20.531 -6.384 -0.942 7.326 -5.968 -0.881 6.849 2 C 13 -1.0E-4 -1.0E-4 1.0 0.5286 0.8489 1.0E-4 0.8489 -0.5286 1.0E-4 -0.0492 -0.0321 0.0813 -6.598 -4.306 10.904 -2.354 -1.537 3.891 -2.201 -1.436 3.637 3 C 13 1.0E-4 -0.0 1.0 0.2522 0.9677 -0.0 0.9677 -0.2522 -1.0E-4 -0.0139 7.0E-4 0.0132 -1.864 0.09 1.774 -0.665 0.032 0.633 -0.622 0.03 0.592 4 C 13 1.0E-4 0.0 1.0 -0.2456 0.9694 -0.0 0.9694 0.2456 -1.0E-4 -0.0023 -0.001 0.0032 -0.305 -0.129 0.434 -0.109 -0.046 0.155 -0.102 -0.043 0.145 5 C 13 1.0E-4 -0.0 1.0 -0.0325 0.9995 0.0 0.9995 0.0325 -1.0E-4 -0.0065 0.0021 0.0045 -0.875 0.277 0.599 -0.312 0.099 0.214 -0.292 0.092 0.2 6 C 13 1.0E-4 -1.0E-4 1.0 0.0325 0.9995 1.0E-4 0.9995 -0.0325 -1.0E-4 -0.0065 0.0021 0.0045 -0.875 0.277 0.599 -0.312 0.099 0.214 -0.292 0.092 0.2 7 C 13 2.0E-4 -1.0E-4 1.0 0.2456 0.9694 1.0E-4 0.9694 -0.2456 -2.0E-4 -0.0023 -0.001 0.0032 -0.305 -0.129 0.434 -0.109 -0.046 0.155 -0.102 -0.043 0.145 8 C 13 1.0E-4 0.0 1.0 -0.2522 0.9677 0.0 0.9677 0.2522 -1.0E-4 -0.0139 7.0E-4 0.0132 -1.864 0.09 1.774 -0.665 0.032 0.633 -0.622 0.03 0.592 9 C 13 -1.0E-4 1.0E-4 1.0 -0.5286 0.8489 -2.0E-4 0.8489 0.5286 1.0E-4 -0.0492 -0.0321 0.0813 -6.598 -4.306 10.904 -2.354 -1.537 3.891 -2.201 -1.436 3.637 10 C 13 -1.0E-4 0.0 1.0 0.454 0.891 0.0 0.891 -0.454 1.0E-4 -0.1333 -0.0197 0.153 -17.89 -2.641 20.531 -6.384 -0.942 7.326 -5.968 -0.881 6.849 11 C 13 -1.0E-4 -0.0 1.0 -0.5266 0.8501 -0.0 0.8501 0.5266 1.0E-4 -0.5116 -0.4682 0.9798 -68.647 -62.833 131.48 -24.495 -22.421 46.916 -22.898 -20.959 43.857 12 C 13 -1.0E-4 1.0E-4 1.0 0.8257 -0.5642 1.0E-4 0.5642 0.8257 0.0 -0.0173 -0.0128 0.03 -9.204 -6.805 16.009 -3.284 -2.428 5.712 -3.07 -2.27 5.34 13 H 1 -0.3348 0.9423 3.0E-4 1.0E-4 -3.0E-4 1.0 0.9423 0.3348 0.0 -0.0011 -0.001 0.0022 -0.607 -0.557 1.163 -0.216 -0.199 0.415 -0.202 -0.186 0.388 14 H 1 -0.0 -3.0E-4 1.0 0.1384 0.9904 3.0E-4 0.9904 -0.1384 -0.0 -5.0E-4 -4.0E-4 9.0E-4 -0.266 -0.2 0.465 -0.095 -0.071 0.166 -0.089 -0.067 0.155 15 H 1 -1.0E-4 4.0E-4 1.0 -0.1384 0.9904 -4.0E-4 0.9904 0.1384 0.0 -5.0E-4 -4.0E-4 9.0E-4 -0.266 -0.2 0.465 -0.095 -0.071 0.166 -0.089 -0.067 0.155 16 H 1 0.3348 0.9423 0.0 0.0 -0.0 1.0 0.9423 -0.3348 -0.0 -0.0011 -0.001 0.0022 -0.606 -0.557 1.163 -0.216 -0.199 0.415 -0.202 -0.186 0.388 17 H 1 -1.0E-4 1.0E-4 1.0 0.8257 0.5642 0.0 -0.5642 0.8257 -1.0E-4 -0.0173 -0.0128 0.03 -9.204 -6.805 16.009 -3.284 -2.428 5.712 -3.07 -2.27 5.34 18 H 1 -1.0E-4 -1.0E-4 1.0 0.1464 0.9892 1.0E-4 0.9892 -0.1464 1.0E-4 -0.0319 0.0052 0.0267 -1.229 0.2 1.028 -0.438 0.071 0.367 -0.41 0.067 0.343 19 N 14 2.0959 0.0000 -0.0003 2.0959 -72.7896 -77.8562 -83.1770 -0.0000 -0.0009 0.0000 5.1513 0.0847 -5.2360 -0.0000 -0.0009 0.0000 79.1974 0.0000 0.0022 5.3178 -0.0000 -0.0031 1.5987 0.0000 -0.0025 0.0019 -2822.4756 -698.1343 -95.2044 -0.0001 -0.0272 -0.0001 -0.0000 -0.0018 -0.0001 -546.1162 -539.4704 -148.5760 0.0013 -0.0024 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS26 ZGHIDA 2020-01-27T00:00:00.000 0 phenazine-H2+.b1.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-570.4000405 S2=2.012683 S2-1=0. S2A=2.000084 RMSD=8.858e-09 Dipole=-0.7108702,-0.4179004,-0.0012926 Quadrupole=2.8623822,1.0303981,-3.8927802,1.645737,0.0181291,-0.0079484 PG=C01 [X(C12H6N2)] 0 1.5811701017 1.6499761846 -0.003636695 0 0.9542409855 0.4532747089 -0.002250229 0 -0.4893076822 0.4207948902 -0.0067266509 0 -2.4624475348 -0.7356750335 -0.0098895718 0 -3.1862692405 -1.9655878082 -0.008981198 0 -4.5565318766 -1.9566193656 -0.0136234842 0 -5.2797167618 -0.7264219752 -0.019518587 0 -4.6211369658 0.4752415752 -0.0205922621 0 -3.1944615525 0.5095408682 -0.015656899 0 -1.2243589397 1.6711774395 -0.012531399 0 -0.4939170827 2.9167143859 -0.013737674 0 0.8566181771 2.8824994795 -0.0093567837 0 1.4844630297 -0.4953107171 0.0020487008 0 -2.6136362591 -2.8870728012 -0.0044957026 0 -5.1057454523 -2.8932948728 -0.0129120093 0 -6.3652542259 -0.7507588291 -0.0231451477 0 -5.1478000371 1.4237508481 -0.0249754649 0 -1.0648851451 3.8413467051 -0.0180937774 0 -1.1177059278 -0.7575445338 -0.0053664355 0 -2.5595646101 1.6951772513 -0.0168597298