Gaussian 16 GINC-DEPAZ03 ZGHIDA phenazine.q0.m3 EM64L-G16RevB.01 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 46 48 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C12H8N2)] C1[X(C12H8N2)] 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;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;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;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine.q0.m3.gjf-207841/Gau-496.inp" -scrdir="/temporal/zghida/phenazine.q0.m3.gjf-207841/" chk=phenazine.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.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 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.3646 1.4258 1.1 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 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 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 1 11 3 9 1 1 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 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.4489 120.9732 118.5779 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 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 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 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 767.9790714047 22 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01678 0.01681 0.01687 0.01688 0.01691 0.01695 0.01704 0.01967 0.01969 0.01970 0.01974 0.02121 0.02121 0.02142 0.02142 0.02226 0.02234 0.02339 0.02341 0.11703 0.15870 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.22608 0.22956 0.24457 0.24485 0.24889 0.25000 0.25000 0.32688 0.33629 0.33630 0.33632 0.33681 0.33682 0.33683 0.33688 0.34209 0.35598 0.38555 0.38590 0.38907 0.40178 0.41152 0.43149 0.44228 0.44756 0.45039 0.45768 0.49809 0.49820 0.51363 0.54519 -9.60266155e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.67356 2.61305 2.05111 2.64695 2.05101 2.72474 2.58806 2.64695 2.72474 2.58806 2.67357 2.05101 2.61305 2.05111 2.67356 2.05111 2.64695 2.05101 2.58806 2.64695 2.58806 2.67357 2.05101 2.05111 2.09339 2.08647 2.10333 2.11487 2.11389 2.05442 2.07493 2.07495 2.13331 2.07493 2.07495 2.13331 2.11487 2.05443 2.11389 2.09339 2.08647 2.10333 2.09339 2.10333 2.08646 2.11487 2.11389 2.05442 2.07493 2.13331 2.07495 2.07493 2.13331 2.07495 2.11487 2.05443 2.11389 2.09339 2.10333 2.08646 2.01657 2.01657 0.00000 3.14159 3.14158 -0.00002 0.00000 -3.14159 -3.14157 0.00003 -0.00000 -3.14157 -3.14159 0.00003 -0.00001 3.14157 3.14156 -0.00005 -3.14156 0.00005 0.00003 -3.14157 -3.14156 0.00003 -0.00004 3.14157 3.14155 -0.00003 3.14157 -0.00002 0.00000 3.14158 -3.14159 -0.00001 -0.00002 3.14158 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00002 -3.14159 -3.14158 0.00000 0.00004 -3.14154 0.00001 -3.14158 -3.14156 0.00003 -0.00000 3.14157 -0.00001 3.14158 3.14158 -0.00001 -0.00013 0.00009 0.00001 0.00001 0.00001 0.00007 -0.00020 0.00001 0.00007 -0.00020 -0.00013 0.00001 0.00009 0.00001 -0.00013 0.00001 0.00001 0.00001 -0.00020 0.00001 -0.00020 -0.00013 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00006 -0.00005 0.00002 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00006 -0.00005 0.00002 -0.00002 -0.00000 0.00007 0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00012 0.00003 0.00007 -0.00002 0.00009 -0.00007 0.00008 0.00009 -0.00007 -0.00009 -0.00002 -0.00012 0.00003 -0.00009 0.00003 0.00008 -0.00002 -0.00007 0.00008 -0.00007 -0.00009 -0.00002 0.00003 0.00001 -0.00013 0.00013 0.00007 -0.00037 0.00030 -0.00007 0.00036 -0.00028 -0.00007 0.00036 -0.00028 0.00007 0.00030 -0.00037 0.00001 -0.00013 0.00013 0.00001 0.00013 -0.00013 0.00007 -0.00037 0.00030 -0.00007 -0.00028 0.00036 -0.00007 -0.00028 0.00036 0.00007 0.00030 -0.00037 0.00001 0.00013 -0.00013 0.00056 0.00056 -0.00002 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00015 0.00028 0.00001 -0.00004 0.00006 0.00020 -0.00043 -0.00005 0.00020 -0.00044 -0.00016 0.00006 0.00028 0.00001 -0.00016 0.00001 -0.00005 0.00006 -0.00043 -0.00004 -0.00043 -0.00015 0.00006 0.00001 0.00006 0.00008 -0.00013 -0.00011 -0.00010 0.00021 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00005 -0.00011 0.00021 -0.00010 0.00006 0.00007 -0.00013 0.00006 -0.00013 0.00008 -0.00011 -0.00010 0.00021 0.00005 0.00005 -0.00010 0.00005 0.00005 -0.00010 -0.00011 0.00021 -0.00010 0.00006 -0.00013 0.00008 -0.00010 -0.00010 0.00002 -0.00000 0.00002 -0.00000 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00005 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00004 0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00000 0.00003 0.00003 0.00005 -0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00000 -0.00001 -0.00003 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00003 0.00001 0.00002 -0.00000 -0.00025 0.00016 0.00004 0.00003 0.00004 0.00029 -0.00051 0.00003 0.00029 -0.00051 -0.00025 0.00004 0.00016 0.00004 -0.00025 0.00004 0.00003 0.00004 -0.00051 0.00003 -0.00051 -0.00025 0.00004 0.00004 0.00006 -0.00006 -0.00001 -0.00004 -0.00047 0.00051 -0.00002 0.00026 -0.00023 -0.00002 0.00026 -0.00023 -0.00004 0.00050 -0.00046 0.00006 -0.00006 -0.00000 0.00006 -0.00001 -0.00006 -0.00004 -0.00047 0.00051 -0.00002 -0.00023 0.00026 -0.00002 -0.00023 0.00026 -0.00004 0.00050 -0.00046 0.00006 -0.00001 -0.00006 0.00046 0.00046 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00005 -0.00002 -0.00005 -0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 2.67332 2.61321 2.05115 2.64698 2.05105 2.72503 2.58755 2.64698 2.72503 2.58755 2.67332 2.05105 2.61321 2.05115 2.67332 2.05115 2.64698 2.05105 2.58755 2.64698 2.58755 2.67332 2.05105 2.05115 2.09345 2.08641 2.10333 2.11483 2.11343 2.05493 2.07490 2.07520 2.13308 2.07491 2.07520 2.13308 2.11483 2.05493 2.11343 2.09345 2.08641 2.10333 2.09345 2.10333 2.08641 2.11483 2.11343 2.05493 2.07490 2.13308 2.07520 2.07491 2.13308 2.07520 2.11483 2.05493 2.11343 2.09345 2.10333 2.08641 2.01703 2.01703 0.00001 -3.14159 -3.14159 -0.00000 -0.00001 3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14158 3.14159 -0.00001 -3.14158 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14158 -3.14159 0.00001 -0.00000 -3.14159 3.14159 -0.00000 0.00001 -3.14159 0.00001 -3.14158 -3.14159 0.00001 -0.00001 3.14159 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000051 0.000973 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.795858e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.4148 1.3828 1.0854 1.4007 1.0853 1.4419 1.3695 1.4007 1.4419 1.3695 1.4148 1.0853 1.3828 1.0854 1.4148 1.0854 1.4007 1.0853 1.3695 1.4007 1.3695 1.4148 1.0853 1.0854 -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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 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 1 11 3 9 1 1 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 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 119.9423 119.5457 120.512 121.173 121.1171 117.7098 118.8847 118.8858 122.2295 118.8848 118.8858 122.2294 121.173 117.7099 121.1171 119.9422 119.5458 120.512 119.9423 120.5122 119.5455 121.173 121.1172 117.7098 118.8846 122.2295 118.8858 118.8847 122.2295 118.8858 121.173 117.71 121.117 119.9423 120.5121 119.5456 115.541 115.541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 0.0003 -180.0002 -180.0009 -0.0014 0.0002 180.0002 180.0014 0.0015 -0.0002 180.0012 -179.9997 0.0016 -0.0004 179.9988 179.9982 -0.0026 -179.9983 0.0031 0.0016 -179.9987 -179.9979 0.0018 -0.002 179.9987 179.9975 -0.0018 -180.0015 -0.001 0.0 179.9992 180.0003 -0.0005 -0.0011 -180.0007 179.9997 0.0001 0.0006 -179.9994 -179.9998 0.0002 0.001 -179.9997 180.001 0.0003 0.0023 -179.9969 0.0008 -179.9994 -179.9983 0.0015 -0.0002 179.9989 -0.0007 179.9992 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/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;2.7746,1.7435,.0072;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;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 2.432177 1.364663 0.000000 1.100009 2.148801 3.438446 5.856898 7.091047 8.282251 8.492819 7.565830 6.151660 3.919540 3.402626 2.177897 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 2.500135 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 7.187887 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 9.231373 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 9.558332 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 8.004745 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 4.320388 5.009535 7.021068 8.004713 7.187653 4.919041 0.000000 2.177927 3.402686 3.919746 6.151829 7.566021 8.492939 8.282240 7.090980 5.856887 3.438455 2.148865 1.100014 2.478182 4.320364 8.005078 9.558336 9.231601 7.187651 2.500310 0.000000 3.714613 2.473359 1.399130 1.399097 2.473328 3.714530 4.219003 3.741910 2.442978 2.443031 3.741978 4.219151 4.618725 2.694930 2.695002 4.618517 5.318679 4.617881 4.617901 5.318853 0.000000 4.218957 3.741848 2.442982 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 1.399139 2.473263 3.714540 5.318656 4.617852 4.618002 5.318737 4.618786 2.694862 2.694745 4.618690 2.807175 0.000000 C12H8N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6498,.7129,.0035;-2.4733,1.4044,.0016;-1.2175,.7144,-.0005;1.2176,.7144,-.0022;2.4734,1.4044,-.0029;3.6498,.7128,.0019;3.6497,-.713,.0043;2.4732,-1.4044,.0017;1.2175,-.7144,-.0019;-1.2176,-.7143,-.0021;-2.4733,-1.4044,-.0014;-3.6498,-.7129,.0012;-4.6157,1.2391,.0059;-2.4596,2.5048,.0037;2.4599,2.5047,-.0044;4.6157,1.2392,.0038;4.6158,-1.239,.0066;2.4595,-2.5048,.0016;-2.4595,-2.5048,-.0031;-4.6158,-1.2391,.0028;.0001,1.4036,-.0022;0,-1.4036,-.0029; 2.1952226 0.4534727 0.3758361 -14.33854 -14.33854 -10.23022 -10.23022 -10.22979 -10.22979 -10.20941 -10.20941 -10.20938 -10.20938 -10.20839 -10.20838 -10.20798 -10.20798 -0.95119 -0.87972 -0.86689 -0.84051 -0.76730 -0.75526 -0.74637 -0.68306 -0.63573 -0.60399 -0.60395 -0.56418 -0.54101 -0.49383 -0.48648 -0.48043 -0.46023 -0.43957 -0.43554 -0.43438 -0.43046 -0.39695 -0.38163 -0.37389 -0.36290 -0.35650 -0.34579 -0.33665 -0.28424 -0.27771 -0.25988 -0.24535 -0.23899 -0.15220 -0.02359 -0.01735 0.00325 0.03149 0.08469 0.09008 0.13547 0.13798 0.14041 0.16226 0.17116 0.17275 0.17304 0.18951 0.19285 0.23148 0.23950 0.27681 0.29017 0.29430 0.31293 0.31504 0.33411 0.35370 0.40407 0.43753 0.44100 0.47975 0.48869 0.50059 0.51115 0.52789 0.53254 0.54508 0.55804 0.56828 0.57038 0.57556 0.58139 0.58193 0.58365 0.58516 0.58751 0.60341 0.61484 0.61533 0.63002 0.63040 0.63050 0.65222 0.65581 0.67142 0.72169 0.74560 0.78419 0.80095 0.80326 0.80525 0.80710 0.81459 0.81503 0.81998 0.84617 0.85398 0.86281 0.87670 0.87967 0.89979 0.90329 0.94330 0.95959 0.97133 0.98279 1.02328 1.03250 1.04480 1.07808 1.10246 1.11842 1.14050 1.16605 1.17529 1.21956 1.22293 1.23216 1.24888 1.25087 1.32136 1.33581 1.33663 1.34629 1.38977 1.39353 1.39673 1.39766 1.39935 1.40585 1.40865 1.46491 1.47835 1.49307 1.56198 1.69456 1.71315 1.72684 1.74363 1.75693 1.78348 1.80479 1.80985 1.81624 1.84808 1.85964 1.86174 1.86284 1.87987 1.88791 1.89172 1.90359 1.91977 1.92482 1.93916 1.95593 1.98319 1.98693 2.00171 2.00692 2.06692 2.10965 2.12377 2.15287 2.16733 2.21648 2.22270 2.22914 2.27040 2.29299 2.30189 2.32295 2.32366 2.35287 2.35861 2.36441 2.37276 2.37728 2.39246 2.42960 2.44053 2.44637 2.45118 2.48419 2.48624 2.52060 2.54835 2.56237 2.56242 2.56593 2.56669 2.61734 2.61791 2.63365 2.64575 2.69597 2.69614 2.70172 2.70840 2.74655 2.75515 2.78073 2.81792 2.87061 2.92733 3.03262 3.04533 3.08007 3.13645 3.18666 3.19662 3.19669 3.19769 3.25969 3.27377 3.35740 3.43289 3.44681 3.44712 3.79664 3.82715 3.99302 4.09466 4.10740 4.14899 4.14952 4.15856 4.19272 4.40547 4.44422 4.45126 4.45271 4.63139 4.77893 4.86360 -14.32760 -14.32759 -10.23098 -10.23097 -10.23055 -10.23054 -10.20729 -10.20729 -10.20698 -10.20698 -10.20642 -10.20642 -10.20629 -10.20629 -0.93711 -0.86148 -0.85761 -0.83143 -0.75997 -0.75230 -0.73587 -0.67416 -0.63218 -0.59903 -0.59809 -0.55864 -0.53789 -0.49006 -0.48154 -0.47791 -0.45846 -0.43725 -0.43195 -0.43188 -0.40770 -0.39443 -0.37100 -0.36631 -0.35933 -0.35514 -0.30745 -0.29996 -0.27093 -0.25156 -0.25129 -0.22862 -0.16795 -0.06775 -0.01650 0.00417 0.03614 0.05890 0.08655 0.09151 0.13681 0.14182 0.15131 0.16475 0.17380 0.17509 0.17568 0.20241 0.20953 0.23653 0.24088 0.27911 0.29449 0.29957 0.31342 0.31827 0.33680 0.35540 0.40609 0.44321 0.44476 0.48148 0.49091 0.50690 0.51963 0.53320 0.53460 0.54695 0.56314 0.57427 0.57555 0.58569 0.58666 0.58720 0.58927 0.58992 0.59490 0.60640 0.61866 0.62301 0.63171 0.63517 0.64176 0.66277 0.66334 0.67821 0.72567 0.75705 0.78666 0.80221 0.80701 0.80873 0.81695 0.81783 0.82255 0.84259 0.85199 0.85665 0.86888 0.87867 0.88351 0.90101 0.90586 0.96343 0.97072 0.97531 0.98559 1.02550 1.03352 1.04663 1.08271 1.10747 1.12328 1.14448 1.16863 1.17827 1.22800 1.23067 1.23565 1.25180 1.26066 1.33058 1.33592 1.34509 1.35893 1.39773 1.40236 1.40286 1.40342 1.40660 1.41189 1.42377 1.46863 1.48158 1.50273 1.57376 1.69987 1.71482 1.73416 1.74686 1.75899 1.79030 1.81906 1.81986 1.82272 1.85351 1.86595 1.87191 1.88174 1.89164 1.89240 1.89519 1.90852 1.93010 1.93142 1.94620 1.95841 1.98875 1.99262 2.00596 2.01166 2.07189 2.10877 2.13832 2.15960 2.17994 2.22651 2.23057 2.23205 2.28286 2.30989 2.31047 2.32552 2.33151 2.35662 2.35950 2.36900 2.37942 2.38391 2.39697 2.43245 2.44478 2.44953 2.45667 2.48534 2.49196 2.52904 2.55009 2.56690 2.56866 2.57351 2.57373 2.61928 2.62445 2.63580 2.65463 2.70176 2.70663 2.70806 2.70946 2.75520 2.75607 2.78545 2.82782 2.87406 2.92940 3.03507 3.04718 3.08373 3.14084 3.19012 3.19713 3.19821 3.19919 3.26050 3.27484 3.35893 3.43466 3.44872 3.44894 3.79892 3.82904 4.01297 4.09734 4.11160 4.15186 4.15528 4.16417 4.19548 4.41095 4.44906 4.45453 4.45586 4.64795 4.78235 4.86678 3-A. -0.0000 0.0000 0.0083 0.0083 -56.7984 -77.5262 -82.6277 0.0014 -0.0021 0.0016 15.5190 -5.2087 -10.3103 0.0014 -0.0021 0.0016 -0.0016 -0.0007 -0.0141 0.0017 0.0045 0.1520 0.0001 0.0002 0.0321 -0.0497 -2649.4770 -687.2229 -82.9092 0.0315 0.0365 0.0101 0.0176 -0.0037 0.0048 -545.7348 -577.6387 -140.2458 0.0299 -0.0306 0.0004 0 0 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;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6308,1.7064,-.002;.9319,.4764,-.0011;-.4683,.4381,-.0059;-2.4658,-.7361,-.0098;-3.1802,-1.941,-.0091;-4.5949,-1.9535,-.0141;-5.2957,-.7615,-.0199;-4.5967,.4686,-.0207;-3.1965,.5069,-.0158;-1.199,1.6811,-.0119;-.4846,2.8859,-.0126;.9301,2.8985,-.0076;2.7162,1.7053,.0019;1.4626,-.4703,.0033;-2.6111,-2.8651,-.0045;-5.1217,-2.9025,-.0134;-6.381,-.7603,-.0238;-5.1274,1.4153,-.0252;-1.0537,3.8101,-.0171;1.4569,3.8474,-.0084;-1.0969,-.7787,-.0048;-2.5679,1.7236,-.0168; 0.000000 1.414789 0.000000 2.452583 1.400706 0.000000 4.769538 3.607510 2.317042 0.000000 6.037335 4.769939 3.607508 1.400705 0.000000 7.221851 6.037336 4.769538 2.452583 1.414790 0.000000 7.353039 6.349361 4.974160 2.830006 2.422104 1.382768 0.000000 6.349361 5.528549 4.128472 2.447883 2.795088 2.422104 1.414790 0.000000 4.974159 4.128472 2.729042 1.441870 2.447883 2.830007 2.452583 1.400706 0.000000 2.830006 2.447883 1.441870 2.729043 4.128471 4.974160 4.769539 3.607510 2.317042 0.000000 2.422104 2.795088 2.447882 4.128471 5.528546 6.349360 6.037335 4.769939 3.607508 1.400704 0.000000 1.382768 2.422103 2.830005 4.974159 6.349359 7.353039 7.221851 6.037336 4.769537 2.452582 1.414790 0.000000 1.085400 2.166610 3.427413 5.728334 6.932726 8.175542 8.383052 7.416758 6.032971 3.915367 3.411713 2.148062 0.000000 2.183279 1.085348 2.133958 3.937360 4.870113 6.236432 6.764538 6.131602 4.760479 3.422445 3.880271 3.410660 2.510960 0.000000 6.236431 4.870113 3.937359 2.133957 1.085348 2.183280 3.410660 3.880272 3.422446 4.760478 6.131600 6.764537 7.019171 4.725432 0.000000 8.175543 6.932728 5.728334 3.427413 2.166612 1.085400 2.148061 3.411712 3.915368 6.032972 7.416757 8.383052 9.092046 7.019172 2.510962 0.000000 8.383052 7.416757 6.032971 3.915367 3.411714 2.148064 1.085400 2.166608 3.427412 5.728333 6.932725 8.175541 9.425504 7.849028 4.317801 2.484927 0.000000 6.764539 6.131602 4.760479 3.422445 3.880272 3.410661 2.183280 1.085348 2.133958 3.937360 4.870113 6.236432 7.849028 6.854502 4.965327 4.317799 2.510959 0.000000 3.410660 3.880271 3.422445 4.760479 6.131601 6.764539 6.236433 4.870116 3.937360 2.133957 1.085348 2.183278 4.317798 4.965327 6.854502 7.849029 7.019172 4.725435 0.000000 2.148062 3.411712 3.915366 6.032971 7.416755 8.383051 8.175541 6.932726 5.728332 3.427411 2.166610 1.085400 2.484926 4.317799 7.849026 9.425504 9.092043 7.019171 2.510958 0.000000 3.690025 2.385575 1.369540 1.369543 2.385576 3.690028 4.198810 3.715395 2.461889 2.461888 3.715392 4.198807 4.550817 2.577999 2.578000 4.550820 5.284207 4.588978 4.588977 5.284203 0.000000 4.198810 3.715395 2.461889 2.461888 3.715393 4.198809 3.690027 2.385576 1.369541 1.369542 2.385576 3.690027 5.284206 4.588978 4.588977 5.284205 4.550816 2.577999 2.578001 4.550817 2.902655 0.000000 C12H8N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6109,.6914,0;-2.385,1.3975,0;-1.1585,.7209,0;1.1585,.7209,0;2.385,1.3975,0;3.6109,.6914,0;3.6109,-.6914,-.0001;2.385,-1.3975,0;1.1585,-.7209,0;-1.1585,-.7209,0;-2.385,-1.3975,0;-3.6109,-.6914,0;-4.546,1.2425,-.0001;-2.3627,2.4827,-.0001;2.3627,2.4827,.0001;4.546,1.2425,0;4.546,-1.2425,-.0001;2.3627,-2.4827,-.0001;-2.3627,-2.4827,.0001;-4.546,-1.2425,0;0,1.4513,0;0,-1.4513,0; 2.1811405 0.4727011 0.3885038 2.0203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H 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 1 1 14 14 0.00505 0.01732 -0.01662 -0.01662 0.01732 0.00506 0.00506 0.01732 -0.01662 -0.01662 0.01732 0.00506 -0.00190 -0.00323 -0.00323 -0.00190 -0.00190 -0.00323 -0.00323 -0.00190 0.08468 0.08468 2.84089 9.73633 -9.34421 -9.34086 9.73464 2.84326 2.84267 9.73422 -9.34215 -9.34219 9.73678 2.84225 -4.24592 -7.21144 -7.21045 -4.24703 -4.24704 -7.21048 -7.21189 -4.24660 13.68019 13.68022 1.01370 3.47417 -3.33425 -3.33305 3.47356 1.01455 1.01434 3.47341 -3.33351 -3.33352 3.47433 1.01419 -1.51505 -2.57322 -2.57287 -1.51544 -1.51545 -2.57288 -2.57338 -1.51529 4.88143 4.88144 0.94762 3.24769 -3.11689 -3.11578 3.24712 0.94841 0.94821 3.24699 -3.11621 -3.11622 3.24784 0.94807 -1.41629 -2.40548 -2.40515 -1.41666 -1.41666 -2.40516 -2.40563 -1.41651 4.56322 4.56323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.057920 -0.102290 0.030819 0.030792 -0.102274 -0.057935 -0.057935 -0.102271 0.030797 0.030808 -0.102293 -0.057926 0.010008 -0.009095 -0.009095 0.010008 0.010012 -0.009093 -0.009094 0.010010 -0.590531 -0.590545 -0.061294 -0.109812 0.006043 0.006020 -0.109799 -0.061309 -0.061313 -0.109800 0.006025 0.006037 -0.109818 -0.061303 -0.005421 0.015599 0.015598 -0.005420 -0.005425 0.015598 0.015599 -0.005423 -0.591968 -0.591979 0.119214 0.212102 -0.036862 -0.036813 0.212073 0.119243 0.119248 0.212072 -0.036822 -0.036845 0.212111 0.119229 -0.004587 -0.006504 -0.006504 -0.004587 -0.004587 -0.006505 -0.006505 -0.004587 1.182500 1.182524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002353 0.001268 0.010087 -0.010089 -0.001271 -0.002355 0.002354 0.001268 0.010091 -0.010084 -0.001270 -0.002354 -0.008848 -0.001904 0.001907 0.008852 -0.008848 -0.001903 0.001901 0.008848 0.000003 -0.000001 0.000391 0.000635 -0.000142 0.000113 -0.000691 -0.000618 -0.000419 -0.001128 0.000088 -0.000086 0.000530 0.000367 -0.000038 0.000005 -0.000025 0.000023 0.000040 -0.000024 0.000016 -0.000018 0.002075 -0.000349 -0.000267 -0.000384 0.000019 0.000128 0.000726 0.000431 0.000200 0.000077 0.000031 -0.000119 -0.000422 -0.000256 0.000015 0.000029 -0.000044 0.000033 -0.000021 0.000019 0.000042 -0.000023 0.001794 -0.002583 -0.4569 0.8895 0.0023 0.8895 0.4569 -0.0013 0.0022 -0.0014 1.0 -0.0625 -0.0567 0.1192 -8.387 -7.61 15.997 -2.993 -2.715 5.708 -2.798 -2.538 5.336 1 C 13 -0.162 0.9868 0.0015 0.9868 0.162 -0.0018 0.002 -0.0012 1.0 -0.11 -0.1021 0.2121 -14.764 -13.699 28.462 -5.268 -4.888 10.156 -4.925 -4.569 9.494 2 C 13 0.0022 -0.001 1.0 -0.3351 0.9422 0.0017 0.9422 0.3351 -0.0018 -0.0369 0.0025 0.0344 -4.947 0.33 4.617 -1.765 0.118 1.647 -1.65 0.11 1.54 3 C 13 -0.0022 -0.0035 1.0 0.3351 0.9422 0.004 0.9422 -0.3352 9.0E-4 -0.0368 0.0024 0.0344 -4.94 0.326 4.614 -1.763 0.116 1.646 -1.648 0.109 1.539 4 C 13 0.162 0.9868 -0.0019 0.9868 -0.1619 0.0025 -0.0022 0.0023 1.0 -0.11 -0.1021 0.2121 -14.762 -13.696 28.459 -5.267 -4.887 10.155 -4.924 -4.569 9.493 5 C 13 0.4569 0.8895 -6.0E-4 0.8895 -0.4569 0.0042 -0.0035 0.0024 1.0 -0.0625 -0.0567 0.1192 -8.389 -7.612 16.002 -2.994 -2.716 5.71 -2.798 -2.539 5.338 6 C 13 -0.4567 0.8896 -0.002 0.8896 0.4567 0.0016 -0.0024 0.0011 1.0 -0.0625 -0.0567 0.1192 -8.39 -7.612 16.002 -2.994 -2.716 5.71 -2.799 -2.539 5.338 7 C 13 -0.1619 0.9868 -8.0E-4 0.9868 0.1619 0.0035 -0.0036 2.0E-4 1.0 -0.11 -0.1021 0.2121 -14.762 -13.696 28.459 -5.267 -4.887 10.155 -4.924 -4.569 9.493 8 C 13 -0.0012 -4.0E-4 1.0 -0.3352 0.9422 -0.0 0.9421 0.3352 0.0013 -0.0368 0.0024 0.0344 -4.941 0.327 4.614 -1.763 0.117 1.647 -1.648 0.109 1.539 9 C 13 0.0017 0.0032 1.0 0.3351 0.9422 -0.0036 0.9422 -0.3351 -6.0E-4 -0.0368 0.0025 0.0344 -4.944 0.329 4.615 -1.764 0.117 1.647 -1.649 0.11 1.54 10 C 13 0.1619 0.9868 0.001 0.9868 -0.1619 -0.0019 0.0017 -0.0013 1.0 -0.11 -0.1021 0.2121 -14.765 -13.699 28.463 -5.268 -4.888 10.156 -4.925 -4.569 9.494 11 C 13 0.4567 0.8896 3.0E-4 0.8896 -0.4567 -0.0025 0.0021 -0.0014 1.0 -0.0625 -0.0567 0.1192 -8.388 -7.611 16.0 -2.993 -2.716 5.709 -2.798 -2.539 5.337 12 C 13 0.414 0.9103 4.0E-4 0.0018 -0.0013 1.0 0.9103 -0.414 -0.0022 -0.0094 -0.0046 0.014 -5.04 -2.448 7.487 -1.798 -0.873 2.672 -1.681 -0.816 2.497 13 H 1 0.9971 0.0764 -0.0027 0.0028 -0.0011 1.0 -0.0764 0.9971 0.0013 -0.0092 -0.0065 0.0157 -4.93 -3.47 8.401 -1.759 -1.238 2.998 -1.645 -1.158 2.802 14 H 1 0.997 -0.0765 0.008 -0.0078 0.0026 1.0 0.0765 0.9971 -0.002 -0.0092 -0.0065 0.0157 -4.931 -3.47 8.401 -1.759 -1.238 2.998 -1.645 -1.158 2.802 15 H 1 -0.4141 0.9102 -0.0042 -0.0034 0.0031 1.0 0.9102 0.4141 0.0018 -0.0094 -0.0046 0.014 -5.041 -2.448 7.488 -1.799 -0.873 2.672 -1.681 -0.816 2.498 16 H 1 0.4139 0.9103 6.0E-4 -0.0024 5.0E-4 1.0 0.9103 -0.4139 0.0024 -0.0094 -0.0046 0.014 -5.041 -2.447 7.489 -1.799 -0.873 2.672 -1.682 -0.816 2.498 17 H 1 0.997 0.0764 0.008 -0.0079 -0.0016 1.0 -0.0764 0.9971 9.0E-4 -0.0092 -0.0065 0.0157 -4.93 -3.47 8.4 -1.759 -1.238 2.997 -1.644 -1.158 2.802 18 H 1 0.9971 -0.0763 -0.0047 0.0045 -0.0023 1.0 0.0763 0.9971 0.0019 -0.0092 -0.0065 0.0157 -4.93 -3.471 8.4 -1.759 -1.238 2.997 -1.644 -1.158 2.802 19 H 1 -0.414 0.9103 0.0028 0.0024 -0.0019 1.0 0.9103 0.414 -0.0014 -0.0094 -0.0046 0.014 -5.04 -2.447 7.488 -1.799 -0.873 2.672 -1.681 -0.816 2.498 20 H 1 -9.0E-4 1.0 -0.001 1.0 9.0E-4 -0.0012 0.0012 0.001 1.0 -0.592 -0.5905 1.1825 -22.831 -22.776 45.607 -8.147 -8.127 16.274 -7.616 -7.597 15.213 21 N 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 0.013570906 0.049692324 -0.000171301 -0.031210211 -0.043415198 0.000111045 -0.009505671 -0.005615531 -0.000152962 0.009533603 0.005585791 -0.000119549 0.053111573 0.006204662 0.000322225 -0.049991328 0.012336663 -0.000113928 -0.013562591 -0.049775505 0.000031370 0.031235588 0.043397813 -0.000231200 0.009490993 0.005595428 0.000236215 -0.009586359 -0.005577344 0.000075952 -0.053080634 -0.006168521 -0.000322198 0.049989942 -0.012320252 0.000419680 -0.009542570 -0.001675372 -0.000041065 -0.005881606 0.007471591 -0.000113462 -0.003650081 0.008771408 -0.000046684 0.006069782 0.007535500 -0.000054277 0.009531502 0.001707693 0.000056492 0.005877799 -0.007459636 0.000090225 0.003673536 -0.008776244 0.000072112 -0.006107498 -0.007527111 -0.000053969 0.005788393 -0.009804458 0.000074817 -0.005755070 0.009816298 -0.000069537 0.053111573 0.018883543 2.0221 2.0237 2.0241 9 -571.549000530 2.0242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H 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 1 1 14 14 0.00363 0.02471 -0.01851 -0.01851 0.02471 0.00363 0.00363 0.02471 -0.01851 -0.01851 0.02471 0.00363 -0.00185 -0.00415 -0.00415 -0.00185 -0.00185 -0.00415 -0.00415 -0.00185 0.07114 0.07114 2.03986 13.89028 -10.40710 -10.40686 13.88991 2.04038 2.03985 13.89029 -10.40711 -10.40685 13.88990 2.04039 -4.14378 -9.28044 -9.28027 -4.14403 -4.14377 -9.28044 -9.28027 -4.14403 11.49351 11.49350 0.72787 4.95640 -3.71351 -3.71343 4.95626 0.72806 0.72787 4.95640 -3.71352 -3.71342 4.95626 0.72806 -1.47860 -3.31149 -3.31143 -1.47869 -1.47860 -3.31149 -3.31143 -1.47869 4.10117 4.10117 0.68042 4.63330 -3.47144 -3.47135 4.63317 0.68060 0.68042 4.63330 -3.47144 -3.47135 4.63317 0.68060 -1.38222 -3.09562 -3.09556 -1.38230 -1.38221 -3.09562 -3.09557 -1.38230 3.83382 3.83382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.056810 -0.136778 0.043655 0.043653 -0.136776 -0.056813 -0.056810 -0.136778 0.043655 0.043653 -0.136776 -0.056813 0.010083 -0.013697 -0.013697 0.010083 0.010083 -0.013697 -0.013697 0.010083 -0.521240 -0.521240 -0.058358 -0.142114 0.021146 0.021144 -0.142112 -0.058362 -0.058358 -0.142114 0.021146 0.021144 -0.142112 -0.058362 -0.005268 0.019943 0.019943 -0.005269 -0.005268 0.019943 0.019943 -0.005269 -0.529225 -0.529225 0.115168 0.278892 -0.064801 -0.064798 0.278888 0.115175 0.115168 0.278893 -0.064801 -0.064798 0.278888 0.115175 -0.004814 -0.006246 -0.006246 -0.004814 -0.004814 -0.006246 -0.006246 -0.004814 1.050465 1.050465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002312 0.001800 0.010810 -0.010810 -0.001801 -0.002312 0.002312 0.001800 0.010810 -0.010810 -0.001801 -0.002312 -0.008970 -0.000955 0.000955 0.008970 -0.008970 -0.000955 0.000955 0.008970 -0.000000 -0.000000 -0.000002 -0.000010 0.000003 -0.000001 0.000011 0.000004 0.000006 0.000019 -0.000003 0.000002 -0.000012 -0.000005 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000036 0.000016 0.000002 0.000010 -0.000000 -0.000002 -0.000011 -0.000006 -0.000006 -0.000010 0.000001 0.000001 0.000014 0.000004 -0.000000 -0.000001 0.000001 -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000030 0.000035 PT4152.399S 2020-02-17T10:58:09.000 -14.33554 -14.33554 -10.22470 -10.22469 -10.22431 -10.22430 -10.20696 -10.20696 -10.20690 -10.20690 -10.20638 -10.20638 -10.20585 -10.20585 -0.96577 -0.90100 -0.86599 -0.83777 -0.76696 -0.75791 -0.73743 -0.69118 -0.63596 -0.61127 -0.60170 -0.56654 -0.54599 -0.49709 -0.48710 -0.47801 -0.46517 -0.44095 -0.43713 -0.43214 -0.42557 -0.39046 -0.38281 -0.38039 -0.36394 -0.35550 -0.35535 -0.33440 -0.30072 -0.27537 -0.26091 -0.24683 -0.23637 -0.15549 -0.01944 -0.01900 0.00231 0.03401 0.09404 0.09649 0.13901 0.14185 0.14720 0.16697 0.17437 0.17551 0.17590 0.19387 0.20094 0.24567 0.26359 0.27621 0.28054 0.31050 0.31840 0.32516 0.33173 0.35482 0.38433 0.43842 0.46652 0.48757 0.49977 0.51302 0.51313 0.52926 0.53574 0.53817 0.54165 0.56785 0.57694 0.57816 0.58724 0.58807 0.59347 0.60014 0.60082 0.60603 0.61135 0.61538 0.62445 0.62902 0.63234 0.65323 0.67070 0.67258 0.72870 0.74577 0.78433 0.80274 0.80920 0.80936 0.80950 0.82525 0.82733 0.83042 0.83372 0.84833 0.86864 0.88731 0.88795 0.89808 0.90907 0.93964 0.97089 0.97397 0.99403 1.02556 1.02738 1.05915 1.06424 1.10542 1.13000 1.13936 1.15473 1.17903 1.20973 1.22422 1.26264 1.26785 1.27240 1.31609 1.33432 1.33734 1.36054 1.38362 1.38395 1.39211 1.39799 1.39877 1.40351 1.40713 1.47298 1.48023 1.49575 1.58714 1.67138 1.71208 1.75337 1.78227 1.79125 1.79933 1.80219 1.81022 1.83866 1.86468 1.87190 1.87948 1.88548 1.89070 1.89707 1.90308 1.91348 1.92644 1.93902 1.94486 1.95195 1.97305 1.97830 1.98252 2.02514 2.05881 2.13251 2.13832 2.15959 2.20835 2.23178 2.24085 2.24229 2.27103 2.29698 2.32173 2.32835 2.33761 2.36117 2.36275 2.37436 2.38407 2.40276 2.42056 2.42523 2.44130 2.47402 2.48410 2.48680 2.50181 2.53516 2.54907 2.55116 2.56688 2.56729 2.56950 2.63834 2.65181 2.66225 2.67255 2.69508 2.69705 2.71929 2.72609 2.76438 2.77441 2.80648 2.83188 2.90729 2.93608 3.02863 3.06275 3.07296 3.16880 3.19732 3.21788 3.22832 3.23059 3.30698 3.30958 3.37736 3.45610 3.46194 3.50275 3.81085 3.85841 4.01308 4.08796 4.10919 4.13389 4.14322 4.15119 4.23390 4.39946 4.44593 4.45036 4.45780 4.69768 4.77777 4.89127 -14.32582 -14.32582 -10.22578 -10.22578 -10.22539 -10.22539 -10.20524 -10.20524 -10.20465 -10.20465 -10.20323 -10.20323 -10.20323 -10.20323 -0.95358 -0.88222 -0.86016 -0.82879 -0.75863 -0.75513 -0.72561 -0.68269 -0.63225 -0.60550 -0.59603 -0.56115 -0.54286 -0.49352 -0.48206 -0.47532 -0.46359 -0.43809 -0.42900 -0.42205 -0.41664 -0.38764 -0.37970 -0.36363 -0.36235 -0.35166 -0.31382 -0.30739 -0.28871 -0.25322 -0.24432 -0.23735 -0.15924 -0.07319 -0.01260 0.00619 0.03456 0.05999 0.09564 0.09808 0.14339 0.14888 0.15338 0.16989 0.17707 0.17804 0.17893 0.20876 0.21205 0.24572 0.26696 0.28102 0.28440 0.31555 0.31921 0.32872 0.33388 0.35586 0.38599 0.44390 0.47095 0.49009 0.50561 0.51561 0.52289 0.53116 0.54256 0.54304 0.54372 0.57370 0.58131 0.59161 0.59435 0.59712 0.60169 0.60369 0.60509 0.60817 0.61989 0.62071 0.63321 0.63408 0.63900 0.66325 0.67881 0.67961 0.73284 0.75568 0.78733 0.81096 0.81134 0.81157 0.82674 0.83140 0.83356 0.83729 0.83777 0.85387 0.87154 0.89022 0.89105 0.90083 0.91069 0.96400 0.97471 0.97742 0.99725 1.02822 1.02841 1.06125 1.07012 1.10895 1.13392 1.14361 1.15795 1.18204 1.21686 1.23296 1.26578 1.27207 1.28255 1.32652 1.33713 1.34298 1.37323 1.39166 1.39787 1.40374 1.40393 1.40954 1.41018 1.41080 1.47708 1.48779 1.49913 1.59830 1.67561 1.71311 1.75600 1.78838 1.79339 1.81281 1.81319 1.81878 1.84227 1.87240 1.87868 1.89003 1.89798 1.90098 1.90195 1.90902 1.91701 1.93564 1.94686 1.94853 1.95983 1.97767 1.98442 1.98887 2.02896 2.06254 2.13024 2.15316 2.16749 2.22250 2.23562 2.24302 2.25348 2.28287 2.31480 2.32973 2.33068 2.34640 2.36299 2.36540 2.37757 2.39032 2.40645 2.42639 2.43114 2.44510 2.47903 2.48641 2.49111 2.50810 2.54022 2.55120 2.56130 2.57414 2.57468 2.57736 2.64741 2.65819 2.66325 2.67684 2.70123 2.70794 2.71909 2.73343 2.77353 2.77856 2.80679 2.83933 2.91085 2.93835 3.03120 3.06734 3.07500 3.17281 3.20033 3.21985 3.22881 3.23114 3.30798 3.31099 3.37899 3.45822 3.46384 3.50470 3.81326 3.86043 4.02913 4.09021 4.11436 4.14156 4.14550 4.15817 4.23750 4.40655 4.45156 4.45480 4.45890 4.71176 4.78153 4.89437 3-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5842 0.8116 -0.0 0.8116 0.5842 0.0 -0.0 0.0 1.0 -0.06 -0.0551 0.1152 -8.054 -7.4 15.454 -2.874 -2.641 5.515 -2.687 -2.468 5.155 1 C 13 -0.2925 0.9563 -0.0 0.9563 0.2925 0.0 -0.0 0.0 1.0 -0.1427 -0.1362 0.2789 -19.144 -18.28 37.425 -6.831 -6.523 13.354 -6.386 -6.098 12.484 2 C 13 -0.0 0.0 1.0 -0.3734 0.9277 -0.0 0.9277 0.3734 0.0 -0.0648 0.0168 0.048 -8.696 2.254 6.442 -3.103 0.804 2.299 -2.901 0.752 2.149 3 C 13 0.0 0.0 1.0 0.3734 0.9277 -0.0 0.9277 -0.3734 -0.0 -0.0648 0.0168 0.048 -8.695 2.254 6.442 -3.103 0.804 2.299 -2.9 0.752 2.149 4 C 13 0.2925 0.9563 0.0 0.9563 -0.2925 -0.0 0.0 -0.0 1.0 -0.1427 -0.1362 0.2789 -19.144 -18.28 37.424 -6.831 -6.523 13.354 -6.386 -6.098 12.483 5 C 13 0.5841 0.8117 0.0 0.8117 -0.5841 -0.0 0.0 -0.0 1.0 -0.06 -0.0551 0.1152 -8.055 -7.401 15.455 -2.874 -2.641 5.515 -2.687 -2.469 5.155 6 C 13 -0.5842 0.8116 0.0 0.8116 0.5842 -0.0 0.0 -0.0 1.0 -0.06 -0.0551 0.1152 -8.054 -7.4 15.454 -2.874 -2.641 5.515 -2.687 -2.468 5.155 7 C 13 -0.2925 0.9563 0.0 0.9563 0.2925 -0.0 0.0 -0.0 1.0 -0.1427 -0.1362 0.2789 -19.144 -18.28 37.425 -6.831 -6.523 13.354 -6.386 -6.098 12.484 8 C 13 0.0 -0.0 1.0 -0.3734 0.9277 0.0 0.9277 0.3734 -0.0 -0.0648 0.0168 0.048 -8.696 2.254 6.442 -3.103 0.804 2.299 -2.901 0.752 2.149 9 C 13 -0.0 -0.0 1.0 0.3734 0.9277 0.0 0.9277 -0.3734 0.0 -0.0648 0.0168 0.048 -8.695 2.254 6.442 -3.103 0.804 2.299 -2.9 0.752 2.149 10 C 13 0.2925 0.9563 -0.0 0.9563 -0.2925 0.0 -0.0 0.0 1.0 -0.1427 -0.1362 0.2789 -19.144 -18.28 37.424 -6.831 -6.523 13.354 -6.386 -6.098 12.483 11 C 13 0.5841 0.8117 -0.0 0.8117 -0.5841 0.0 -0.0 0.0 1.0 -0.06 -0.0551 0.1152 -8.055 -7.401 15.455 -2.874 -2.641 5.515 -2.687 -2.469 5.155 12 C 13 0.4182 0.9083 -0.0 -0.0 0.0 1.0 0.9083 -0.4182 0.0 -0.0094 -0.0048 0.0142 -5.015 -2.569 7.583 -1.789 -0.917 2.706 -1.673 -0.857 2.53 13 H 1 0.9996 0.0283 0.0 -0.0 0.0 1.0 -0.0283 0.9996 -0.0 -0.0137 -0.0062 0.02 -7.323 -3.333 10.655 -2.613 -1.189 3.802 -2.443 -1.112 3.554 14 H 1 0.9996 -0.0283 -0.0 0.0 -0.0 1.0 0.0283 0.9996 0.0 -0.0137 -0.0062 0.02 -7.322 -3.333 10.655 -2.613 -1.189 3.802 -2.443 -1.112 3.554 15 H 1 -0.4182 0.9083 1.0E-4 0.0 -0.0 1.0 0.9083 0.4182 -0.0 -0.0094 -0.0048 0.0142 -5.015 -2.569 7.583 -1.789 -0.917 2.706 -1.673 -0.857 2.53 16 H 1 0.4182 0.9083 0.0 0.0 -0.0 1.0 0.9083 -0.4182 -0.0 -0.0094 -0.0048 0.0142 -5.015 -2.569 7.583 -1.789 -0.917 2.706 -1.673 -0.857 2.53 17 H 1 0.9996 0.0283 -1.0E-4 1.0E-4 -0.0 1.0 -0.0283 0.9996 0.0 -0.0137 -0.0062 0.02 -7.323 -3.333 10.655 -2.613 -1.189 3.802 -2.443 -1.112 3.554 18 H 1 0.9996 -0.0283 1.0E-4 -0.0 0.0 1.0 0.0283 0.9996 -0.0 -0.0137 -0.0062 0.02 -7.322 -3.333 10.655 -2.613 -1.189 3.802 -2.443 -1.112 3.554 19 H 1 -0.4182 0.9083 -0.0 -0.0 0.0 1.0 0.9083 0.4182 0.0 -0.0094 -0.0048 0.0142 -5.015 -2.569 7.583 -1.789 -0.917 2.706 -1.673 -0.857 2.53 20 H 1 0.0 1.0 0.0 1.0 -0.0 0.0 -0.0 -0.0 1.0 -0.5292 -0.5212 1.0505 -20.411 -20.103 40.514 -7.283 -7.173 14.456 -6.808 -6.706 13.514 21 N 14 0.0000 -0.0000 -0.0001 0.0001 -58.4047 -77.6148 -82.3498 0.0000 -0.0001 0.0001 14.3851 -4.8251 -9.5600 0.0000 -0.0001 0.0001 0.0002 -0.0000 0.0002 0.0000 -0.0000 -0.0015 -0.0000 -0.0000 -0.0005 0.0010 -2568.0659 -691.1360 -82.4953 0.0002 -0.0022 0.0001 0.0002 -0.0001 0.0000 -528.3815 -554.6043 -139.9340 0.0009 -0.0002 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)|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)|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) 0 3-A -571.5490005 2.024172 0. 2.00035 7.407E-9 9.947E-5 7.0267187,0.0808134,-7.107532,6.2397496,0.0333439,0.002672 C01 [X(C12H8N2)] -0.0000115 -0.0000051 -0.0000437 -0.000022658 -0.000197949 0.000001382 0.000011846 0.000085774 -0.000000735 -0.000014376 -0.000252353 0.000003203 0.000228865 -0.000109726 0.000001283 -0.000081721 0.000030825 -0.000000025 0.000184212 -0.000075924 0.000000192 0.000023043 0.000198583 0.000000135 -0.000011631 -0.000086103 0.000000845 0.000014176 0.000252348 -0.000001646 -0.000228517 0.000109422 -0.000002171 0.000081439 -0.000030698 -0.000000078 -0.000184267 0.000076493 -0.000000569 0.000006575 0.000007439 -0.000001002 0.000054423 0.000018302 0.000000671 -0.000042508 -0.000038414 -0.000000492 -0.000009408 -0.000002087 0.000000225 -0.000006350 -0.000007787 0.000000070 -0.000054382 -0.000018539 -0.000000015 0.000042290 0.000038584 -0.000000330 0.000009773 0.000002117 0.000000537 -0.000158672 0.000267766 -0.000002599 0.000157845 -0.000268072 0.000001118 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6308,1.7064,-.002;.9319,.4764,-.0011;-.4683,.4381,-.0059;-2.4658,-.7361,-.0098;-3.1802,-1.941,-.0091;-4.5949,-1.9535,-.0141;-5.2957,-.7615,-.0199;-4.5967,.4686,-.0207;-3.1965,.5069,-.0158;-1.199,1.6811,-.0119;-.4846,2.8859,-.0126;.9301,2.8985,-.0076;2.7162,1.7053,.0019;1.4626,-.4703,.0033;-2.6111,-2.8651,-.0045;-5.1217,-2.9025,-.0134;-6.381,-.7603,-.0238;-5.1274,1.4153,-.0252;-1.0537,3.8101,-.0171;1.4569,3.8474,-.0084;-1.0969,-.7787,-.0048;-2.5679,1.7236,-.0168; Gaussian 16 GINC-DEPAZ03 ZGHIDA phenazine.q0.m3 EM64L-G16RevB.01 60 C1[X(C12H8N2)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6308,1.7064,-.002;.9319,.4764,-.0011;-.4683,.4381,-.0059;-2.4658,-.7361,-.0098;-3.1802,-1.941,-.0091;-4.5949,-1.9535,-.0141;-5.2957,-.7615,-.0199;-4.5967,.4686,-.0207;-3.1965,.5069,-.0158;-1.199,1.6811,-.0119;-.4846,2.8859,-.0126;.9301,2.8985,-.0076;2.7162,1.7053,.0019;1.4626,-.4703,.0033;-2.6111,-2.8651,-.0045;-5.1217,-2.9025,-.0134;-6.381,-.7603,-.0238;-5.1274,1.4153,-.0252;-1.0537,3.8101,-.0171;1.4569,3.8474,-.0084;-1.0969,-.7787,-.0048;-2.5679,1.7236,-.0168; phenazine.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 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.4148 1.3828 1.0854 1.4007 1.0853 1.4419 1.3695 1.4007 1.4419 1.3695 1.4148 1.0853 1.3828 1.0854 1.4148 1.0854 1.4007 1.0853 1.3695 1.4007 1.3695 1.4148 1.0853 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 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 1 11 3 9 1 1 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 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 119.9423 119.5457 120.512 121.173 121.1171 117.7098 118.8847 118.8858 122.2295 118.8848 118.8858 122.2294 121.173 117.7099 121.1171 119.9422 119.5458 120.512 119.9423 120.5122 119.5455 121.173 121.1172 117.7098 118.8846 122.2295 118.8858 118.8847 122.2295 118.8858 121.173 117.71 121.117 119.9423 120.5121 119.5456 115.541 115.541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 20 0.0003 179.9998 179.9991 -0.0014 0.0002 -179.9998 -179.9986 0.0015 -0.0002 -179.9988 -179.9997 0.0016 -0.0004 179.9988 179.9982 -0.0026 -179.9983 0.0031 0.0016 -179.9987 -179.9979 0.0018 -0.002 179.9987 179.9975 -0.0018 179.9985 -0.001 0.0 179.9992 -179.9997 -0.0005 -0.0011 179.9993 179.9997 0.0001 0.0006 -179.9994 -179.9998 0.0002 0.001 -179.9997 -179.999 0.0003 0.0023 -179.9969 0.0008 -179.9994 -179.9983 0.0015 -0.0002 179.9989 -0.0007 179.9992 179.9994 -0.0006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01265 0.01329 0.01421 0.01571 0.01632 0.01654 0.01658 0.02178 0.02190 0.02330 0.02374 0.02388 0.02413 0.02417 0.02429 0.02518 0.02627 0.02681 0.02828 0.10540 0.10595 0.10795 0.10818 0.12074 0.12080 0.12288 0.12292 0.16197 0.17646 0.17871 0.19014 0.19052 0.19668 0.20079 0.20566 0.21227 0.23581 0.27620 0.29725 0.30938 0.31553 0.32220 0.35460 0.35898 0.36117 0.36190 0.36265 0.36401 0.36450 0.36491 0.36796 0.37617 0.38014 0.39959 0.46075 0.46168 0.48099 0.48494 0.49818 0.52952 Angle between quadratic step and forces= 28.35 degrees. 1 2 0.00023963 0.00000009 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.67356 2.61305 2.05111 2.64695 2.05101 2.72474 2.58806 2.64695 2.72474 2.58806 2.67357 2.05101 2.61305 2.05111 2.67356 2.05111 2.64695 2.05101 2.58806 2.64695 2.58806 2.67357 2.05101 2.05111 2.09339 2.08647 2.10333 2.11487 2.11389 2.05442 2.07493 2.07495 2.13331 2.07493 2.07495 2.13331 2.11487 2.05443 2.11389 2.09339 2.08647 2.10333 2.09339 2.10333 2.08646 2.11487 2.11389 2.05442 2.07493 2.13331 2.07495 2.07493 2.13331 2.07495 2.11487 2.05443 2.11389 2.09339 2.10333 2.08646 2.01657 2.01657 0.00000 3.14159 3.14158 -0.00002 0.00000 -3.14159 -3.14157 0.00003 -0.00000 -3.14157 -3.14159 0.00003 -0.00001 3.14157 3.14156 -0.00005 -3.14156 0.00005 0.00003 -3.14157 -3.14156 0.00003 -0.00004 3.14157 3.14155 -0.00003 3.14157 -0.00002 0.00000 3.14158 -3.14159 -0.00001 -0.00002 3.14158 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00002 -3.14159 -3.14158 0.00000 0.00004 -3.14154 0.00001 -3.14158 -3.14156 0.00003 -0.00000 3.14157 -0.00001 3.14158 3.14158 -0.00001 -0.00013 0.00009 0.00001 0.00001 0.00001 0.00007 -0.00020 0.00001 0.00007 -0.00020 -0.00013 0.00001 0.00009 0.00001 -0.00013 0.00001 0.00001 0.00001 -0.00020 0.00001 -0.00020 -0.00013 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00006 -0.00005 0.00002 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00006 -0.00005 0.00002 -0.00002 -0.00000 0.00007 0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00019 0.00002 0.00006 0.00003 0.00034 -0.00061 0.00006 0.00034 -0.00062 -0.00029 0.00003 0.00019 0.00002 -0.00029 0.00002 0.00006 0.00003 -0.00061 0.00006 -0.00061 -0.00029 0.00003 0.00002 0.00008 0.00007 -0.00015 -0.00004 -0.00044 0.00049 -0.00003 0.00030 -0.00027 -0.00003 0.00030 -0.00027 -0.00004 0.00049 -0.00044 0.00008 0.00007 -0.00015 0.00008 -0.00015 0.00008 -0.00004 -0.00044 0.00049 -0.00003 -0.00027 0.00030 -0.00003 -0.00027 0.00030 -0.00004 0.00049 -0.00044 0.00008 -0.00015 0.00007 0.00054 0.00054 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00000 -0.00003 0.00001 0.00002 0.00003 0.00005 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00002 0.00004 0.00003 0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00004 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00029 0.00019 0.00002 0.00006 0.00003 0.00034 -0.00061 0.00006 0.00034 -0.00062 -0.00029 0.00003 0.00019 0.00002 -0.00029 0.00002 0.00006 0.00003 -0.00061 0.00006 -0.00061 -0.00029 0.00003 0.00002 0.00008 0.00007 -0.00015 -0.00004 -0.00044 0.00049 -0.00003 0.00030 -0.00027 -0.00003 0.00030 -0.00027 -0.00004 0.00049 -0.00044 0.00008 0.00007 -0.00015 0.00008 -0.00015 0.00008 -0.00004 -0.00044 0.00049 -0.00003 -0.00027 0.00030 -0.00003 -0.00027 0.00030 -0.00004 0.00049 -0.00044 0.00008 -0.00015 0.00007 0.00054 0.00054 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00000 -0.00003 0.00001 0.00002 0.00003 0.00005 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00002 0.00004 0.00003 0.00003 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00004 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 2.67328 2.61324 2.05113 2.64701 2.05104 2.72508 2.58744 2.64701 2.72508 2.58745 2.67328 2.05104 2.61324 2.05113 2.67328 2.05113 2.64701 2.05104 2.58744 2.64701 2.58745 2.67328 2.05104 2.05113 2.09346 2.08654 2.10318 2.11482 2.11345 2.05491 2.07490 2.07525 2.13304 2.07490 2.07525 2.13304 2.11482 2.05491 2.11345 2.09346 2.08654 2.10318 2.09346 2.10318 2.08654 2.11482 2.11345 2.05491 2.07490 2.13304 2.07525 2.07490 2.13304 2.07525 2.11482 2.05491 2.11345 2.09346 2.10318 2.08654 2.01711 2.01711 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 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 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000051 0.000961 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.646847e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.4148 1.3828 1.0854 1.4007 1.0853 1.4419 1.3695 1.4007 1.4419 1.3695 1.4148 1.0853 1.3828 1.0854 1.4148 1.0854 1.4007 1.0853 1.3695 1.4007 1.3695 1.4148 1.0853 1.0854 -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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 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 1 11 3 9 1 1 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 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 119.9423 119.5457 120.512 121.173 121.1171 117.7098 118.8847 118.8858 122.2295 118.8848 118.8858 122.2294 121.173 117.7099 121.1171 119.9422 119.5458 120.512 119.9423 120.5122 119.5455 121.173 121.1172 117.7098 118.8846 122.2295 118.8858 118.8847 122.2295 118.8858 121.173 117.71 121.117 119.9423 120.5121 119.5456 115.541 115.541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 0.0003 179.9998 179.9991 -0.0014 0.0002 -179.9998 -179.9986 0.0015 -0.0002 180.0012 180.0003 0.0016 -0.0004 -180.0012 -180.0018 -0.0026 180.0017 0.0031 0.0016 -179.9987 -179.9979 0.0018 -0.002 179.9987 179.9975 -0.0018 -180.0015 -0.001 0.0 179.9992 -179.9997 -0.0005 -0.0011 179.9993 179.9997 0.0001 0.0006 180.0006 180.0002 0.0002 0.001 -179.9997 -179.999 0.0003 0.0023 -179.9969 0.0008 180.0006 180.0017 0.0015 -0.0002 179.9989 -0.0007 179.9992 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 250 A 250 A 250 448 250 48 46 776.0514795858 22 22 22 1.00e+00 60 F 0.000000 1.414789 0.000000 2.452583 1.400706 0.000000 4.769538 3.607510 2.317042 0.000000 6.037335 4.769939 3.607508 1.400705 0.000000 7.221851 6.037336 4.769538 2.452583 1.414790 0.000000 7.353039 6.349361 4.974160 2.830006 2.422104 1.382768 0.000000 6.349361 5.528549 4.128472 2.447883 2.795088 2.422104 1.414790 0.000000 4.974159 4.128472 2.729042 1.441870 2.447883 2.830007 2.452583 1.400706 0.000000 2.830006 2.447883 1.441870 2.729043 4.128471 4.974160 4.769539 3.607510 2.317042 0.000000 2.422104 2.795088 2.447882 4.128471 5.528546 6.349360 6.037335 4.769939 3.607508 1.400704 0.000000 1.382768 2.422103 2.830005 4.974159 6.349359 7.353039 7.221851 6.037336 4.769537 2.452582 1.414790 0.000000 1.085400 2.166610 3.427413 5.728334 6.932726 8.175542 8.383052 7.416758 6.032971 3.915367 3.411713 2.148062 0.000000 2.183279 1.085348 2.133958 3.937360 4.870113 6.236432 6.764538 6.131602 4.760479 3.422445 3.880271 3.410660 2.510960 0.000000 6.236431 4.870113 3.937359 2.133957 1.085348 2.183280 3.410660 3.880272 3.422446 4.760478 6.131600 6.764537 7.019171 4.725432 0.000000 8.175543 6.932728 5.728334 3.427413 2.166612 1.085400 2.148061 3.411712 3.915368 6.032972 7.416757 8.383052 9.092046 7.019172 2.510962 0.000000 8.383052 7.416757 6.032971 3.915367 3.411714 2.148064 1.085400 2.166608 3.427412 5.728333 6.932725 8.175541 9.425504 7.849028 4.317801 2.484927 0.000000 6.764539 6.131602 4.760479 3.422445 3.880272 3.410661 2.183280 1.085348 2.133958 3.937360 4.870113 6.236432 7.849028 6.854502 4.965327 4.317799 2.510959 0.000000 3.410660 3.880271 3.422445 4.760479 6.131601 6.764539 6.236433 4.870116 3.937360 2.133957 1.085348 2.183278 4.317798 4.965327 6.854502 7.849029 7.019172 4.725435 0.000000 2.148062 3.411712 3.915366 6.032971 7.416755 8.383051 8.175541 6.932726 5.728332 3.427411 2.166610 1.085400 2.484926 4.317799 7.849026 9.425504 9.092043 7.019171 2.510958 0.000000 3.690025 2.385575 1.369540 1.369543 2.385576 3.690028 4.198810 3.715395 2.461889 2.461888 3.715392 4.198807 4.550817 2.577999 2.578000 4.550820 5.284207 4.588978 4.588977 5.284203 0.000000 4.198810 3.715395 2.461889 2.461888 3.715393 4.198809 3.690027 2.385576 1.369541 1.369542 2.385576 3.690027 5.284206 4.588978 4.588977 5.284205 4.550816 2.577999 2.578001 4.550817 2.902655 0.000000 C12H8N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6109,.6914,0;-2.385,1.3975,0;-1.1585,.7209,0;1.1585,.7209,0;2.385,1.3975,0;3.6109,.6914,0;3.6109,-.6914,-.0001;2.385,-1.3975,0;1.1585,-.7209,0;-1.1585,-.7209,0;-2.385,-1.3975,0;-3.6109,-.6914,0;-4.546,1.2425,-.0001;-2.3627,2.4827,-.0001;2.3627,2.4827,.0001;4.546,1.2425,0;4.546,-1.2425,-.0001;2.3627,-2.4827,-.0001;-2.3627,-2.4827,.0001;-4.546,-1.2425,0;0,1.4513,0;0,-1.4513,0; 2.1811405 0.4727011 0.3885038 2 -571.549000530 2.0242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=993063659. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.77D-14 1.45D-09 XBig12= 2.70D+03 4.30D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 3.90D+02 5.08D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.88D+01 1.06D+00. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 1.28D-01 8.06D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 7.38D-04 4.08D-03. 66 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 5.22D-06 3.95D-04. 60 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 2.70D-08 2.20D-05. 25 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 1.17D-10 1.51D-06. 3 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 3.19D-13 8.71D-08. 2 vectors produced by pass 9 Test12= 2.77D-14 1.45D-09 XBig12= 9.89D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 486 with 69 vectors. Isotropic polarizability for W= 0.000000 172.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.362 0.000 139.026 -0.000 0.000 44.818 680.297 0.001 269.828 -0.000 0.000 72.358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H 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 1 1 14 14 0.00363 0.02471 -0.01851 -0.01851 0.02471 0.00363 0.00363 0.02471 -0.01851 -0.01851 0.02471 0.00363 -0.00185 -0.00415 -0.00415 -0.00185 -0.00185 -0.00415 -0.00415 -0.00185 0.07114 0.07114 2.03984 13.89033 -10.40709 -10.40685 13.88998 2.04034 2.03983 13.89034 -10.40710 -10.40684 13.88997 2.04034 -4.14376 -9.28051 -9.28036 -4.14400 -4.14375 -9.28051 -9.28035 -4.14401 11.49350 11.49349 0.72786 4.95642 -3.71351 -3.71342 4.95629 0.72804 0.72786 4.95642 -3.71351 -3.71342 4.95629 0.72805 -1.47860 -3.31152 -3.31146 -1.47868 -1.47859 -3.31152 -3.31146 -1.47868 4.10117 4.10116 0.68042 4.63332 -3.47143 -3.47135 4.63320 0.68058 0.68041 4.63332 -3.47143 -3.47135 4.63319 0.68059 -1.38221 -3.09565 -3.09559 -1.38229 -1.38221 -3.09565 -3.09559 -1.38229 3.83382 3.83382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.056810 -0.136778 0.043655 0.043653 -0.136776 -0.056813 -0.056810 -0.136778 0.043655 0.043653 -0.136776 -0.056813 0.010083 -0.013697 -0.013697 0.010083 0.010083 -0.013697 -0.013697 0.010083 -0.521240 -0.521240 -0.058358 -0.142114 0.021146 0.021144 -0.142112 -0.058362 -0.058358 -0.142114 0.021146 0.021144 -0.142112 -0.058362 -0.005268 0.019943 0.019943 -0.005269 -0.005268 0.019943 0.019943 -0.005269 -0.529225 -0.529225 0.115168 0.278892 -0.064801 -0.064798 0.278888 0.115175 0.115168 0.278892 -0.064801 -0.064798 0.278888 0.115175 -0.004814 -0.006246 -0.006246 -0.004814 -0.004814 -0.006246 -0.006246 -0.004814 1.050466 1.050465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002312 0.001800 0.010810 -0.010810 -0.001801 -0.002312 0.002312 0.001800 0.010810 -0.010810 -0.001801 -0.002312 -0.008970 -0.000955 0.000955 0.008970 -0.008970 -0.000955 0.000955 0.008970 -0.000000 -0.000000 -0.000002 -0.000010 0.000003 -0.000001 0.000011 0.000004 0.000006 0.000019 -0.000003 0.000002 -0.000012 -0.000005 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000036 0.000016 0.000002 0.000010 -0.000000 -0.000002 -0.000011 -0.000006 -0.000006 -0.000010 0.000001 0.000001 0.000014 0.000004 -0.000000 -0.000001 0.000001 -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000031 0.000035 PT6849.800S 2020-02-17T11:12:37.000 -14.33554 -14.33554 -10.22470 -10.22469 -10.22431 -10.22430 -10.20696 -10.20696 -10.20690 -10.20690 -10.20638 -10.20638 -10.20585 -10.20585 -0.96577 -0.90100 -0.86599 -0.83777 -0.76696 -0.75791 -0.73743 -0.69118 -0.63596 -0.61127 -0.60170 -0.56654 -0.54599 -0.49709 -0.48710 -0.47801 -0.46517 -0.44095 -0.43713 -0.43214 -0.42557 -0.39046 -0.38281 -0.38039 -0.36394 -0.35550 -0.35535 -0.33440 -0.30072 -0.27537 -0.26091 -0.24683 -0.23637 -0.15549 -0.01944 -0.01900 0.00231 0.03401 0.09404 0.09649 0.13901 0.14185 0.14720 0.16697 0.17437 0.17551 0.17590 0.19387 0.20094 0.24567 0.26359 0.27621 0.28054 0.31051 0.31840 0.32516 0.33173 0.35482 0.38433 0.43842 0.46652 0.48757 0.49977 0.51302 0.51313 0.52926 0.53574 0.53817 0.54165 0.56785 0.57694 0.57816 0.58724 0.58807 0.59347 0.60014 0.60082 0.60603 0.61135 0.61538 0.62445 0.62902 0.63234 0.65323 0.67070 0.67258 0.72870 0.74577 0.78433 0.80274 0.80920 0.80936 0.80950 0.82525 0.82733 0.83042 0.83372 0.84833 0.86864 0.88731 0.88795 0.89808 0.90907 0.93964 0.97089 0.97397 0.99403 1.02556 1.02738 1.05915 1.06424 1.10542 1.13000 1.13936 1.15473 1.17903 1.20973 1.22422 1.26264 1.26785 1.27240 1.31609 1.33432 1.33734 1.36054 1.38362 1.38395 1.39211 1.39799 1.39877 1.40351 1.40713 1.47298 1.48023 1.49575 1.58714 1.67138 1.71208 1.75337 1.78227 1.79125 1.79933 1.80219 1.81022 1.83866 1.86468 1.87190 1.87948 1.88548 1.89070 1.89707 1.90308 1.91348 1.92644 1.93902 1.94486 1.95195 1.97305 1.97830 1.98252 2.02514 2.05881 2.13251 2.13832 2.15959 2.20835 2.23178 2.24085 2.24229 2.27103 2.29698 2.32173 2.32835 2.33761 2.36117 2.36275 2.37436 2.38407 2.40276 2.42056 2.42523 2.44130 2.47402 2.48410 2.48680 2.50181 2.53516 2.54907 2.55116 2.56688 2.56729 2.56950 2.63834 2.65181 2.66225 2.67255 2.69508 2.69705 2.71929 2.72609 2.76438 2.77441 2.80648 2.83188 2.90729 2.93608 3.02863 3.06275 3.07296 3.16880 3.19732 3.21788 3.22832 3.23059 3.30698 3.30958 3.37736 3.45610 3.46194 3.50275 3.81085 3.85841 4.01308 4.08796 4.10919 4.13389 4.14322 4.15119 4.23390 4.39946 4.44593 4.45036 4.45780 4.69768 4.77777 4.89127 -14.32582 -14.32582 -10.22578 -10.22578 -10.22539 -10.22539 -10.20524 -10.20524 -10.20465 -10.20465 -10.20323 -10.20323 -10.20323 -10.20323 -0.95358 -0.88222 -0.86016 -0.82879 -0.75863 -0.75513 -0.72561 -0.68269 -0.63225 -0.60550 -0.59603 -0.56115 -0.54286 -0.49352 -0.48206 -0.47532 -0.46359 -0.43809 -0.42900 -0.42205 -0.41664 -0.38764 -0.37970 -0.36363 -0.36235 -0.35166 -0.31382 -0.30739 -0.28871 -0.25322 -0.24432 -0.23735 -0.15924 -0.07319 -0.01260 0.00619 0.03456 0.05999 0.09564 0.09808 0.14339 0.14888 0.15338 0.16989 0.17707 0.17804 0.17893 0.20876 0.21205 0.24572 0.26696 0.28102 0.28440 0.31555 0.31921 0.32872 0.33388 0.35586 0.38599 0.44390 0.47095 0.49009 0.50561 0.51561 0.52289 0.53116 0.54256 0.54304 0.54372 0.57370 0.58131 0.59161 0.59435 0.59712 0.60169 0.60369 0.60509 0.60817 0.61989 0.62071 0.63321 0.63408 0.63900 0.66325 0.67881 0.67961 0.73284 0.75568 0.78733 0.81096 0.81134 0.81157 0.82674 0.83140 0.83356 0.83729 0.83777 0.85387 0.87154 0.89022 0.89105 0.90083 0.91069 0.96400 0.97471 0.97742 0.99725 1.02822 1.02841 1.06125 1.07012 1.10895 1.13392 1.14361 1.15795 1.18204 1.21686 1.23296 1.26578 1.27207 1.28255 1.32652 1.33713 1.34298 1.37323 1.39166 1.39787 1.40374 1.40393 1.40954 1.41018 1.41080 1.47708 1.48779 1.49913 1.59830 1.67561 1.71311 1.75600 1.78838 1.79339 1.81281 1.81319 1.81878 1.84227 1.87240 1.87868 1.89003 1.89798 1.90098 1.90195 1.90902 1.91701 1.93564 1.94686 1.94853 1.95983 1.97767 1.98442 1.98887 2.02896 2.06254 2.13024 2.15316 2.16749 2.22250 2.23562 2.24302 2.25348 2.28287 2.31480 2.32973 2.33068 2.34640 2.36299 2.36540 2.37757 2.39032 2.40645 2.42639 2.43114 2.44510 2.47903 2.48641 2.49111 2.50810 2.54022 2.55120 2.56130 2.57414 2.57468 2.57736 2.64741 2.65819 2.66325 2.67684 2.70123 2.70794 2.71909 2.73343 2.77353 2.77856 2.80679 2.83933 2.91085 2.93835 3.03120 3.06734 3.07500 3.17281 3.20033 3.21985 3.22881 3.23114 3.30798 3.31099 3.37899 3.45822 3.46384 3.50470 3.81326 3.86043 4.02913 4.09021 4.11436 4.14156 4.14550 4.15817 4.23750 4.40655 4.45156 4.45480 4.45890 4.71176 4.78153 4.89437 3-A. -0.5842 0.8116 -0.0 0.8116 0.5842 0.0 -0.0 0.0 1.0 -0.06 -0.0551 0.1152 -8.054 -7.4 15.454 -2.874 -2.641 5.515 -2.687 -2.468 5.155 1 C 13 -0.2925 0.9563 -0.0 0.9563 0.2925 0.0 -0.0 0.0 1.0 -0.1427 -0.1362 0.2789 -19.144 -18.28 37.425 -6.831 -6.523 13.354 -6.386 -6.098 12.484 2 C 13 -0.0 0.0 1.0 -0.3734 0.9277 -0.0 0.9277 0.3734 0.0 -0.0648 0.0168 0.048 -8.696 2.254 6.442 -3.103 0.804 2.299 -2.901 0.752 2.149 3 C 13 0.0 0.0 1.0 0.3734 0.9277 -0.0 0.9277 -0.3734 -0.0 -0.0648 0.0168 0.048 -8.695 2.254 6.442 -3.103 0.804 2.299 -2.9 0.752 2.149 4 C 13 0.2925 0.9563 0.0 0.9563 -0.2925 -0.0 0.0 -0.0 1.0 -0.1427 -0.1362 0.2789 -19.144 -18.28 37.424 -6.831 -6.523 13.354 -6.386 -6.098 12.483 5 C 13 0.5841 0.8117 0.0 0.8117 -0.5841 -0.0 0.0 -0.0 1.0 -0.06 -0.0551 0.1152 -8.055 -7.401 15.455 -2.874 -2.641 5.515 -2.687 -2.469 5.155 6 C 13 -0.5842 0.8116 0.0 0.8116 0.5842 -0.0 0.0 -0.0 1.0 -0.06 -0.0551 0.1152 -8.054 -7.4 15.454 -2.874 -2.641 5.515 -2.687 -2.468 5.155 7 C 13 -0.2925 0.9563 0.0 0.9563 0.2925 -0.0 0.0 -0.0 1.0 -0.1427 -0.1362 0.2789 -19.144 -18.28 37.425 -6.831 -6.523 13.354 -6.386 -6.098 12.484 8 C 13 0.0 -0.0 1.0 -0.3734 0.9277 0.0 0.9277 0.3734 -0.0 -0.0648 0.0168 0.048 -8.696 2.254 6.442 -3.103 0.804 2.299 -2.901 0.752 2.149 9 C 13 -0.0 -0.0 1.0 0.3734 0.9277 0.0 0.9277 -0.3734 0.0 -0.0648 0.0168 0.048 -8.695 2.254 6.442 -3.103 0.804 2.299 -2.9 0.752 2.149 10 C 13 0.2925 0.9563 -0.0 0.9563 -0.2925 0.0 -0.0 0.0 1.0 -0.1427 -0.1362 0.2789 -19.144 -18.28 37.424 -6.831 -6.523 13.354 -6.386 -6.098 12.483 11 C 13 0.5841 0.8117 -0.0 0.8117 -0.5841 0.0 -0.0 0.0 1.0 -0.06 -0.0551 0.1152 -8.055 -7.401 15.455 -2.874 -2.641 5.515 -2.687 -2.469 5.155 12 C 13 0.4182 0.9083 -0.0 -0.0 0.0 1.0 0.9083 -0.4182 0.0 -0.0094 -0.0048 0.0142 -5.015 -2.569 7.583 -1.789 -0.917 2.706 -1.673 -0.857 2.53 13 H 1 0.9996 0.0283 0.0 -0.0 0.0 1.0 -0.0283 0.9996 -0.0 -0.0137 -0.0062 0.02 -7.323 -3.333 10.655 -2.613 -1.189 3.802 -2.443 -1.112 3.554 14 H 1 0.9996 -0.0283 -0.0 0.0 -0.0 1.0 0.0283 0.9996 0.0 -0.0137 -0.0062 0.02 -7.322 -3.333 10.655 -2.613 -1.189 3.802 -2.443 -1.112 3.554 15 H 1 -0.4182 0.9083 1.0E-4 0.0 -0.0 1.0 0.9083 0.4182 -0.0 -0.0094 -0.0048 0.0142 -5.015 -2.569 7.583 -1.789 -0.917 2.706 -1.673 -0.857 2.53 16 H 1 0.4182 0.9083 0.0 0.0 -0.0 1.0 0.9083 -0.4182 -0.0 -0.0094 -0.0048 0.0142 -5.015 -2.569 7.583 -1.789 -0.917 2.706 -1.673 -0.857 2.53 17 H 1 0.9996 0.0283 -1.0E-4 1.0E-4 -0.0 1.0 -0.0283 0.9996 0.0 -0.0137 -0.0062 0.02 -7.323 -3.333 10.655 -2.613 -1.189 3.802 -2.443 -1.112 3.554 18 H 1 0.9996 -0.0283 1.0E-4 -0.0 0.0 1.0 0.0283 0.9996 -0.0 -0.0137 -0.0062 0.02 -7.323 -3.333 10.655 -2.613 -1.189 3.802 -2.443 -1.112 3.554 19 H 1 -0.4182 0.9083 -0.0 -0.0 0.0 1.0 0.9083 0.4182 0.0 -0.0094 -0.0048 0.0142 -5.015 -2.569 7.583 -1.789 -0.917 2.706 -1.673 -0.857 2.53 20 H 1 0.0 1.0 0.0 1.0 -0.0 0.0 -0.0 -0.0 1.0 -0.5292 -0.5212 1.0505 -20.411 -20.103 40.514 -7.283 -7.173 14.456 -6.808 -6.706 13.514 21 N 14 -1.1131 -0.0010 -0.0006 0.0003 2.9120 4.0005 85.1406 111.9939 244.5020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.1406 111.9939 244.5017 247.2431 250.1608 363.5993 413.3586 430.4747 448.3916 450.6263 515.7993 524.3722 554.0488 599.6413 602.8403 681.1901 718.4719 739.0743 751.6132 760.0119 766.4969 836.5725 874.6099 881.3429 891.0740 919.4726 932.3261 934.5891 970.2620 971.2232 1029.3204 1046.8663 1072.4349 1106.1905 1118.3523 1179.9844 1186.9885 1194.1651 1217.7866 1255.1660 1292.5241 1302.5773 1384.0914 1420.2534 1436.7578 1469.8293 1476.7359 1503.8686 1516.3375 1580.1764 1583.6331 1628.5516 3191.0000 3191.3689 3202.6433 3202.7904 3210.4117 3210.6604 3216.5701 3217.3842 5.6552 3.8475 6.3403 4.6797 4.7023 3.9880 6.6966 5.2615 4.0466 3.1629 8.3918 3.6421 3.3737 7.4119 9.0784 6.1360 4.1438 6.7301 1.2087 1.2467 4.8419 5.9845 1.4799 1.4491 6.1775 5.7694 1.4146 1.4184 1.3032 1.3011 2.2759 2.3736 1.9650 1.5941 3.0587 2.5199 1.1945 1.2835 3.0329 7.1027 2.5037 1.5882 4.4284 6.1278 1.8718 3.5914 2.0982 3.1903 3.7056 5.9371 4.2180 5.8308 1.0854 1.0856 1.0898 1.0900 1.0918 1.0921 1.0968 1.0972 0.0242 0.0284 0.2233 0.1685 0.1734 0.3106 0.6742 0.5744 0.4794 0.3784 1.3154 0.5900 0.6102 1.5702 1.9439 1.6775 1.2603 2.1659 0.4023 0.4243 1.6761 2.4677 0.6670 0.6632 2.8900 2.8738 0.7245 0.7299 0.7228 0.7231 1.4207 1.5327 1.3315 1.1493 2.2539 2.0672 0.9916 1.0784 2.6500 6.5929 2.4644 1.5877 4.9983 7.2826 2.2765 4.5714 2.6959 4.2512 5.0199 8.7344 6.2326 9.1113 6.5115 6.5143 6.5858 6.5874 6.6303 6.6326 6.6858 6.6919 4.0729 0.0000 0.0000 2.2854 0.0000 2.2739 0.0000 0.0000 0.1727 0.0000 0.0000 0.0000 0.0000 37.0919 0.0000 0.0578 0.0000 0.0000 0.0000 104.4761 0.0000 38.1152 0.0000 0.0000 16.0898 0.0000 7.6695 0.0000 0.0000 0.0000 106.1373 0.0000 0.0000 0.6701 315.0666 0.0000 0.0000 30.8260 0.0000 0.0228 0.0000 0.0021 17.8023 0.0000 0.0000 20.7540 20.8179 0.0000 0.0000 12.2963 44.3168 0.0000 0.0000 0.7939 15.1309 0.0004 0.0002 23.4362 66.2284 0.0001 0.00 -0.00 -0.23 0.00 -0.00 -0.02 0.00 0.00 0.14 0.00 -0.00 0.14 0.00 0.00 -0.02 -0.00 0.00 -0.23 -0.00 0.00 -0.23 -0.00 0.00 -0.02 -0.00 0.00 0.14 0.00 0.00 0.14 0.00 -0.00 -0.02 0.00 -0.00 -0.23 0.00 -0.00 -0.39 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.39 -0.00 0.00 -0.39 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.39 0.00 0.00 0.23 -0.00 0.00 0.23 -0.00 0.00 0.13 -0.00 0.00 0.21 -0.00 0.00 0.06 0.00 0.00 -0.06 -0.00 0.00 -0.21 -0.00 0.00 -0.13 0.00 -0.00 0.13 0.00 -0.00 0.21 0.00 0.00 0.06 0.00 -0.00 -0.06 0.00 -0.00 -0.21 0.00 -0.00 -0.13 -0.00 0.00 0.24 -0.00 0.00 0.36 -0.00 0.00 -0.36 -0.00 0.00 -0.24 0.00 -0.00 0.24 0.00 -0.00 0.36 0.00 -0.00 -0.36 0.00 -0.00 -0.24 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 -0.00 0.08 -0.00 -0.00 0.08 -0.00 0.00 -0.13 -0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 0.13 0.00 -0.00 -0.08 -0.00 -0.00 -0.08 -0.00 0.00 0.13 -0.00 0.00 0.15 0.00 0.00 -0.29 0.00 0.00 -0.23 -0.00 0.00 -0.23 -0.00 0.00 -0.29 0.00 0.00 0.29 0.00 0.00 0.23 -0.00 0.00 0.23 -0.00 0.00 0.29 -0.00 -0.00 0.36 -0.00 -0.00 -0.36 0.05 0.18 0.00 0.12 0.02 -0.00 0.02 -0.13 -0.00 -0.02 -0.13 0.00 -0.12 0.02 0.00 -0.05 0.18 -0.00 0.05 0.18 -0.00 0.12 0.02 0.00 0.02 -0.13 0.00 -0.02 -0.13 -0.00 -0.12 0.02 -0.00 -0.05 0.18 0.00 0.10 0.27 0.00 0.30 0.02 0.00 -0.30 0.02 0.00 -0.10 0.27 -0.00 0.10 0.27 -0.00 0.30 0.02 -0.00 -0.30 0.02 -0.00 -0.10 0.27 0.00 0.00 -0.16 -0.00 0.00 -0.16 0.00 0.00 0.00 -0.14 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 0.14 0.00 0.00 0.14 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 -0.14 0.00 0.00 -0.37 0.00 0.00 0.17 -0.00 0.00 -0.17 -0.00 0.00 0.37 0.00 0.00 0.37 0.00 0.00 -0.17 -0.00 0.00 0.17 -0.00 0.00 -0.37 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 0.00 -0.00 -0.19 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.19 -0.00 -0.00 0.09 -0.00 -0.00 0.09 -0.00 0.00 -0.19 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 -0.00 0.00 0.09 0.00 0.00 0.28 0.00 -0.00 -0.33 -0.00 0.00 -0.33 0.00 -0.00 0.28 0.00 -0.00 0.28 -0.00 0.00 -0.33 0.00 -0.00 -0.33 -0.00 0.00 0.28 -0.00 -0.00 0.19 0.00 0.00 0.19 0.27 -0.00 0.00 0.20 0.05 0.00 0.11 0.00 -0.00 -0.11 0.00 0.00 -0.20 0.05 -0.00 -0.27 -0.00 0.00 -0.27 0.00 0.00 -0.20 -0.05 0.00 -0.11 -0.00 0.00 0.11 -0.00 -0.00 0.20 -0.05 0.00 0.27 0.00 0.00 0.24 -0.05 0.00 0.24 0.04 0.00 -0.24 0.04 -0.00 -0.24 -0.05 -0.00 -0.24 0.05 0.00 -0.24 -0.04 0.00 0.24 -0.04 0.00 0.24 0.05 -0.00 0.00 0.08 -0.00 -0.00 -0.08 -0.00 0.10 0.00 -0.00 0.18 -0.13 0.00 0.08 -0.17 0.00 0.08 0.17 0.00 0.18 0.13 -0.00 0.10 -0.00 0.00 -0.10 -0.00 0.00 -0.18 0.13 -0.00 -0.08 0.17 0.00 -0.08 -0.17 0.00 -0.18 -0.13 0.00 -0.10 0.00 0.00 0.19 0.14 -0.00 0.28 -0.14 -0.00 0.28 0.14 -0.00 0.19 -0.14 -0.00 -0.19 -0.14 -0.00 -0.28 0.14 -0.00 -0.28 -0.14 -0.00 -0.19 0.14 -0.00 0.04 -0.00 -0.00 -0.04 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.06 0.00 -0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 0.06 0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 0.06 -0.00 0.00 -0.20 -0.00 -0.00 -0.20 -0.00 -0.00 0.06 -0.00 0.00 -0.02 0.00 0.00 0.08 0.00 -0.00 0.42 0.00 0.00 0.42 0.00 -0.00 0.08 -0.00 -0.00 0.08 -0.00 0.00 0.42 -0.00 -0.00 0.42 -0.00 0.00 0.08 -0.00 -0.00 0.20 0.00 0.00 0.20 -0.00 -0.00 -0.04 -0.00 0.00 0.12 0.00 0.00 -0.18 0.00 -0.00 0.18 -0.00 0.00 -0.12 0.00 -0.00 0.04 0.00 -0.00 0.04 -0.00 0.00 -0.12 0.00 -0.00 0.18 0.00 0.00 -0.18 0.00 0.00 0.12 -0.00 -0.00 -0.04 -0.00 -0.00 -0.06 -0.00 0.00 0.44 -0.00 0.00 -0.44 0.00 -0.00 0.06 0.00 -0.00 0.06 -0.00 0.00 -0.44 -0.00 0.00 0.44 0.00 -0.00 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.19 0.00 0.07 0.01 -0.00 0.13 0.19 -0.00 0.13 -0.19 0.00 0.07 -0.01 0.00 0.10 0.19 -0.00 -0.10 0.19 0.00 -0.07 -0.01 -0.00 -0.13 -0.19 -0.00 -0.13 0.19 0.00 -0.07 0.01 0.00 -0.10 -0.19 -0.00 0.13 -0.14 0.00 -0.24 0.01 -0.00 -0.24 -0.01 0.00 0.13 0.14 -0.00 -0.13 0.14 0.00 0.24 -0.01 -0.00 0.24 0.01 0.00 -0.13 -0.14 -0.00 0.32 -0.00 0.00 -0.32 0.00 0.00 -0.00 0.00 0.19 -0.00 -0.00 -0.10 -0.00 -0.00 -0.11 -0.00 0.00 0.11 -0.00 0.00 0.10 -0.00 -0.00 -0.19 0.00 -0.00 0.19 0.00 -0.00 -0.10 0.00 0.00 -0.11 0.00 -0.00 0.11 0.00 -0.00 0.10 0.00 0.00 -0.19 -0.00 0.00 0.40 0.00 -0.00 -0.18 0.00 0.00 0.18 -0.00 -0.00 -0.39 0.00 -0.00 0.39 -0.00 0.00 -0.18 -0.00 0.00 0.18 0.00 0.00 -0.40 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.18 -0.00 0.00 0.11 -0.00 -0.00 0.05 -0.00 0.00 0.05 0.00 -0.00 0.11 -0.00 0.00 -0.18 0.00 -0.00 0.18 -0.00 -0.00 -0.11 0.00 0.00 -0.05 0.00 -0.00 -0.05 0.00 -0.00 -0.11 -0.00 0.00 0.18 0.00 -0.00 -0.36 -0.00 0.00 0.26 0.00 -0.00 0.26 -0.00 0.00 -0.36 0.00 -0.00 0.36 -0.00 0.00 -0.26 0.00 -0.00 -0.26 -0.00 0.00 0.36 -0.00 0.00 -0.10 0.00 0.00 0.10 0.22 0.03 0.00 0.00 0.25 -0.00 -0.16 0.03 -0.00 -0.16 -0.03 0.00 0.00 -0.25 -0.00 0.22 -0.03 -0.00 0.22 0.03 -0.00 0.00 0.25 0.00 -0.16 0.03 0.00 -0.16 -0.03 -0.00 0.00 -0.25 0.00 0.22 -0.03 0.00 0.09 -0.19 0.00 0.01 0.25 0.00 0.01 -0.25 0.00 0.09 0.19 -0.00 0.09 -0.19 -0.00 0.01 0.25 -0.00 0.01 -0.25 -0.00 0.09 0.19 -0.00 -0.11 -0.00 -0.00 -0.11 0.00 0.00 -0.11 -0.02 0.00 0.02 -0.24 0.00 0.17 0.03 -0.00 -0.17 0.03 -0.00 -0.02 -0.24 0.00 0.11 -0.02 -0.00 0.11 0.02 0.00 -0.02 0.24 -0.00 -0.17 -0.03 -0.00 0.17 -0.03 -0.00 0.02 0.24 -0.00 -0.11 0.02 -0.00 -0.00 0.15 0.00 0.02 -0.24 0.00 -0.02 -0.24 0.00 0.00 0.15 -0.00 0.00 -0.15 0.00 -0.02 0.24 0.00 0.02 0.24 0.00 -0.00 -0.15 0.00 -0.00 0.38 0.00 -0.00 -0.38 0.00 0.20 -0.09 0.00 0.17 -0.07 0.00 0.10 0.04 -0.00 -0.10 0.04 0.00 -0.17 -0.07 -0.00 -0.20 -0.09 0.00 0.20 -0.09 -0.00 0.17 -0.07 -0.00 0.10 0.04 -0.00 -0.10 0.04 -0.00 -0.17 -0.07 -0.00 -0.20 -0.09 -0.00 0.33 0.13 0.00 0.07 -0.07 0.00 -0.07 -0.07 -0.00 -0.33 0.13 0.00 0.33 0.13 -0.00 0.07 -0.07 -0.00 -0.07 -0.07 0.00 -0.33 0.13 0.00 -0.00 0.19 -0.00 -0.00 0.19 0.00 -0.00 0.00 -0.08 -0.00 -0.00 0.06 0.00 -0.00 -0.25 0.00 -0.00 0.25 0.00 -0.00 -0.06 0.00 -0.00 0.08 -0.00 0.00 -0.08 -0.00 0.00 0.06 -0.00 0.00 -0.25 -0.00 0.00 0.25 0.00 0.00 -0.06 0.00 0.00 0.08 -0.00 0.00 -0.01 -0.00 0.00 0.42 -0.00 0.00 -0.42 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.42 0.00 -0.00 -0.42 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.08 0.22 -0.00 -0.05 0.14 -0.00 0.05 0.14 0.00 0.08 0.22 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.08 -0.22 -0.00 0.05 -0.14 -0.00 -0.05 -0.14 0.00 -0.08 -0.22 0.00 0.01 -0.01 -0.00 -0.09 -0.15 0.00 -0.21 0.23 0.00 0.21 0.23 -0.00 0.09 -0.15 0.00 0.09 0.15 0.00 0.21 -0.23 0.00 -0.21 -0.23 0.00 -0.09 0.15 0.00 -0.00 0.30 -0.00 0.00 -0.30 0.00 -0.00 -0.00 -0.05 0.00 -0.00 -0.02 -0.00 -0.00 0.03 0.00 0.00 -0.03 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 -0.03 0.00 0.00 0.03 0.00 -0.00 -0.02 0.00 -0.00 -0.05 -0.00 0.00 0.44 -0.00 0.00 0.23 -0.00 0.00 -0.23 -0.00 0.00 -0.44 -0.00 0.00 -0.44 -0.00 0.00 -0.23 -0.00 0.00 0.23 -0.00 0.00 0.44 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.00 -0.02 -0.00 -0.00 0.04 -0.00 -0.00 0.04 -0.00 -0.00 -0.02 -0.00 0.00 -0.06 -0.00 0.00 -0.06 -0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 -0.00 -0.06 -0.00 0.00 0.44 -0.00 0.00 0.23 0.00 -0.00 0.23 0.00 -0.00 0.44 0.00 -0.00 0.44 0.00 -0.00 0.23 -0.00 0.00 0.23 -0.00 0.00 0.44 0.00 -0.00 -0.03 -0.00 0.00 -0.03 0.00 -0.00 -0.06 -0.00 -0.00 0.03 0.00 -0.00 -0.27 -0.00 0.00 -0.27 -0.00 0.00 0.03 -0.00 0.00 -0.06 0.00 -0.00 0.06 0.00 -0.00 -0.03 0.00 -0.00 0.27 -0.00 0.00 0.27 -0.00 -0.00 -0.03 -0.00 -0.00 0.06 0.00 0.00 0.07 -0.00 0.00 0.40 0.00 0.00 0.40 0.00 -0.00 0.07 0.00 0.00 -0.07 -0.00 -0.00 -0.40 0.00 -0.00 -0.40 -0.00 0.00 -0.07 -0.00 0.00 0.13 -0.00 -0.00 -0.13 -0.13 0.00 -0.00 -0.05 0.19 0.00 0.09 0.15 -0.00 0.09 -0.15 -0.00 -0.05 -0.19 0.00 -0.13 -0.00 0.00 -0.13 0.00 0.00 -0.05 0.19 0.00 0.09 0.15 0.00 0.09 -0.15 0.00 -0.05 -0.19 -0.00 -0.13 -0.00 -0.00 -0.19 -0.07 -0.00 -0.24 0.21 -0.00 -0.24 -0.21 -0.00 -0.19 0.07 -0.00 -0.19 -0.07 0.00 -0.24 0.21 0.00 -0.24 -0.21 0.00 -0.19 0.07 0.00 0.20 -0.00 0.00 0.20 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.09 0.00 0.00 0.05 0.00 -0.00 0.05 -0.00 -0.00 -0.09 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.09 0.00 0.00 -0.05 0.00 -0.00 -0.05 -0.00 -0.00 0.09 0.00 0.00 0.01 -0.00 0.00 0.18 0.00 0.00 0.46 -0.00 -0.00 0.46 0.00 -0.00 0.18 -0.00 0.00 -0.18 -0.00 0.00 -0.46 0.00 -0.00 -0.46 0.00 -0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.09 -0.00 0.00 0.05 0.00 -0.00 -0.05 0.00 -0.00 0.09 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.09 0.00 -0.00 0.05 -0.00 -0.00 -0.05 -0.00 -0.00 0.09 0.00 0.00 0.02 -0.00 0.00 0.20 -0.00 0.00 0.45 -0.00 0.00 -0.45 -0.00 0.00 -0.20 0.00 -0.00 0.20 0.00 -0.00 0.45 0.00 -0.00 -0.45 0.00 -0.00 -0.20 0.00 0.00 0.00 0.00 0.00 -0.00 -0.15 0.12 -0.00 -0.00 -0.20 0.00 0.01 -0.06 -0.00 -0.01 -0.06 -0.00 0.00 -0.20 0.00 0.15 0.12 -0.00 -0.15 0.12 0.00 -0.00 -0.20 -0.00 0.01 -0.06 0.00 -0.01 -0.06 0.00 0.00 -0.20 -0.00 0.15 0.12 0.00 -0.15 0.11 -0.00 0.25 -0.20 -0.00 -0.25 -0.20 -0.00 0.15 0.11 0.00 -0.15 0.11 0.00 0.25 -0.20 0.00 -0.25 -0.20 0.00 0.15 0.11 0.00 -0.00 0.25 0.00 0.00 0.25 -0.00 -0.23 0.09 -0.00 -0.02 -0.13 0.00 0.06 -0.01 -0.00 0.06 0.01 -0.00 -0.02 0.13 0.00 -0.23 -0.09 0.00 0.23 -0.09 -0.00 0.02 0.13 0.00 -0.06 0.01 -0.00 -0.06 -0.01 -0.00 0.02 -0.13 0.00 0.23 0.09 -0.00 -0.32 -0.07 0.00 0.14 -0.12 -0.00 0.14 0.12 -0.00 -0.32 0.07 0.00 0.32 0.07 -0.00 -0.14 0.12 -0.00 -0.14 -0.12 -0.00 0.32 -0.07 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 -0.00 0.00 0.05 0.00 -0.00 -0.08 -0.00 0.00 0.03 0.00 -0.00 0.03 -0.00 0.00 -0.08 -0.00 -0.00 0.05 0.00 -0.00 0.05 -0.00 0.00 -0.08 0.00 -0.00 0.03 -0.00 0.00 0.03 0.00 -0.00 -0.08 0.00 0.00 0.05 -0.00 -0.00 -0.24 -0.00 0.00 0.43 0.00 -0.00 0.43 -0.00 0.00 -0.24 -0.00 0.00 -0.24 0.00 -0.00 0.43 -0.00 0.00 0.43 0.00 -0.00 -0.24 0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.05 -0.00 0.00 0.08 0.00 -0.00 -0.03 -0.00 -0.00 0.03 -0.00 -0.00 -0.08 0.00 0.00 0.05 -0.00 0.00 0.05 -0.00 -0.00 -0.08 0.00 -0.00 0.03 0.00 -0.00 -0.03 -0.00 0.00 0.08 -0.00 -0.00 -0.05 0.00 0.00 0.24 0.00 -0.00 -0.43 0.00 -0.00 0.43 -0.00 0.00 -0.24 -0.00 0.00 -0.24 0.00 -0.00 0.43 0.00 -0.00 -0.43 -0.00 0.00 0.24 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 -0.08 0.00 -0.00 0.08 -0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.00 0.08 -0.00 0.00 0.47 0.00 -0.00 -0.16 -0.00 0.00 -0.16 0.00 -0.00 0.47 -0.00 0.00 -0.47 0.00 -0.00 0.16 0.00 0.00 0.16 0.00 -0.00 -0.47 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.00 0.08 -0.00 0.00 -0.08 0.00 -0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.08 -0.00 0.00 0.46 0.00 -0.00 -0.18 0.00 -0.00 0.18 -0.00 0.00 -0.46 0.00 -0.00 0.46 -0.00 0.00 -0.18 -0.00 0.00 0.18 0.00 -0.00 -0.46 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.03 -0.00 0.09 0.06 0.00 0.03 -0.01 -0.00 0.03 0.01 -0.00 0.09 -0.06 -0.00 -0.09 -0.03 0.00 -0.09 0.03 0.00 0.09 0.06 -0.00 0.03 -0.01 0.00 0.03 0.01 0.00 0.09 -0.06 0.00 -0.09 -0.03 -0.00 -0.08 0.06 -0.00 0.46 0.06 0.00 0.46 -0.06 -0.00 -0.08 -0.06 -0.00 -0.08 0.06 0.00 0.46 0.06 -0.00 0.46 -0.06 0.00 -0.08 -0.06 0.00 -0.11 0.00 -0.00 -0.11 -0.00 -0.00 -0.11 0.07 -0.00 0.07 0.08 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.07 0.08 0.00 0.11 0.07 0.00 0.11 -0.07 -0.00 -0.07 -0.08 0.00 -0.04 -0.00 0.00 0.04 -0.00 0.00 0.07 -0.08 0.00 -0.11 -0.07 -0.00 -0.07 0.16 -0.00 0.42 0.08 0.00 -0.42 0.08 0.00 0.07 0.16 0.00 0.07 -0.16 -0.00 -0.42 -0.08 0.00 0.42 -0.08 0.00 -0.07 -0.16 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 0.06 -0.00 -0.06 -0.10 0.00 0.04 0.05 0.00 0.04 -0.05 -0.00 -0.06 0.10 0.00 0.03 -0.06 -0.00 -0.03 -0.06 0.00 0.06 0.10 -0.00 -0.04 -0.05 -0.00 -0.04 0.05 -0.00 0.06 -0.10 0.00 -0.03 0.06 -0.00 0.18 0.30 0.00 -0.31 -0.10 -0.00 -0.31 0.10 0.00 0.18 -0.30 -0.00 -0.18 -0.30 -0.00 0.31 0.10 -0.00 0.31 -0.10 0.00 -0.18 0.30 -0.00 -0.03 0.00 -0.00 0.03 0.00 0.00 -0.03 -0.04 0.00 0.06 0.07 -0.00 -0.00 -0.04 0.00 0.00 -0.04 -0.00 -0.06 0.07 0.00 0.03 -0.04 -0.00 -0.03 -0.04 0.00 0.06 0.07 -0.00 -0.00 -0.04 0.00 0.00 -0.04 0.00 -0.06 0.07 -0.00 0.03 -0.04 0.00 -0.17 -0.29 -0.00 0.35 0.07 0.00 -0.35 0.07 0.00 0.17 -0.29 -0.00 -0.17 -0.29 -0.00 0.35 0.07 -0.00 -0.35 0.07 -0.00 0.17 -0.29 0.00 -0.00 0.05 0.00 -0.00 0.05 -0.00 -0.01 0.13 -0.00 -0.04 0.02 -0.00 -0.07 -0.08 -0.00 -0.07 0.08 0.00 -0.04 -0.02 -0.00 -0.01 -0.13 -0.00 -0.01 0.13 0.00 -0.04 0.02 0.00 -0.07 -0.08 -0.00 -0.07 0.08 -0.00 -0.04 -0.02 0.00 -0.01 -0.13 0.00 0.12 0.38 -0.00 0.21 0.02 -0.00 0.21 -0.02 -0.00 0.12 -0.38 -0.00 0.12 0.38 0.00 0.21 0.02 -0.00 0.21 -0.02 0.00 0.12 -0.38 0.00 0.16 -0.00 0.00 0.16 -0.00 0.00 0.04 0.02 0.00 -0.03 -0.03 0.00 -0.14 -0.08 -0.00 0.14 -0.08 -0.00 0.03 -0.03 -0.00 -0.04 0.02 0.00 -0.04 -0.02 0.00 0.03 0.03 -0.00 0.14 0.08 -0.00 -0.14 0.08 -0.00 -0.03 0.03 -0.00 0.04 -0.02 0.00 -0.04 -0.11 0.00 0.45 -0.05 0.00 -0.45 -0.05 0.00 0.04 -0.11 -0.00 0.04 0.11 0.00 -0.45 0.05 0.00 0.45 0.05 0.00 -0.04 0.11 -0.00 -0.00 0.10 0.00 0.00 -0.10 0.00 -0.02 -0.05 0.00 0.01 0.00 -0.00 0.04 0.01 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 0.02 -0.05 -0.00 0.02 0.05 0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.00 0.04 -0.01 0.00 0.01 -0.00 0.00 -0.02 0.05 -0.00 -0.24 -0.42 0.00 0.10 -0.00 0.00 -0.10 -0.00 0.00 0.24 -0.42 -0.00 0.24 0.42 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.24 0.42 -0.00 0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 0.02 0.01 0.00 0.02 0.04 0.00 0.02 -0.04 -0.00 0.02 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.02 0.00 0.02 0.01 -0.00 0.02 0.04 0.00 0.02 -0.04 0.00 0.02 -0.01 0.00 -0.00 -0.02 0.00 0.21 0.39 -0.00 -0.22 0.01 -0.00 -0.22 -0.01 0.00 0.21 -0.39 -0.00 0.21 0.39 0.00 -0.22 0.01 0.00 -0.22 -0.01 -0.00 0.21 -0.39 0.00 -0.07 -0.00 -0.00 -0.07 0.00 0.00 0.01 -0.01 0.00 0.02 -0.06 0.00 -0.18 0.08 -0.00 -0.18 -0.08 0.00 0.02 0.06 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.06 0.00 0.18 -0.08 -0.00 0.18 0.08 0.00 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.15 0.22 -0.00 0.36 -0.08 0.00 0.36 0.08 -0.00 0.15 -0.22 -0.00 -0.15 -0.22 -0.00 -0.36 0.08 0.00 -0.36 -0.08 -0.00 -0.15 0.22 -0.00 0.06 -0.00 0.00 -0.06 -0.00 0.00 -0.10 0.02 -0.00 0.10 -0.08 0.00 0.23 0.19 0.00 -0.23 0.19 0.00 -0.10 -0.08 0.00 0.10 0.02 -0.00 -0.10 0.02 0.00 0.10 -0.08 -0.00 0.23 0.19 -0.00 -0.23 0.19 -0.00 -0.10 -0.08 -0.00 0.10 0.02 0.00 -0.24 -0.21 -0.00 0.06 -0.08 0.00 -0.06 -0.08 -0.00 0.24 -0.21 -0.00 -0.24 -0.21 0.00 0.06 -0.08 -0.00 -0.06 -0.08 0.00 0.24 -0.21 0.00 -0.00 -0.19 -0.00 -0.00 -0.19 0.00 0.00 0.01 0.00 -0.00 0.04 -0.00 -0.10 -0.11 -0.00 -0.10 0.11 0.00 -0.00 -0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.00 0.10 0.11 -0.00 0.10 -0.11 0.00 0.00 0.04 -0.00 -0.00 0.01 -0.00 0.05 0.09 -0.00 -0.45 0.05 -0.00 -0.45 -0.05 0.00 0.05 -0.09 -0.00 -0.05 -0.09 -0.00 0.45 -0.05 -0.00 0.45 0.05 0.00 -0.05 0.09 -0.00 0.14 0.00 0.00 -0.14 0.00 -0.00 -0.01 0.03 -0.00 0.03 0.03 -0.00 0.06 -0.07 0.00 -0.06 -0.07 -0.00 -0.03 0.03 0.00 0.01 0.03 0.00 -0.01 0.03 0.00 0.03 0.03 -0.00 0.06 -0.07 -0.00 -0.06 -0.07 0.00 -0.03 0.03 -0.00 0.01 0.03 -0.00 -0.12 -0.17 0.00 -0.44 0.04 -0.00 0.44 0.04 -0.00 0.12 -0.17 -0.00 -0.12 -0.17 -0.00 -0.44 0.04 0.00 0.44 0.04 0.00 0.12 -0.17 0.00 -0.00 0.05 0.00 -0.00 0.05 -0.00 0.01 0.12 -0.00 -0.05 0.06 -0.00 0.14 -0.17 0.00 0.14 0.17 0.00 -0.05 -0.06 -0.00 0.01 -0.12 -0.00 0.01 0.12 0.00 -0.05 0.06 0.00 0.14 -0.17 -0.00 0.14 0.17 -0.00 -0.05 -0.06 0.00 0.01 -0.12 0.00 -0.17 -0.15 -0.00 -0.34 0.07 -0.00 -0.34 -0.07 0.00 -0.17 0.15 0.00 -0.17 -0.15 -0.00 -0.34 0.07 0.00 -0.34 -0.07 -0.00 -0.17 0.15 -0.00 -0.10 -0.00 -0.00 -0.10 -0.00 0.00 -0.04 -0.18 0.00 0.10 -0.05 0.00 -0.13 0.23 -0.00 0.13 0.23 0.00 -0.10 -0.05 -0.00 0.04 -0.18 -0.00 0.04 0.18 0.00 -0.10 0.05 0.00 0.13 -0.23 -0.00 -0.13 -0.23 0.00 0.10 0.05 -0.00 -0.04 0.18 -0.00 0.17 0.16 0.00 0.27 -0.06 0.00 -0.27 -0.06 0.00 -0.17 0.16 0.00 -0.17 -0.16 -0.00 -0.27 0.06 0.00 0.27 0.06 0.00 0.17 -0.16 0.00 -0.00 -0.04 0.00 0.00 0.04 -0.00 0.03 0.06 -0.00 0.08 -0.05 0.00 -0.05 0.05 -0.00 -0.05 -0.05 0.00 0.08 0.05 0.00 0.03 -0.06 -0.00 -0.03 -0.06 -0.00 -0.08 0.05 0.00 0.05 -0.05 -0.00 0.05 0.05 0.00 -0.08 -0.05 -0.00 -0.03 0.06 -0.00 -0.21 -0.36 0.00 -0.22 -0.06 -0.00 -0.22 0.06 0.00 -0.21 0.36 0.00 0.21 0.36 0.00 0.22 0.06 -0.00 0.22 -0.06 0.00 0.21 -0.36 0.00 -0.04 0.00 -0.00 0.04 -0.00 -0.00 -0.07 -0.06 -0.00 0.17 0.03 0.00 -0.10 -0.10 -0.00 -0.10 0.10 0.00 0.17 -0.03 -0.00 -0.07 0.06 0.00 -0.07 -0.06 0.00 0.17 0.03 -0.00 -0.10 -0.10 0.00 -0.10 0.10 -0.00 0.17 -0.03 0.00 -0.07 0.06 -0.00 -0.05 -0.02 0.00 -0.43 0.04 -0.00 -0.43 -0.04 0.00 -0.05 0.02 0.00 -0.05 -0.02 0.00 -0.43 0.04 0.00 -0.43 -0.04 -0.00 -0.05 0.02 -0.00 0.06 -0.00 0.00 0.06 0.00 -0.00 -0.10 -0.07 -0.00 0.01 0.06 -0.00 0.06 -0.03 0.00 -0.06 -0.03 -0.00 -0.01 0.06 0.00 0.10 -0.07 -0.00 -0.10 -0.07 0.00 0.01 0.06 0.00 0.06 -0.03 -0.00 -0.06 -0.03 0.00 -0.01 0.06 -0.00 0.10 -0.07 0.00 0.19 0.43 -0.00 -0.00 0.07 -0.00 0.00 0.07 0.00 -0.19 0.43 0.00 0.19 0.43 0.00 -0.00 0.07 0.00 0.00 0.07 -0.00 -0.19 0.43 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.06 0.00 -0.00 0.17 0.01 0.00 -0.09 -0.08 -0.00 0.09 -0.08 -0.00 -0.17 0.01 0.00 0.06 0.00 -0.00 0.06 -0.00 -0.00 -0.17 -0.01 0.00 0.09 0.08 -0.00 -0.09 0.08 -0.00 0.17 -0.01 0.00 -0.06 -0.00 -0.00 -0.13 -0.10 0.00 -0.42 0.02 -0.00 0.42 0.02 -0.00 0.13 -0.10 -0.00 0.13 0.10 -0.00 0.42 -0.02 -0.00 -0.42 -0.02 -0.00 -0.13 0.10 -0.00 -0.00 0.05 0.00 0.00 -0.05 0.00 -0.15 -0.07 -0.00 0.16 0.02 0.00 -0.00 0.04 -0.00 -0.00 -0.04 0.00 0.16 -0.02 -0.00 -0.15 0.07 0.00 0.15 0.07 -0.00 -0.16 -0.02 0.00 0.00 -0.04 -0.00 0.00 0.04 0.00 -0.16 0.02 -0.00 0.15 -0.07 0.00 0.08 0.34 -0.00 -0.26 0.04 -0.00 -0.26 -0.04 0.00 0.08 -0.34 -0.00 -0.08 -0.34 -0.00 0.26 -0.04 -0.00 0.26 0.04 0.00 -0.08 0.34 -0.00 -0.10 -0.00 -0.00 0.10 0.00 -0.00 -0.10 -0.02 -0.00 0.23 -0.03 0.00 -0.21 0.06 -0.00 0.21 0.06 0.00 -0.23 -0.02 0.00 0.10 -0.02 -0.00 -0.10 -0.02 0.00 0.23 -0.03 -0.00 -0.21 0.06 0.00 0.21 0.06 0.00 -0.23 -0.02 -0.00 0.10 -0.02 0.00 -0.04 0.09 -0.00 -0.36 -0.02 -0.00 0.36 -0.02 -0.00 0.04 0.09 0.00 -0.04 0.09 0.00 -0.36 -0.02 0.00 0.36 -0.02 0.00 0.04 0.09 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 0.00 0.01 0.20 -0.00 0.09 -0.08 0.00 -0.05 0.12 -0.00 -0.05 -0.12 -0.00 0.09 0.08 0.00 0.01 -0.20 -0.00 0.01 0.20 0.00 0.09 -0.08 -0.00 -0.05 0.12 0.00 -0.05 -0.12 0.00 0.09 0.08 -0.00 0.01 -0.20 0.00 -0.27 -0.24 -0.00 -0.19 -0.08 -0.00 -0.19 0.08 0.00 -0.27 0.24 0.00 -0.27 -0.24 0.00 -0.19 -0.08 0.00 -0.19 0.08 -0.00 -0.27 0.24 -0.00 -0.02 0.00 -0.00 -0.02 0.00 0.00 0.05 0.25 -0.00 0.03 -0.10 0.00 -0.05 0.17 -0.00 0.05 0.17 0.00 -0.03 -0.10 -0.00 -0.05 0.25 0.00 -0.05 -0.25 -0.00 -0.03 0.10 0.00 0.05 -0.17 -0.00 -0.05 -0.17 0.00 0.03 0.10 -0.00 0.05 -0.25 0.00 -0.26 -0.23 -0.00 -0.09 -0.11 -0.00 0.09 -0.11 -0.00 0.26 -0.23 -0.00 0.26 0.23 -0.00 0.09 0.11 0.00 -0.09 0.11 -0.00 -0.26 0.23 -0.00 0.00 -0.05 -0.00 -0.00 0.05 -0.00 0.03 -0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.02 -0.00 -0.03 0.02 0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.03 -0.02 -0.00 -0.40 0.23 -0.00 -0.00 -0.19 0.00 -0.00 0.19 0.00 -0.40 -0.23 0.00 0.40 -0.23 -0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.40 0.23 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.02 -0.00 -0.03 0.02 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.03 0.02 0.00 0.40 -0.23 0.00 0.00 0.19 -0.00 -0.00 0.19 0.00 -0.40 -0.23 0.00 0.40 -0.23 -0.00 0.00 0.19 0.00 -0.00 0.19 -0.00 -0.40 -0.23 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.02 0.02 -0.00 0.02 -0.02 -0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 0.02 0.02 0.00 -0.28 0.17 -0.00 -0.00 -0.38 0.00 -0.00 0.38 0.00 -0.28 -0.17 0.00 -0.28 0.17 0.00 -0.00 -0.38 -0.00 -0.00 0.38 -0.00 -0.28 -0.17 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.02 0.02 -0.00 0.02 -0.02 -0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.02 -0.02 -0.00 0.28 -0.17 0.00 0.00 0.38 -0.00 -0.00 0.37 0.00 -0.28 -0.17 0.00 -0.28 0.17 0.00 -0.00 -0.37 -0.00 0.00 -0.38 0.00 0.28 0.17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.02 0.01 0.00 0.17 -0.09 0.00 -0.01 -0.46 0.00 -0.01 0.46 0.00 0.17 0.10 -0.00 -0.17 0.10 0.00 0.01 0.46 0.00 0.01 -0.46 0.00 -0.17 -0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.00 -0.02 -0.01 -0.00 -0.17 0.09 -0.00 0.01 0.46 -0.00 -0.01 0.46 0.00 0.16 0.09 -0.00 -0.16 0.09 0.00 0.01 0.46 0.00 -0.01 0.46 -0.00 0.17 0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.03 -0.02 0.00 -0.03 0.02 0.00 0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.02 -0.00 0.32 -0.19 0.00 -0.01 -0.33 0.00 -0.01 0.33 0.00 0.32 0.19 -0.00 0.32 -0.19 -0.00 -0.01 -0.33 -0.00 -0.01 0.33 -0.00 0.32 0.19 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.03 0.02 -0.00 0.03 -0.02 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.02 -0.00 0.32 -0.19 0.00 -0.01 -0.33 0.00 0.01 -0.33 -0.00 -0.32 -0.19 0.00 -0.32 0.19 0.00 0.01 0.33 0.00 -0.01 0.33 -0.00 0.32 0.19 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 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 21 22 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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 1.00783 1.00783 14.00307 14.00307 180.06875 827.43007 3817.93319 4645.36325 1.0 -0.0 -0.0 0.0 1.0 0.0 0.0 -0.0 1.0 asymmetric 1 0.10468 0.02269 0.01865 2.18114 0.47270 0.38850 437330.5 122.50 161.13 351.78 355.73 359.93 523.14 594.73 619.36 645.14 648.35 742.12 754.45 797.15 862.75 867.35 980.08 1033.72 1063.36 1081.40 1093.49 1102.82 1203.64 1258.37 1268.06 1282.06 1322.92 1341.41 1344.67 1395.99 1397.37 1480.96 1506.21 1542.99 1591.56 1609.06 1697.73 1707.81 1718.14 1752.12 1805.90 1859.65 1874.12 1991.40 2043.43 2067.17 2114.76 2124.69 2163.73 2181.67 2273.52 2278.49 2343.12 4591.14 4591.67 4607.89 4608.10 4619.07 4619.42 4627.93 4629.10 0.166570 0.176088 0.177032 0.130639 -571.382430 -571.372913 -571.371969 -571.418362 110.497 40.424 97.642 0.000 0.000 2.183 0.889 2.981 41.471 0.889 2.981 31.063 108.719 34.462 22.925 1 0.601 1.959 3.769 2 0.607 1.940 3.234 3 0.660 1.772 1.770 4 0.661 1.767 1.750 5 0.663 1.762 1.729 6 0.737 1.547 1.107 7 0.777 1.441 0.915 8 0.792 1.404 0.857 9 0.807 1.364 0.801 10 0.809 1.360 0.794 11 0.871 1.215 0.620 12 0.879 1.196 0.600 13 0.909 1.131 0.536 14 0.958 1.033 0.450 15 0.961 1.026 0.445 0.813381e-60 -60.089706 -138.361662 0.336729e+17 16.527280 38.055469 0.208174e-74 -74.681574 -171.960679 1 0.241688e+01 0.383254 0.882476 2 0.182799e+01 0.261974 0.603218 3 0.800302e+00 -0.096746 -0.222766 4 0.790417e+00 -0.102144 -0.235194 5 0.780125e+00 -0.107836 -0.248302 6 0.502888e+00 -0.298529 -0.687388 7 0.426933e+00 -0.369641 -0.851129 8 0.404609e+00 -0.392964 -0.904834 9 0.382948e+00 -0.416860 -0.959856 10 0.380359e+00 -0.419806 -0.966639 11 0.314142e+00 -0.502874 -1.157909 12 0.306587e+00 -0.513447 -1.182255 13 0.282144e+00 -0.549529 -1.265337 14 0.249107e+00 -0.603615 -1.389875 15 0.246969e+00 -0.607357 -1.398491 0.861812e+02 1.935412 4.456452 1 0.296805e+01 0.472472 1.087907 2 0.239514e+01 0.379331 0.873441 3 0.144365e+01 0.159463 0.367177 4 0.143529e+01 0.156938 0.361364 5 0.142660e+01 0.154303 0.355297 6 0.120915e+01 0.082481 0.189919 7 0.115747e+01 0.063511 0.146240 8 0.114320e+01 0.058123 0.133833 9 0.112980e+01 0.053002 0.122041 10 0.112823e+01 0.052398 0.120650 11 0.109050e+01 0.037624 0.086633 12 0.108651e+01 0.036034 0.082972 13 0.107411e+01 0.031050 0.071495 14 0.105862e+01 0.024739 0.056964 15 0.105767e+01 0.024349 0.056067 0.300000e+01 0.477121 1.098612 0.949755e+08 7.977611 18.369129 0.137131e+07 6.137135 14.131276 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 -0.0001 0.0001 -58.4047 -77.6148 -82.3498 0.0000 -0.0001 0.0001 14.3851 -4.8251 -9.5600 0.0000 -0.0001 0.0001 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0015 -0.0000 -0.0000 -0.0005 0.0010 -2568.0661 -691.1360 -82.4953 0.0002 -0.0022 0.0001 0.0002 -0.0001 0.0000 -528.3815 -554.6043 -139.9340 0.0009 -0.0002 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)|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) 0 3-A -571.5490005 2.024172 0. 2.00035 9.882E-9 9.948E-5 0.1665704 0.1760877 7.026716,0.0808116,-7.1075276,6.2397438,0.0333438,0.0026721 C01 [X(C12H8N2)] -0.0000002 0. -0.0000437 0.2856533 0.1125833 0.0010714 0.7921992 0.3061625 0.0017043 -0.0007449 -0.0007013 -0.1029312 -0.1759574 -0.0831916 -0.0000822 -0.5281012 0.019349 -0.0021661 0.0011257 -0.0005793 -0.090063 -0.4727133 -0.3133236 -0.0012886 -0.3777105 -0.2372424 -0.0003593 -0.0010822 -0.000109 0.1277689 -0.5865768 -0.3143235 -0.0016881 -0.2499351 -0.1233652 -0.0002112 -0.0018493 -0.0004219 0.1277666 -0.2866263 -0.4665144 0.0005781 -0.0216055 0.1300046 -0.0006794 -0.000644 -0.0022689 -0.0900647 0.685799 0.5694814 0.001255 -0.1101376 -0.0939785 -0.0004123 0.003131 0.0020231 -0.1029246 0.2856532 0.1125832 0.0010867 0.7921986 0.3061621 0.0017022 -0.0007528 -0.0007052 -0.1029313 -0.1759558 -0.0831911 -0.0000764 -0.5281012 0.0193487 -0.0021736 0.0011176 -0.0006015 -0.090063 -0.4727148 -0.3133242 -0.0012761 -0.3777114 -0.2372422 -0.0003412 -0.0011455 -0.0001449 0.1277688 -0.5865758 -0.3143233 -0.0016804 -0.2499346 -0.1233645 -0.0002042 -0.0018651 -0.0004489 0.1277668 -0.2866274 -0.4665156 0.0005527 -0.0216056 0.1300051 -0.0006643 -0.0006361 -0.0022359 -0.0900649 0.6857994 0.5694821 0.0012563 -0.1101379 -0.0939792 -0.0004205 0.0030537 0.00197 -0.1029248 -0.124607 -0.0271196 -0.0007727 0.004799 0.0737838 0.0001288 -0.0008641 0.0000144 0.1151294 0.0422296 0.0210693 -0.0002783 0.06481 -0.0282721 0.0005882 -0.0003961 0.000434 0.104966 0.0248991 0.0744563 -0.0004895 0.0307158 -0.0109413 0.0004262 -0.000372 0.0005799 0.1049659 0.0173741 -0.0742287 -0.0001479 -0.1061465 -0.0681993 0.0001198 -0.0000655 0.0002297 0.1151317 -0.124607 -0.0271195 -0.000786 0.0047998 0.0737838 0.0001296 -0.000872 0.0000161 0.1151294 0.0422295 0.0210694 -0.0002817 0.06481 -0.0282721 0.0005937 -0.0004043 0.0004339 0.104966 0.0248992 0.074456 -0.000482 0.030716 -0.0109418 0.0004197 -0.0003573 0.0005797 0.1049659 0.0173744 -0.0742282 -0.0001439 -0.1061468 -0.0681998 0.0001206 -0.0000567 0.000233 0.1151316 0.5905258 0.5011112 0.0018367 0.5011124 0.0326995 0.0008523 0.0018116 0.0008301 -0.3097448 0.5905251 0.501111 0.0018369 0.501113 0.0326994 0.0008467 0.0018686 0.000873 -0.3097448 284.1917769|85.3402286|189.1943464|0.6187017|-0.0881237|44.820396 -0.000022771 -0.000197941 0.000001381 0.000011808 0.000085858 -0.000000735 -0.000014304 -0.000252383 0.000003203 0.000228960 -0.000109625 0.000001282 -0.000081689 0.000030770 -0.000000025 0.000184197 -0.000076027 0.000000192 0.000022942 0.000198601 0.000000135 -0.000011662 -0.000086037 0.000000844 0.000014300 0.000252334 -0.000001644 -0.000228490 0.000109441 -0.000002170 0.000081493 -0.000030740 -0.000000078 -0.000184278 0.000076373 -0.000000568 0.000006519 0.000007442 -0.000001002 0.000054389 0.000018358 0.000000671 -0.000042482 -0.000038461 -0.000000493 -0.000009437 -0.000002138 0.000000225 -0.000006415 -0.000007785 0.000000070 -0.000054417 -0.000018482 -0.000000015 0.000042309 0.000038549 -0.000000330 0.000009750 0.000002085 0.000000537 -0.000158640 0.000267856 -0.000002596 0.000157919 -0.000268047 0.000001115 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6308,1.7064,-.002;.9319,.4764,-.0011;-.4683,.4381,-.0059;-2.4658,-.7361,-.0098;-3.1802,-1.941,-.0091;-4.5949,-1.9535,-.0141;-5.2957,-.7615,-.0199;-4.5967,.4686,-.0207;-3.1965,.5069,-.0158;-1.199,1.6811,-.0119;-.4846,2.8859,-.0126;.9301,2.8985,-.0076;2.7162,1.7053,.0019;1.4626,-.4703,.0033;-2.6111,-2.8651,-.0045;-5.1217,-2.9025,-.0134;-6.381,-.7603,-.0238;-5.1274,1.4153,-.0252;-1.0537,3.8101,-.0171;1.4569,3.8474,-.0084;-1.0969,-.7787,-.0048;-2.5679,1.7236,-.0168; Gaussian 16 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C12H8N2)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6308,1.7064,-.002;.9319,.4764,-.0011;-.4683,.4381,-.0059;-2.4658,-.7361,-.0098;-3.1802,-1.941,-.0091;-4.5949,-1.9535,-.0141;-5.2957,-.7615,-.0199;-4.5967,.4686,-.0207;-3.1965,.5069,-.0158;-1.199,1.6811,-.0119;-.4846,2.8859,-.0126;.9301,2.8985,-.0076;2.7162,1.7053,.0019;1.4626,-.4703,.0033;-2.6111,-2.8651,-.0045;-5.1217,-2.9025,-.0134;-6.381,-.7603,-.0238;-5.1274,1.4153,-.0252;-1.0537,3.8101,-.0171;1.4569,3.8474,-.0084;-1.0969,-.7787,-.0048;-2.5679,1.7236,-.0168; chk=phenazine.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.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 48 46 776.0514795858 22 22 22 1.00e+00 60 F 0.000000 1.414789 0.000000 2.452583 1.400706 0.000000 4.769538 3.607510 2.317042 0.000000 6.037335 4.769939 3.607508 1.400705 0.000000 7.221851 6.037336 4.769538 2.452583 1.414790 0.000000 7.353039 6.349361 4.974160 2.830006 2.422104 1.382768 0.000000 6.349361 5.528549 4.128472 2.447883 2.795088 2.422104 1.414790 0.000000 4.974159 4.128472 2.729042 1.441870 2.447883 2.830007 2.452583 1.400706 0.000000 2.830006 2.447883 1.441870 2.729043 4.128471 4.974160 4.769539 3.607510 2.317042 0.000000 2.422104 2.795088 2.447882 4.128471 5.528546 6.349360 6.037335 4.769939 3.607508 1.400704 0.000000 1.382768 2.422103 2.830005 4.974159 6.349359 7.353039 7.221851 6.037336 4.769537 2.452582 1.414790 0.000000 1.085400 2.166610 3.427413 5.728334 6.932726 8.175542 8.383052 7.416758 6.032971 3.915367 3.411713 2.148062 0.000000 2.183279 1.085348 2.133958 3.937360 4.870113 6.236432 6.764538 6.131602 4.760479 3.422445 3.880271 3.410660 2.510960 0.000000 6.236431 4.870113 3.937359 2.133957 1.085348 2.183280 3.410660 3.880272 3.422446 4.760478 6.131600 6.764537 7.019171 4.725432 0.000000 8.175543 6.932728 5.728334 3.427413 2.166612 1.085400 2.148061 3.411712 3.915368 6.032972 7.416757 8.383052 9.092046 7.019172 2.510962 0.000000 8.383052 7.416757 6.032971 3.915367 3.411714 2.148064 1.085400 2.166608 3.427412 5.728333 6.932725 8.175541 9.425504 7.849028 4.317801 2.484927 0.000000 6.764539 6.131602 4.760479 3.422445 3.880272 3.410661 2.183280 1.085348 2.133958 3.937360 4.870113 6.236432 7.849028 6.854502 4.965327 4.317799 2.510959 0.000000 3.410660 3.880271 3.422445 4.760479 6.131601 6.764539 6.236433 4.870116 3.937360 2.133957 1.085348 2.183278 4.317798 4.965327 6.854502 7.849029 7.019172 4.725435 0.000000 2.148062 3.411712 3.915366 6.032971 7.416755 8.383051 8.175541 6.932726 5.728332 3.427411 2.166610 1.085400 2.484926 4.317799 7.849026 9.425504 9.092043 7.019171 2.510958 0.000000 3.690025 2.385575 1.369540 1.369543 2.385576 3.690028 4.198810 3.715395 2.461889 2.461888 3.715392 4.198807 4.550817 2.577999 2.578000 4.550820 5.284207 4.588978 4.588977 5.284203 0.000000 4.198810 3.715395 2.461889 2.461888 3.715393 4.198809 3.690027 2.385576 1.369541 1.369542 2.385576 3.690027 5.284206 4.588978 4.588977 5.284205 4.550816 2.577999 2.578001 4.550817 2.902655 0.000000 C12H8N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6109,.6914,0;-2.385,1.3975,0;-1.1585,.7209,0;1.1585,.7209,0;2.385,1.3975,0;3.6109,.6914,0;3.6109,-.6914,-.0001;2.385,-1.3975,0;1.1585,-.7209,0;-1.1585,-.7209,0;-2.385,-1.3975,0;-3.6109,-.6914,0;-4.546,1.2425,-.0001;-2.3627,2.4827,-.0001;2.3627,2.4827,.0001;4.546,1.2425,0;4.546,-1.2425,-.0001;2.3627,-2.4827,-.0001;-2.3627,-2.4827,.0001;-4.546,-1.2425,0;0,1.4513,0;0,-1.4513,0; 2.1811405 0.4727011 0.3885038 12 -571.718589991 2.0244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H 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 1 1 14 14 -0.00289 0.01008 -0.01931 -0.01931 0.01008 -0.00289 -0.00289 0.01008 -0.01931 -0.01931 0.01008 -0.00289 -0.00165 -0.00346 -0.00346 -0.00165 -0.00165 -0.00346 -0.00346 -0.00165 0.04593 0.04593 -1.62238 5.66677 -10.85501 -10.85484 5.66655 -1.62208 -1.62238 5.66678 -10.85502 -10.85484 5.66654 -1.62208 -3.68783 -7.72258 -7.72245 -3.68802 -3.68782 -7.72258 -7.72245 -3.68802 7.41939 7.41938 -0.57891 2.02204 -3.87334 -3.87328 2.02197 -0.57880 -0.57891 2.02205 -3.87334 -3.87328 2.02196 -0.57880 -1.31591 -2.75561 -2.75556 -1.31598 -1.31590 -2.75561 -2.75556 -1.31598 2.64742 2.64742 -0.54117 1.89023 -3.62084 -3.62079 1.89016 -0.54107 -0.54117 1.89024 -3.62084 -3.62079 1.89015 -0.54107 -1.23013 -2.57597 -2.57593 -1.23019 -1.23012 -2.57597 -2.57593 -1.23019 2.47484 2.47484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.063130 -0.148715 0.043945 0.043944 -0.148713 -0.063133 -0.063130 -0.148715 0.043946 0.043944 -0.148713 -0.063134 0.009456 -0.014066 -0.014066 0.009456 0.009456 -0.014066 -0.014066 0.009456 -0.568124 -0.568124 -0.064773 -0.153609 0.021393 0.021391 -0.153607 -0.064777 -0.064773 -0.153609 0.021393 0.021391 -0.153606 -0.064777 -0.005664 0.019817 0.019817 -0.005665 -0.005664 0.019817 0.019817 -0.005665 -0.576929 -0.576929 0.127903 0.302324 -0.065338 -0.065335 0.302319 0.127911 0.127903 0.302324 -0.065339 -0.065335 0.302319 0.127911 -0.003792 -0.005752 -0.005752 -0.003792 -0.003792 -0.005752 -0.005752 -0.003792 1.145054 1.145053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.002499 0.001058 0.010790 -0.010790 -0.001058 -0.002499 0.002499 0.001058 0.010790 -0.010790 -0.001058 -0.002499 -0.009089 -0.000810 0.000810 0.009089 -0.009089 -0.000810 0.000810 0.009089 -0.000000 -0.000000 -0.000002 -0.000011 0.000003 -0.000001 0.000011 0.000005 0.000006 0.000020 -0.000003 0.000002 -0.000013 -0.000005 0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000040 0.000018 0.000002 0.000011 -0.000000 -0.000002 -0.000012 -0.000007 -0.000007 -0.000011 0.000001 0.000001 0.000015 0.000004 -0.000000 -0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000034 0.000038 PT15188.100S 2020-02-17T11:44:20.000 -14.32510 -14.32508 -10.21830 -10.21828 -10.21792 -10.21792 -10.19866 -10.19866 -10.19865 -10.19865 -10.19709 -10.19709 -10.19652 -10.19651 -0.97558 -0.91099 -0.87576 -0.84737 -0.77637 -0.76727 -0.74652 -0.70091 -0.64592 -0.62156 -0.61087 -0.57567 -0.55715 -0.50797 -0.49597 -0.48845 -0.47578 -0.45016 -0.44950 -0.44184 -0.43722 -0.39972 -0.39283 -0.39221 -0.37386 -0.36829 -0.36606 -0.34660 -0.31501 -0.28695 -0.27278 -0.26161 -0.24849 -0.16980 -0.03627 -0.03599 -0.01986 -0.00739 -0.00478 0.00853 0.01442 0.01600 0.01861 0.03654 0.03690 0.03966 0.05214 0.06084 0.06106 0.06108 0.07724 0.08607 0.08883 0.09359 0.09578 0.09833 0.09879 0.10663 0.10756 0.11163 0.11260 0.12007 0.12672 0.12689 0.12799 0.12938 0.13084 0.13122 0.14116 0.14344 0.14809 0.15383 0.16190 0.16766 0.16793 0.16955 0.17550 0.17980 0.18408 0.19998 0.20091 0.20515 0.21064 0.21774 0.22481 0.22506 0.22828 0.22921 0.22943 0.23475 0.24933 0.25460 0.25484 0.25645 0.27062 0.27253 0.27368 0.27489 0.27723 0.28255 0.28297 0.28577 0.29497 0.29530 0.29903 0.30162 0.30906 0.31316 0.31573 0.31614 0.32668 0.33000 0.33335 0.33857 0.35190 0.35215 0.35631 0.37395 0.37607 0.37721 0.38621 0.38712 0.39839 0.40330 0.40613 0.41145 0.41901 0.43165 0.43523 0.43683 0.44506 0.45618 0.46564 0.46772 0.47535 0.47871 0.48174 0.50094 0.51161 0.51188 0.51696 0.51750 0.51829 0.52208 0.53715 0.53715 0.54080 0.54612 0.54914 0.55344 0.56261 0.56750 0.56811 0.57899 0.58373 0.58743 0.59549 0.59940 0.60960 0.61422 0.62606 0.62737 0.63680 0.63791 0.63879 0.64535 0.64659 0.64756 0.65350 0.66407 0.67736 0.68128 0.68132 0.68657 0.69164 0.69768 0.69844 0.70008 0.70496 0.71539 0.72437 0.72538 0.72606 0.73650 0.73856 0.74056 0.75325 0.75364 0.75746 0.75891 0.76454 0.77671 0.79106 0.79165 0.81609 0.81697 0.81927 0.82337 0.82518 0.83157 0.83394 0.83567 0.86252 0.86701 0.87156 0.87436 0.88394 0.88826 0.89052 0.91907 0.93389 0.94004 0.94200 0.94472 0.95549 0.95919 0.96952 0.97052 0.97122 0.97787 0.98200 0.98967 0.99443 1.00587 1.03645 1.04962 1.06108 1.09073 1.09304 1.11076 1.12232 1.14000 1.14215 1.15372 1.16073 1.17922 1.18354 1.22588 1.24388 1.24405 1.26069 1.26826 1.26855 1.27415 1.28552 1.28620 1.29061 1.30243 1.31700 1.32815 1.34641 1.35135 1.35420 1.35618 1.35821 1.36182 1.36455 1.36552 1.39171 1.40599 1.40630 1.41139 1.41998 1.42348 1.44572 1.44703 1.44726 1.45332 1.46142 1.49571 1.50372 1.50827 1.51549 1.51732 1.51898 1.52929 1.53238 1.54438 1.55328 1.56053 1.56498 1.56581 1.58477 1.58695 1.58895 1.59476 1.62902 1.63261 1.63949 1.64653 1.65677 1.68147 1.70582 1.71627 1.72576 1.72639 1.73804 1.77150 1.77217 1.77422 1.80050 1.81020 1.81695 1.84915 1.88649 1.89924 1.91601 1.91829 1.93866 1.95762 1.95988 1.96135 1.97168 1.97335 1.97720 1.98433 1.99849 2.00579 2.01162 2.02332 2.02804 2.03035 2.03102 2.06616 2.07072 2.08297 2.08442 2.09008 2.12067 2.13712 2.16575 2.17095 2.18656 2.19485 2.24661 2.25244 2.29604 2.30902 2.31315 2.32691 2.32945 2.34893 2.35445 2.37693 2.39457 2.41814 2.42547 2.42752 2.44792 2.46098 2.51931 2.52750 2.54015 2.55725 2.55738 2.56826 2.57954 2.58993 2.59951 2.62084 2.64728 2.65806 2.66287 2.67768 2.68080 2.70532 2.73521 2.73906 2.74592 2.75123 2.76468 2.77744 2.78880 2.79154 2.79206 2.80155 2.81759 2.82057 2.82367 2.82378 2.83626 2.83807 2.86294 2.87929 2.89682 2.90205 2.90758 2.90981 2.91102 2.92495 2.94749 2.96720 2.97809 2.97824 2.98638 2.99710 3.01376 3.02328 3.02400 3.02499 3.03701 3.04814 3.05223 3.08875 3.09164 3.09885 3.09933 3.10557 3.10696 3.10750 3.12477 3.14782 3.14957 3.16982 3.17614 3.19781 3.22136 3.23276 3.24560 3.25489 3.27134 3.28899 3.29021 3.29329 3.29717 3.32800 3.34452 3.34761 3.36296 3.36938 3.37976 3.38763 3.40283 3.40560 3.41300 3.44940 3.45495 3.46502 3.49923 3.51255 3.55723 3.55868 3.56441 3.56475 3.57072 3.58686 3.59851 3.63738 3.64645 3.66161 3.66419 3.67898 3.71104 3.73450 3.73603 3.74035 3.75342 3.75662 3.76336 3.77907 3.80038 3.80674 3.80989 3.81335 3.81649 3.81667 3.83128 3.83599 3.86527 3.91947 3.93439 3.94262 3.97264 4.01212 4.01569 4.02593 4.02721 4.03543 4.07458 4.08195 4.10569 4.12076 4.13184 4.15323 4.16078 4.17551 4.25025 4.25556 4.27140 4.29826 4.30671 4.32047 4.32962 4.33943 4.34723 4.34761 4.37399 4.40395 4.41113 4.41301 4.42489 4.44667 4.45172 4.46223 4.48824 4.49415 4.49649 4.52583 4.52991 4.55561 4.57278 4.59259 4.59519 4.60207 4.60451 4.61329 4.66591 4.70231 4.70326 4.71658 4.73968 4.76419 4.77185 4.77338 4.78556 4.82040 4.85899 4.85953 4.88353 4.90581 4.91046 4.91426 4.93435 4.96728 5.00082 5.02058 5.08929 5.17098 5.21625 5.26564 5.27250 5.31076 5.33039 5.48832 5.57833 5.65398 5.69867 5.72420 5.75044 5.75947 5.80914 5.82262 5.82595 5.95025 6.01581 6.01837 6.29213 6.36943 6.37305 6.50993 6.56194 6.87484 7.08043 7.08294 7.17085 7.17167 7.20937 7.21289 7.22132 7.22213 7.22533 7.24361 7.25249 7.28066 7.36288 7.41385 7.44113 7.44653 7.44754 7.45094 7.46758 7.47038 7.48055 7.48531 7.48744 7.50731 7.51159 7.55494 7.57042 7.57414 7.59506 7.61094 7.62024 7.63941 7.63996 7.65103 7.83604 7.84041 7.86980 7.89331 7.89774 7.89929 7.91369 7.92393 7.97386 8.00316 8.01309 8.05672 8.16213 8.17146 8.20678 8.20834 8.25791 8.26047 8.33928 8.34012 8.35021 8.36337 8.37760 8.38046 8.40428 8.40743 8.41951 8.42044 8.45803 8.45860 8.46988 8.52448 8.52532 8.57424 8.64093 8.72014 8.72532 8.73071 8.74524 8.76906 9.33030 9.36883 9.43385 9.45847 9.65869 9.67012 9.67045 9.68653 9.80259 9.81760 10.33213 10.39248 10.42970 10.56167 10.59421 10.69115 11.11846 11.24610 11.24808 11.67639 24.77839 24.92482 25.26185 25.27655 25.45721 25.48433 25.73446 25.74548 25.75046 25.75659 26.00176 26.00376 36.11559 36.26669 -14.31515 -14.31513 -10.21935 -10.21933 -10.21897 -10.21897 -10.19584 -10.19584 -10.19536 -10.19536 -10.19494 -10.19494 -10.19485 -10.19485 -0.96353 -0.89249 -0.86996 -0.83849 -0.76819 -0.76443 -0.73483 -0.69239 -0.64227 -0.61590 -0.60530 -0.57033 -0.55416 -0.50453 -0.49100 -0.48589 -0.47435 -0.44742 -0.43884 -0.43382 -0.42868 -0.39698 -0.38979 -0.37539 -0.37232 -0.36251 -0.32668 -0.31972 -0.30350 -0.26457 -0.25648 -0.25267 -0.17279 -0.08949 -0.02972 -0.01357 -0.00713 -0.00461 0.00551 0.00877 0.01616 0.01907 0.03689 0.03761 0.03854 0.03988 0.05554 0.06131 0.06231 0.06239 0.07864 0.08644 0.09075 0.09576 0.09613 0.09875 0.09950 0.10703 0.10835 0.11200 0.12021 0.12058 0.12757 0.12758 0.12889 0.13224 0.13282 0.13320 0.14194 0.14426 0.15138 0.15579 0.16286 0.16836 0.17026 0.17765 0.18088 0.18242 0.18483 0.20075 0.20201 0.20572 0.21701 0.22488 0.22618 0.22620 0.22791 0.23025 0.23486 0.23522 0.25060 0.25513 0.25689 0.25807 0.27114 0.27456 0.27524 0.27937 0.28420 0.28536 0.28643 0.28702 0.29613 0.29683 0.30030 0.30509 0.31166 0.31316 0.31659 0.31775 0.32913 0.33122 0.33589 0.33960 0.35337 0.35377 0.35883 0.37654 0.37678 0.37877 0.38803 0.38855 0.40212 0.40729 0.40940 0.41379 0.42216 0.43528 0.44037 0.44074 0.44677 0.46038 0.46981 0.47131 0.47824 0.48077 0.48594 0.51100 0.51674 0.51929 0.51966 0.52126 0.52175 0.52424 0.53853 0.54251 0.54368 0.55017 0.55018 0.55682 0.56491 0.56990 0.57219 0.58409 0.58805 0.58823 0.59847 0.60255 0.61186 0.61610 0.62858 0.62881 0.63839 0.64030 0.64051 0.64820 0.64857 0.64945 0.65469 0.66388 0.67903 0.68214 0.68365 0.68851 0.69612 0.69911 0.70035 0.70181 0.70959 0.72313 0.72748 0.72771 0.72935 0.74178 0.74223 0.74921 0.75498 0.75864 0.75941 0.76123 0.76899 0.77898 0.79353 0.79367 0.81901 0.82199 0.82441 0.82808 0.82961 0.83238 0.83510 0.83760 0.86500 0.87273 0.87565 0.87643 0.88569 0.89016 0.89384 0.92646 0.93525 0.94308 0.94670 0.94704 0.96122 0.96185 0.97166 0.97174 0.97370 0.97866 0.98310 0.99138 1.00227 1.01115 1.03785 1.05145 1.06276 1.09195 1.09640 1.11139 1.12431 1.14214 1.14857 1.15559 1.16381 1.18094 1.18737 1.24222 1.24588 1.24678 1.26308 1.27020 1.27039 1.28082 1.28771 1.28944 1.30039 1.30426 1.31931 1.33012 1.35409 1.35467 1.35797 1.36033 1.36168 1.36415 1.36734 1.36784 1.39391 1.40791 1.40966 1.41469 1.42827 1.43351 1.45009 1.45038 1.45268 1.45636 1.46317 1.50127 1.50564 1.51546 1.51692 1.52223 1.52404 1.53281 1.54087 1.55005 1.55778 1.56272 1.56782 1.57024 1.58816 1.59150 1.59243 1.59580 1.63533 1.63756 1.64382 1.65221 1.66252 1.68375 1.71078 1.72059 1.72948 1.73180 1.74509 1.77290 1.77555 1.77813 1.80723 1.81430 1.81902 1.85233 1.89025 1.90432 1.91677 1.91972 1.94156 1.96109 1.96277 1.97145 1.97493 1.97631 1.97902 1.98982 2.00468 2.01348 2.01547 2.02753 2.03178 2.03373 2.03402 2.07028 2.07419 2.08702 2.08837 2.09213 2.12175 2.14386 2.16844 2.17793 2.19057 2.20119 2.24912 2.25795 2.30244 2.31639 2.31780 2.33084 2.33585 2.35649 2.36035 2.38112 2.39965 2.41843 2.43969 2.44909 2.44983 2.46422 2.52644 2.52978 2.54195 2.56247 2.56990 2.57715 2.58831 2.59114 2.60860 2.62199 2.64766 2.66271 2.67151 2.68509 2.69195 2.70735 2.74011 2.74156 2.75057 2.76409 2.77733 2.78197 2.79280 2.79335 2.79658 2.81473 2.82282 2.82448 2.82540 2.83448 2.84102 2.84799 2.86788 2.88344 2.89780 2.91070 2.91104 2.91626 2.91758 2.92981 2.95215 2.97396 2.98764 2.98845 2.98956 3.00069 3.01621 3.02701 3.02909 3.03152 3.04107 3.05307 3.05932 3.09156 3.09587 3.10342 3.10800 3.11136 3.11392 3.12182 3.12702 3.15463 3.15991 3.17276 3.18702 3.20142 3.22476 3.23392 3.24839 3.25562 3.27858 3.29368 3.29391 3.29638 3.30223 3.32865 3.34948 3.34995 3.36992 3.37516 3.38567 3.39263 3.40400 3.41060 3.41894 3.45979 3.46106 3.46735 3.50361 3.51511 3.56234 3.56499 3.56564 3.56980 3.57487 3.59027 3.60216 3.64659 3.65151 3.66708 3.66867 3.68199 3.71452 3.74004 3.74299 3.74522 3.75644 3.76229 3.77336 3.78269 3.80197 3.81143 3.81219 3.81854 3.81945 3.82506 3.83337 3.83898 3.86809 3.93123 3.94301 3.94804 3.97681 4.01430 4.03296 4.03300 4.04024 4.04726 4.07636 4.08624 4.10703 4.13566 4.14464 4.16593 4.17700 4.17746 4.25246 4.26035 4.27503 4.30947 4.31567 4.33140 4.33464 4.34642 4.35535 4.35886 4.39505 4.40618 4.41313 4.41831 4.42896 4.44846 4.45403 4.46591 4.49504 4.50240 4.50375 4.53356 4.54000 4.55936 4.57713 4.59517 4.59862 4.61283 4.61313 4.61956 4.67575 4.70438 4.70702 4.71917 4.74810 4.77274 4.77424 4.77684 4.79267 4.82685 4.86176 4.86249 4.88990 4.92173 4.92269 4.92521 4.93752 4.97482 5.00184 5.02232 5.09614 5.17240 5.21730 5.26763 5.27382 5.32097 5.34186 5.49057 5.57956 5.65597 5.70059 5.72618 5.75222 5.76121 5.81086 5.82478 5.82805 5.95425 6.01966 6.02054 6.29452 6.37052 6.37397 6.51225 6.56333 6.87622 7.08805 7.08890 7.18096 7.18146 7.22133 7.22497 7.22584 7.22743 7.23280 7.24876 7.25934 7.29135 7.36236 7.42262 7.44743 7.45273 7.45508 7.46089 7.47618 7.47735 7.48900 7.49283 7.49571 7.50984 7.52846 7.55764 7.57320 7.58069 7.60724 7.61884 7.62316 7.64196 7.65019 7.66047 7.84337 7.84763 7.87061 7.89618 7.89975 7.90035 7.91402 7.92522 7.97439 8.00533 8.01396 8.05823 8.16304 8.17255 8.20920 8.20966 8.25839 8.26172 8.33981 8.34036 8.35186 8.36380 8.37709 8.37996 8.40362 8.40678 8.41871 8.41963 8.45741 8.45799 8.47044 8.52401 8.52502 8.57360 8.64026 8.71996 8.72417 8.72952 8.74429 8.76887 9.33200 9.37053 9.43362 9.45798 9.65812 9.66960 9.66995 9.68596 9.80219 9.81713 10.37343 10.43359 10.46954 10.60344 10.63555 10.73218 11.14044 11.25344 11.26530 11.68146 24.77814 24.92438 25.26142 25.27633 25.45898 25.48610 25.73809 25.74839 25.75411 25.75964 26.00407 26.00610 36.12601 36.27716 3-A. -0.5864 0.81 -0.0 0.81 0.5864 0.0 -0.0 0.0 1.0 -0.0666 -0.0613 0.1279 -8.935 -8.229 17.163 -3.188 -2.936 6.124 -2.98 -2.745 5.725 1 C 13 -0.2027 0.9792 -0.0 0.9792 0.2027 0.0 -0.0 0.0 1.0 -0.1538 -0.1485 0.3023 -20.642 -19.927 40.569 -7.366 -7.11 14.476 -6.886 -6.647 13.532 2 C 13 -0.0 0.0 1.0 -0.3725 0.928 -0.0 0.928 0.3725 0.0 -0.0653 0.0171 0.0483 -8.768 2.29 6.478 -3.129 0.817 2.312 -2.925 0.764 2.161 3 C 13 0.0 0.0 1.0 0.3725 0.928 -0.0 0.928 -0.3725 -0.0 -0.0653 0.0171 0.0483 -8.767 2.289 6.478 -3.128 0.817 2.312 -2.924 0.764 2.161 4 C 13 0.2027 0.9792 0.0 0.9792 -0.2027 -0.0 0.0 -0.0 1.0 -0.1538 -0.1485 0.3023 -20.642 -19.926 40.568 -7.366 -7.11 14.476 -6.885 -6.647 13.532 5 C 13 0.5864 0.8101 0.0 0.8101 -0.5864 -0.0 0.0 -0.0 1.0 -0.0666 -0.0613 0.1279 -8.935 -8.229 17.164 -3.188 -2.936 6.125 -2.98 -2.745 5.725 6 C 13 -0.5864 0.81 0.0 0.81 0.5864 -0.0 0.0 -0.0 1.0 -0.0666 -0.0613 0.1279 -8.935 -8.229 17.163 -3.188 -2.936 6.124 -2.98 -2.745 5.725 7 C 13 -0.2027 0.9792 0.0 0.9792 0.2027 -0.0 0.0 -0.0 1.0 -0.1538 -0.1485 0.3023 -20.642 -19.927 40.569 -7.366 -7.11 14.476 -6.886 -6.647 13.532 8 C 13 0.0 -0.0 1.0 -0.3725 0.928 0.0 0.928 0.3725 -0.0 -0.0653 0.0171 0.0483 -8.768 2.29 6.478 -3.129 0.817 2.312 -2.925 0.764 2.161 9 C 13 -0.0 -0.0 1.0 0.3725 0.928 0.0 0.928 -0.3725 0.0 -0.0653 0.0171 0.0483 -8.767 2.289 6.478 -3.128 0.817 2.312 -2.924 0.764 2.161 10 C 13 0.2027 0.9792 -0.0 0.9792 -0.2027 0.0 -0.0 0.0 1.0 -0.1538 -0.1485 0.3023 -20.642 -19.926 40.568 -7.366 -7.11 14.476 -6.885 -6.647 13.532 11 C 13 0.5864 0.8101 -0.0 0.8101 -0.5864 0.0 -0.0 0.0 1.0 -0.0666 -0.0613 0.1279 -8.935 -8.229 17.164 -3.188 -2.936 6.125 -2.98 -2.745 5.725 12 C 13 0.4246 0.9054 -0.0 -0.0 0.0 1.0 0.9054 -0.4246 0.0 -0.0099 -0.0038 0.0137 -5.296 -2.023 7.319 -1.89 -0.722 2.612 -1.767 -0.675 2.441 13 H 1 0.9997 0.0239 0.0 -0.0 0.0 1.0 -0.0239 0.9997 -0.0 -0.0141 -0.0058 0.0198 -7.515 -3.069 10.584 -2.682 -1.095 3.777 -2.507 -1.024 3.53 14 H 1 0.9997 -0.0239 -0.0 0.0 -0.0 1.0 0.0239 0.9997 0.0 -0.0141 -0.0058 0.0198 -7.515 -3.069 10.584 -2.682 -1.095 3.777 -2.507 -1.024 3.53 15 H 1 -0.4246 0.9054 1.0E-4 0.0 -0.0 1.0 0.9054 0.4246 -0.0 -0.0099 -0.0038 0.0137 -5.296 -2.023 7.319 -1.89 -0.722 2.612 -1.767 -0.675 2.442 16 H 1 0.4246 0.9054 0.0 0.0 -0.0 1.0 0.9054 -0.4246 -0.0 -0.0099 -0.0038 0.0137 -5.296 -2.023 7.319 -1.89 -0.722 2.612 -1.767 -0.675 2.441 17 H 1 0.9997 0.0239 -0.0 0.0 -0.0 1.0 -0.0239 0.9997 0.0 -0.0141 -0.0058 0.0198 -7.515 -3.069 10.584 -2.682 -1.095 3.777 -2.507 -1.024 3.53 18 H 1 0.9997 -0.0239 0.0 -0.0 0.0 1.0 0.0239 0.9997 -0.0 -0.0141 -0.0058 0.0198 -7.515 -3.069 10.584 -2.682 -1.095 3.777 -2.507 -1.024 3.53 19 H 1 -0.4246 0.9054 -0.0 -0.0 0.0 1.0 0.9054 0.4246 0.0 -0.0099 -0.0038 0.0137 -5.296 -2.023 7.319 -1.89 -0.722 2.612 -1.767 -0.675 2.442 20 H 1 0.0 1.0 0.0 1.0 -0.0 0.0 -0.0 -0.0 1.0 -0.5769 -0.5681 1.1451 -22.251 -21.911 44.162 -7.94 -7.818 15.758 -7.422 -7.309 14.731 21 N 14 0.0000 -0.0000 -0.0001 0.0001 -60.3298 -79.6439 -84.9766 0.0000 -0.0001 0.0001 14.6537 -4.6605 -9.9932 0.0000 -0.0001 0.0001 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0016 -0.0000 -0.0000 -0.0006 0.0011 -2648.7898 -721.6804 -97.7370 0.0002 -0.0026 0.0001 0.0003 -0.0001 0.0000 -540.4120 -579.6662 -149.3884 0.0011 -0.0002 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ03 ZGHIDA 2020-02-17T00:00:00.000 0 phenazine.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-571.71859 S2=2.024417 S2-1=0. S2A=2.000361 RMSD=8.534e-09 Dipole=-0.0000011,0.,-0.0000443 Quadrupole=7.2065463,0.2230371,-7.4295834,6.2735324,0.0350503,0.0015336 PG=C01 [X(C12H8N2)] 0 1.6308457985 1.7064298555 -0.0019585213 0 0.9318510288 0.476375519 -0.0010968332 0 -0.468324191 0.4381112362 -0.0059260255 0 -2.4657772725 -0.7361327388 -0.0098029926 0 -3.1801717688 -1.9409620027 -0.0090745598 0 -4.5948976579 -1.9535024926 -0.0141071451 0 -5.295651705 -0.7614631503 -0.0198692878 0 -4.5966573787 0.468592123 -0.0206981942 0 -3.1964823922 0.5068573591 -0.0157768579 0 -1.1990296633 1.6811013816 -0.0118550819 0 -0.4846342749 2.8859298909 -0.0125829051 0 0.9300914363 2.8984691947 -0.0076426488 0 2.7162386407 1.7052566139 0.0018839077 0 1.4625796423 -0.4703488985 0.0033236972 0 -2.6110752948 -2.865130995 -0.0045193588 0 -5.1217443863 -2.9024629345 -0.0134174484 0 -6.3810444824 -0.7602870702 -0.0237707378 0 -5.1273859292 1.4153164919 -0.0251718459 0 -1.0537292632 3.810099858 -0.0170715237 0 1.4569360383 3.8474306585 -0.0083550167 0 -1.0969038318 -0.7786577924 -0.0048276629 0 -2.5679023927 1.7236266326 -0.0168169574