Gaussian 16 GINC-CIBELES2-208 ZGHIDA acridine-H2.b2.q3.m4 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 43 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 3 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/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;-2.5436,1.6825,-.0202;-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;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.b2.q3.m4.gjf-178388/Gau-8279.inp" -scrdir="/temporal/zghida/acridine-H2.b2.q3.m4.gjf-178388/" chk=acridine-H2.b2.q3.m4.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.b2.q3.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 10 11 18 12 13 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 1.3646 1.1 1.4328 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 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 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 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 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 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 -179.9353 -0.0041 0.115 -179.9538 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 179.9717 0.0013 179.9091 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 738.9188438449 21 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01685 0.01695 0.01729 0.01751 0.01788 0.01843 0.01929 0.01960 0.01988 0.01993 0.02031 0.02108 0.02109 0.02146 0.02162 0.02221 0.02344 0.02355 0.07656 0.12043 0.14606 0.16000 0.16004 0.16006 0.16021 0.16092 0.19241 0.22128 0.22635 0.23200 0.23883 0.24147 0.25055 0.25760 0.26290 0.33591 0.33596 0.33632 0.33662 0.33683 0.33689 0.33822 0.35271 0.37662 0.38899 0.39210 0.40463 0.40969 0.42184 0.44336 0.44794 0.45586 0.48588 0.49629 0.50800 0.53553 0.60237 -7.61493627e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.70687 2.72941 2.06192 2.69700 2.05970 2.78582 2.51385 2.69580 2.81324 2.53132 2.56611 2.06675 2.61671 2.53785 2.07549 2.65350 2.63611 2.70099 2.05778 2.71399 2.63667 2.05832 2.05870 2.10740 2.08639 2.08939 2.08806 2.11151 2.08361 2.07818 2.05969 2.14531 2.01821 2.13753 2.12745 1.93882 2.16920 2.17517 2.56621 1.59084 2.32947 2.36288 2.50565 1.94664 2.08433 2.25221 2.05511 2.11903 2.10905 2.06845 2.09057 2.12416 2.10228 2.09134 2.08957 2.09987 2.08101 2.10230 2.08572 0.00002 -3.14157 -3.14157 0.00004 -0.00002 3.14158 3.14156 -0.00002 0.00000 3.14158 3.14158 -0.00002 3.14158 -0.00001 -0.00000 3.14159 -3.14159 -0.00001 -0.00005 3.14157 3.14159 0.00002 0.00004 -3.14157 -3.14159 -0.00002 3.14156 0.00002 -0.00000 3.14157 0.00004 3.14157 -0.00004 -3.14157 0.00001 -3.14156 0.00001 -3.14158 3.14158 -0.00001 -0.00000 -3.14159 3.14159 -0.00000 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14159 -0.00000 0.00006 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00011 -0.00021 0.00001 0.00010 -0.00001 0.00004 0.00006 0.00002 -0.00007 -0.00002 0.00007 -0.00000 -0.00010 0.00004 0.00003 -0.00000 0.00006 0.00000 0.00000 0.00002 0.00006 -0.00001 -0.00000 0.00004 -0.00014 0.00010 0.00001 -0.00004 0.00003 -0.00010 0.00012 -0.00002 0.00000 -0.00006 0.00005 -0.00004 -0.00021 0.00025 0.00011 -0.00017 0.00019 -0.00002 0.00017 -0.00007 -0.00006 0.00013 0.00007 -0.00004 -0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00005 -0.00006 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00001 -0.00015 0.00002 0.00002 -0.00011 -0.00001 0.00007 0.00012 -0.00004 -0.00002 0.00004 -0.00005 -0.00001 0.00000 -0.00009 0.00005 0.00000 0.00001 -0.00006 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00001 0.00005 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 0.00008 0.00006 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00001 -0.00004 0.00001 -0.00000 -0.00001 -0.00003 0.00006 -0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00003 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00020 -0.00020 0.00000 -0.00005 0.00001 0.00006 -0.00005 0.00001 -0.00001 0.00011 0.00004 -0.00002 -0.00006 -0.00001 0.00001 -0.00000 -0.00003 0.00005 0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00007 -0.00018 0.00011 -0.00003 -0.00005 0.00008 -0.00006 0.00010 -0.00005 -0.00001 -0.00004 0.00005 -0.00007 -0.00026 0.00033 0.00017 -0.00020 0.00025 -0.00005 0.00019 -0.00008 -0.00007 0.00015 0.00005 -0.00005 -0.00000 0.00001 0.00004 -0.00004 0.00000 0.00005 -0.00006 -0.00002 0.00011 -0.00009 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00005 -0.00003 -0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 2.70707 2.72922 2.06193 2.69695 2.05971 2.78588 2.51379 2.69581 2.81323 2.53143 2.56614 2.06673 2.61665 2.53784 2.07551 2.65350 2.63608 2.70105 2.05778 2.71402 2.63668 2.05831 2.05870 2.10747 2.08621 2.08951 2.08804 2.11146 2.08369 2.07812 2.05980 2.14527 2.01821 2.13749 2.12749 1.93875 2.16894 2.17550 2.56638 1.59064 2.32972 2.36283 2.50584 1.94656 2.08426 2.25236 2.05516 2.11898 2.10904 2.06846 2.09061 2.12411 2.10228 2.09139 2.08951 2.09984 2.08112 2.10222 2.08573 0.00002 -3.14158 -3.14157 0.00002 -0.00002 3.14158 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00000 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00001 3.14159 0.00001 -3.14158 -0.00000 3.14159 0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.000371 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.593168e-08 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 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 10 11 18 12 13 19 20 1.4324 1.4443 1.0911 1.4272 1.0899 1.4742 1.3303 1.4266 1.4887 1.3395 1.3579 1.0937 1.3847 1.343 1.0983 1.4042 1.395 1.4293 1.0889 1.4362 1.3953 1.0892 1.0894 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.7454 119.5413 119.7133 119.6373 120.9805 119.3822 119.0709 118.0116 122.9175 115.635 122.4713 121.8937 111.0861 124.2858 124.6281 147.033 91.1482 133.4688 135.383 143.5633 111.5343 119.4234 129.0423 117.7491 121.4114 120.8395 118.5136 119.7811 121.7054 120.4517 119.8247 119.7236 120.3136 119.2333 120.4531 119.5027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 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 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0009 -179.9986 -179.9985 0.002 -0.0011 179.9994 179.9983 -0.0013 0.0 179.9995 179.9995 -0.001 -180.0006 -0.0008 -0.0001 179.9997 180.0002 -0.0004 -0.0026 179.9986 -180.0001 0.0011 0.0025 180.0014 180.0 -0.001 -180.0017 0.0009 -0.0001 179.9987 0.0022 -180.0011 -0.0023 180.0011 0.0004 -179.9984 0.0006 180.0008 -180.0007 -0.0005 -0.0001 -179.9999 -180.0003 -0.0001 0.0007 180.0005 180.0005 0.0003 0.0003 -180.0002 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/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;-2.5436,1.6825,-.0202;-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;-6.4394,-.7987,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 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 4.218957 3.741848 2.442982 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 1.399139 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 2.473263 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 3.714540 2.432177 1.364663 0.000000 1.100009 2.148801 3.438446 5.856898 7.091047 8.282251 8.492819 7.565830 6.151660 5.318656 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 4.617852 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 4.618002 4.887353 6.294227 6.905158 7.187887 4.919486 0.000000 8.492876 7.565875 6.151723 3.919607 3.402539 2.177763 1.099994 2.148935 3.438530 4.618786 5.856986 7.091040 8.282334 9.558332 8.004824 4.320147 0.000000 4.865544 4.625740 3.441573 3.441443 4.625600 4.865269 4.065544 2.706699 2.164834 1.100955 2.165159 2.707114 4.066000 5.943161 5.580640 5.580560 4.785977 0.000000 3.430716 3.909167 3.450463 4.887161 6.294043 6.904815 6.366564 5.053996 4.089761 2.694745 2.178994 1.100482 2.151193 4.320388 5.009535 7.021068 7.187653 2.459696 0.000000 2.177927 3.402686 3.919746 6.151829 7.566021 8.492939 8.282240 7.090980 5.856887 4.618690 3.438455 2.148865 1.100014 2.478182 4.320364 8.005078 9.231601 4.786297 2.500310 0.000000 3.714613 2.473359 1.399130 1.399097 2.473328 3.714530 4.219003 3.741910 2.442978 2.807175 2.443031 3.741978 4.219151 4.618725 2.694930 2.695002 5.318679 3.908131 4.617901 5.318853 0.000000 C13H7N(3+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.5721,.7146,.0034;-2.395,1.405,.0016;-1.1399,.7138,-.0005;1.2952,.7113,-.0021;2.5517,1.4001,-.0028;3.7274,.7073,.0021;3.7259,-.7185,.0045;2.5488,-1.4088,.0019;1.2937,-.7175,-.0018;.0755,-1.4054,-.0028;-1.1414,-.715,-.0021;-2.3978,-1.4038,-.0014;-3.5736,-.7111,.0011;-4.5376,1.2418,.0057;-2.3802,2.5053,.0037;2.5392,2.5004,-.0042;4.6915,-1.2454,.0069;.0746,-2.5064,-.0025;-2.3851,-2.5042,-.0031;-4.5401,-1.2364,.0027;.0784,1.4018,-.0022; 2.2490443 0.4650972 0.3853984 -14.88946 -10.80809 -10.80456 -10.78483 -10.76506 -10.76090 -10.74970 -10.74121 -10.73748 -10.73695 -10.72779 -10.72675 -10.71524 -10.70420 -1.46341 -1.39700 -1.37017 -1.33409 -1.28567 -1.27728 -1.24836 -1.18270 -1.14987 -1.11851 -1.10650 -1.06241 -1.04296 -1.01747 -0.98181 -0.97588 -0.95857 -0.94221 -0.93662 -0.92337 -0.91433 -0.89622 -0.89529 -0.85851 -0.84800 -0.84509 -0.83643 -0.80576 -0.79341 -0.77207 -0.77109 -0.73692 -0.69665 -0.60315 -0.54278 -0.51934 -0.49268 -0.46122 -0.37102 -0.34334 -0.34151 -0.31924 -0.31057 -0.28505 -0.28006 -0.27771 -0.27260 -0.25957 -0.24488 -0.23002 -0.21427 -0.19566 -0.18869 -0.18116 -0.16324 -0.14466 -0.13034 -0.07483 -0.06316 -0.05514 -0.01522 -0.00121 0.00183 0.01642 0.02596 0.03307 0.03940 0.04206 0.06273 0.06510 0.07038 0.07628 0.08850 0.10267 0.10784 0.11339 0.11681 0.12562 0.13985 0.14135 0.14632 0.15112 0.15913 0.16435 0.19962 0.22640 0.23446 0.23927 0.24070 0.28076 0.32521 0.33305 0.34796 0.36121 0.36871 0.37304 0.37927 0.39325 0.40720 0.41820 0.42607 0.43358 0.44243 0.46632 0.48605 0.51204 0.53800 0.55528 0.58231 0.58897 0.61045 0.65265 0.65763 0.68535 0.69574 0.69601 0.72176 0.72626 0.73882 0.79393 0.80995 0.82142 0.84579 0.84726 0.85502 0.88134 0.89578 0.89827 0.91408 0.93489 0.94045 0.95840 0.97310 1.03308 1.11701 1.15274 1.17440 1.19926 1.21850 1.23978 1.26154 1.28085 1.28801 1.29753 1.31180 1.31975 1.34333 1.37186 1.37255 1.38705 1.40137 1.41818 1.43005 1.43682 1.45599 1.49385 1.50842 1.52189 1.56000 1.57033 1.57550 1.59145 1.63327 1.67828 1.69538 1.70498 1.71133 1.72980 1.76217 1.76956 1.77418 1.81553 1.83766 1.86276 1.87137 1.90731 1.91293 1.93477 1.95005 1.97684 1.98649 2.00076 2.00990 2.01305 2.03805 2.05568 2.06962 2.07669 2.09063 2.09164 2.12925 2.13699 2.16099 2.16509 2.18482 2.22272 2.24075 2.24474 2.28241 2.31656 2.34154 2.42817 2.49411 2.50544 2.55737 2.57247 2.64349 2.68073 2.72531 2.74648 2.79079 2.84843 2.85668 2.97001 3.01852 3.10852 3.33210 3.52720 3.54153 3.56809 3.60126 3.62452 3.64449 3.69769 3.80405 3.84693 3.87063 3.94089 3.98766 4.19525 4.35981 -14.88769 -10.79123 -10.79114 -10.78439 -10.76330 -10.76223 -10.74603 -10.74001 -10.73784 -10.73652 -10.72327 -10.72162 -10.71251 -10.70176 -1.45751 -1.38438 -1.35794 -1.32189 -1.27200 -1.26512 -1.23454 -1.17139 -1.14039 -1.11128 -1.09331 -1.05324 -1.03684 -1.01001 -0.97465 -0.97019 -0.95100 -0.93121 -0.92292 -0.91798 -0.90975 -0.88801 -0.86533 -0.85378 -0.84635 -0.81883 -0.79599 -0.78465 -0.75475 -0.71163 -0.66737 -0.66115 -0.60698 -0.57293 -0.51634 -0.49163 -0.46548 -0.43124 -0.34185 -0.34118 -0.33781 -0.30566 -0.29554 -0.27872 -0.27643 -0.27280 -0.26692 -0.25482 -0.23440 -0.22325 -0.20809 -0.19119 -0.18039 -0.17243 -0.15655 -0.13904 -0.12027 -0.06724 -0.05281 -0.04709 -0.00468 0.00788 0.00797 0.01940 0.03980 0.04218 0.04708 0.05150 0.07481 0.07610 0.08726 0.09222 0.09890 0.11548 0.12023 0.12346 0.12932 0.13341 0.14686 0.14946 0.15657 0.15918 0.17560 0.18194 0.21169 0.24011 0.24654 0.25109 0.25501 0.29429 0.32760 0.34253 0.35073 0.36415 0.37092 0.37314 0.38224 0.39856 0.41195 0.42803 0.43244 0.43965 0.44701 0.47161 0.49426 0.51739 0.54456 0.56086 0.59003 0.59231 0.61648 0.65883 0.66344 0.69443 0.70477 0.70939 0.72500 0.74149 0.74340 0.80188 0.82538 0.83233 0.85475 0.86042 0.87761 0.89169 0.91169 0.91630 0.92047 0.94953 0.95678 0.97901 0.98380 1.04152 1.12168 1.16084 1.18417 1.21333 1.22872 1.24685 1.27599 1.29688 1.30037 1.30898 1.32594 1.33561 1.35302 1.38066 1.38379 1.39710 1.40877 1.42828 1.43923 1.44623 1.47362 1.50451 1.52033 1.53455 1.58274 1.58545 1.59074 1.60683 1.64515 1.69103 1.70380 1.72088 1.72600 1.74593 1.77715 1.77793 1.78586 1.82518 1.84535 1.86853 1.88797 1.91175 1.91755 1.94084 1.95799 1.98198 1.99806 2.01003 2.01949 2.02042 2.04886 2.06271 2.07477 2.09019 2.09904 2.09959 2.13291 2.14854 2.17432 2.17575 2.19061 2.22987 2.25123 2.25191 2.28643 2.32730 2.34935 2.43343 2.49920 2.51601 2.56661 2.57423 2.64930 2.68926 2.72910 2.74740 2.79223 2.85052 2.86234 2.97248 3.02509 3.11497 3.33560 3.54016 3.56599 3.58179 3.60900 3.63440 3.65096 3.70623 3.80909 3.85765 3.87644 3.94688 3.99737 4.20582 4.36737 4-A. 0.6202 -1.6010 0.0114 1.7170 71.4366 -33.3720 -72.8147 -1.7511 -0.0039 0.0059 83.0200 -21.7886 -61.2314 -1.7511 -0.0039 0.0059 4.8865 -6.4340 0.0041 -3.9404 2.4272 0.4436 -3.3739 1.3233 -0.0065 -0.1562 -453.6516 -425.7573 -69.2500 -80.0240 0.1421 15.6995 0.0659 -0.0274 0.0054 -263.2293 -475.3453 -119.2001 -0.1223 -0.0820 -0.3257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6886,1.6972,-.0016;.9784,.4532,-.0007;-.4487,.4553,-.006;-2.4143,-.7512,-.0099;-3.1504,-1.9732,-.0092;-4.4878,-1.7379,-.0149;-5.5014,-.7946,-.0213;-4.6063,.2067,-.0208;-3.2317,.4931,-.0165;-2.5924,1.7329,-.0176;-1.1632,1.7448,-.0123;-.4185,2.9728,-.013;.9766,2.9539,-.0078;2.7797,1.6939,.0025;1.5118,-.4973,.004;-2.6942,-2.9672,-.0047;-6.5975,-.8633,-.0252;-3.1584,2.6632,-.0224;-.9457,3.926,-.0177;1.5414,3.8854,-.0083;-1.0752,-.7182,-.005; 0.000000 1.432413 0.000000 2.471955 1.427193 0.000000 4.777900 3.600190 2.306291 0.000000 6.073486 4.789004 3.632654 1.426555 0.000000 7.067346 5.889022 4.596064 2.296275 1.357925 0.000000 7.609516 6.598893 5.204942 3.087400 2.629920 1.384702 0.000000 6.468990 5.590235 4.165030 2.392182 2.621373 1.948206 1.342973 0.000000 5.065474 4.210323 2.783200 1.488702 2.467568 2.560268 2.609508 1.404174 0.000000 4.281170 3.793272 2.495566 2.490495 3.747870 3.954627 3.853601 2.526913 1.394969 0.000000 2.852162 2.500943 1.474193 2.791976 4.215696 4.814771 5.026761 3.771092 2.417750 1.429305 0.000000 2.463172 2.880987 2.517745 4.225091 5.650303 6.224931 6.326818 5.018897 3.750078 2.502633 1.436181 0.000000 1.444344 2.500655 2.876555 5.022511 6.427101 7.202228 7.484321 6.222241 4.874959 3.772090 2.457752 1.395267 0.000000 1.091124 2.187139 3.457863 5.740705 6.972271 8.036966 8.646883 7.534273 6.130137 5.372282 3.943213 3.444517 2.199763 0.000000 2.201611 1.089947 2.179744 3.934350 4.890245 6.126537 7.019541 6.158557 4.845808 4.671087 3.490366 3.970923 3.492427 2.531483 0.000000 6.400415 5.018712 4.093319 2.233599 1.093678 2.174382 3.549740 3.705350 3.501724 4.701211 4.954445 6.361005 6.966602 7.189466 4.877616 0.000000 8.672723 7.689535 6.288596 4.184747 3.621450 2.283899 1.098303 2.260464 3.628869 4.772970 6.027795 7.272956 8.481643 9.719648 8.117649 4.434244 0.000000 4.942301 4.690161 3.495323 3.494556 4.636418 4.597544 4.176841 2.851539 2.171421 1.088928 2.196455 2.757279 4.145181 6.016701 5.639151 5.649514 4.925865 0.000000 3.450632 3.970200 3.506117 4.902329 6.297685 6.680286 6.560341 5.218597 4.124423 2.742499 2.192034 1.089213 2.154108 4.342945 5.060134 7.111477 7.408150 2.547666 0.000000 2.193137 3.478061 3.965692 6.094756 7.505750 8.244595 8.455998 7.164398 5.855850 4.660714 3.449259 2.162038 1.089419 2.517208 4.382802 8.055975 9.423031 4.856159 2.487479 0.000000 3.670552 2.364277 1.330270 1.339515 2.425116 3.561649 4.426863 3.650277 2.473403 2.882769 2.464605 3.749049 4.206466 4.547339 2.596458 2.771069 5.524260 3.971673 4.646057 5.295338 0.000000 C13H7N(3+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.5702,.7034,0;-2.3322,1.424,0;-1.0983,.707,0;1.2073,.7659,0;2.4567,1.4544,0;3.4961,.5806,0;3.9004,-.7437,0;2.6241,-1.1616,0;1.291,-.7204,0;.1165,-1.473,0;-1.1263,-.7669,0;-2.3861,-1.4565,0;-3.5839,-.7408,0;-4.5127,1.2532,0;-2.3174,2.5139,0;2.5601,2.5432,0;4.8834,-1.2336,0;.14,-2.5617,0;-2.4077,-2.5455,0;-4.5396,-1.2638,0;.032,1.4085,0; 2.2415193 0.4699778 0.3885176 3.9053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.02344 0.03275 -0.02571 0.06169 0.04977 0.55262 0.07110 0.44474 0.03621 0.00566 0.01971 0.01197 0.01030 -0.00530 -0.00629 -0.00366 0.03177 -0.00300 -0.00406 -0.00345 -0.05412 8.78237 12.27268 -9.63533 23.11525 18.65053 207.08383 26.64343 166.65836 13.56787 2.12152 7.38662 4.48642 3.85863 -7.90000 -9.36995 -5.45223 47.33272 -4.46929 -6.04788 -5.14420 -5.82897 3.13377 4.37920 -3.43813 8.24810 6.65497 73.89266 9.50704 59.46785 4.84135 0.75701 2.63573 1.60087 1.37686 -2.81892 -3.34343 -1.94549 16.88949 -1.59475 -2.15803 -1.83558 -2.07992 2.92948 4.09373 -3.21400 7.71042 6.22115 69.07573 8.88729 55.59124 4.52576 0.70766 2.46391 1.49651 1.28710 -2.63516 -3.12548 -1.81867 15.78850 -1.49079 -2.01736 -1.71592 -1.94434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.178934 -0.201993 0.035795 0.072955 0.018413 0.367508 0.046311 -0.320547 0.000864 -0.034406 -0.137396 -0.113742 -0.105741 0.024401 -0.024771 -0.000640 0.013760 0.005348 -0.012598 0.014103 -0.069394 -0.183290 -0.205287 0.008741 -0.072195 -0.038984 -0.404348 0.017873 0.289073 -0.125363 -0.067618 -0.176551 -0.120520 -0.101407 -0.014657 0.033757 0.013390 0.007518 0.007082 0.021541 -0.005624 -0.519988 0.362224 0.407280 -0.044535 -0.000760 0.020571 0.036841 -0.064185 0.031474 0.124498 0.102023 0.313947 0.234262 0.207148 -0.009745 -0.008985 -0.012749 -0.021278 -0.012431 -0.008943 -0.008479 0.589382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.005609 0.007626 -0.019598 -0.020585 -0.058041 0.261081 0.000618 -0.135149 -0.031479 -0.011612 -0.007210 -0.007374 -0.001469 -0.021376 0.007465 -0.015270 -0.010335 -0.000022 0.000849 0.016137 -0.053597 0.001300 0.001181 -0.000082 -0.000024 -0.000098 0.000408 0.000399 -0.001071 -0.000300 0.000016 0.000379 0.000281 0.000630 -0.000095 0.000045 0.000052 0.000068 0.000024 0.000008 -0.000029 0.000660 -0.000715 -0.000851 0.000140 0.000149 -0.000151 0.002144 0.000110 -0.001441 0.000165 0.000011 -0.000604 -0.000587 -0.000370 0.000038 0.000058 -0.000054 -0.000042 0.000015 0.000058 -0.000034 0.001636 -0.5649 0.8251 0.0024 0.8251 0.5649 -0.0012 0.0024 -0.0013 1.0 -0.1871 -0.1751 0.3622 -25.111 -23.496 48.607 -8.96 -8.384 17.344 -8.376 -7.837 16.214 1 C 13 -0.6281 0.7781 0.0023 0.7781 0.6281 -6.0E-4 0.0019 -0.0014 1.0 -0.2114 -0.1958 0.4073 -28.374 -26.28 54.654 -10.124 -9.377 19.502 -9.464 -8.766 18.23 2 C 13 4.0E-4 -0.0025 1.0 0.4647 0.8854 0.002 0.8854 -0.4647 -0.0015 -0.0445 -0.0015 0.0461 -5.976 -0.207 6.184 -2.132 -0.074 2.206 -1.993 -0.069 2.063 3 C 13 0.1378 0.9905 -0.0019 8.0E-4 0.0018 1.0 0.9905 -0.1378 -6.0E-4 -0.0751 -8.0E-4 0.0758 -10.072 -0.102 10.174 -3.594 -0.036 3.63 -3.36 -0.034 3.394 4 C 13 0.5276 0.8495 0.0019 -9.0E-4 -0.0017 1.0 0.8495 -0.5276 -1.0E-4 -0.075 0.0206 0.0545 -10.069 2.76 7.308 -3.593 0.985 2.608 -3.359 0.921 2.438 5 C 13 -0.293 0.9561 -0.0037 -0.0035 0.0028 1.0 0.9561 0.293 0.0025 -0.4844 0.0368 0.4475 -64.998 4.944 60.054 -23.193 1.764 21.429 -21.681 1.649 20.032 6 C 13 -0.0036 -0.0013 1.0 -0.0217 0.9998 0.0012 0.9998 0.0217 0.0036 -0.0642 0.0179 0.0463 -8.613 2.397 6.217 -3.073 0.855 2.218 -2.873 0.799 2.074 7 C 13 0.9783 0.2072 0.0035 -0.0043 0.0033 1.0 -0.2071 0.9783 -0.0041 -0.3492 0.0315 0.3177 -46.855 4.224 42.632 -16.719 1.507 15.212 -15.629 1.409 14.22 8 C 13 0.2293 0.9734 -4.0E-4 0.9734 -0.2293 0.0028 -0.0027 0.001 1.0 -0.1328 0.0083 0.1245 -17.817 1.111 16.707 -6.358 0.396 5.961 -5.943 0.371 5.573 9 C 13 0.3004 0.9538 -1.0E-4 0.9538 -0.3004 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.0713 -0.0307 0.102 -9.564 -4.126 13.691 -3.413 -1.472 4.885 -3.19 -1.376 4.567 10 C 13 0.1755 0.9845 0.0011 0.9845 -0.1755 -0.0011 9.0E-4 -0.0012 1.0 -0.1778 -0.1361 0.3139 -23.864 -18.265 42.129 -8.515 -6.517 15.033 -7.96 -6.092 14.053 11 C 13 0.5396 0.8419 0.001 0.8419 -0.5396 -0.0016 8.0E-4 -0.0017 1.0 -0.1252 -0.109 0.2343 -16.807 -14.629 31.436 -5.997 -5.22 11.217 -5.606 -4.88 10.486 12 C 13 0.956 0.2934 -0.0016 -0.2934 0.956 0.0017 0.002 -0.0012 1.0 -0.1062 -0.101 0.2071 -14.25 -13.547 27.798 -5.085 -4.834 9.919 -4.753 -4.519 9.272 13 C 13 0.4034 0.915 2.0E-4 0.0021 -0.0012 1.0 0.915 -0.4034 -0.0023 -0.0241 -0.0097 0.0338 -12.849 -5.199 18.048 -4.585 -1.855 6.44 -4.286 -1.734 6.02 14 H 1 0.9922 -0.1245 -0.0022 0.002 -0.0017 1.0 0.1246 0.9922 0.0014 -0.0257 -0.009 0.0347 -13.717 -4.794 18.511 -4.894 -1.711 6.605 -4.575 -1.599 6.175 15 H 1 -0.0063 -0.0016 1.0 0.8418 0.5397 0.0062 -0.5397 0.8419 -0.0021 -0.0127 -0.0104 0.0232 -6.803 -5.565 12.367 -2.427 -1.986 4.413 -2.269 -1.856 4.125 16 H 1 -0.0017 8.0E-4 1.0 0.5962 0.8028 3.0E-4 0.8028 -0.5962 0.0019 -0.0213 -2.0E-4 0.0214 -11.353 -0.084 11.437 -4.051 -0.03 4.081 -3.787 -0.028 3.815 17 H 1 -0.0014 -8.0E-4 1.0 0.9999 0.0129 0.0014 -0.0129 0.9999 7.0E-4 -0.0124 0.0053 0.0071 -6.632 2.853 3.779 -2.367 1.018 1.348 -2.212 0.952 1.261 18 H 1 0.9997 -0.0248 -0.0017 0.0017 -0.0019 1.0 0.0248 0.9997 0.0019 -0.0126 -0.0089 0.0216 -6.733 -4.772 11.505 -2.402 -1.703 4.105 -2.246 -1.592 3.838 19 H 1 -0.4891 0.8722 0.0025 0.0024 -0.0015 1.0 0.8722 0.4891 -0.0013 -0.0147 -0.0085 0.0232 -7.829 -4.524 12.353 -2.794 -1.614 4.408 -2.611 -1.509 4.12 20 H 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 0.034634787 0.039513591 -0.000023047 -0.026279988 -0.069792937 0.000192073 -0.019239559 -0.058344523 -0.000112486 0.053619166 -0.023020325 0.000149153 0.018442740 -0.038017362 0.000353797 0.031719565 0.067343951 -0.000214626 -0.070323710 0.009474237 -0.000240864 0.040551606 -0.081601440 0.000293309 -0.024297253 0.065840573 -0.000143711 -0.015361356 0.012301741 -0.000036124 0.002562529 0.009061533 0.000012142 -0.025461891 0.017549419 -0.000251621 0.023272381 0.021140175 0.000184596 -0.005721003 -0.002290954 -0.000000609 -0.002841639 0.005611395 -0.000098871 0.000593006 0.002578293 -0.000059727 -0.001207749 0.000264893 0.000046928 0.003934026 -0.007151898 -0.000010110 0.006044360 -0.004876533 0.000064052 -0.004810919 -0.005266275 -0.000062471 -0.019829099 0.039682446 -0.000041785 0.081601440 0.026946571 3.8219 3.7836 3.7809 3.7810 3.7820 3.7832 3.7835 13 -552.863641343 3.7836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.02987 0.03824 -0.02193 0.08306 0.00432 0.23406 -0.02733 0.21394 -0.00208 0.01281 0.02798 0.00950 0.01582 -0.00614 -0.00652 0.00515 0.03297 -0.00163 -0.00300 -0.00424 0.01174 11.19403 14.32966 -8.21913 31.12647 1.62067 87.71011 -10.23961 80.16804 -0.77897 4.80167 10.48499 3.55817 5.92925 -9.14940 -9.71137 7.67386 49.12959 -2.43037 -4.47015 -6.32036 1.26450 3.99431 5.11318 -2.93279 11.10670 0.57830 31.29715 -3.65375 28.60595 -0.27796 1.71336 3.74131 1.26964 2.11570 -3.26473 -3.46526 2.73823 17.53066 -0.86722 -1.59506 -2.25526 0.45120 3.73393 4.77986 -2.74161 10.38267 0.54060 29.25694 -3.41557 26.74118 -0.25984 1.60167 3.49742 1.18688 1.97778 -3.05191 -3.23936 2.55973 16.38787 -0.81068 -1.49108 -2.10824 0.42179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.205712 -0.207930 0.030402 0.037503 -0.012344 0.313919 0.051031 -0.383802 -0.030466 -0.031414 -0.150051 -0.091753 -0.134170 0.024882 -0.024522 -0.003844 0.016074 0.001251 -0.011258 0.014916 -0.189070 -0.207661 -0.216209 0.008068 -0.029063 -0.009284 -0.313653 -0.011652 0.448233 -0.061195 -0.065204 -0.166361 -0.099931 -0.128045 -0.014559 0.034950 0.016149 -0.001632 0.010661 0.020709 -0.005952 -0.149619 0.413373 0.424139 -0.038470 -0.008440 0.021628 -0.000266 -0.039379 -0.064432 0.091661 0.096618 0.316412 0.191684 0.262216 -0.010323 -0.010428 -0.012306 -0.014442 -0.011911 -0.009451 -0.008965 0.338689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.004693 0.005318 -0.001200 -0.057729 -0.015155 0.295452 -0.036429 -0.149064 -0.008685 0.002433 -0.000720 -0.002942 0.000284 -0.025865 0.006611 -0.007418 -0.010090 -0.001144 0.001257 0.020484 -0.076902 -0.000019 -0.000002 -0.000001 -0.000004 0.000005 -0.000012 0.000001 -0.000006 0.000000 0.000001 0.000002 0.000002 0.000001 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 0.000013 -0.000011 -0.000003 0.000004 0.000001 0.000005 -0.000001 -0.000006 -0.000006 -0.000002 0.000004 -0.000002 0.000001 -0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000013 PT5898.900S 2020-01-31T17:29:22.000 -14.85763 -10.80918 -10.80129 -10.77215 -10.76114 -10.75865 -10.75222 -10.75141 -10.74349 -10.73790 -10.72945 -10.72843 -10.71800 -10.71310 -1.47533 -1.42773 -1.36419 -1.33253 -1.29717 -1.27038 -1.24694 -1.18381 -1.14786 -1.10857 -1.09154 -1.06696 -1.03803 -1.01437 -1.00448 -0.97467 -0.95824 -0.94544 -0.94440 -0.93681 -0.92508 -0.90765 -0.90084 -0.85990 -0.85385 -0.85020 -0.83317 -0.79007 -0.78503 -0.77025 -0.76180 -0.73085 -0.59806 -0.59117 -0.54508 -0.51639 -0.48012 -0.46606 -0.37937 -0.34864 -0.32917 -0.32191 -0.31988 -0.29710 -0.29098 -0.27613 -0.27534 -0.25756 -0.25080 -0.23874 -0.21455 -0.20493 -0.18563 -0.17598 -0.15601 -0.15050 -0.13221 -0.08062 -0.06898 -0.04194 -0.03163 -0.00995 0.00116 0.00648 0.00967 0.02701 0.03871 0.05617 0.05999 0.06330 0.07459 0.08595 0.08853 0.11025 0.11060 0.11998 0.12222 0.13373 0.13455 0.13617 0.14479 0.16474 0.16728 0.18948 0.19472 0.22260 0.24208 0.24717 0.29270 0.32124 0.32378 0.33237 0.36281 0.36445 0.36734 0.37416 0.38369 0.39643 0.40190 0.41898 0.42217 0.42667 0.44919 0.45840 0.48180 0.51237 0.53859 0.55953 0.56693 0.58797 0.62217 0.63788 0.67892 0.69826 0.70000 0.70714 0.72437 0.73906 0.75271 0.76841 0.80117 0.82078 0.82687 0.84157 0.86972 0.88158 0.89026 0.89759 0.91030 0.92907 0.96138 0.97383 0.99731 1.06528 1.09574 1.12356 1.12751 1.17303 1.22253 1.23670 1.24669 1.27587 1.28195 1.29576 1.31620 1.32356 1.36527 1.37290 1.38282 1.38718 1.39788 1.40632 1.40865 1.43970 1.44783 1.48082 1.49038 1.52181 1.55305 1.55345 1.58116 1.60797 1.66242 1.67255 1.68495 1.69262 1.72317 1.72757 1.75584 1.80829 1.81452 1.81895 1.82859 1.85877 1.87323 1.88905 1.92039 1.94592 1.95528 1.95787 1.98924 1.99349 2.01280 2.03781 2.06007 2.06364 2.08685 2.09474 2.11072 2.12404 2.14683 2.16020 2.16753 2.18932 2.20944 2.22474 2.23161 2.24609 2.25534 2.33058 2.41144 2.43470 2.48234 2.54268 2.55965 2.61147 2.63677 2.69021 2.73490 2.76548 2.80374 2.85463 2.97077 2.97632 3.02785 3.08757 3.29175 3.52442 3.55843 3.59929 3.62897 3.64377 3.66944 3.73316 3.88188 3.89401 3.93923 4.00126 4.02024 4.16439 4.33477 -14.85341 -10.79722 -10.78986 -10.77058 -10.76291 -10.75743 -10.75236 -10.74813 -10.74206 -10.73279 -10.72815 -10.72398 -10.71571 -10.70995 -1.46611 -1.41191 -1.35106 -1.32278 -1.28882 -1.25281 -1.23389 -1.17163 -1.13682 -1.10055 -1.07413 -1.05514 -1.02768 -1.00570 -0.99456 -0.96776 -0.95031 -0.94037 -0.93162 -0.92558 -0.92037 -0.90366 -0.87436 -0.85534 -0.84942 -0.82177 -0.79836 -0.76166 -0.75620 -0.70016 -0.66172 -0.65741 -0.56833 -0.52572 -0.51886 -0.48295 -0.45699 -0.43819 -0.35394 -0.34177 -0.32512 -0.31300 -0.29841 -0.29071 -0.28309 -0.27244 -0.26689 -0.25193 -0.24409 -0.23234 -0.20810 -0.20005 -0.17824 -0.17066 -0.15197 -0.14553 -0.12420 -0.07284 -0.06039 -0.03598 -0.02071 -0.00360 0.01013 0.01887 0.02333 0.04044 0.04480 0.06386 0.07099 0.07703 0.08408 0.09636 0.09865 0.11813 0.12396 0.12760 0.12929 0.14105 0.14305 0.14380 0.16081 0.18074 0.18366 0.20247 0.20320 0.23608 0.25204 0.25870 0.30402 0.32471 0.33357 0.33653 0.36586 0.37029 0.37196 0.37715 0.38833 0.40157 0.40671 0.42805 0.43216 0.43331 0.45485 0.46561 0.48695 0.51751 0.54484 0.56524 0.57352 0.59576 0.62830 0.64388 0.68564 0.70720 0.71173 0.71932 0.72975 0.75425 0.75824 0.77854 0.80914 0.83347 0.83638 0.85762 0.87646 0.89803 0.90665 0.90925 0.93269 0.94530 0.97490 0.99926 1.00844 1.07110 1.10135 1.13891 1.14390 1.17813 1.22852 1.24983 1.26067 1.28510 1.29304 1.31897 1.32495 1.33381 1.37594 1.38309 1.39236 1.39891 1.40861 1.41863 1.42191 1.45903 1.45973 1.49491 1.50313 1.53585 1.56143 1.56323 1.58819 1.62081 1.67488 1.68154 1.69880 1.70035 1.74490 1.74586 1.76854 1.81591 1.82381 1.83439 1.83966 1.86453 1.87826 1.89817 1.92565 1.95382 1.96223 1.96381 1.99829 2.00165 2.02138 2.05374 2.06851 2.06922 2.09161 2.10318 2.11572 2.13192 2.15795 2.16999 2.17547 2.20026 2.21662 2.23145 2.24225 2.25340 2.26049 2.33809 2.41829 2.44097 2.48803 2.54811 2.56920 2.61837 2.64569 2.69691 2.73789 2.76664 2.80611 2.85698 2.97359 2.98541 3.03535 3.09097 3.29562 3.53391 3.56826 3.61166 3.64150 3.65254 3.68128 3.74350 3.89117 3.90865 3.94366 4.00666 4.03035 4.17356 4.34243 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6311 0.7757 -0.0 0.7757 0.6311 0.0 -0.0 0.0 1.0 -0.2115 -0.2019 0.4134 -28.378 -27.092 55.471 -10.126 -9.667 19.793 -9.466 -9.037 18.503 1 C 13 -0.4392 0.8984 0.0 0.8984 0.4392 0.0 -0.0 -0.0 1.0 -0.2188 -0.2053 0.4241 -29.362 -27.553 56.915 -10.477 -9.832 20.309 -9.794 -9.191 18.985 2 C 13 0.0 1.0E-4 1.0 0.0535 0.9986 -1.0E-4 0.9986 -0.0535 -0.0 -0.0385 0.008 0.0305 -5.162 1.074 4.088 -1.842 0.383 1.459 -1.722 0.358 1.364 3 C 13 0.5003 0.8659 -0.0 1.0E-4 0.0 1.0 0.8659 -0.5003 -1.0E-4 -0.0624 -0.0084 0.0709 -8.376 -1.133 9.508 -2.989 -0.404 3.393 -2.794 -0.378 3.172 4 C 13 0.7418 0.6707 -1.0E-4 -0.6707 0.7418 1.0E-4 2.0E-4 -0.0 1.0 -0.026 0.0044 0.0216 -3.495 0.593 2.902 -1.247 0.212 1.036 -1.166 0.198 0.968 5 C 13 -0.3687 0.9295 -0.0 0.0 0.0 1.0 0.9295 0.3687 -0.0 -0.4309 -3.0E-4 0.4311 -57.817 -0.036 57.853 -20.631 -0.013 20.643 -19.286 -0.012 19.298 6 C 13 0.0 1.0E-4 1.0 0.417 0.9089 -1.0E-4 0.9089 -0.417 0.0 -0.0394 -0.0284 0.0677 -5.284 -3.807 9.091 -1.886 -1.358 3.244 -1.763 -1.27 3.032 7 C 13 0.9852 0.1712 0.0 -0.0 0.0 1.0 -0.1712 0.9852 -0.0 -0.4097 -0.0644 0.4741 -54.978 -8.646 63.624 -19.618 -3.085 22.703 -18.339 -2.884 21.223 8 C 13 0.2544 0.9671 0.0 0.9671 -0.2544 -0.0 0.0 -0.0 1.0 -0.0635 -0.0282 0.0917 -8.518 -3.782 12.3 -3.04 -1.349 4.389 -2.841 -1.261 4.103 9 C 13 -0.0715 0.9974 0.0 0.9974 0.0715 -0.0 0.0 -0.0 1.0 -0.0654 -0.0312 0.0966 -8.773 -4.192 12.965 -3.13 -1.496 4.626 -2.926 -1.398 4.325 10 C 13 0.044 0.999 -0.0 0.999 -0.044 -0.0 0.0 0.0 1.0 -0.1664 -0.15 0.3164 -22.328 -20.131 42.46 -7.967 -7.183 15.151 -7.448 -6.715 14.163 11 C 13 0.3068 0.9518 0.0 0.9518 -0.3068 -0.0 0.0 -0.0 1.0 -0.1009 -0.0908 0.1917 -13.537 -12.185 25.722 -4.83 -4.348 9.178 -4.515 -4.065 8.58 12 C 13 0.9989 -0.0461 -0.0 0.0461 0.9989 -0.0 0.0 0.0 1.0 -0.1342 -0.128 0.2622 -18.006 -17.181 35.187 -6.425 -6.13 12.556 -6.006 -5.731 11.737 13 C 13 0.4437 0.8962 0.0 -0.0 0.0 1.0 0.8962 -0.4437 0.0 -0.0274 -0.0103 0.0377 -14.6 -5.508 20.108 -5.21 -1.965 7.175 -4.87 -1.837 6.707 14 H 1 0.994 -0.1092 0.0 -0.0 -0.0 1.0 0.1092 0.994 0.0 -0.0252 -0.0104 0.0357 -13.471 -5.564 19.035 -4.807 -1.985 6.792 -4.493 -1.856 6.349 15 H 1 -0.0 0.0 1.0 0.9495 0.3138 -0.0 -0.3138 0.9495 -0.0 -0.0123 -0.0063 0.0186 -6.566 -3.359 9.924 -2.343 -1.198 3.541 -2.19 -1.12 3.31 16 H 1 0.0 0.0 1.0 0.4126 0.9109 -0.0 0.9109 -0.4126 -0.0 -0.0144 -0.0062 0.0206 -7.706 -3.309 11.015 -2.75 -1.181 3.93 -2.57 -1.104 3.674 17 H 1 0.0 -0.0 1.0 0.9929 0.1189 -0.0 -0.1189 0.9929 0.0 -0.0119 0.0011 0.0108 -6.355 0.594 5.761 -2.268 0.212 2.056 -2.12 0.198 1.922 18 H 1 0.9992 -0.0392 -1.0E-4 1.0E-4 -0.0 1.0 0.0392 0.9992 0.0 -0.0113 -0.0095 0.0208 -6.033 -5.042 11.075 -2.153 -1.799 3.952 -2.012 -1.682 3.694 19 H 1 -0.5226 0.8526 -0.0 0.0 0.0 1.0 0.8526 0.5226 -0.0 -0.0185 -0.009 0.0275 -9.874 -4.783 14.657 -3.523 -1.707 5.23 -3.294 -1.596 4.889 20 H 1 0.8340 -2.0929 -0.0000 2.2529 76.2281 -34.1137 -72.6948 -3.2289 0.0000 -0.0001 86.4216 -23.9203 -62.5013 -3.2289 0.0000 -0.0001 28.1467 -4.9988 0.0000 -7.6240 -14.8749 -0.0007 -2.8999 1.1619 -0.0003 -0.0003 -263.0143 -424.2818 -69.0557 -157.2294 0.0035 29.1323 -0.0004 0.0001 -0.0000 -255.7128 -469.3622 -119.3722 -0.0022 -0.0008 -1.8024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 4-A -552.8636413 3.783586 0. 3.750482 5.821E-9 2.509E-5 45.728012,0.7392442,-46.4672562,34.3840797,0.2462957,-0.0055072 C01 [X(C13H7N1)] -0.6965922 0.5480796 -0.0041697 -0.000006354 0.000105014 -0.000001031 -0.000058048 -0.000057286 0.000001203 0.000051621 -0.000032546 -0.000000831 -0.000012682 0.000001504 -0.000005208 -0.000041990 -0.000047484 0.000002639 0.000012328 0.000040325 0.000000472 -0.000013624 -0.000012524 -0.000003511 0.000013924 -0.000039142 0.000001010 -0.000033126 0.000048797 0.000002718 0.000008944 -0.000019639 0.000000577 0.000006018 0.000018976 0.000000093 -0.000019263 -0.000005222 0.000000040 0.000040732 -0.000036616 0.000000218 0.000000456 -0.000013577 0.000000415 0.000007278 0.000000968 -0.000000382 0.000028560 0.000017726 0.000000028 -0.000004295 0.000012395 0.000001092 -0.000003498 0.000000537 -0.000000474 0.000006890 0.000004248 -0.000000111 -0.000008332 0.000005224 0.000000023 0.000024462 0.000008322 0.000001020 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6886,1.6972,-.0016;.9784,.4532,-.0007;-.4487,.4553,-.006;-2.4143,-.7512,-.0099;-3.1504,-1.9732,-.0092;-4.4878,-1.7379,-.0149;-5.5014,-.7946,-.0213;-4.6063,.2067,-.0208;-3.2317,.4931,-.0165;-2.5924,1.7329,-.0176;-1.1632,1.7448,-.0123;-.4185,2.9728,-.013;.9766,2.9539,-.0078;2.7797,1.6939,.0025;1.5118,-.4973,.004;-2.6942,-2.9672,-.0047;-6.5975,-.8633,-.0252;-3.1584,2.6632,-.0224;-.9457,3.926,-.0177;1.5414,3.8854,-.0083;-1.0752,-.7182,-.005; Gaussian 16 GINC-CIBELES2-208 ZGHIDA acridine-H2.b2.q3.m4 EM64L-G16RevB.01 57 C1[X(C13H7N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6886,1.6972,-.0016;.9784,.4532,-.0007;-.4487,.4553,-.006;-2.4143,-.7512,-.0099;-3.1504,-1.9732,-.0092;-4.4878,-1.7379,-.0149;-5.5014,-.7946,-.0213;-4.6063,.2067,-.0208;-3.2317,.4931,-.0165;-2.5924,1.7329,-.0176;-1.1632,1.7448,-.0123;-.4185,2.9728,-.013;.9766,2.9539,-.0078;2.7797,1.6939,.0025;1.5118,-.4973,.004;-2.6942,-2.9672,-.0047;-6.5975,-.8633,-.0252;-3.1584,2.6632,-.0224;-.9457,3.926,-.0177;1.5414,3.8854,-.0083;-1.0752,-.7182,-.005; acridine-H2.b2.q3.m4 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 10 11 18 12 13 19 20 1.4324 1.4443 1.0911 1.4272 1.0899 1.4742 1.3303 1.4266 1.4887 1.3395 1.3579 1.0937 1.3847 1.343 1.0983 1.4042 1.395 1.4293 1.0889 1.4362 1.3953 1.0892 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.7454 119.5413 119.7133 119.6373 120.9805 119.3822 119.0709 118.0116 122.9175 115.635 122.4713 121.8937 111.0861 124.2858 124.6281 147.033 91.1482 133.4688 135.383 143.5633 111.5343 119.4234 129.0423 117.7491 121.4114 120.8395 118.5136 119.7811 121.7054 120.4517 119.8247 119.7236 120.3136 119.2333 120.4531 119.5027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 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 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 0.0009 -179.9986 -179.9985 0.002 -0.0011 179.9994 179.9983 -0.0013 0.0 179.9995 179.9995 -0.001 179.9994 -0.0008 -0.0001 179.9997 -179.9998 -0.0004 -0.0026 179.9986 179.9999 0.0011 0.0025 -179.9986 -180.0 -0.001 179.9983 0.0009 -0.0001 179.9987 0.0022 179.9989 -0.0023 -179.9989 0.0004 -179.9984 0.0006 -179.9992 179.9993 -0.0005 -0.0001 -179.9999 179.9997 -0.0001 0.0007 -179.9995 -179.9995 0.0003 0.0003 179.9998 -179.9996 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00301 0.00622 0.00956 0.00988 0.01096 0.01229 0.01565 0.01689 0.01916 0.01996 0.02206 0.02279 0.02451 0.02571 0.02608 0.02713 0.02864 0.03319 0.06564 0.07104 0.09963 0.11152 0.11244 0.11627 0.11873 0.12280 0.12583 0.15177 0.17074 0.17525 0.18327 0.19118 0.19500 0.20094 0.20723 0.21849 0.26133 0.28290 0.29347 0.32296 0.32785 0.33452 0.34701 0.34983 0.35581 0.35751 0.35828 0.35866 0.35886 0.38299 0.40007 0.42497 0.44559 0.45233 0.47352 0.52577 0.54723 Angle between quadratic step and forces= 29.07 degrees. 1 2 0.00009409 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.70687 2.72941 2.06192 2.69700 2.05970 2.78582 2.51385 2.69580 2.81324 2.53132 2.56611 2.06675 2.61671 2.53785 2.07549 2.65350 2.63611 2.70099 2.05778 2.71399 2.63667 2.05832 2.05870 2.10740 2.08639 2.08939 2.08806 2.11151 2.08361 2.07818 2.05969 2.14531 2.01821 2.13753 2.12745 1.93882 2.16920 2.17517 2.56621 1.59084 2.32947 2.36288 2.50565 1.94664 2.08433 2.25221 2.05511 2.11903 2.10905 2.06845 2.09057 2.12416 2.10228 2.09134 2.08957 2.09987 2.08101 2.10230 2.08572 0.00002 -3.14157 -3.14157 0.00004 -0.00002 3.14158 3.14156 -0.00002 0.00000 3.14158 3.14158 -0.00002 3.14158 -0.00001 -0.00000 3.14159 -3.14159 -0.00001 -0.00005 3.14157 3.14159 0.00002 0.00004 -3.14157 -3.14159 -0.00002 3.14156 0.00002 -0.00000 3.14157 0.00004 3.14157 -0.00004 -3.14157 0.00001 -3.14156 0.00001 -3.14158 3.14158 -0.00001 -0.00000 -3.14159 3.14159 -0.00000 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14159 -0.00000 0.00006 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00021 0.00000 -0.00009 0.00001 0.00007 -0.00002 0.00002 0.00005 0.00007 0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00006 -0.00019 0.00013 -0.00002 -0.00010 0.00012 -0.00005 0.00011 -0.00006 0.00000 -0.00004 0.00004 -0.00007 -0.00030 0.00037 0.00016 -0.00021 0.00026 -0.00005 0.00024 -0.00013 -0.00007 0.00020 0.00005 -0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00005 -0.00006 -0.00003 0.00012 -0.00009 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00000 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00021 -0.00021 0.00000 -0.00009 0.00001 0.00007 -0.00002 0.00002 0.00005 0.00007 0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00006 -0.00019 0.00013 -0.00002 -0.00010 0.00012 -0.00005 0.00011 -0.00006 0.00000 -0.00004 0.00004 -0.00007 -0.00030 0.00037 0.00016 -0.00021 0.00026 -0.00005 0.00024 -0.00013 -0.00007 0.00020 0.00005 -0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00005 -0.00006 -0.00003 0.00012 -0.00009 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00000 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 2.70708 2.72921 2.06193 2.69691 2.05971 2.78589 2.51383 2.69582 2.81329 2.53139 2.56613 2.06673 2.61666 2.53784 2.07551 2.65349 2.63607 2.70104 2.05778 2.71400 2.63669 2.05832 2.05870 2.10747 2.08620 2.08952 2.08804 2.11141 2.08373 2.07813 2.05980 2.14526 2.01822 2.13748 2.12748 1.93875 2.16889 2.17554 2.56637 1.59063 2.32973 2.36283 2.50589 1.94651 2.08426 2.25241 2.05516 2.11899 2.10903 2.06847 2.09060 2.12411 2.10229 2.09139 2.08951 2.09984 2.08113 2.10221 2.08573 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 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00000 0.00000 -3.14159 0.00000 -3.14159 -0.00000 3.14159 0.00000 3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.000453 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.803527e-08 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 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 10 11 18 12 13 19 20 1.4324 1.4443 1.0911 1.4272 1.0899 1.4742 1.3303 1.4266 1.4887 1.3395 1.3579 1.0937 1.3847 1.343 1.0983 1.4042 1.395 1.4293 1.0889 1.4362 1.3953 1.0892 1.0894 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.7454 119.5413 119.7133 119.6373 120.9805 119.3822 119.0709 118.0116 122.9175 115.635 122.4713 121.8937 111.0861 124.2858 124.6281 147.033 91.1482 133.4688 135.383 143.5633 111.5343 119.4234 129.0423 117.7491 121.4114 120.8395 118.5136 119.7811 121.7054 120.4517 119.8247 119.7236 120.3136 119.2333 120.4531 119.5027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 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 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0009 -179.9986 -179.9985 0.002 -0.0011 179.9994 179.9983 -0.0013 0.0 179.9995 179.9995 -0.001 -180.0006 -0.0008 -0.0001 179.9997 180.0002 -0.0004 -0.0026 179.9986 179.9999 0.0011 0.0025 -179.9986 180.0 -0.001 179.9983 0.0009 -0.0001 -180.0013 0.0022 -180.0011 -0.0023 180.0011 0.0004 180.0016 0.0006 180.0008 -180.0007 -0.0005 -0.0001 -179.9999 -180.0003 -0.0001 0.0007 180.0005 180.0005 0.0003 0.0003 -180.0002 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 245 A 245 A 245 441 245 46 43 740.9589419554 21 21 21 1.00e+00 60 F 0.000000 1.432413 0.000000 2.471955 1.427193 0.000000 4.777900 3.600190 2.306291 0.000000 6.073486 4.789004 3.632654 1.426555 0.000000 7.067346 5.889022 4.596064 2.296275 1.357925 0.000000 7.609516 6.598893 5.204942 3.087400 2.629920 1.384702 0.000000 6.468990 5.590235 4.165030 2.392182 2.621373 1.948206 1.342973 0.000000 5.065474 4.210323 2.783200 1.488702 2.467568 2.560268 2.609508 1.404174 0.000000 4.281170 3.793272 2.495566 2.490495 3.747870 3.954627 3.853601 2.526913 1.394969 0.000000 2.852162 2.500943 1.474193 2.791976 4.215696 4.814771 5.026761 3.771092 2.417750 1.429305 0.000000 2.463172 2.880987 2.517745 4.225091 5.650303 6.224931 6.326818 5.018897 3.750078 2.502633 1.436181 0.000000 1.444344 2.500655 2.876555 5.022511 6.427101 7.202228 7.484321 6.222241 4.874959 3.772090 2.457752 1.395267 0.000000 1.091124 2.187139 3.457863 5.740705 6.972271 8.036966 8.646883 7.534273 6.130137 5.372282 3.943213 3.444517 2.199763 0.000000 2.201611 1.089947 2.179744 3.934350 4.890245 6.126537 7.019541 6.158557 4.845808 4.671087 3.490366 3.970923 3.492427 2.531483 0.000000 6.400415 5.018712 4.093319 2.233599 1.093678 2.174382 3.549740 3.705350 3.501724 4.701211 4.954445 6.361005 6.966602 7.189466 4.877616 0.000000 8.672723 7.689535 6.288596 4.184747 3.621450 2.283899 1.098303 2.260464 3.628869 4.772970 6.027795 7.272956 8.481643 9.719648 8.117649 4.434244 0.000000 4.942301 4.690161 3.495323 3.494556 4.636418 4.597544 4.176841 2.851539 2.171421 1.088928 2.196455 2.757279 4.145181 6.016701 5.639151 5.649514 4.925865 0.000000 3.450632 3.970200 3.506117 4.902329 6.297685 6.680286 6.560341 5.218597 4.124423 2.742499 2.192034 1.089213 2.154108 4.342945 5.060134 7.111477 7.408150 2.547666 0.000000 2.193137 3.478061 3.965692 6.094756 7.505750 8.244595 8.455998 7.164398 5.855850 4.660714 3.449259 2.162038 1.089419 2.517208 4.382802 8.055975 9.423031 4.856159 2.487479 0.000000 3.670552 2.364277 1.330270 1.339515 2.425116 3.561649 4.426863 3.650277 2.473403 2.882769 2.464605 3.749049 4.206466 4.547339 2.596458 2.771069 5.524260 3.971673 4.646057 5.295338 0.000000 C13H7N(3+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.5702,.7034,0;-2.3322,1.424,0;-1.0983,.707,0;1.2073,.7659,0;2.4567,1.4544,0;3.4961,.5806,0;3.9004,-.7437,0;2.6241,-1.1616,0;1.291,-.7204,0;.1165,-1.473,0;-1.1263,-.7669,0;-2.3861,-1.4565,0;-3.5839,-.7408,0;-4.5127,1.2532,0;-2.3174,2.5139,0;2.5601,2.5432,0;4.8834,-1.2336,0;.14,-2.5617,0;-2.4077,-2.5455,0;-4.5396,-1.2638,0;.032,1.4085,0; 2.2415193 0.4699778 0.3885176 1 -552.863641343 3.7836 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=916754491. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.70D-14 1.52D-09 XBig12= 3.60D+03 3.18D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.70D-14 1.52D-09 XBig12= 5.69D+02 7.13D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 4.39D+01 2.19D+00. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 4.00D-01 7.43D-02. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 2.13D-03 4.98D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 1.26D-05 2.89D-04. 57 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 5.04D-08 2.06D-05. 31 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 1.44D-10 9.60D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 5.27D-13 6.52D-08. 1 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 2.67D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 470 with 66 vectors. Isotropic polarizability for W= 0.000000 174.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.707 6.309 134.714 -0.000 -0.000 41.991 815.781 16.790 306.446 -0.001 -0.000 68.045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.02987 0.03824 -0.02193 0.08306 0.00432 0.23406 -0.02733 0.21394 -0.00208 0.01281 0.02798 0.00950 0.01582 -0.00614 -0.00652 0.00515 0.03297 -0.00163 -0.00300 -0.00424 0.01174 11.19401 14.32967 -8.21915 31.12642 1.62069 87.71013 -10.23960 80.16801 -0.77891 4.80162 10.48501 3.55819 5.92923 -9.14940 -9.71137 7.67385 49.12959 -2.43033 -4.47016 -6.32035 1.26450 3.99430 5.11318 -2.93280 11.10668 0.57830 31.29715 -3.65374 28.60594 -0.27793 1.71334 3.74131 1.26965 2.11570 -3.26473 -3.46526 2.73822 17.53066 -0.86720 -1.59507 -2.25526 0.45120 3.73392 4.77986 -2.74161 10.38266 0.54060 29.25695 -3.41556 26.74117 -0.25982 1.60165 3.49742 1.18689 1.97778 -3.05191 -3.23936 2.55972 16.38787 -0.81067 -1.49109 -2.10824 0.42179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.205712 -0.207930 0.030402 0.037503 -0.012344 0.313919 0.051030 -0.383802 -0.030466 -0.031414 -0.150051 -0.091753 -0.134170 0.024882 -0.024522 -0.003844 0.016074 0.001251 -0.011258 0.014916 -0.189070 -0.207661 -0.216209 0.008068 -0.029063 -0.009284 -0.313653 -0.011652 0.448233 -0.061195 -0.065204 -0.166361 -0.099931 -0.128045 -0.014559 0.034950 0.016149 -0.001632 0.010661 0.020709 -0.005952 -0.149620 0.413372 0.424139 -0.038470 -0.008440 0.021628 -0.000266 -0.039378 -0.064432 0.091661 0.096618 0.316413 0.191684 0.262215 -0.010323 -0.010428 -0.012306 -0.014442 -0.011911 -0.009451 -0.008965 0.338690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.004693 0.005317 -0.001200 -0.057729 -0.015155 0.295452 -0.036429 -0.149064 -0.008685 0.002433 -0.000720 -0.002942 0.000284 -0.025865 0.006611 -0.007418 -0.010090 -0.001144 0.001257 0.020484 -0.076902 -0.000018 -0.000002 -0.000000 -0.000003 0.000005 -0.000012 0.000001 -0.000006 0.000000 0.000001 0.000002 0.000002 0.000001 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 0.000013 -0.000011 -0.000003 0.000004 0.000001 0.000005 -0.000001 -0.000006 -0.000006 -0.000002 0.000003 -0.000002 0.000002 -0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000012 PT3413S 2020-01-31T17:36:31.000 -14.85763 -10.80918 -10.80129 -10.77216 -10.76114 -10.75865 -10.75222 -10.75141 -10.74349 -10.73790 -10.72945 -10.72843 -10.71800 -10.71310 -1.47533 -1.42773 -1.36419 -1.33253 -1.29717 -1.27038 -1.24694 -1.18381 -1.14786 -1.10857 -1.09154 -1.06696 -1.03803 -1.01437 -1.00448 -0.97467 -0.95824 -0.94544 -0.94440 -0.93681 -0.92508 -0.90765 -0.90084 -0.85990 -0.85385 -0.85020 -0.83317 -0.79007 -0.78503 -0.77025 -0.76180 -0.73085 -0.59806 -0.59117 -0.54508 -0.51639 -0.48012 -0.46606 -0.37937 -0.34864 -0.32917 -0.32191 -0.31988 -0.29710 -0.29098 -0.27613 -0.27534 -0.25756 -0.25080 -0.23874 -0.21455 -0.20493 -0.18563 -0.17598 -0.15601 -0.15050 -0.13221 -0.08062 -0.06898 -0.04194 -0.03163 -0.00995 0.00116 0.00648 0.00967 0.02701 0.03871 0.05617 0.05999 0.06330 0.07459 0.08595 0.08853 0.11025 0.11060 0.11998 0.12222 0.13373 0.13455 0.13617 0.14479 0.16474 0.16728 0.18948 0.19472 0.22260 0.24208 0.24717 0.29270 0.32124 0.32378 0.33237 0.36281 0.36445 0.36734 0.37416 0.38369 0.39643 0.40190 0.41898 0.42217 0.42667 0.44919 0.45840 0.48180 0.51237 0.53859 0.55953 0.56693 0.58797 0.62217 0.63788 0.67892 0.69826 0.70000 0.70714 0.72437 0.73906 0.75271 0.76841 0.80117 0.82078 0.82687 0.84157 0.86972 0.88158 0.89026 0.89759 0.91030 0.92907 0.96138 0.97383 0.99731 1.06528 1.09574 1.12356 1.12751 1.17303 1.22253 1.23670 1.24669 1.27587 1.28195 1.29576 1.31620 1.32356 1.36527 1.37290 1.38282 1.38718 1.39788 1.40632 1.40865 1.43970 1.44783 1.48082 1.49038 1.52181 1.55305 1.55345 1.58116 1.60797 1.66242 1.67255 1.68495 1.69262 1.72317 1.72757 1.75584 1.80829 1.81452 1.81895 1.82859 1.85877 1.87323 1.88905 1.92039 1.94592 1.95528 1.95787 1.98924 1.99349 2.01280 2.03781 2.06007 2.06364 2.08685 2.09474 2.11072 2.12404 2.14683 2.16020 2.16753 2.18932 2.20944 2.22474 2.23161 2.24609 2.25534 2.33058 2.41144 2.43470 2.48234 2.54268 2.55965 2.61147 2.63677 2.69021 2.73490 2.76548 2.80374 2.85463 2.97077 2.97632 3.02785 3.08757 3.29175 3.52442 3.55843 3.59929 3.62897 3.64377 3.66944 3.73316 3.88188 3.89401 3.93923 4.00126 4.02024 4.16439 4.33477 -14.85341 -10.79722 -10.78986 -10.77058 -10.76291 -10.75743 -10.75236 -10.74813 -10.74206 -10.73279 -10.72815 -10.72398 -10.71571 -10.70995 -1.46611 -1.41191 -1.35106 -1.32278 -1.28882 -1.25281 -1.23389 -1.17163 -1.13682 -1.10055 -1.07413 -1.05514 -1.02768 -1.00570 -0.99456 -0.96776 -0.95031 -0.94037 -0.93162 -0.92558 -0.92037 -0.90366 -0.87436 -0.85534 -0.84942 -0.82177 -0.79836 -0.76166 -0.75620 -0.70016 -0.66172 -0.65741 -0.56833 -0.52572 -0.51886 -0.48295 -0.45699 -0.43819 -0.35394 -0.34177 -0.32512 -0.31300 -0.29841 -0.29071 -0.28309 -0.27244 -0.26689 -0.25193 -0.24409 -0.23234 -0.20810 -0.20005 -0.17824 -0.17066 -0.15197 -0.14553 -0.12420 -0.07284 -0.06039 -0.03598 -0.02071 -0.00360 0.01013 0.01887 0.02333 0.04044 0.04480 0.06386 0.07099 0.07703 0.08408 0.09636 0.09865 0.11813 0.12396 0.12760 0.12929 0.14105 0.14305 0.14380 0.16081 0.18074 0.18366 0.20247 0.20319 0.23608 0.25204 0.25870 0.30402 0.32471 0.33357 0.33653 0.36586 0.37029 0.37196 0.37715 0.38833 0.40157 0.40671 0.42805 0.43216 0.43331 0.45485 0.46561 0.48695 0.51751 0.54484 0.56524 0.57352 0.59576 0.62830 0.64388 0.68564 0.70720 0.71173 0.71932 0.72975 0.75425 0.75824 0.77854 0.80914 0.83347 0.83638 0.85762 0.87646 0.89803 0.90665 0.90925 0.93269 0.94530 0.97490 0.99926 1.00844 1.07110 1.10135 1.13890 1.14390 1.17813 1.22852 1.24983 1.26067 1.28510 1.29304 1.31897 1.32495 1.33381 1.37594 1.38309 1.39236 1.39891 1.40861 1.41863 1.42191 1.45903 1.45973 1.49491 1.50313 1.53585 1.56143 1.56323 1.58819 1.62081 1.67488 1.68154 1.69880 1.70035 1.74490 1.74586 1.76854 1.81591 1.82381 1.83439 1.83966 1.86453 1.87826 1.89817 1.92565 1.95382 1.96223 1.96381 1.99829 2.00165 2.02138 2.05374 2.06851 2.06922 2.09161 2.10318 2.11572 2.13192 2.15795 2.16999 2.17547 2.20026 2.21662 2.23145 2.24225 2.25340 2.26049 2.33809 2.41829 2.44097 2.48803 2.54811 2.56920 2.61837 2.64569 2.69691 2.73789 2.76664 2.80611 2.85698 2.97359 2.98541 3.03535 3.09097 3.29562 3.53391 3.56826 3.61166 3.64150 3.65254 3.68128 3.74350 3.89117 3.90865 3.94366 4.00666 4.03035 4.17356 4.34243 4-A. -0.6311 0.7757 -0.0 0.7757 0.6311 0.0 -0.0 0.0 1.0 -0.2115 -0.2019 0.4134 -28.378 -27.092 55.471 -10.126 -9.667 19.793 -9.466 -9.037 18.503 1 C 13 -0.4392 0.8984 0.0 0.8984 0.4392 0.0 -0.0 -0.0 1.0 -0.2188 -0.2053 0.4241 -29.362 -27.553 56.915 -10.477 -9.832 20.309 -9.794 -9.191 18.985 2 C 13 0.0 1.0E-4 1.0 0.0535 0.9986 -1.0E-4 0.9986 -0.0535 -0.0 -0.0385 0.008 0.0305 -5.162 1.074 4.088 -1.842 0.383 1.459 -1.722 0.358 1.364 3 C 13 0.5003 0.8659 -0.0 1.0E-4 0.0 1.0 0.8659 -0.5003 -1.0E-4 -0.0624 -0.0084 0.0709 -8.376 -1.133 9.508 -2.989 -0.404 3.393 -2.794 -0.378 3.172 4 C 13 0.7418 0.6707 -1.0E-4 -0.6707 0.7418 1.0E-4 2.0E-4 -0.0 1.0 -0.026 0.0044 0.0216 -3.495 0.593 2.902 -1.247 0.212 1.036 -1.166 0.198 0.968 5 C 13 -0.3687 0.9295 -0.0 0.0 0.0 1.0 0.9295 0.3687 -0.0 -0.4309 -3.0E-4 0.4311 -57.817 -0.036 57.853 -20.631 -0.013 20.643 -19.286 -0.012 19.298 6 C 13 0.0 1.0E-4 1.0 0.417 0.9089 -1.0E-4 0.9089 -0.417 0.0 -0.0394 -0.0284 0.0677 -5.284 -3.807 9.091 -1.886 -1.358 3.244 -1.763 -1.27 3.032 7 C 13 0.9852 0.1712 0.0 -0.0 0.0 1.0 -0.1712 0.9852 -0.0 -0.4097 -0.0644 0.4741 -54.978 -8.646 63.624 -19.618 -3.085 22.703 -18.339 -2.884 21.223 8 C 13 0.2544 0.9671 0.0 0.9671 -0.2544 -0.0 0.0 -0.0 1.0 -0.0635 -0.0282 0.0917 -8.518 -3.782 12.3 -3.04 -1.349 4.389 -2.841 -1.261 4.103 9 C 13 -0.0715 0.9974 0.0 0.9974 0.0715 -0.0 0.0 -0.0 1.0 -0.0654 -0.0312 0.0966 -8.773 -4.192 12.965 -3.13 -1.496 4.626 -2.926 -1.398 4.325 10 C 13 0.044 0.999 -0.0 0.999 -0.044 -0.0 0.0 0.0 1.0 -0.1664 -0.15 0.3164 -22.328 -20.131 42.46 -7.967 -7.183 15.151 -7.448 -6.715 14.163 11 C 13 0.3068 0.9518 0.0 0.9518 -0.3068 -0.0 0.0 -0.0 1.0 -0.1009 -0.0908 0.1917 -13.537 -12.185 25.722 -4.83 -4.348 9.178 -4.515 -4.065 8.58 12 C 13 0.9989 -0.0461 -0.0 0.0461 0.9989 -0.0 0.0 0.0 1.0 -0.1342 -0.128 0.2622 -18.006 -17.181 35.187 -6.425 -6.13 12.556 -6.006 -5.731 11.737 13 C 13 0.4437 0.8962 0.0 -0.0 0.0 1.0 0.8962 -0.4437 0.0 -0.0274 -0.0103 0.0377 -14.6 -5.508 20.108 -5.21 -1.965 7.175 -4.87 -1.837 6.707 14 H 1 0.994 -0.1092 0.0 -0.0 -0.0 1.0 0.1092 0.994 0.0 -0.0252 -0.0104 0.0357 -13.471 -5.564 19.035 -4.807 -1.985 6.792 -4.493 -1.856 6.349 15 H 1 -0.0 0.0 1.0 0.9495 0.3138 -0.0 -0.3138 0.9495 -0.0 -0.0123 -0.0063 0.0186 -6.566 -3.359 9.924 -2.343 -1.198 3.541 -2.19 -1.12 3.31 16 H 1 0.0 0.0 1.0 0.4126 0.9109 -0.0 0.9109 -0.4126 -0.0 -0.0144 -0.0062 0.0206 -7.706 -3.309 11.015 -2.75 -1.181 3.93 -2.57 -1.104 3.674 17 H 1 0.0 -0.0 1.0 0.9929 0.1189 -0.0 -0.1189 0.9929 0.0 -0.0119 0.0011 0.0108 -6.355 0.594 5.761 -2.268 0.212 2.056 -2.12 0.198 1.922 18 H 1 0.9992 -0.0392 -1.0E-4 1.0E-4 -0.0 1.0 0.0392 0.9992 0.0 -0.0113 -0.0095 0.0208 -6.033 -5.042 11.075 -2.153 -1.799 3.952 -2.012 -1.682 3.694 19 H 1 -0.5226 0.8526 -0.0 0.0 0.0 1.0 0.8526 0.5226 -0.0 -0.0185 -0.009 0.0275 -9.874 -4.783 14.657 -3.523 -1.707 5.23 -3.294 -1.596 4.889 20 H 1 -3.5423 -1.9694 -0.0004 0.0007 0.0010 1.4618 89.5138 104.3707 203.5206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 89.5138 104.3706 203.5206 213.0126 235.0066 271.7983 339.0100 353.1579 406.0831 406.6695 443.8818 458.7447 464.9882 535.1832 569.4727 581.7742 641.2363 679.8278 680.9614 739.6913 742.5347 753.5125 795.5586 848.3593 860.3368 875.6823 916.7739 931.4390 939.6161 978.3998 1009.4574 1043.9235 1054.6203 1127.4359 1154.8596 1191.8281 1197.5804 1232.7037 1241.4845 1300.7506 1337.9507 1351.2270 1412.3092 1418.8021 1432.0238 1446.6941 1476.5283 1561.7295 1586.0498 1667.9095 3098.1480 3146.4641 3183.9918 3190.7266 3195.4384 3195.7652 3201.1370 5.3932 4.1895 2.6272 4.4225 5.2528 2.9323 3.2344 7.5236 4.2347 5.5615 8.5100 3.4906 4.7808 7.5054 7.8344 6.8089 3.7317 7.9440 1.7991 1.9749 6.7713 1.5060 4.1064 1.5997 1.4452 5.8673 3.4104 4.6072 1.5582 1.6774 1.5157 2.5316 1.3341 1.8884 3.0562 2.0995 1.8308 4.8848 1.7577 2.2358 2.8276 2.4719 4.1683 4.3509 1.6516 2.5924 4.2400 5.7547 4.9139 8.4953 1.1053 1.0953 1.0954 1.0939 1.0963 1.0959 1.0986 0.0255 0.0269 0.0641 0.1182 0.1709 0.1276 0.2190 0.5529 0.4114 0.5419 0.9879 0.4328 0.6090 1.2666 1.4969 1.3578 0.9041 2.1632 0.4915 0.6366 2.1997 0.5038 1.5313 0.6783 0.6303 2.6508 1.6888 2.3550 0.8106 0.9461 0.9100 1.6255 0.8742 1.4143 2.4016 1.7571 1.5470 4.3734 1.5961 2.2288 2.9823 2.6591 4.8986 5.1603 1.9956 3.1967 5.4463 8.2696 7.2830 13.9242 6.2509 6.3890 6.5429 6.5616 6.5954 6.5942 6.6328 12.4668 0.0036 0.6056 3.4214 20.9712 2.6094 0.0000 92.1672 7.6808 5.3425 85.7515 6.2144 1.7829 20.3475 90.0052 8.5641 0.0009 25.9556 36.6691 0.0119 50.9099 44.9685 26.9500 46.9101 0.8051 138.9213 373.9521 90.3564 6.4916 14.1759 1.2966 76.6126 26.1297 20.4305 49.8764 41.4218 5.8720 43.8739 115.2504 144.5369 13.7092 119.2228 71.7363 120.1334 195.1954 10.4814 33.5947 28.7308 171.1400 81.9321 539.8058 243.6606 37.8620 11.4681 7.0184 153.0466 113.6244 -0.00 -0.00 0.25 -0.00 -0.00 0.02 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 -0.00 0.01 0.00 -0.00 0.18 -0.00 -0.00 0.27 -0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.22 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 -0.00 0.23 -0.00 -0.00 0.42 -0.00 -0.00 0.03 0.00 -0.00 0.01 -0.00 -0.00 0.44 0.00 0.00 -0.25 0.00 -0.00 -0.09 0.00 -0.00 0.40 0.00 0.00 -0.19 0.00 -0.00 -0.13 0.00 0.00 -0.21 -0.00 0.00 -0.06 -0.00 -0.00 0.05 0.00 0.00 0.25 0.00 0.00 0.14 -0.00 -0.00 -0.11 -0.00 -0.00 -0.18 -0.00 0.00 -0.11 -0.00 0.00 -0.07 -0.00 -0.00 0.03 0.00 -0.00 0.21 0.00 -0.00 0.17 0.00 -0.00 -0.27 -0.00 0.00 -0.37 0.00 0.00 0.44 -0.00 -0.00 -0.23 -0.00 0.00 -0.09 0.00 -0.00 0.37 0.00 -0.00 0.32 -0.00 0.00 0.00 -0.00 0.00 0.21 0.00 0.00 -0.14 -0.00 0.00 -0.08 -0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.02 0.00 -0.00 -0.13 -0.00 -0.00 0.02 0.00 -0.00 0.08 0.00 -0.00 0.12 0.00 -0.00 0.02 0.00 -0.00 -0.09 0.00 -0.00 -0.07 -0.00 0.00 0.72 0.00 0.00 -0.35 -0.00 0.00 0.17 0.00 -0.00 -0.30 0.00 -0.00 0.22 0.00 -0.00 -0.15 0.00 -0.00 -0.16 -0.00 0.00 -0.10 -0.00 -0.00 -0.04 -0.00 0.00 -0.06 -0.00 -0.00 -0.13 0.00 -0.00 0.19 -0.00 -0.00 -0.01 -0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 -0.00 0.15 0.00 -0.00 0.23 0.00 0.00 -0.03 -0.00 0.00 -0.22 -0.00 0.00 -0.16 -0.00 0.00 0.25 0.00 -0.00 -0.35 -0.00 -0.00 0.04 -0.00 -0.00 -0.16 0.00 0.00 -0.24 0.00 0.00 -0.12 -0.00 0.00 -0.29 -0.00 0.00 0.62 -0.00 -0.00 0.09 0.06 0.19 0.00 0.13 0.02 -0.00 0.01 -0.14 0.00 -0.01 -0.15 -0.00 -0.12 0.05 0.00 -0.02 0.22 0.00 0.02 0.23 0.00 0.09 -0.01 0.00 0.03 -0.16 -0.00 -0.00 -0.16 -0.00 -0.03 -0.15 0.00 -0.11 0.01 0.00 -0.04 0.18 0.00 0.11 0.28 0.00 0.31 0.02 -0.00 -0.35 0.07 0.00 0.07 0.34 0.00 -0.00 -0.16 0.00 -0.28 0.01 0.00 -0.09 0.27 0.00 0.01 -0.17 -0.00 0.00 0.00 -0.06 -0.00 0.00 0.20 -0.00 0.00 -0.10 -0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 0.12 -0.00 -0.00 -0.07 -0.00 -0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.19 -0.00 -0.00 -0.02 0.00 -0.00 -0.07 0.00 -0.00 0.05 0.00 -0.00 -0.48 -0.00 -0.00 0.55 0.00 0.00 0.16 -0.00 -0.00 -0.22 -0.00 -0.00 0.42 0.00 -0.00 -0.19 -0.00 0.00 0.11 -0.00 -0.00 -0.17 -0.00 -0.00 0.01 -0.00 -0.00 0.12 -0.00 -0.00 -0.14 0.00 -0.00 0.08 0.00 -0.00 0.04 0.00 -0.00 0.02 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 -0.00 0.12 0.00 0.00 -0.16 -0.00 0.00 -0.07 -0.00 0.00 0.23 -0.00 0.00 -0.14 -0.00 0.00 0.10 -0.00 -0.00 0.40 0.00 -0.00 -0.08 0.00 0.00 -0.25 0.00 0.00 -0.35 -0.00 0.00 0.55 -0.00 -0.00 -0.37 -0.00 -0.00 -0.12 -0.27 -0.03 0.00 -0.19 -0.07 -0.00 -0.05 -0.03 -0.00 0.06 -0.03 0.00 0.06 -0.10 -0.00 0.18 -0.09 -0.00 0.35 -0.01 0.00 0.28 0.16 -0.00 0.13 0.02 -0.00 0.07 0.06 0.00 -0.04 0.05 0.00 -0.24 0.12 -0.00 -0.26 0.07 0.00 -0.22 0.05 -0.00 -0.21 -0.07 -0.00 0.15 -0.11 -0.00 0.36 -0.01 0.00 0.05 0.06 0.00 -0.26 0.12 -0.00 -0.23 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.05 0.00 -0.00 -0.01 0.00 -0.00 0.26 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 0.15 -0.00 -0.00 -0.15 -0.00 0.00 0.30 -0.00 0.00 -0.03 0.00 0.00 -0.16 -0.00 -0.00 0.12 -0.00 -0.00 -0.07 -0.00 0.00 0.06 0.00 0.00 -0.19 0.00 -0.00 -0.31 0.00 0.00 0.08 -0.00 -0.00 -0.63 0.00 0.00 -0.26 -0.00 -0.00 -0.31 -0.00 0.00 0.10 -0.00 -0.00 -0.10 0.07 0.03 0.00 0.14 -0.13 0.00 0.05 -0.18 -0.00 0.07 0.20 0.00 0.18 0.10 0.00 0.14 0.01 -0.00 -0.09 -0.11 0.00 -0.14 0.21 -0.00 -0.09 0.20 0.00 0.02 -0.01 0.00 -0.07 -0.20 -0.00 -0.17 -0.12 0.00 -0.11 0.03 -0.00 0.15 0.16 0.00 0.27 -0.13 0.00 0.32 0.08 -0.00 -0.18 -0.30 0.00 0.26 -0.00 0.00 -0.29 -0.12 0.00 -0.17 0.15 -0.00 -0.02 -0.01 0.00 -0.06 -0.10 0.00 -0.08 0.02 -0.00 -0.01 0.12 -0.00 0.19 -0.08 0.00 0.23 0.08 -0.00 0.40 0.33 -0.00 -0.17 0.07 -0.00 -0.08 -0.19 -0.00 -0.01 -0.14 -0.00 -0.20 0.08 0.00 -0.16 0.11 -0.00 -0.06 -0.04 0.00 -0.13 -0.15 -0.00 -0.06 -0.11 0.00 -0.27 0.03 0.00 -0.08 0.11 -0.00 -0.23 -0.02 0.00 -0.32 0.08 0.00 0.10 -0.04 0.00 -0.13 -0.16 -0.00 0.19 -0.10 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.00 -0.17 0.00 0.00 0.13 -0.00 -0.00 -0.20 0.00 0.00 0.03 0.00 0.00 0.23 0.00 0.00 -0.19 0.00 -0.00 0.05 0.00 -0.00 -0.14 -0.00 0.00 0.05 -0.00 0.00 -0.02 -0.00 0.00 0.12 0.00 -0.00 0.11 0.00 0.00 0.64 0.00 0.00 -0.19 0.00 -0.00 0.48 -0.00 0.00 0.25 -0.00 -0.00 0.05 -0.00 0.00 0.14 -0.00 0.00 0.02 -0.00 -0.00 -0.05 -0.00 -0.00 -0.09 -0.00 0.00 -0.06 -0.00 -0.00 -0.24 -0.00 -0.00 0.37 0.00 -0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 -0.00 0.09 0.00 -0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.03 -0.00 0.00 0.23 0.00 -0.00 0.06 0.00 -0.00 -0.55 0.00 -0.00 -0.30 0.00 -0.00 0.38 -0.00 0.00 0.28 0.00 0.00 0.02 -0.00 -0.00 0.25 0.09 -0.01 0.00 0.00 0.13 0.00 -0.05 0.07 0.00 -0.11 -0.14 -0.00 -0.09 -0.24 0.00 0.26 0.08 0.00 0.07 -0.10 -0.00 -0.02 0.51 0.00 -0.16 -0.10 -0.00 -0.15 -0.13 -0.00 -0.02 0.04 -0.00 0.09 -0.05 0.00 0.15 -0.02 -0.00 0.03 -0.12 0.00 -0.04 0.14 -0.00 -0.27 -0.23 -0.00 -0.05 -0.34 -0.00 -0.27 -0.13 0.00 0.13 -0.05 0.00 0.14 0.01 0.00 -0.03 0.00 0.00 0.14 -0.21 0.00 0.20 -0.25 -0.00 0.31 0.07 -0.00 0.03 -0.07 0.00 -0.13 -0.03 -0.00 -0.15 -0.06 0.00 0.04 0.10 0.00 0.00 0.11 0.00 -0.11 -0.06 -0.00 -0.12 -0.06 -0.00 -0.01 0.15 0.00 -0.16 0.15 0.00 -0.25 -0.09 0.00 0.31 0.07 0.00 0.01 -0.25 0.00 -0.23 -0.02 -0.00 0.07 0.15 -0.00 -0.22 -0.07 -0.00 0.04 0.14 -0.00 -0.27 -0.06 -0.00 0.20 0.23 0.00 -0.27 0.04 -0.00 -0.11 -0.23 0.00 0.09 -0.07 0.00 -0.03 0.02 0.00 0.01 -0.00 0.00 0.14 0.13 -0.00 -0.17 -0.07 -0.00 -0.11 0.01 0.00 -0.04 -0.06 -0.00 0.13 -0.25 -0.00 0.27 -0.02 0.00 0.14 0.31 -0.00 -0.01 0.11 0.00 -0.23 0.12 0.00 -0.01 -0.23 0.00 -0.12 0.01 -0.00 -0.24 -0.18 0.00 0.14 -0.25 -0.00 0.07 0.32 -0.00 0.16 -0.19 0.00 -0.01 0.09 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.15 -0.00 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.12 0.00 -0.00 -0.17 -0.00 -0.00 0.31 -0.00 -0.00 0.00 -0.00 -0.00 -0.19 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.19 -0.00 0.00 -0.16 0.00 0.00 0.41 -0.00 0.00 -0.55 -0.00 -0.00 -0.10 -0.00 -0.00 0.39 -0.00 -0.00 0.22 0.00 0.00 0.02 -0.00 0.05 -0.00 -0.07 0.13 0.00 -0.02 0.17 0.00 -0.08 0.16 0.00 0.12 -0.01 0.00 0.08 0.03 0.00 0.11 0.04 -0.00 0.10 -0.15 0.00 -0.00 -0.16 -0.00 -0.01 -0.34 0.00 -0.03 -0.21 -0.00 -0.08 -0.20 -0.00 -0.05 -0.03 -0.00 -0.04 -0.01 0.00 -0.17 0.14 -0.00 0.26 -0.02 -0.00 0.16 0.15 0.00 0.01 -0.36 0.00 -0.22 -0.21 0.00 -0.12 0.10 0.00 -0.05 0.45 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.15 0.00 -0.00 0.01 -0.00 0.00 0.06 -0.00 -0.00 0.01 -0.00 -0.00 -0.13 -0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.17 0.00 -0.00 -0.14 -0.00 0.00 -0.16 -0.00 -0.00 0.80 -0.00 0.00 0.17 0.00 0.00 0.32 0.00 -0.00 0.27 0.00 -0.00 -0.07 -0.00 0.00 0.05 -0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.11 -0.00 0.00 0.01 -0.00 -0.00 0.13 -0.00 -0.00 -0.03 -0.00 -0.00 0.04 0.00 0.00 0.04 0.00 -0.00 0.04 -0.00 -0.00 -0.29 -0.00 0.00 -0.07 0.00 0.00 0.28 0.00 0.00 0.68 -0.00 -0.00 -0.14 0.00 0.00 -0.31 0.00 -0.00 -0.42 0.00 -0.00 0.09 0.14 -0.04 0.00 0.10 -0.11 -0.00 -0.02 -0.07 -0.00 -0.21 -0.03 -0.00 -0.17 -0.27 0.00 0.28 0.16 0.00 -0.01 -0.03 -0.00 0.03 -0.24 -0.00 0.06 0.14 0.00 0.10 0.23 -0.00 0.01 0.03 0.00 -0.06 -0.00 0.00 -0.02 0.04 0.00 0.22 0.07 -0.00 0.18 -0.12 0.00 -0.45 -0.25 0.00 -0.04 -0.07 0.00 0.17 0.24 -0.00 -0.06 -0.00 -0.00 -0.08 0.15 -0.00 -0.19 0.16 0.00 -0.00 0.00 -0.09 0.00 -0.00 -0.03 0.00 0.00 -0.06 0.00 -0.00 -0.06 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.03 -0.00 0.00 -0.01 -0.00 0.00 0.14 -0.00 -0.00 -0.07 0.00 0.00 -0.02 -0.00 0.00 0.53 -0.00 -0.00 0.49 0.00 0.00 0.12 0.00 -0.00 0.16 -0.00 0.00 -0.25 -0.00 -0.00 0.21 0.00 0.00 0.54 0.00 -0.00 0.03 -0.04 -0.02 -0.00 -0.07 0.18 -0.00 0.08 0.13 0.00 0.07 -0.14 -0.00 -0.11 -0.08 -0.00 -0.03 0.01 0.00 -0.13 -0.02 -0.00 -0.07 0.06 0.00 0.06 0.12 0.00 0.25 -0.01 0.00 0.07 -0.08 -0.00 -0.10 -0.11 0.00 -0.09 -0.03 0.00 -0.09 -0.09 -0.00 -0.26 0.19 0.00 -0.41 -0.06 0.00 -0.19 -0.13 0.00 0.55 -0.00 -0.00 -0.19 -0.12 -0.00 -0.14 0.06 -0.00 0.15 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.12 -0.00 -0.00 -0.18 0.00 0.00 0.04 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.05 0.00 0.00 0.96 0.00 0.00 0.13 -0.00 0.00 0.07 0.00 -0.00 -0.03 0.00 -0.00 -0.02 0.00 0.00 -0.04 0.00 -0.00 -0.06 -0.00 -0.00 -0.12 0.00 0.00 0.09 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 -0.00 0.00 -0.05 -0.00 -0.00 0.08 0.00 0.00 0.06 -0.00 -0.00 0.33 -0.00 -0.00 0.66 -0.00 0.00 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.26 -0.00 -0.00 -0.48 0.00 0.00 -0.32 -0.00 -0.00 -0.02 0.30 -0.23 0.00 -0.03 0.14 0.00 -0.10 0.05 -0.00 -0.05 0.11 0.00 -0.05 0.21 -0.00 0.03 0.05 0.00 -0.02 -0.20 -0.00 0.05 -0.01 0.00 0.07 -0.09 -0.00 0.11 -0.14 0.00 0.08 0.06 0.00 -0.09 0.19 -0.00 -0.11 0.01 -0.00 0.31 -0.27 0.00 -0.35 0.15 -0.00 -0.02 0.22 0.00 -0.03 -0.22 0.00 0.02 -0.16 -0.00 -0.05 0.20 0.00 -0.21 0.19 0.00 -0.14 -0.13 -0.00 0.02 -0.12 -0.00 -0.13 -0.13 0.00 0.07 0.03 -0.00 0.07 -0.01 -0.00 -0.05 0.07 -0.00 0.01 0.00 0.00 0.02 -0.04 -0.00 0.02 -0.03 0.00 -0.05 0.01 -0.00 -0.07 0.03 0.00 -0.01 -0.01 -0.00 -0.11 -0.08 -0.00 0.24 0.25 -0.00 -0.10 -0.34 0.00 -0.38 -0.14 -0.00 -0.23 0.10 0.00 0.04 -0.01 0.00 -0.09 0.03 -0.00 -0.47 -0.07 0.00 0.18 0.41 -0.00 0.05 0.03 0.00 0.09 -0.14 0.00 -0.04 0.07 -0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.12 -0.21 0.00 0.05 -0.10 0.00 -0.00 0.34 -0.00 -0.12 -0.06 0.00 -0.13 0.14 -0.00 0.02 -0.11 0.00 0.02 -0.01 -0.00 -0.05 0.13 -0.00 0.05 0.05 -0.00 0.02 -0.29 -0.00 -0.22 0.08 0.00 0.55 -0.25 0.00 -0.05 0.27 -0.00 0.19 -0.11 -0.00 -0.13 0.15 0.00 0.05 0.07 -0.00 -0.04 -0.09 -0.00 0.00 -0.00 -0.06 -0.00 0.00 0.09 -0.00 -0.00 -0.05 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.06 0.00 -0.00 -0.16 0.00 0.00 0.06 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.21 -0.00 0.00 -0.34 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.86 -0.00 0.00 -0.17 0.00 0.00 0.16 -0.00 -0.00 0.01 0.00 0.00 -0.16 0.00 0.00 0.13 -0.00 0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 -0.00 0.09 0.00 0.00 -0.05 0.00 -0.00 0.04 -0.00 -0.00 0.08 -0.00 0.00 0.60 0.00 0.00 -0.47 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.42 0.00 -0.00 -0.34 -0.00 -0.00 -0.25 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.03 -0.00 -0.00 0.03 -0.00 0.00 -0.14 0.00 -0.00 0.15 -0.00 -0.00 0.11 0.00 0.00 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.17 -0.00 0.00 0.68 0.00 -0.00 -0.67 0.00 0.00 -0.00 -0.06 -0.02 -0.00 0.04 0.13 0.00 0.07 -0.06 -0.00 0.03 0.02 -0.00 -0.05 0.06 -0.00 0.06 0.01 -0.00 0.10 -0.11 0.00 0.01 -0.09 0.00 -0.15 0.16 0.00 -0.07 -0.07 0.00 -0.01 -0.04 -0.00 0.00 0.06 0.00 0.01 -0.05 -0.00 -0.17 -0.20 0.00 0.20 0.14 -0.00 -0.51 0.10 0.00 0.40 0.47 0.00 0.10 -0.07 -0.00 0.03 0.07 -0.00 0.12 -0.24 0.00 0.01 -0.02 -0.00 0.03 0.01 0.00 -0.03 -0.04 -0.00 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.03 -0.05 0.00 -0.01 0.03 -0.00 -0.08 -0.09 -0.00 -0.01 0.05 0.00 0.01 -0.02 -0.00 0.02 0.02 0.00 0.01 -0.00 0.00 0.01 -0.02 -0.00 -0.02 0.02 0.00 0.08 0.09 -0.00 -0.14 -0.04 0.00 0.19 -0.07 -0.00 0.38 0.86 -0.00 0.02 0.02 -0.00 0.02 -0.02 0.00 -0.06 0.09 -0.00 0.01 -0.01 -0.00 0.07 0.08 0.00 -0.08 -0.09 -0.00 -0.03 0.08 0.00 -0.00 -0.02 -0.00 0.02 0.02 -0.00 -0.00 -0.01 -0.00 0.08 0.01 0.00 0.00 -0.04 -0.00 -0.07 0.11 -0.00 -0.04 -0.05 -0.00 0.02 -0.02 0.00 0.08 -0.03 -0.00 -0.05 0.00 0.00 0.34 0.54 0.00 -0.52 -0.10 -0.00 -0.29 0.05 0.00 0.01 -0.15 0.00 0.12 -0.06 -0.00 0.27 -0.04 0.00 -0.11 0.11 -0.00 0.01 -0.05 0.00 -0.06 0.02 0.00 -0.02 0.04 0.00 0.12 -0.02 0.00 0.00 0.15 -0.00 -0.09 -0.02 0.00 0.05 -0.02 0.00 0.01 0.03 -0.00 -0.03 -0.04 0.00 -0.05 -0.00 0.00 -0.01 -0.04 -0.00 0.20 0.17 -0.00 -0.01 -0.20 -0.00 -0.07 0.03 0.00 -0.11 -0.06 -0.00 0.20 0.04 -0.00 0.12 -0.04 0.00 0.02 0.04 -0.00 -0.45 -0.05 0.00 0.31 -0.23 0.00 -0.35 0.52 -0.00 -0.03 -0.10 -0.00 -0.04 -0.02 0.00 0.04 -0.03 0.00 -0.00 0.05 -0.00 -0.13 -0.15 0.00 -0.01 0.08 -0.00 -0.01 0.09 -0.00 0.04 -0.06 0.00 0.05 -0.03 0.00 -0.10 0.07 0.00 0.03 -0.04 0.00 -0.05 0.06 0.00 0.01 -0.03 -0.00 0.01 0.03 -0.00 -0.12 -0.15 -0.00 0.22 -0.03 0.00 0.75 0.03 -0.00 0.01 -0.13 -0.00 0.38 -0.04 -0.00 0.21 -0.04 0.00 -0.09 0.21 -0.00 0.05 -0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.04 -0.00 0.12 0.01 0.00 -0.04 0.08 -0.00 -0.13 -0.04 0.00 -0.01 0.08 -0.00 0.01 -0.03 0.00 0.04 -0.02 0.00 0.01 0.01 -0.00 -0.07 0.04 0.00 0.04 -0.10 -0.00 -0.00 0.02 -0.00 0.00 -0.03 0.00 0.08 0.17 0.00 -0.44 0.05 -0.00 0.60 -0.11 -0.00 -0.04 -0.13 -0.00 -0.18 0.05 0.00 -0.29 0.03 0.00 0.19 -0.38 0.00 0.04 -0.05 -0.00 -0.06 -0.00 -0.00 0.09 -0.11 -0.00 -0.08 0.17 0.00 -0.04 0.31 -0.00 -0.14 -0.08 0.00 0.04 -0.01 0.00 0.03 -0.00 0.00 -0.04 -0.02 -0.00 0.04 -0.05 -0.00 0.11 -0.14 -0.00 -0.22 0.15 0.00 -0.05 -0.02 -0.00 0.10 0.01 0.00 0.05 0.20 -0.00 0.26 -0.13 0.00 -0.20 -0.09 0.00 0.04 0.02 -0.00 0.52 -0.16 -0.00 -0.05 -0.02 -0.00 0.29 -0.31 0.00 0.13 -0.14 -0.00 -0.00 -0.02 0.00 -0.01 0.02 0.00 0.03 -0.06 -0.00 0.03 0.10 -0.00 -0.04 -0.07 0.00 -0.03 0.04 -0.00 -0.00 -0.01 0.00 0.03 0.00 0.00 0.02 -0.04 -0.00 -0.04 0.03 0.00 -0.10 -0.11 0.00 0.08 0.06 -0.00 -0.04 0.05 -0.00 -0.20 -0.36 0.00 -0.23 0.02 -0.00 -0.04 -0.08 0.00 -0.05 -0.09 -0.00 0.25 0.04 -0.00 0.62 0.06 -0.00 -0.24 0.41 -0.00 0.05 0.01 0.00 -0.00 0.05 0.00 -0.02 0.05 0.00 0.12 -0.13 -0.00 0.05 -0.04 0.00 -0.03 0.06 -0.00 0.06 -0.05 0.00 -0.01 0.02 -0.00 -0.04 0.01 -0.00 -0.03 -0.11 0.00 0.04 0.01 0.00 -0.06 0.12 0.00 -0.09 -0.03 0.00 0.06 -0.01 0.00 0.11 0.24 -0.00 -0.48 0.06 -0.00 0.13 0.05 -0.00 0.03 0.10 0.00 0.55 0.02 -0.00 0.42 -0.04 0.00 0.18 -0.22 0.00 -0.10 0.04 -0.00 -0.01 -0.04 -0.00 0.01 0.02 -0.00 -0.02 0.05 0.00 -0.07 0.06 0.00 0.02 0.03 -0.00 0.03 -0.04 0.00 0.09 0.03 0.00 -0.06 -0.00 -0.00 -0.17 -0.21 -0.00 -0.03 0.17 0.00 0.14 -0.07 -0.00 0.07 -0.01 -0.00 -0.06 0.01 -0.00 0.05 0.05 0.00 0.16 0.02 0.00 -0.11 0.05 0.00 0.09 0.00 0.00 0.75 0.22 0.00 -0.39 -0.01 0.00 -0.10 0.07 -0.00 0.03 -0.03 -0.00 0.05 -0.02 0.00 -0.13 -0.02 -0.00 -0.05 0.06 0.00 0.25 -0.02 -0.00 -0.15 -0.02 0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.03 0.02 0.00 -0.10 -0.02 0.00 0.03 -0.04 -0.00 -0.01 0.03 -0.00 0.02 -0.03 0.00 0.20 0.24 0.00 0.70 -0.03 0.00 0.36 -0.08 -0.00 -0.01 -0.01 0.00 0.34 -0.01 -0.00 0.12 0.03 0.00 -0.04 0.07 0.00 -0.07 0.03 0.00 -0.01 0.04 0.00 0.13 -0.07 0.00 0.17 0.29 0.00 -0.01 -0.04 0.00 0.08 0.00 -0.00 -0.00 -0.03 -0.00 -0.06 0.01 -0.00 0.04 0.02 0.00 0.12 0.02 -0.00 -0.15 -0.01 0.00 0.04 -0.06 -0.00 -0.01 -0.04 -0.00 -0.06 0.08 -0.00 -0.33 -0.49 -0.00 -0.04 -0.08 -0.00 -0.16 0.02 0.00 -0.07 0.03 -0.00 0.39 -0.01 0.00 0.20 -0.05 0.00 0.17 -0.35 0.00 -0.25 -0.10 -0.00 0.09 0.06 0.00 -0.16 0.02 -0.00 0.08 -0.11 0.00 -0.01 0.08 -0.00 0.19 -0.15 0.00 -0.19 0.16 -0.00 -0.09 -0.05 -0.00 0.25 0.00 0.00 -0.09 0.02 -0.00 -0.07 -0.04 0.00 0.04 0.17 0.00 -0.04 -0.03 -0.00 0.00 -0.04 -0.00 0.01 -0.10 0.00 0.25 0.02 0.00 -0.31 -0.13 0.00 -0.20 -0.22 -0.00 0.53 -0.03 -0.00 -0.32 -0.03 0.00 0.08 -0.20 0.00 0.01 -0.02 0.00 0.07 -0.00 0.00 -0.07 -0.01 -0.00 -0.06 0.01 0.00 -0.03 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.02 -0.00 0.03 0.04 0.00 0.06 -0.06 -0.00 -0.10 -0.03 -0.00 -0.04 0.11 -0.00 0.01 -0.12 -0.00 0.23 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.20 0.04 0.00 0.63 -0.05 -0.00 0.33 -0.57 0.00 0.07 0.00 -0.00 0.14 0.24 0.00 -0.06 -0.10 0.00 -0.05 -0.02 -0.00 0.01 -0.01 -0.00 -0.07 0.02 0.00 0.03 -0.01 -0.00 0.07 -0.00 0.00 -0.09 -0.01 -0.00 0.02 -0.00 0.00 -0.01 -0.01 0.00 0.05 0.05 0.00 -0.05 0.03 0.00 -0.01 -0.13 -0.00 -0.43 -0.74 0.00 -0.17 -0.12 -0.00 0.10 0.01 -0.00 0.09 0.02 0.00 0.11 -0.01 -0.00 -0.19 0.04 -0.00 -0.07 -0.04 0.00 0.05 0.01 0.00 -0.03 -0.03 0.00 0.23 -0.00 0.00 -0.22 -0.05 -0.00 0.26 -0.01 -0.00 -0.07 -0.06 0.00 -0.05 0.07 -0.00 0.01 -0.02 0.00 0.05 -0.01 0.00 -0.12 0.01 0.00 0.03 -0.03 -0.00 0.05 0.10 0.00 0.12 -0.10 0.00 -0.14 0.15 -0.00 -0.17 -0.27 -0.00 -0.56 -0.00 -0.00 0.15 -0.09 -0.00 -0.02 -0.08 0.00 0.05 -0.03 -0.00 -0.26 -0.12 0.00 0.14 -0.39 0.00 -0.04 0.06 0.00 0.02 -0.08 0.00 -0.04 0.06 -0.00 -0.08 -0.18 -0.00 -0.17 -0.02 0.00 -0.05 0.07 -0.00 0.10 -0.13 0.00 -0.06 0.04 -0.00 -0.04 0.02 0.00 0.31 0.11 0.00 -0.31 -0.09 0.00 0.08 0.10 0.00 0.10 -0.08 0.00 -0.11 0.14 -0.00 0.10 0.03 0.00 -0.00 0.07 0.00 -0.00 0.07 0.00 -0.04 0.12 -0.00 0.63 -0.10 -0.00 -0.18 -0.09 -0.00 0.11 -0.27 0.00 0.16 0.05 0.00 0.13 -0.00 0.00 -0.21 0.00 -0.00 0.21 -0.02 0.00 0.01 -0.02 -0.00 -0.02 0.03 -0.00 0.03 -0.02 0.00 0.06 0.01 0.00 -0.10 -0.00 -0.00 -0.02 -0.03 0.00 0.15 -0.01 -0.00 -0.24 0.04 0.00 0.29 -0.06 -0.00 -0.19 0.15 -0.00 0.04 -0.21 0.00 0.40 0.00 -0.00 0.04 0.02 -0.00 0.08 0.01 0.00 -0.25 -0.02 0.00 -0.47 -0.07 0.00 0.07 -0.38 0.00 -0.06 -0.00 0.00 0.05 0.09 0.00 -0.02 -0.04 0.00 -0.04 0.04 -0.00 -0.03 0.02 -0.00 -0.16 0.13 -0.00 0.25 -0.34 0.00 -0.37 0.11 -0.00 0.47 0.02 0.00 -0.20 0.02 -0.00 0.06 0.02 0.00 -0.06 -0.06 -0.00 0.08 0.02 -0.00 -0.03 -0.05 -0.00 -0.09 -0.14 -0.00 -0.01 -0.05 -0.00 0.03 0.13 -0.00 -0.43 0.22 -0.00 -0.11 0.03 -0.00 -0.11 0.02 0.00 -0.07 -0.00 0.00 0.06 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.08 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.09 0.00 0.89 -0.44 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.09 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.09 0.99 -0.00 0.08 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.04 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.01 0.00 0.81 -0.47 0.00 -0.00 0.26 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.08 -0.00 -0.17 -0.09 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.00 0.03 0.02 0.00 -0.13 0.08 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.26 -0.00 0.01 0.86 -0.00 -0.35 -0.19 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 0.01 0.00 0.04 -0.02 0.00 -0.00 -0.41 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.84 0.00 0.00 0.10 -0.00 -0.29 -0.16 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 -0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.19 0.10 -0.00 0.01 0.83 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.44 0.00 0.00 0.19 -0.00 0.11 0.06 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.00 -0.07 -0.03 0.00 0.17 -0.10 0.00 -0.00 -0.25 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.13 0.00 0.00 0.44 -0.00 0.72 0.39 0.00 -0.00 -0.00 -0.00 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 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 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 177.05785 805.14195 3840.05639 4645.19834 1.0 6.5E-4 0.0 -6.5E-4 1.0 -0.0 -0.0 0.0 1.0 asymmetric 1 0.10758 0.02256 0.01865 2.24152 0.46998 0.38852 391882.6 128.79 150.17 292.82 306.48 338.12 391.06 487.76 508.12 584.26 585.11 638.65 660.03 669.01 770.01 819.34 837.04 922.60 978.12 979.75 1064.25 1068.34 1084.14 1144.63 1220.60 1237.83 1259.91 1319.03 1340.13 1351.90 1407.70 1452.38 1501.97 1517.36 1622.13 1661.59 1714.77 1723.05 1773.59 1786.22 1871.49 1925.01 1944.11 2032.00 2041.34 2060.36 2081.47 2124.39 2246.98 2281.97 2399.75 4457.54 4527.06 4581.05 4590.74 4597.52 4597.99 4605.72 0.149260 0.159689 0.160633 0.112353 -552.714381 -552.703952 -552.703008 -552.751289 100.207 42.841 101.616 0.000 0.000 2.755 0.889 2.981 41.421 0.889 2.981 31.041 98.429 36.879 26.399 1 0.602 1.957 3.671 2 0.605 1.946 3.371 3 0.639 1.835 2.101 4 0.644 1.821 2.018 5 0.655 1.787 1.840 6 0.675 1.725 1.585 7 0.719 1.598 1.217 8 0.729 1.569 1.152 9 0.771 1.457 0.941 10 0.771 1.456 0.938 11 0.803 1.374 0.814 12 0.817 1.342 0.770 13 0.822 1.328 0.752 14 0.890 1.172 0.576 15 0.926 1.097 0.505 16 0.939 1.071 0.482 0.209637e-51 -51.678533 -118.994219 0.946967e+17 16.976335 39.089455 0.417184e-66 -66.379672 -152.844843 1 0.229710e+01 0.361180 0.831647 2 0.196464e+01 0.293282 0.675308 3 0.978400e+00 -0.009483 -0.021836 4 0.931282e+00 -0.030919 -0.071194 5 0.836244e+00 -0.077667 -0.178835 6 0.710393e+00 -0.148501 -0.341937 7 0.548069e+00 -0.261165 -0.601354 8 0.521353e+00 -0.282868 -0.651328 9 0.436952e+00 -0.359566 -0.827931 10 0.436132e+00 -0.360382 -0.829810 11 0.388247e+00 -0.410892 -0.946115 12 0.371152e+00 -0.430448 -0.991142 13 0.364277e+00 -0.438569 -1.009842 14 0.297385e+00 -0.526681 -1.212728 15 0.270400e+00 -0.567994 -1.307854 16 0.261461e+00 -0.582594 -1.341472 0.188450e+03 2.275195 5.238831 1 0.285089e+01 0.454980 1.047630 2 0.252726e+01 0.402651 0.927137 3 0.159876e+01 0.203783 0.469227 4 0.155702e+01 0.192293 0.442772 5 0.147432e+01 0.168592 0.388198 6 0.136871e+01 0.136312 0.313869 7 0.124188e+01 0.094078 0.216623 8 0.122236e+01 0.087200 0.200786 9 0.116402e+01 0.065962 0.151883 10 0.116348e+01 0.065761 0.151419 11 0.113304e+01 0.054244 0.124901 12 0.112270e+01 0.050263 0.115736 13 0.111863e+01 0.048685 0.112101 14 0.108175e+01 0.034129 0.078584 15 0.106843e+01 0.028747 0.066193 16 0.106424e+01 0.027038 0.062257 0.400000e+01 0.602060 1.386294 0.926033e+08 7.966627 18.343836 0.135660e+07 6.132453 14.120494 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8340 -2.0929 -0.0000 2.2529 76.2282 -34.1137 -72.6948 -3.2289 0.0000 -0.0001 86.4216 -23.9203 -62.5013 -3.2289 0.0000 -0.0001 28.1467 -4.9988 0.0000 -7.6240 -14.8749 -0.0007 -2.8999 1.1619 -0.0003 -0.0003 -263.0136 -424.2818 -69.0557 -157.2294 0.0035 29.1323 -0.0004 0.0001 -0.0000 -255.7128 -469.3621 -119.3722 -0.0022 -0.0008 -1.8024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 4-A -552.8636413 3.783586 0. 3.750482 3.715E-9 2.509E-5 0.1492602 0.1596893 45.7280239,0.7392401,-46.467264,34.3840885,0.2462958,-0.0055074 C01 [X(C13H7N1)] -0.6965857 0.5480805 -0.00417 1.1931331 0.2929347 0.0028336 -1.0453667 -0.6799538 -0.0013859 0.0066243 0.0036127 0.2105874 0.2819422 0.06978 0.0003475 -0.488967 0.1813203 -0.0019452 0.0019499 0.0001388 0.1364788 -0.2378714 0.0803528 -0.0016723 -0.3061597 -0.1919202 -0.0001782 -0.0005699 0.0012989 0.150793 0.1947251 0.053665 -0.0001044 0.1675651 0.2873305 0.0003328 -0.0004503 -0.0001198 0.1845924 -1.4390951 -0.9819968 -0.0028224 -0.2761158 -0.0705736 -0.0006543 -0.0048085 -0.0032776 0.061636 1.6922761 1.0962667 0.0023228 -0.6186157 -0.3260582 -0.000709 0.0071698 0.0056884 0.2399238 0.1604368 -0.0113715 0.0000197 0.2441227 0.692367 -0.000588 -0.0007154 -0.0015615 0.1613925 0.6085018 0.3742013 0.0004835 0.3818826 -0.0738747 0.0021825 0.0004642 0.0021713 0.1949751 -0.8057393 -0.6322079 -0.0017342 -0.0113579 -0.1332337 0.0007299 -0.0034822 -0.0015854 0.1385331 0.1564739 0.1016259 -0.0000168 -0.0207137 0.4153447 -0.0010143 0.0003346 -0.0005551 0.0848066 0.4992748 0.221743 0.0004905 1.1861076 0.7545504 0.00286 -0.0022482 -0.0007533 0.19843 -1.5092337 -1.5250362 -0.0015885 -0.8036602 -0.2849352 -0.0019894 -0.0036443 -0.0046852 0.0725793 0.0637166 0.7313524 -0.002272 1.1982063 0.6186735 0.0030547 -0.003587 0.0013084 0.1183566 0.419706 0.0694446 0.0008457 0.0045977 0.1465201 -0.0000034 0.0010027 0.0002333 0.139221 0.2549789 -0.0723535 0.0005826 -0.1421178 0.1903043 -0.0006338 0.0007856 -0.0003765 0.1542085 0.1247767 -0.1448812 0.0000508 0.0507036 0.5378587 -0.0007074 -0.0004995 -0.001431 0.220727 0.7791448 0.140606 0.0016371 0.0615668 0.195478 0.0003383 0.0018632 0.0006341 0.2339543 0.1482261 -0.0783713 0.0001989 -0.080223 0.2062532 -0.0004462 0.0002065 -0.0004364 0.1543778 0.0988379 -0.0271049 -0.0000872 0.0118539 0.2822239 -0.0003504 -0.0001905 -0.0004931 0.1427958 0.2622219 0.1234294 0.0000473 0.1840079 0.3171832 0.0002292 -0.0001125 0.0000102 0.155854 0.0535669 0.1179215 0.0004379 0.3026831 -0.0648585 0.0008781 -0.0000927 0.0001787 -0.1542231 287.2361814|94.6460545|193.1820695|0.6464288|-0.0752117|41.993257 -0.000006366 0.000104998 -0.000001034 -0.000058037 -0.000057254 0.000001196 0.000051651 -0.000032643 -0.000000810 -0.000012581 0.000001555 -0.000005215 -0.000042005 -0.000047503 0.000002641 0.000012237 0.000040278 0.000000474 -0.000013705 -0.000012603 -0.000003510 0.000013859 -0.000039067 0.000001017 -0.000033055 0.000048806 0.000002711 0.000008947 -0.000019597 0.000000570 0.000006021 0.000018926 0.000000097 -0.000019202 -0.000005190 0.000000038 0.000040781 -0.000036631 0.000000214 0.000000392 -0.000013574 0.000000420 0.000007243 0.000001023 -0.000000384 0.000028580 0.000017678 0.000000033 -0.000004313 0.000012401 0.000001088 -0.000003520 0.000000558 -0.000000470 0.000006877 0.000004252 -0.000000110 -0.000008370 0.000005184 0.000000024 0.000024566 0.000008401 0.000001011 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6886,1.6972,-.0016;.9784,.4532,-.0007;-.4487,.4553,-.006;-2.4143,-.7512,-.0099;-3.1504,-1.9732,-.0092;-4.4878,-1.7379,-.0149;-5.5014,-.7946,-.0213;-4.6063,.2067,-.0208;-3.2317,.4931,-.0165;-2.5924,1.7329,-.0176;-1.1632,1.7448,-.0123;-.4185,2.9728,-.013;.9766,2.9539,-.0078;2.7797,1.6939,.0025;1.5118,-.4973,.004;-2.6942,-2.9672,-.0047;-6.5975,-.8633,-.0252;-3.1584,2.6632,-.0224;-.9457,3.926,-.0177;1.5414,3.8854,-.0083;-1.0752,-.7182,-.005; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6886,1.6972,-.0016;.9784,.4532,-.0007;-.4487,.4553,-.006;-2.4143,-.7512,-.0099;-3.1504,-1.9732,-.0092;-4.4878,-1.7379,-.0149;-5.5014,-.7946,-.0213;-4.6063,.2067,-.0208;-3.2317,.4931,-.0165;-2.5924,1.7329,-.0176;-1.1632,1.7448,-.0123;-.4185,2.9728,-.013;.9766,2.9539,-.0078;2.7797,1.6939,.0025;1.5118,-.4973,.004;-2.6942,-2.9672,-.0047;-6.5975,-.8633,-.0252;-3.1584,2.6632,-.0224;-.9457,3.926,-.0177;1.5414,3.8854,-.0083;-1.0752,-.7182,-.005; chk=acridine-H2.b2.q3.m4.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.b2.q3.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.b2.q3.m4.chk" Charge = 3 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 43 740.9589419554 21 21 21 1.00e+00 60 F 0.000000 1.432413 0.000000 2.471955 1.427193 0.000000 4.777900 3.600190 2.306291 0.000000 6.073486 4.789004 3.632654 1.426555 0.000000 7.067346 5.889022 4.596064 2.296275 1.357925 0.000000 7.609516 6.598893 5.204942 3.087400 2.629920 1.384702 0.000000 6.468990 5.590235 4.165030 2.392182 2.621373 1.948206 1.342973 0.000000 5.065474 4.210323 2.783200 1.488702 2.467568 2.560268 2.609508 1.404174 0.000000 4.281170 3.793272 2.495566 2.490495 3.747870 3.954627 3.853601 2.526913 1.394969 0.000000 2.852162 2.500943 1.474193 2.791976 4.215696 4.814771 5.026761 3.771092 2.417750 1.429305 0.000000 2.463172 2.880987 2.517745 4.225091 5.650303 6.224931 6.326818 5.018897 3.750078 2.502633 1.436181 0.000000 1.444344 2.500655 2.876555 5.022511 6.427101 7.202228 7.484321 6.222241 4.874959 3.772090 2.457752 1.395267 0.000000 1.091124 2.187139 3.457863 5.740705 6.972271 8.036966 8.646883 7.534273 6.130137 5.372282 3.943213 3.444517 2.199763 0.000000 2.201611 1.089947 2.179744 3.934350 4.890245 6.126537 7.019541 6.158557 4.845808 4.671087 3.490366 3.970923 3.492427 2.531483 0.000000 6.400415 5.018712 4.093319 2.233599 1.093678 2.174382 3.549740 3.705350 3.501724 4.701211 4.954445 6.361005 6.966602 7.189466 4.877616 0.000000 8.672723 7.689535 6.288596 4.184747 3.621450 2.283899 1.098303 2.260464 3.628869 4.772970 6.027795 7.272956 8.481643 9.719648 8.117649 4.434244 0.000000 4.942301 4.690161 3.495323 3.494556 4.636418 4.597544 4.176841 2.851539 2.171421 1.088928 2.196455 2.757279 4.145181 6.016701 5.639151 5.649514 4.925865 0.000000 3.450632 3.970200 3.506117 4.902329 6.297685 6.680286 6.560341 5.218597 4.124423 2.742499 2.192034 1.089213 2.154108 4.342945 5.060134 7.111477 7.408150 2.547666 0.000000 2.193137 3.478061 3.965692 6.094756 7.505750 8.244595 8.455998 7.164398 5.855850 4.660714 3.449259 2.162038 1.089419 2.517208 4.382802 8.055975 9.423031 4.856159 2.487479 0.000000 3.670552 2.364277 1.330270 1.339515 2.425116 3.561649 4.426863 3.650277 2.473403 2.882769 2.464605 3.749049 4.206466 4.547339 2.596458 2.771069 5.524260 3.971673 4.646057 5.295338 0.000000 C13H7N(3+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.5702,.7034,0;-2.3322,1.424,0;-1.0983,.707,0;1.2073,.7659,0;2.4567,1.4544,0;3.4961,.5806,0;3.9004,-.7437,0;2.6241,-1.1616,0;1.291,-.7204,0;.1165,-1.473,0;-1.1263,-.7669,0;-2.3861,-1.4565,0;-3.5839,-.7408,0;-4.5127,1.2532,0;-2.3174,2.5139,0;2.5601,2.5432,0;4.8834,-1.2336,0;.14,-2.5617,0;-2.4077,-2.5455,0;-4.5396,-1.2638,0;.032,1.4085,0; 2.2415193 0.4699778 0.3885176 20 -553.007840726 3.7841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.00741 0.01592 -0.02403 0.09134 0.00406 0.23309 -0.02196 0.21079 -0.00701 0.00659 0.01159 -0.00091 0.00174 -0.00510 -0.00559 0.00520 0.03220 -0.00132 -0.00266 -0.00364 0.00082 2.77803 5.96749 -9.00614 34.22908 1.51966 87.34771 -8.22877 78.98995 -2.62819 2.47073 4.34332 -0.34189 0.65322 -7.60232 -8.33362 7.74322 47.98225 -1.96225 -3.95909 -5.41621 0.08834 0.99127 2.12935 -3.21361 12.21379 0.54225 31.16784 -2.93623 28.18558 -0.93780 0.88162 1.54980 -0.12199 0.23309 -2.71270 -2.97364 2.76297 17.12126 -0.70018 -1.41270 -1.93264 0.03152 0.92665 1.99054 -3.00412 11.41759 0.50690 29.13606 -2.74482 26.34821 -0.87667 0.82415 1.44878 -0.11404 0.21789 -2.53586 -2.77980 2.58286 16.00515 -0.65454 -1.32061 -1.80665 0.02947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.217685 -0.225673 0.029689 0.038154 -0.013967 0.341184 0.050338 -0.410761 -0.040349 -0.031978 -0.165350 -0.102659 -0.143935 0.024483 -0.025357 -0.004277 0.014904 0.001405 -0.012055 0.014952 -0.204736 -0.220217 -0.233548 0.007745 -0.033121 -0.010317 -0.343555 -0.018206 0.483683 -0.069081 -0.066469 -0.180706 -0.111362 -0.138105 -0.014907 0.035173 0.016389 -0.001839 0.010324 0.020966 -0.006564 -0.162729 0.437902 0.459221 -0.037434 -0.005033 0.024283 0.002371 -0.032132 -0.072922 0.109429 0.098447 0.346056 0.214022 0.282040 -0.009577 -0.009816 -0.012112 -0.013065 -0.011728 -0.008911 -0.008388 0.367465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.004559 0.005056 -0.001825 -0.061837 -0.014202 0.315183 -0.041108 -0.165520 -0.008152 0.003174 0.000164 -0.002743 0.000249 -0.025816 0.006387 -0.007674 -0.009732 -0.001144 0.001419 0.020466 -0.084813 -0.000019 -0.000003 -0.000000 -0.000004 0.000005 -0.000013 0.000001 -0.000006 0.000000 0.000000 0.000002 0.000003 0.000001 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 0.000013 -0.000012 -0.000003 0.000005 0.000001 0.000005 -0.000001 -0.000006 -0.000007 -0.000002 0.000003 -0.000002 0.000002 -0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000012 PT12145.100S 2020-01-31T18:01:50.000 -14.83264 -10.79193 -10.78399 -10.75362 -10.74226 -10.74042 -10.73409 -10.73259 -10.72438 -10.71927 -10.71075 -10.70914 -10.69954 -10.69437 -1.47180 -1.42435 -1.36164 -1.33000 -1.29446 -1.26807 -1.24476 -1.18177 -1.14635 -1.10742 -1.09021 -1.06600 -1.03758 -1.01406 -1.00429 -0.97421 -0.95777 -0.94504 -0.94493 -0.93637 -0.92452 -0.90707 -0.90159 -0.85996 -0.85387 -0.85099 -0.83362 -0.79059 -0.78530 -0.77021 -0.76273 -0.73156 -0.60009 -0.59174 -0.54678 -0.51843 -0.48621 -0.46867 -0.38419 -0.38375 -0.36220 -0.35555 -0.34492 -0.33650 -0.33142 -0.32017 -0.31926 -0.31486 -0.30822 -0.30755 -0.30039 -0.29887 -0.28838 -0.28188 -0.27652 -0.26713 -0.26127 -0.25387 -0.25055 -0.24629 -0.24497 -0.23749 -0.23248 -0.23082 -0.22336 -0.22117 -0.21824 -0.21437 -0.21294 -0.20210 -0.20095 -0.19957 -0.19553 -0.18981 -0.18878 -0.18044 -0.17496 -0.16622 -0.16611 -0.16247 -0.15335 -0.15267 -0.15114 -0.15094 -0.14513 -0.14228 -0.13835 -0.13748 -0.13176 -0.12805 -0.12455 -0.12182 -0.11568 -0.10919 -0.10828 -0.10184 -0.10119 -0.09066 -0.08671 -0.08080 -0.07920 -0.07514 -0.07404 -0.06377 -0.06247 -0.05668 -0.05361 -0.04854 -0.04669 -0.02998 -0.02768 -0.02399 -0.01802 -0.01546 -0.01368 -0.00977 -0.00840 -0.00763 0.00309 0.00310 0.01051 0.01395 0.02582 0.03036 0.03423 0.03439 0.03878 0.04124 0.04303 0.05046 0.05278 0.05475 0.06249 0.06471 0.07408 0.07816 0.08060 0.08195 0.09106 0.09762 0.09867 0.10499 0.10574 0.10992 0.11539 0.11877 0.13056 0.13609 0.13916 0.14477 0.15380 0.15803 0.15960 0.17260 0.18014 0.18620 0.18687 0.18732 0.20148 0.20591 0.21458 0.21904 0.22475 0.22892 0.23352 0.23678 0.23837 0.23993 0.25135 0.25805 0.25926 0.26721 0.26764 0.27002 0.27465 0.27820 0.28364 0.28852 0.29849 0.30137 0.30254 0.30763 0.31706 0.31778 0.32527 0.33181 0.33806 0.34413 0.34525 0.35699 0.36592 0.36649 0.36839 0.38704 0.38739 0.39708 0.41073 0.41227 0.42567 0.42825 0.44530 0.44537 0.45234 0.46476 0.46899 0.47238 0.47379 0.48442 0.49476 0.50794 0.50938 0.51400 0.53524 0.54414 0.54768 0.55895 0.55911 0.56283 0.57677 0.58184 0.59329 0.61295 0.61714 0.63148 0.64352 0.65811 0.67170 0.67600 0.67740 0.68174 0.69477 0.70822 0.71162 0.73055 0.74417 0.74458 0.76422 0.77447 0.77580 0.78406 0.80252 0.82073 0.82140 0.83481 0.84626 0.84945 0.86005 0.86369 0.87177 0.87486 0.89902 0.90224 0.90814 0.91715 0.92543 0.93738 0.94185 0.95035 0.95947 0.97345 0.97588 0.97815 0.98112 0.99190 1.00029 1.01542 1.02590 1.02763 1.03086 1.04251 1.04409 1.04684 1.05438 1.07641 1.08219 1.08907 1.09150 1.11140 1.11580 1.12085 1.12131 1.13356 1.15675 1.16290 1.17473 1.18427 1.19153 1.21968 1.23304 1.23511 1.25069 1.26738 1.27501 1.30574 1.31531 1.31545 1.32848 1.34719 1.36001 1.36823 1.37273 1.37490 1.39551 1.42046 1.42718 1.44460 1.46320 1.48755 1.49395 1.49473 1.51015 1.52205 1.53485 1.53641 1.53903 1.54301 1.55766 1.56168 1.57366 1.58193 1.59061 1.62741 1.64347 1.65315 1.66485 1.68893 1.69245 1.70517 1.72816 1.75992 1.77232 1.78399 1.79914 1.81672 1.83184 1.84322 1.85525 1.86855 1.87577 1.88888 1.91862 1.93016 1.96274 1.97589 2.01079 2.01335 2.04101 2.06281 2.06633 2.07755 2.10681 2.11349 2.12084 2.12483 2.13336 2.16070 2.16766 2.17534 2.19121 2.20827 2.21428 2.21669 2.23767 2.24162 2.25601 2.26426 2.28078 2.28320 2.28498 2.29689 2.30491 2.32151 2.32896 2.33463 2.34394 2.35121 2.36057 2.37801 2.38487 2.40019 2.41609 2.41698 2.43307 2.44211 2.44229 2.45992 2.46529 2.46677 2.47894 2.49926 2.50499 2.52482 2.53109 2.53908 2.54653 2.55570 2.57691 2.58156 2.59693 2.60308 2.60505 2.61603 2.62257 2.63204 2.63729 2.65308 2.66021 2.66264 2.67097 2.70770 2.72687 2.73913 2.74834 2.75135 2.77426 2.78722 2.81035 2.81400 2.82114 2.83105 2.84448 2.85293 2.86670 2.87200 2.87412 2.88326 2.89335 2.90469 2.91528 2.91583 2.92950 2.95484 2.95848 2.99252 2.99471 3.01861 3.01947 3.04604 3.05847 3.06611 3.08435 3.08746 3.10242 3.11526 3.12755 3.14020 3.16428 3.17799 3.21437 3.23127 3.24022 3.24773 3.26342 3.27641 3.29138 3.30008 3.31876 3.32144 3.33827 3.34897 3.37181 3.37419 3.41540 3.42221 3.45230 3.45542 3.48035 3.50983 3.53398 3.54279 3.56337 3.57829 3.59012 3.61206 3.63999 3.66007 3.66560 3.69164 3.69914 3.71043 3.71208 3.75599 3.76417 3.76649 3.78394 3.81104 3.82460 3.84945 3.86165 3.87289 3.87305 3.91690 3.92253 3.93148 3.97396 3.97846 4.00479 4.02386 4.04281 4.05162 4.06712 4.09565 4.11126 4.12237 4.13856 4.16330 4.16559 4.18913 4.21432 4.22645 4.24646 4.28470 4.29068 4.31445 4.34318 4.35399 4.39677 4.41331 4.43493 4.47407 4.48425 4.53804 4.54615 4.55817 4.61862 4.63434 4.71285 4.71942 4.78930 4.80275 4.97733 5.04015 5.07935 5.16513 5.19380 5.22845 5.25946 5.30055 5.37967 5.44269 5.47410 5.69392 5.72858 5.80524 6.01894 6.13976 6.26936 6.43743 6.46863 6.55260 6.56506 6.59263 6.63807 6.67285 6.67908 6.69700 6.70429 6.71540 6.72455 6.73469 6.75939 6.81215 6.82314 6.83407 6.84727 6.84739 6.88626 6.90142 6.93171 6.96680 6.97992 6.98245 6.99281 7.00502 7.01782 7.02921 7.06107 7.07221 7.08466 7.11433 7.11802 7.12147 7.14668 7.17291 7.19072 7.20119 7.27350 7.27647 7.31032 7.31323 7.37988 7.39436 7.44812 7.46282 7.48685 7.51910 7.57843 7.60820 7.61100 7.67965 7.73369 7.75638 7.77235 7.80178 7.82343 7.83736 7.91094 7.91880 7.92428 7.93688 7.94188 7.95356 7.95826 7.97327 8.01130 8.04847 8.05933 8.09274 8.13131 8.16010 8.21001 8.22840 8.29376 8.41500 8.52657 8.76267 8.98030 9.06521 9.12837 9.16145 9.18947 9.21180 9.33617 9.87795 10.00887 10.21256 10.73278 10.95345 24.09225 24.36131 24.54913 24.62966 24.64786 24.90662 24.99679 25.03309 25.17229 25.24563 25.38015 25.40864 25.46126 35.82759 -14.82834 -10.77979 -10.77248 -10.75198 -10.74398 -10.73907 -10.73349 -10.72993 -10.72302 -10.71423 -10.70886 -10.70523 -10.69716 -10.69121 -1.46254 -1.40820 -1.34860 -1.32022 -1.28623 -1.25049 -1.23162 -1.16969 -1.13528 -1.09948 -1.07280 -1.05425 -1.02729 -1.00553 -0.99436 -0.96756 -0.94991 -0.94002 -0.93138 -0.92595 -0.91990 -0.90313 -0.87522 -0.85549 -0.84956 -0.82232 -0.79908 -0.76301 -0.75674 -0.70036 -0.66241 -0.65792 -0.57088 -0.52821 -0.52057 -0.48555 -0.46482 -0.44155 -0.38219 -0.36002 -0.35796 -0.35331 -0.34187 -0.32547 -0.32317 -0.31710 -0.31568 -0.31132 -0.30357 -0.30196 -0.29482 -0.29467 -0.28567 -0.27678 -0.27183 -0.26095 -0.25783 -0.25076 -0.24596 -0.24269 -0.24188 -0.23420 -0.22980 -0.22623 -0.22063 -0.21686 -0.21438 -0.21096 -0.20896 -0.20021 -0.19851 -0.19490 -0.19179 -0.18585 -0.18506 -0.17618 -0.17178 -0.16250 -0.16171 -0.15879 -0.15147 -0.14966 -0.14869 -0.14621 -0.14205 -0.13971 -0.13563 -0.13424 -0.12933 -0.12466 -0.12213 -0.11975 -0.11276 -0.10723 -0.10490 -0.09965 -0.09892 -0.08834 -0.08409 -0.07905 -0.07574 -0.07309 -0.06921 -0.06093 -0.05996 -0.05111 -0.04932 -0.04631 -0.04228 -0.02842 -0.02551 -0.02168 -0.01568 -0.01113 -0.01108 -0.00843 -0.00588 -0.00402 0.00552 0.00904 0.01342 0.01588 0.03099 0.03367 0.03643 0.03764 0.04174 0.04578 0.04657 0.05482 0.05637 0.05866 0.06540 0.07078 0.07773 0.08539 0.08606 0.08863 0.09557 0.10283 0.10309 0.10898 0.11421 0.11452 0.12007 0.12333 0.13755 0.14397 0.14764 0.15159 0.15921 0.16352 0.16410 0.17605 0.18585 0.19054 0.19171 0.19272 0.20652 0.20972 0.21757 0.22446 0.22763 0.23209 0.23633 0.23995 0.24462 0.24541 0.25492 0.26236 0.26393 0.27059 0.27267 0.27385 0.27715 0.28224 0.28616 0.29091 0.30145 0.30411 0.30977 0.31073 0.31984 0.32263 0.32755 0.33737 0.34216 0.34934 0.34990 0.36257 0.36803 0.37286 0.37313 0.39003 0.39442 0.40275 0.41393 0.41673 0.42862 0.43165 0.45034 0.45040 0.45502 0.46743 0.47156 0.47719 0.47805 0.49058 0.49778 0.51257 0.51471 0.51609 0.53812 0.55027 0.55106 0.56117 0.56451 0.56543 0.57957 0.58460 0.59743 0.61695 0.62351 0.63470 0.64948 0.66482 0.67584 0.68067 0.68173 0.68624 0.69952 0.71115 0.71490 0.73463 0.74831 0.74911 0.76948 0.77766 0.78103 0.78892 0.80693 0.82706 0.82835 0.83902 0.85429 0.85486 0.86468 0.86842 0.87591 0.88059 0.90614 0.90897 0.92123 0.92437 0.93284 0.94539 0.95528 0.95564 0.96484 0.98091 0.98519 0.98631 0.98788 0.99866 1.00672 1.02160 1.03229 1.03560 1.03840 1.04793 1.05370 1.05461 1.06248 1.08395 1.09040 1.09797 1.10018 1.12105 1.12109 1.12762 1.12858 1.14130 1.16761 1.16965 1.18385 1.19621 1.20130 1.23797 1.24080 1.25292 1.25654 1.27375 1.28129 1.31194 1.32525 1.32638 1.33655 1.35289 1.36529 1.37644 1.38153 1.38324 1.40228 1.42678 1.43357 1.45036 1.46765 1.49516 1.50025 1.50751 1.51940 1.52813 1.54171 1.54530 1.54704 1.54863 1.56227 1.56856 1.58189 1.58737 1.60528 1.63423 1.65614 1.66282 1.67096 1.69907 1.70238 1.71482 1.73697 1.76523 1.78414 1.78942 1.80599 1.82852 1.83696 1.85499 1.86275 1.87606 1.88551 1.89802 1.92462 1.93779 1.96874 1.98497 2.02215 2.02287 2.05190 2.06778 2.07435 2.10842 2.11135 2.12642 2.13038 2.13253 2.14519 2.16911 2.18008 2.18200 2.20396 2.21991 2.22829 2.23143 2.24569 2.25117 2.26762 2.27648 2.29366 2.29477 2.29981 2.30618 2.31521 2.33155 2.34009 2.34850 2.34955 2.36422 2.36501 2.38569 2.39734 2.40465 2.42176 2.42907 2.43945 2.45316 2.45327 2.47202 2.47211 2.47916 2.48539 2.50925 2.51788 2.53533 2.54619 2.55279 2.55896 2.56484 2.59005 2.59010 2.60272 2.61225 2.61443 2.62487 2.63213 2.63977 2.65030 2.66587 2.66938 2.67268 2.68030 2.71562 2.73666 2.74653 2.75790 2.76520 2.78370 2.79500 2.81537 2.83024 2.83291 2.83994 2.85859 2.86358 2.87322 2.88103 2.88473 2.89384 2.90607 2.91346 2.92197 2.92509 2.93659 2.96242 2.96574 3.00313 3.00323 3.02559 3.02639 3.05279 3.06420 3.07349 3.09114 3.09597 3.11140 3.12212 3.13565 3.14975 3.17190 3.18635 3.22035 3.24193 3.24824 3.26051 3.27050 3.28482 3.29856 3.30721 3.32638 3.32837 3.34628 3.36134 3.37872 3.38270 3.42452 3.43033 3.45837 3.46459 3.48833 3.51535 3.54040 3.54792 3.56800 3.58823 3.59455 3.61702 3.64666 3.66490 3.67542 3.70337 3.70357 3.71685 3.72271 3.76228 3.77217 3.77444 3.79951 3.81498 3.83021 3.85492 3.87391 3.88134 3.88178 3.92616 3.92798 3.93789 3.97980 3.98505 4.01091 4.03282 4.05000 4.06089 4.07211 4.10178 4.11558 4.13032 4.14582 4.16721 4.17701 4.19651 4.22138 4.23226 4.25244 4.28873 4.30006 4.32564 4.35031 4.36387 4.40003 4.42306 4.43805 4.47663 4.49323 4.54102 4.55644 4.56829 4.62326 4.63782 4.72292 4.72659 4.79731 4.80625 4.98195 5.04548 5.08402 5.17039 5.19804 5.23325 5.26372 5.30299 5.38366 5.44567 5.47716 5.69676 5.73253 5.81231 6.02244 6.14670 6.27223 6.48377 6.51831 6.58100 6.58708 6.61380 6.65499 6.68745 6.69430 6.71134 6.71446 6.72531 6.73769 6.74791 6.77606 6.81874 6.83360 6.85168 6.85443 6.88307 6.89180 6.91871 6.95232 6.97823 6.99534 7.00440 7.00664 7.01854 7.03235 7.03705 7.06747 7.08336 7.09686 7.12636 7.13417 7.13970 7.16626 7.18556 7.20136 7.20885 7.27966 7.28417 7.31781 7.32796 7.38521 7.39802 7.45248 7.47438 7.49509 7.52662 7.58457 7.61270 7.61449 7.68289 7.73819 7.76299 7.77559 7.80568 7.82923 7.84454 7.91462 7.92568 7.93529 7.94107 7.94163 7.95695 7.95803 7.97169 8.00990 8.04897 8.07126 8.09660 8.13176 8.16232 8.20957 8.22614 8.29317 8.41793 8.52940 8.76672 8.97951 9.07893 9.13167 9.16286 9.18882 9.21076 9.33516 9.89565 10.02674 10.22897 10.74184 10.95819 24.10032 24.36558 24.55230 24.63123 24.65241 24.91170 25.00435 25.03817 25.17803 25.24773 25.38376 25.41216 25.46406 35.83212 4-A. -0.6051 0.7961 -0.0 0.7961 0.6051 0.0 -0.0 0.0 1.0 -0.2237 -0.2142 0.4379 -30.016 -28.746 58.762 -10.71 -10.257 20.968 -10.012 -9.589 19.601 1 C 13 -0.4391 0.8984 0.0 0.8984 0.4391 0.0 -0.0 -0.0 1.0 -0.236 -0.2232 0.4592 -31.671 -29.952 61.623 -11.301 -10.687 21.989 -10.564 -9.991 20.555 2 C 13 0.0 1.0E-4 1.0 0.0823 0.9966 -1.0E-4 0.9966 -0.0823 -0.0 -0.0374 0.0076 0.0298 -5.023 1.019 4.004 -1.792 0.364 1.429 -1.676 0.34 1.336 3 C 13 0.5003 0.8658 -0.0 1.0E-4 -0.0 1.0 0.8658 -0.5003 -1.0E-4 -0.0689 -0.005 0.0739 -9.24 -0.675 9.915 -3.297 -0.241 3.538 -3.082 -0.225 3.307 4 C 13 0.7508 0.6605 -1.0E-4 -0.6605 0.7508 1.0E-4 1.0E-4 -0.0 1.0 -0.0265 0.0022 0.0243 -3.551 0.292 3.259 -1.267 0.104 1.163 -1.184 0.097 1.087 5 C 13 -0.3635 0.9316 -0.0 0.0 0.0 1.0 0.9316 0.3635 -0.0 -0.4665 0.0024 0.4642 -62.606 0.318 62.287 -22.339 0.114 22.226 -20.883 0.106 20.777 6 C 13 0.4241 0.9056 2.0E-4 -1.0E-4 -1.0E-4 1.0 0.9056 -0.4241 0.0 -0.0375 -0.0321 0.0696 -5.026 -4.312 9.338 -1.793 -1.539 3.332 -1.677 -1.438 3.115 7 C 13 0.9843 0.1763 0.0 -0.0 0.0 1.0 -0.1763 0.9843 -0.0 -0.4404 -0.0729 0.5133 -59.099 -9.785 68.884 -21.088 -3.492 24.58 -19.713 -3.264 22.977 8 C 13 0.2552 0.9669 0.0 0.9669 -0.2552 -0.0 0.0 -0.0 1.0 -0.0712 -0.0382 0.1094 -9.559 -5.126 14.684 -3.411 -1.829 5.24 -3.188 -1.71 4.898 9 C 13 -0.0909 0.9959 0.0 0.9959 0.0909 -0.0 0.0 -0.0 1.0 -0.0668 -0.0317 0.0984 -8.958 -4.252 13.211 -3.197 -1.517 4.714 -2.988 -1.418 4.407 10 C 13 -0.0107 0.9999 -0.0 0.9999 0.0107 -0.0 0.0 0.0 1.0 -0.1807 -0.1653 0.3461 -24.249 -22.188 46.437 -8.653 -7.917 16.57 -8.089 -7.401 15.49 11 C 13 0.2775 0.9607 0.0 0.9607 -0.2775 -0.0 0.0 -0.0 1.0 -0.1122 -0.1019 0.214 -15.05 -13.67 28.72 -5.37 -4.878 10.248 -5.02 -4.56 9.58 12 C 13 0.9991 -0.0427 -0.0 0.0427 0.9991 -0.0 0.0 0.0 1.0 -0.1439 -0.1381 0.282 -19.316 -18.531 37.847 -6.892 -6.612 13.505 -6.443 -6.181 12.624 13 C 13 0.4435 0.8963 0.0 -0.0 0.0 1.0 0.8963 -0.4435 0.0 -0.0277 -0.0096 0.0373 -14.77 -5.11 19.88 -5.27 -1.823 7.094 -4.927 -1.704 6.631 14 H 1 0.9946 -0.1038 0.0 -0.0 -0.0 1.0 0.1038 0.9946 0.0 -0.026 -0.0098 0.0358 -13.885 -5.237 19.122 -4.955 -1.869 6.823 -4.632 -1.747 6.379 15 H 1 -0.0 0.0 1.0 0.9494 0.314 -0.0 -0.314 0.9494 -0.0 -0.0121 -0.0068 0.0189 -6.462 -3.636 10.098 -2.306 -1.297 3.603 -2.156 -1.213 3.368 16 H 1 0.0 0.0 1.0 0.417 0.9089 -0.0 0.9089 -0.417 -0.0 -0.0131 -0.0063 0.0194 -6.971 -3.364 10.335 -2.487 -1.2 3.688 -2.325 -1.122 3.447 17 H 1 0.0 -0.0 1.0 0.9921 0.1252 -0.0 -0.1252 0.9921 0.0 -0.0117 0.0013 0.0105 -6.258 0.672 5.585 -2.233 0.24 1.993 -2.087 0.224 1.863 18 H 1 0.9991 -0.0428 -0.0 0.0 -0.0 1.0 0.0428 0.9991 0.0 -0.0121 -0.0089 0.021 -6.465 -4.755 11.219 -2.307 -1.697 4.003 -2.156 -1.586 3.742 19 H 1 -0.5171 0.8559 -0.0 0.0 0.0 1.0 0.8559 0.5171 -0.0 -0.0189 -0.0084 0.0273 -10.099 -4.475 14.574 -3.604 -1.597 5.2 -3.369 -1.493 4.861 20 H 1 0.9119 -2.1008 -0.0000 2.2902 77.0392 -33.9644 -72.7815 -3.1463 0.0000 -0.0001 86.9414 -24.0621 -62.8793 -3.1463 0.0000 -0.0001 29.8844 -5.2887 0.0000 -7.2929 -14.5764 -0.0006 -2.8010 1.1309 -0.0003 -0.0003 -244.5914 -427.0978 -71.3737 -154.7671 0.0036 28.8243 -0.0004 0.0001 -0.0000 -253.7867 -468.9139 -119.4719 -0.0023 -0.0009 -1.7671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-CIBELES2-208 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.b2.q3.m4 3 4 Version=EM64L-G16RevB.01 State=4-A HF=-553.0078407 S2=3.784134 S2-1=0. S2A=3.750503 RMSD=3.834e-09 Dipole=-0.7246811,0.5353997,-0.0042377 Quadrupole=45.937653,0.8106047,-46.7482577,34.6280109,0.2474357,-0.0055924 PG=C01 [X(C13H7N1)] 0 1.6885635487 1.6972421327 -0.0015822275 0 0.9784317016 0.453248656 -0.000691011 0 -0.4487498396 0.4552943721 -0.0060140387 0 -2.4143034785 -0.7511730277 -0.0099210516 0 -3.1503702756 -1.9731648866 -0.0092363924 0 -4.4877512683 -1.7379203229 -0.0148796617 0 -5.5013770722 -0.7945644976 -0.021301789 0 -4.6063258845 0.2066643998 -0.0208260541 0 -3.2316737284 0.4930522732 -0.0165175698 0 -2.5924274084 1.7329322651 -0.0176477251 0 -1.1631816667 1.7447869239 -0.0123431179 0 -0.4185470152 2.9728486341 -0.0130437501 0 0.9765811806 2.9538928424 -0.0077887004 0 2.7796744297 1.6938500534 0.0024677399 0 1.5118191791 -0.4972561753 0.0040070741 0 -2.694205328 -2.9671591076 -0.004728909 0 -6.5975204745 -0.8632989431 -0.0252091088 0 -3.1583709779 2.6632273101 -0.0223973631 0 -0.9456824958 3.9259972597 -0.0177094283 0 1.5414484415 3.8854286382 -0.0083225569 0 -1.0752022176 -0.7182362297 -0.0050213584