Gaussian 16 GINC-BELVIS12 ZGHIDA acridine-H2.b2.q3.m2 EM64L-G16RevB.01 7-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 45 245 (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 2 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.m2.gjf-194355/Gau-30403.inp" -scrdir="/temporal/zghida/acridine-H2.b2.q3.m2.gjf-194355/" chk=acridine-H2.b2.q3.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.b2.q3.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01689 0.01695 0.01741 0.01787 0.01820 0.01908 0.01956 0.01963 0.01990 0.01998 0.02100 0.02105 0.02139 0.02160 0.02230 0.02335 0.02341 0.09349 0.12919 0.15997 0.16000 0.16003 0.16017 0.16124 0.16468 0.21309 0.22640 0.23040 0.23497 0.23940 0.24580 0.25937 0.26069 0.28290 0.33590 0.33611 0.33631 0.33652 0.33672 0.33682 0.33834 0.36155 0.37936 0.38565 0.40280 0.40840 0.40928 0.41775 0.42685 0.43739 0.45052 0.48259 0.49874 0.51376 0.53611 0.60825 -2.58992434e-06 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 2.67903 2.62741 2.05765 2.74882 2.06207 2.74994 2.49074 2.68234 2.76512 2.57882 2.58380 2.06633 2.55981 2.59613 2.07563 2.60149 2.69354 2.66641 2.05975 2.65988 2.74939 2.06145 2.05967 2.08494 2.09186 2.10639 2.10557 2.11771 2.05990 2.08749 2.04161 2.15409 2.03639 2.11855 2.12825 1.92445 2.17845 2.18028 2.57009 1.59545 2.35904 2.32870 2.48508 1.95492 2.07137 2.25690 2.05447 2.10744 2.12128 2.07893 2.06432 2.13993 2.10915 2.10784 2.06620 2.11489 2.10290 2.06539 2.07926 0.00003 -3.14154 -3.14159 0.00003 -0.00004 3.14156 3.14157 -0.00001 0.00001 -3.14159 3.14158 -0.00002 3.14156 -0.00004 -0.00002 3.14156 3.14157 -0.00003 -0.00016 3.14147 -3.14157 0.00006 0.00015 -3.14148 3.14155 -0.00008 3.14148 0.00008 0.00007 -3.14156 0.00004 3.14142 -0.00007 -3.14145 -0.00002 -3.14157 0.00002 -3.14149 3.14157 0.00006 0.00002 -3.14156 3.14154 -0.00005 0.00002 3.14159 -3.14158 -0.00001 0.00002 -3.14158 -3.14155 0.00003 -0.00008 -0.00004 -0.00001 0.00038 -0.00002 0.00010 -0.00020 0.00002 -0.00008 -0.00002 -0.00002 -0.00002 -0.00000 -0.00017 -0.00004 -0.00001 0.00009 0.00021 -0.00002 -0.00015 0.00025 -0.00002 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00009 -0.00008 -0.00006 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00005 0.00002 -0.00019 0.00020 -0.00018 -0.00002 -0.00010 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00011 0.00005 0.00007 -0.00003 0.00004 -0.00001 0.00007 -0.00004 -0.00003 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00054 0.00033 -0.00002 0.00078 -0.00001 0.00016 -0.00075 -0.00009 -0.00024 -0.00010 0.00019 -0.00006 0.00045 -0.00036 -0.00011 0.00009 -0.00017 0.00051 -0.00002 -0.00028 -0.00010 -0.00001 -0.00000 0.00002 0.00049 -0.00051 -0.00015 0.00060 -0.00045 -0.00012 -0.00008 0.00019 0.00047 -0.00023 -0.00024 0.00023 0.00000 -0.00023 -0.00148 0.00156 -0.00097 -0.00059 -0.00108 0.00030 0.00018 -0.00048 0.00001 0.00028 -0.00029 -0.00043 0.00023 0.00020 -0.00025 0.00008 0.00017 0.00027 -0.00025 -0.00002 0.00029 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00006 -0.00018 -0.00015 -0.00003 0.00000 0.00018 0.00014 0.00003 -0.00001 -0.00010 0.00006 0.00002 -0.00002 0.00012 -0.00005 -0.00012 0.00005 -0.00001 0.00004 -0.00003 0.00002 -0.00008 -0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00037 -0.00002 0.00053 -0.00004 0.00016 0.00003 0.00003 -0.00016 0.00010 -0.00021 -0.00001 -0.00029 -0.00021 -0.00004 -0.00002 0.00018 0.00020 -0.00002 -0.00028 0.00054 -0.00004 -0.00002 -0.00009 0.00019 -0.00009 0.00009 0.00020 -0.00029 -0.00015 0.00027 -0.00012 -0.00013 0.00010 0.00003 0.00015 -0.00038 0.00023 -0.00013 0.00014 -0.00058 0.00044 -0.00006 0.00003 -0.00014 0.00011 0.00019 -0.00018 -0.00001 -0.00013 0.00004 0.00009 -0.00002 0.00024 -0.00022 0.00013 -0.00010 -0.00004 0.00018 -0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00005 0.00005 0.00007 0.00001 0.00002 0.00013 0.00018 0.00064 0.00052 -0.00002 -0.00014 -0.00062 -0.00050 0.00004 0.00016 0.00043 -0.00026 -0.00009 0.00003 -0.00039 0.00033 0.00041 -0.00029 0.00002 -0.00012 0.00003 -0.00019 0.00017 -0.00005 -0.00011 -0.00012 0.00012 0.00010 -0.00005 -0.00001 -0.00004 -0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00051 -0.00004 -0.00003 0.00131 -0.00005 0.00032 -0.00073 -0.00006 -0.00040 -0.00000 -0.00002 -0.00007 0.00016 -0.00057 -0.00015 0.00006 0.00001 0.00070 -0.00004 -0.00055 0.00044 -0.00005 -0.00002 -0.00007 0.00067 -0.00060 -0.00006 0.00080 -0.00074 -0.00027 0.00020 0.00007 0.00034 -0.00013 -0.00021 0.00038 -0.00038 0.00000 -0.00161 0.00170 -0.00155 -0.00015 -0.00114 0.00033 0.00003 -0.00036 0.00019 0.00010 -0.00029 -0.00056 0.00027 0.00029 -0.00026 0.00032 -0.00005 0.00040 -0.00035 -0.00005 0.00047 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00006 0.00003 0.00004 0.00010 0.00012 0.00045 0.00037 -0.00005 -0.00013 -0.00044 -0.00036 0.00007 0.00015 0.00033 -0.00021 -0.00007 0.00001 -0.00027 0.00027 0.00029 -0.00024 0.00001 -0.00008 -0.00000 -0.00018 0.00009 -0.00008 -0.00008 -0.00009 0.00009 0.00008 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00003 -0.00002 2.67851 2.62737 2.05762 2.75014 2.06202 2.75026 2.49001 2.68227 2.76471 2.57882 2.58379 2.06626 2.55998 2.59556 2.07549 2.60155 2.69355 2.66712 2.05972 2.65933 2.74983 2.06140 2.05965 2.08486 2.09253 2.10579 2.10551 2.11851 2.05916 2.08722 2.04180 2.15416 2.03673 2.11842 2.12804 1.92483 2.17807 2.18029 2.56847 1.59714 2.35749 2.32855 2.48395 1.95525 2.07140 2.25654 2.05467 2.10754 2.12098 2.07837 2.06459 2.14022 2.10889 2.10815 2.06615 2.11530 2.10255 2.06534 2.07974 0.00001 -3.14158 -3.14158 0.00002 -0.00002 3.14158 3.14157 -0.00002 -0.00001 3.14159 3.14158 -0.00000 -3.14157 0.00002 0.00000 -3.14158 -3.14152 0.00009 0.00029 -3.14134 3.14157 -0.00007 -0.00029 3.14135 -3.14156 0.00007 -3.14138 -0.00012 0.00000 -3.14155 -0.00023 -3.14149 0.00023 3.14149 -0.00001 3.14153 0.00002 3.14152 -3.14152 -0.00002 -0.00005 3.14154 -3.14155 0.00004 -0.00003 3.14158 3.14157 -0.00001 0.00003 -3.14157 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000379 0.000072 0.001739 0.000465 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.279774e-06 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 1.4177 1.3904 1.0889 1.4546 1.0912 1.4552 1.318 1.4194 1.4632 1.3647 1.3673 1.0935 1.3546 1.3738 1.0984 1.3766 1.4254 1.411 1.09 1.4075 1.4549 1.0909 1.0899 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 4 119.4581 119.8548 120.6871 120.6405 121.336 118.0234 119.6046 116.9754 123.42 116.6765 121.3837 121.9399 110.2629 124.816 124.921 147.2551 91.4123 135.1628 133.4249 142.3847 112.0085 118.6806 129.3109 117.7125 120.7474 121.5401 119.114 118.2769 122.6091 120.8454 120.7701 118.3845 121.1745 120.4871 118.3384 119.1331 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 0.0015 -179.9971 -179.9998 0.0016 -0.0026 179.9979 179.9988 -0.0008 0.0008 180.0004 179.9995 -0.001 -180.0017 -0.0021 -0.0012 -180.0016 -180.0014 -0.0019 -0.0092 -180.0071 180.0016 0.0036 0.0085 180.0065 -180.0023 -0.0044 -180.0067 0.0046 0.004 -179.998 0.0022 -180.0099 -0.0037 180.008 -0.0012 180.001 0.0012 180.0057 -180.0012 0.0033 0.0014 180.0018 -180.0032 -0.0027 0.0011 179.9999 180.0007 -0.0005 0.0012 -179.9992 -179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 -14.90206 -10.80816 -10.80701 -10.77992 -10.75633 -10.75199 -10.74979 -10.74604 -10.74271 -10.73150 -10.72922 -10.72165 -10.70467 -10.69873 -1.46181 -1.39319 -1.36207 -1.32659 -1.28260 -1.26688 -1.24482 -1.17486 -1.14728 -1.11501 -1.09866 -1.05905 -1.03970 -1.01650 -0.98090 -0.97124 -0.95443 -0.93309 -0.93248 -0.92130 -0.91579 -0.89759 -0.88069 -0.85173 -0.84331 -0.83513 -0.81757 -0.80660 -0.77513 -0.77154 -0.75772 -0.69608 -0.68417 -0.59312 -0.52604 -0.51161 -0.47686 -0.44578 -0.35843 -0.34468 -0.33882 -0.31075 -0.30407 -0.28274 -0.27974 -0.27642 -0.27156 -0.25660 -0.23881 -0.22576 -0.21083 -0.19213 -0.18611 -0.17679 -0.15986 -0.14410 -0.12575 -0.07010 -0.06179 -0.05423 -0.01122 0.00349 0.00387 0.01719 0.03455 0.03602 0.04213 0.04831 0.06904 0.06909 0.07485 0.07870 0.09131 0.10727 0.11279 0.11506 0.12329 0.12964 0.14465 0.14764 0.15288 0.15722 0.16183 0.17427 0.20797 0.22492 0.23908 0.24291 0.24465 0.28735 0.32307 0.33939 0.34976 0.35974 0.36899 0.37184 0.38155 0.39267 0.40822 0.42104 0.43132 0.43401 0.44666 0.46711 0.48934 0.51430 0.54123 0.55899 0.58473 0.59236 0.61393 0.65582 0.66097 0.69107 0.70168 0.70428 0.72232 0.73810 0.73992 0.79859 0.81765 0.82530 0.85038 0.85587 0.85724 0.88089 0.90962 0.91087 0.91799 0.93921 0.94243 0.96354 0.97762 1.03863 1.12010 1.15447 1.18109 1.20275 1.22561 1.24190 1.26175 1.28124 1.29133 1.29914 1.31324 1.32101 1.34847 1.37707 1.37995 1.39266 1.40432 1.42259 1.43654 1.44373 1.46178 1.49852 1.52066 1.52724 1.56116 1.57534 1.58784 1.59620 1.63772 1.67989 1.70231 1.70584 1.72343 1.73844 1.76939 1.76979 1.77790 1.81860 1.83969 1.86538 1.87184 1.91278 1.91520 1.93854 1.95511 1.98131 1.98757 2.00178 2.00968 2.01425 2.03905 2.06111 2.07384 2.08174 2.09540 2.09586 2.13158 2.14129 2.16473 2.16996 2.18785 2.22769 2.24874 2.25019 2.28496 2.31834 2.34614 2.42999 2.49282 2.50728 2.55960 2.57373 2.64589 2.68771 2.72534 2.75131 2.79366 2.84894 2.85562 2.97134 3.01737 3.10843 3.33782 3.52995 3.54366 3.57284 3.60846 3.63813 3.64567 3.69983 3.80184 3.85314 3.87022 3.94381 3.99623 4.19935 4.36698 -14.90258 -10.79482 -10.79393 -10.77924 -10.75646 -10.75311 -10.74850 -10.74715 -10.74180 -10.73369 -10.73166 -10.72163 -10.70374 -10.69974 -1.46107 -1.38631 -1.36265 -1.32391 -1.27741 -1.26502 -1.24356 -1.16980 -1.14431 -1.11082 -1.09503 -1.05570 -1.03631 -1.01249 -0.97708 -0.96981 -0.95208 -0.93296 -0.92977 -0.91932 -0.91308 -0.89111 -0.87800 -0.85169 -0.84482 -0.83009 -0.81382 -0.78692 -0.76583 -0.75694 -0.68873 -0.66513 -0.61313 -0.58459 -0.52411 -0.50363 -0.48088 -0.44071 -0.35213 -0.34339 -0.33780 -0.30886 -0.30406 -0.28263 -0.27745 -0.27403 -0.26913 -0.25649 -0.23503 -0.22371 -0.20838 -0.19094 -0.18207 -0.17189 -0.15822 -0.13966 -0.12167 -0.06731 -0.05473 -0.04890 -0.00687 0.00652 0.00806 0.01836 0.03455 0.04494 0.04645 0.05122 0.07134 0.07615 0.08446 0.08889 0.09365 0.11111 0.11421 0.11833 0.12722 0.12867 0.14716 0.14752 0.15257 0.15853 0.17467 0.17635 0.20911 0.23728 0.24192 0.24672 0.25102 0.28905 0.32410 0.33994 0.34945 0.36156 0.36797 0.37064 0.38234 0.39581 0.41067 0.42165 0.43321 0.43824 0.44735 0.46980 0.49240 0.51609 0.54372 0.56105 0.58841 0.59321 0.61586 0.65873 0.66317 0.69334 0.70479 0.70646 0.72208 0.73621 0.74301 0.80148 0.81917 0.82798 0.85473 0.85568 0.87312 0.88660 0.90431 0.91170 0.91978 0.94763 0.95357 0.97712 0.97917 1.04169 1.12146 1.15920 1.18282 1.21082 1.22762 1.24696 1.27229 1.29389 1.29461 1.30634 1.31985 1.33384 1.35105 1.37703 1.37993 1.39364 1.40507 1.42643 1.43794 1.44537 1.46957 1.50332 1.51854 1.53215 1.58040 1.58427 1.58754 1.60332 1.63996 1.68452 1.70338 1.71744 1.72718 1.74300 1.76854 1.77181 1.78178 1.81830 1.84268 1.86622 1.88353 1.91213 1.91859 1.93746 1.95811 1.98109 1.99482 2.00576 2.01640 2.01755 2.04551 2.06115 2.07598 2.08483 2.09281 2.09890 2.13286 2.14648 2.16970 2.17218 2.19055 2.22722 2.24816 2.25106 2.28669 2.32619 2.34693 2.43313 2.49751 2.51403 2.56564 2.57380 2.64873 2.68718 2.72713 2.75116 2.79329 2.85070 2.85927 2.97021 3.02302 3.11348 3.33691 3.54047 3.56220 3.58166 3.60833 3.63520 3.64502 3.70424 3.80268 3.85586 3.87419 3.94340 3.99791 4.20437 4.36724 2-A. 1.3283 -1.9116 0.0107 2.3278 70.3963 -31.7771 -72.9575 -0.2380 0.0025 0.0033 81.8424 -20.3310 -61.5114 -0.2380 0.0025 0.0033 23.0203 -7.2869 0.0012 -4.6174 -4.0053 0.4289 -3.0944 0.9321 -0.0060 -0.1627 -480.4441 -420.9997 -69.5765 -57.4908 0.2367 20.0911 0.0615 -0.0140 -0.0009 -253.8687 -478.5880 -117.7139 -0.1499 -0.0770 0.3339 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:1.7078,1.6993,-.0015;.9798,.4828,-.0007;-.4748,.4893,-.0062;-2.4418,-.7279,-.01;-3.1404,-1.9636,-.0092;-4.49,-1.7445,-.0148;-5.4972,-.8387,-.0211;-4.604,.2051,-.0208;-3.2566,.4874,-.0166;-2.599,1.752,-.0178;-1.188,1.7577,-.0125;-.4343,2.9465,-.0131;1.0201,2.9077,-.0075;2.7965,1.6795,.0026;1.4882,-.4827,.0039;-2.6662,-2.9488,-.0047;-6.5942,-.8938,-.0252;-3.1729,2.6786,-.0225;-.9271,3.9197,-.0177;1.5629,3.8528,-.0082;-1.0779,-.6826,-.0051; 0.000000 1.417680 0.000000 2.495536 1.454615 0.000000 4.807345 3.629514 2.313188 0.000000 6.076289 4.791735 3.622425 1.419431 0.000000 7.090306 5.905919 4.594772 2.286604 1.367289 0.000000 7.638972 6.610494 5.195064 3.057438 2.611512 1.354594 0.000000 6.486299 5.590786 4.139053 2.354988 2.616398 1.952952 1.373812 0.000000 5.110238 4.236493 2.781891 1.463237 2.453725 2.550006 2.603603 1.376649 0.000000 4.307105 3.797198 2.471157 2.484877 3.754762 3.975074 3.887348 2.532400 1.425359 0.000000 2.896380 2.514942 1.455204 2.783986 4.202362 4.813410 5.031013 3.752348 2.427577 1.411005 0.000000 2.478743 2.840715 2.457536 4.187059 5.606378 6.201136 6.321472 4.990184 3.743367 2.472391 1.407549 0.000000 1.390368 2.425213 2.843084 5.020184 6.406117 7.211363 7.517368 6.239773 4.914086 3.799122 2.489570 1.454917 0.000000 1.088863 2.175389 3.481042 5.765001 6.965494 8.050873 8.667582 7.545975 6.169409 5.395953 3.985241 3.470351 2.159630 0.000000 2.193071 1.091200 2.190463 3.937632 4.859678 6.109899 6.994486 6.130965 4.843025 4.658222 3.490241 3.931391 3.422588 2.527235 0.000000 6.382524 5.006925 4.077124 2.232204 1.093455 2.185594 3.530933 3.701738 3.486610 4.701280 4.933233 6.303660 6.920048 7.159740 4.831174 0.000000 8.697560 7.698129 6.273801 4.155738 3.615730 2.269686 1.098378 2.273396 3.612060 4.791854 6.021448 7.258940 8.510504 9.736890 8.092864 4.433163 0.000000 4.978013 4.697552 3.474635 3.484099 4.642259 4.615010 4.215894 2.857643 2.192776 1.089975 2.188145 2.751701 4.199279 6.052452 5.632074 5.650191 4.946405 0.000000 3.445719 3.930504 3.460118 4.888254 6.285826 6.691613 6.597642 5.226691 4.148211 2.737586 2.177671 1.090870 2.194487 4.345535 5.021499 7.085296 7.435459 2.565976 0.000000 2.158410 3.420105 3.932602 6.084471 7.480038 8.244234 8.476772 7.164971 5.878264 4.662048 3.457843 2.193212 1.089930 2.499041 4.336231 8.009207 9.437609 4.879218 2.490867 0.000000 3.665211 2.364846 1.318042 1.364652 2.427868 3.573512 4.422086 3.636203 2.473071 2.870733 2.442875 3.685782 4.158362 4.537679 2.573865 2.767336 5.520367 3.960702 4.604850 5.248268 0.000000 C13H7N(3+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-3.5909,.7055,0;-2.353,1.3965,0;-1.0957,.6651,0;1.2163,.7385,.0001;2.4383,1.4607,0;3.4986,.5975,0;3.9195,-.6901,0;2.6246,-1.149,0;1.3161,-.7213,0;.1152,-1.4891,0;-1.1105,-.79,0;-2.3568,-1.4442,0;-3.5979,-.6848,0;-4.5245,1.2659,0;-2.3118,2.487,0;2.5189,2.5512,-.0001;4.8977,-1.1897,-.0001;.1502,-2.5785,0;-2.4154,-2.5335,0;-4.5399,-1.2331,0;.0118,1.3798,0; 2.2882325 0.4682234 0.3886889 1.0173 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 -0.00528 -0.01552 -0.00002 0.06860 0.04921 0.50352 0.07448 0.45182 0.01262 0.01330 -0.00001 -0.01731 0.00962 0.00137 0.00251 -0.00492 0.03272 -0.00255 0.00205 -0.00092 -0.04834 -5.93910 -17.44634 -0.02429 77.11940 55.32326 566.04818 83.73454 507.93184 14.18915 14.95157 -0.01572 -19.46355 10.80970 6.10887 11.21983 -21.99931 146.25062 -11.39977 9.15326 -4.13126 -15.61969 -2.11922 -6.22529 -0.00867 27.51812 19.74072 201.98007 29.87857 181.24271 5.06304 5.33509 -0.00561 -6.94508 3.85717 2.17980 4.00351 -7.84990 52.18586 -4.06772 3.26611 -1.47414 -5.57350 -1.98107 -5.81947 -0.00810 25.72426 18.45385 188.81335 27.93084 169.42783 4.73299 4.98731 -0.00524 -6.49234 3.60573 2.03770 3.74253 -7.33818 48.78396 -3.80256 3.05320 -1.37804 -5.21017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.039976 0.097354 -0.001845 0.055104 0.017130 0.416919 0.059984 -0.317278 0.108734 -0.041995 0.001911 0.084749 -0.030850 -0.008044 0.011826 -0.001832 0.012554 0.002579 0.012685 0.000142 0.054365 0.044364 0.095681 -0.005262 -0.060070 -0.030053 -0.310982 0.010615 0.347782 0.013136 -0.053422 -0.014458 0.075535 -0.033199 0.006180 -0.013968 0.009708 0.004956 0.002214 -0.012992 -0.001494 -0.215853 -0.084340 -0.193035 0.007107 0.004966 0.012923 -0.105937 -0.070599 -0.030504 -0.121870 0.095416 0.012547 -0.160284 0.064049 0.001864 0.002142 -0.007875 -0.017509 -0.004793 0.000307 0.001351 0.161488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.003322 -0.002589 -0.013026 -0.029284 -0.053414 0.186242 -0.004303 -0.163096 -0.036723 -0.008504 -0.006321 -0.004278 0.001306 0.002722 -0.002981 -0.012343 -0.005353 0.004237 0.000335 0.002468 -0.065088 -0.000300 -0.000473 0.000071 0.000016 0.000074 0.000711 0.000386 -0.000778 0.000350 -0.000031 -0.000031 -0.000322 0.000186 0.000025 -0.000015 0.000042 0.000031 0.000029 -0.000009 0.000005 0.000104 0.000138 0.000374 0.000047 -0.000033 -0.000048 0.001094 -0.000198 -0.000817 0.000050 -0.000015 -0.000188 0.000340 -0.000131 -0.000000 -0.000029 -0.000058 -0.000014 0.000001 -0.000023 -0.000010 0.000948 0.0024 -0.001 1.0 0.8807 0.4738 -0.0016 -0.4738 0.8807 0.002 -0.0843 0.0382 0.0462 -11.318 5.125 6.193 -4.038 1.829 2.21 -3.775 1.709 2.066 1 C 13 0.0016 -0.0013 1.0 0.5885 0.8085 1.0E-4 0.8085 -0.5885 -0.0021 -0.193 0.0938 0.0992 -25.904 12.587 13.317 -9.243 4.491 4.752 -8.641 4.198 4.442 2 C 13 0.6595 0.7517 -0.0035 -0.0046 0.0086 1.0 0.7517 -0.6595 0.0092 -0.0167 0.0071 0.0096 -2.24 0.954 1.286 -0.799 0.34 0.459 -0.747 0.318 0.429 3 C 13 0.2331 0.9725 4.0E-4 -5.0E-4 -3.0E-4 1.0 0.9725 -0.2331 4.0E-4 -0.0671 0.005 0.0621 -9.003 0.666 8.336 -3.212 0.238 2.975 -3.003 0.222 2.781 4 C 13 0.5459 0.8379 0.0 -0.0019 0.0012 1.0 0.8379 -0.5459 0.0023 -0.0649 0.0129 0.0519 -8.703 1.734 6.969 -3.105 0.619 2.487 -2.903 0.578 2.324 5 C 13 -0.2343 0.9722 -0.0036 -0.0025 0.0031 1.0 0.9722 0.2343 0.0017 -0.3559 -0.1059 0.4618 -47.754 -14.216 61.97 -17.04 -5.072 22.112 -15.929 -4.742 20.671 6 C 13 -0.0029 0.0023 1.0 0.0862 0.9963 -0.002 0.9963 -0.0862 0.0031 -0.0706 0.0102 0.0604 -9.474 1.374 8.099 -3.381 0.49 2.89 -3.16 0.458 2.702 7 C 13 0.9741 0.226 0.0029 -0.0032 8.0E-4 1.0 -0.226 0.9741 -0.0015 -0.3551 -0.0305 0.3856 -47.654 -4.093 51.747 -17.004 -1.461 18.465 -15.896 -1.365 17.261 8 C 13 -0.0017 -8.0E-4 1.0 0.3217 0.9468 0.0013 0.9468 -0.3217 0.0013 -0.1219 7.0E-4 0.1212 -16.354 0.088 16.266 -5.835 0.032 5.804 -5.455 0.029 5.426 9 C 13 0.4703 0.8825 2.0E-4 0.8825 -0.4703 2.0E-4 -2.0E-4 -1.0E-4 1.0 -0.058 -0.0375 0.0954 -7.777 -5.027 12.804 -2.775 -1.794 4.569 -2.594 -1.677 4.271 10 C 13 0.3229 0.9464 0.0065 0.9464 -0.3229 -0.0037 0.0014 -0.0073 1.0 -0.0166 0.0041 0.0125 -2.23 0.546 1.684 -0.796 0.195 0.601 -0.744 0.182 0.562 11 C 13 0.0013 -0.0014 1.0 0.3656 0.9308 8.0E-4 0.9308 -0.3656 -0.0017 -0.1603 0.0739 0.0864 -21.509 9.911 11.598 -7.675 3.536 4.138 -7.175 3.306 3.869 12 C 13 -0.4071 0.9134 0.002 0.9134 0.4071 -0.0012 0.0019 -0.0013 1.0 -0.0338 -0.0303 0.064 -4.533 -4.062 8.595 -1.618 -1.449 3.067 -1.512 -1.355 2.867 13 C 13 0.9833 -0.1818 -0.0024 0.0022 -0.0013 1.0 0.1818 0.9833 9.0E-4 -0.0085 0.0019 0.0067 -4.56 0.995 3.566 -1.627 0.355 1.272 -1.521 0.332 1.189 14 H 1 0.1133 0.9936 0.0019 0.001 -0.002 1.0 0.9936 -0.1133 -0.0012 -0.0143 0.0021 0.0122 -7.634 1.143 6.491 -2.724 0.408 2.316 -2.547 0.381 2.165 15 H 1 0.8437 0.5369 -0.0022 4.0E-4 0.0036 1.0 -0.5369 0.8436 -0.0028 -0.0097 -0.0079 0.0176 -5.169 -4.202 9.371 -1.844 -1.499 3.344 -1.724 -1.402 3.126 16 H 1 -9.0E-4 4.0E-4 1.0 0.4589 0.8885 1.0E-4 0.8885 -0.4589 0.001 -0.0175 0.0022 0.0153 -9.342 1.169 8.173 -3.334 0.417 2.916 -3.116 0.39 2.726 17 H 1 -0.0059 0.0035 1.0 -0.6917 0.7222 -0.0066 0.7222 0.6917 0.0018 -0.0048 -0.0018 0.0066 -2.557 -0.984 3.541 -0.913 -0.351 1.264 -0.853 -0.328 1.181 18 H 1 -0.013 0.9999 0.0017 8.0E-4 -0.0017 1.0 0.9999 0.013 -8.0E-4 -0.013 3.0E-4 0.0127 -6.934 0.164 6.771 -2.474 0.058 2.416 -2.313 0.055 2.258 19 H 1 -0.5854 0.8107 0.0023 0.0036 -2.0E-4 1.0 0.8107 0.5854 -0.0028 -0.0033 0.0014 0.0019 -1.748 0.721 1.027 -0.624 0.257 0.366 -0.583 0.241 0.342 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 0.022644261 0.061240741 -0.000171126 -0.014136880 -0.060567074 0.000236127 -0.040945220 -0.040005759 -0.000269925 0.039027672 -0.001955874 0.000026217 0.009939679 -0.045628134 0.000373300 0.031579958 0.084420760 -0.000256186 -0.074552007 -0.026550214 -0.000128959 0.073534423 -0.060764134 0.000254827 -0.048541246 0.033770155 -0.000093545 0.010034823 0.030127991 0.000024813 0.000603807 0.007129554 0.000027111 -0.064258779 0.001308225 -0.000411186 0.072112540 -0.009001021 0.000549727 -0.007085910 -0.001983143 -0.000016656 -0.002403864 0.005191136 -0.000093316 0.001088922 0.002018413 -0.000053110 -0.001466731 0.000347263 0.000038761 0.003506731 -0.006775387 -0.000018153 0.005526830 -0.004023732 0.000050065 -0.004507653 -0.005248926 -0.000053038 -0.011701354 0.036949159 -0.000015748 0.084420760 0.029364021 0.8908 0.7977 0.7965 0.7965 0.7973 18 -552.889162701 0.7977 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 -0.00196 -0.00443 -0.00099 0.09484 -0.00056 0.19483 -0.02664 0.23522 -0.01432 0.01515 0.00393 -0.00751 0.00529 0.00053 0.00101 0.00543 0.03326 -0.00031 0.00111 -0.00055 -0.00802 -2.20289 -4.97812 -1.11208 106.62325 -0.62831 219.02102 -29.94795 264.43660 -16.09983 17.02957 4.41359 -8.44436 5.95046 2.38520 4.52120 24.28653 148.68583 -1.38924 4.93962 -2.45011 -2.58978 -0.78605 -1.77632 -0.39682 38.04583 -0.22420 78.15215 -10.68617 94.35756 -5.74482 6.07657 1.57488 -3.01316 2.12327 0.85110 1.61328 8.66604 53.05480 -0.49572 1.76258 -0.87426 -0.92410 -0.73480 -1.66052 -0.37095 35.56569 -0.20958 73.05755 -9.98956 88.20656 -5.37032 5.68045 1.47221 -2.81674 1.98486 0.79562 1.50811 8.10112 49.59626 -0.46340 1.64768 -0.81727 -0.86386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.014756 0.040907 0.001104 0.027749 0.008835 0.352135 0.060333 -0.351556 0.051126 0.001020 -0.002050 0.041323 -0.018375 -0.002373 0.005741 -0.002003 0.012467 0.003576 0.006342 0.000873 -0.010328 0.015168 0.034739 -0.001613 -0.014882 0.017722 -0.195942 0.011316 0.541408 0.030826 -0.019902 -0.004729 0.035409 -0.020954 0.002210 -0.005355 0.009363 -0.000986 0.001206 -0.005726 -0.001001 0.034699 -0.029924 -0.075646 0.000509 -0.012867 -0.026557 -0.156193 -0.071650 -0.189852 -0.081952 0.018882 0.006779 -0.076732 0.039330 0.000163 -0.000386 -0.007360 -0.011481 -0.004783 -0.000617 0.000127 -0.024370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.000720 -0.002364 -0.001223 -0.049301 -0.009314 0.281596 -0.034398 -0.186333 -0.014703 0.008018 0.000689 0.000342 0.000454 0.000723 -0.002366 -0.006745 -0.005084 0.004033 -0.000243 0.002126 -0.082201 0.000001 -0.000003 -0.000000 -0.000008 0.000002 -0.000026 -0.000002 -0.000011 0.000002 -0.000001 0.000001 -0.000000 0.000001 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.000002 0.000004 -0.000002 0.000007 -0.000001 -0.000002 0.000001 0.000016 0.000005 -0.000002 -0.000000 0.000003 0.000001 0.000000 -0.000000 -0.000001 0.000001 0.000000 -0.000000 -0.000000 -0.000026 PT10849.800S Fri Feb 7 12:37:57 2020 -14.87307 -10.80437 -10.80142 -10.76814 -10.76225 -10.75901 -10.75013 -10.74442 -10.74360 -10.73934 -10.73429 -10.72262 -10.71535 -10.69453 -1.47603 -1.42713 -1.35794 -1.32808 -1.29513 -1.26578 -1.23633 -1.18296 -1.14423 -1.10849 -1.08980 -1.06197 -1.03767 -1.01424 -1.00196 -0.97514 -0.95547 -0.94472 -0.93827 -0.93267 -0.92586 -0.91190 -0.89156 -0.85574 -0.84763 -0.83632 -0.81593 -0.79208 -0.76672 -0.76324 -0.75927 -0.67499 -0.59259 -0.59070 -0.52607 -0.50355 -0.47606 -0.44623 -0.36310 -0.34402 -0.32768 -0.32106 -0.30632 -0.29684 -0.28877 -0.27707 -0.27024 -0.25678 -0.23838 -0.23451 -0.20956 -0.20326 -0.19194 -0.17268 -0.14968 -0.14395 -0.11555 -0.08008 -0.06668 -0.03680 -0.02895 -0.01170 0.00565 0.00928 0.01775 0.03389 0.04268 0.05677 0.06236 0.06855 0.07866 0.08915 0.09253 0.10761 0.11557 0.12130 0.13158 0.13802 0.14200 0.14623 0.15134 0.16788 0.17360 0.19707 0.19973 0.22914 0.24670 0.24869 0.30020 0.31930 0.32821 0.32899 0.35956 0.36361 0.36544 0.37339 0.38914 0.39493 0.40590 0.41782 0.42212 0.43400 0.45225 0.45774 0.48929 0.51503 0.54919 0.55994 0.56877 0.59538 0.62433 0.64075 0.68350 0.70231 0.70455 0.71242 0.72840 0.74738 0.75293 0.77289 0.80164 0.82312 0.82738 0.84903 0.87316 0.89475 0.90201 0.90592 0.91492 0.93029 0.97674 0.97823 1.00421 1.07013 1.09102 1.12356 1.12828 1.17877 1.22821 1.23671 1.26385 1.28014 1.29236 1.29630 1.30088 1.33091 1.37974 1.38600 1.39059 1.39811 1.40671 1.40958 1.43438 1.43932 1.45595 1.49500 1.50462 1.53942 1.55437 1.56162 1.58776 1.61552 1.65575 1.68982 1.69895 1.71234 1.72394 1.74285 1.75619 1.80838 1.81407 1.82204 1.82757 1.86311 1.87578 1.88303 1.92531 1.94813 1.95825 1.96095 1.99265 1.99643 2.01515 2.04950 2.07393 2.07817 2.08249 2.08703 2.11121 2.12717 2.15914 2.16507 2.17112 2.19136 2.21046 2.23318 2.24583 2.25147 2.26307 2.33347 2.42236 2.44295 2.48466 2.54044 2.56181 2.61890 2.64239 2.69854 2.72787 2.77367 2.81067 2.86126 2.96108 2.97397 3.03369 3.09458 3.30941 3.53698 3.57327 3.61199 3.62835 3.64298 3.67112 3.73690 3.86935 3.90412 3.94340 3.99594 4.02477 4.17388 4.34957 -14.87214 -10.79544 -10.79040 -10.76650 -10.76432 -10.75833 -10.75013 -10.74523 -10.74461 -10.74023 -10.73461 -10.72245 -10.71478 -10.69487 -1.47298 -1.41598 -1.35795 -1.32634 -1.29167 -1.26277 -1.23457 -1.17852 -1.14055 -1.10724 -1.07763 -1.05615 -1.03043 -1.00881 -0.99478 -0.97173 -0.95169 -0.94327 -0.93487 -0.93164 -0.92518 -0.90987 -0.88733 -0.85551 -0.84762 -0.83486 -0.81524 -0.77145 -0.76246 -0.75882 -0.67629 -0.65766 -0.58884 -0.52792 -0.52485 -0.50013 -0.47250 -0.44376 -0.36125 -0.33979 -0.32649 -0.31504 -0.30555 -0.29449 -0.28507 -0.27700 -0.26723 -0.25521 -0.23772 -0.23286 -0.20912 -0.20180 -0.18938 -0.17252 -0.14923 -0.14058 -0.11164 -0.07618 -0.06044 -0.03241 -0.02595 -0.00606 0.00769 0.01759 0.02890 0.03469 0.04386 0.06220 0.06543 0.06952 0.08426 0.09325 0.09696 0.11124 0.11556 0.12271 0.13249 0.13891 0.14218 0.14771 0.15064 0.17671 0.18362 0.19891 0.20591 0.23007 0.24983 0.25546 0.30099 0.32093 0.32921 0.33029 0.36056 0.36659 0.36843 0.37496 0.39212 0.39601 0.40820 0.42212 0.42289 0.43574 0.45694 0.45821 0.49101 0.51873 0.54982 0.56314 0.57163 0.59638 0.62703 0.64426 0.68648 0.70545 0.70676 0.71474 0.72978 0.74795 0.75659 0.77700 0.80535 0.82422 0.82935 0.84819 0.87700 0.89754 0.90380 0.90508 0.92552 0.94202 0.98778 0.99326 1.00806 1.07141 1.09229 1.13097 1.14282 1.18052 1.23630 1.24573 1.26553 1.28317 1.29481 1.30228 1.31062 1.33454 1.38252 1.38594 1.39234 1.40047 1.41058 1.41683 1.43510 1.45069 1.45783 1.50365 1.50386 1.54295 1.55642 1.56325 1.58954 1.62172 1.66143 1.69090 1.70114 1.71390 1.74060 1.74081 1.76137 1.81055 1.81501 1.82796 1.83706 1.86482 1.88150 1.88507 1.92522 1.94843 1.95824 1.96359 1.99676 1.99752 2.02026 2.05004 2.07566 2.07941 2.08263 2.08797 2.11212 2.13070 2.16273 2.16942 2.17735 2.19579 2.21149 2.23516 2.24549 2.25528 2.26447 2.33439 2.42661 2.44596 2.48804 2.54347 2.56686 2.62349 2.64637 2.70076 2.72968 2.77370 2.81095 2.86169 2.96074 2.98252 3.04028 3.09632 3.30923 3.54126 3.57596 3.61604 3.62744 3.64911 3.67975 3.74267 3.86995 3.91157 3.94368 3.99891 4.02865 4.17765 4.35029 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0 0.0 1.0 0.7985 0.602 -0.0 -0.602 0.7985 -1.0E-4 -0.0299 0.0142 0.0157 -4.015 1.907 2.108 -1.433 0.681 0.752 -1.339 0.636 0.703 1 C 13 0.0 -0.0 1.0 0.3212 0.947 0.0 0.947 -0.3212 -0.0 -0.0756 0.0339 0.0417 -10.151 4.554 5.597 -3.622 1.625 1.997 -3.386 1.519 1.867 2 C 13 0.3584 0.9336 9.0E-4 -7.0E-4 -7.0E-4 1.0 0.9336 -0.3584 4.0E-4 -0.0021 5.0E-4 0.0016 -0.279 0.068 0.211 -0.1 0.024 0.075 -0.093 0.023 0.07 3 C 13 0.5492 0.8357 -0.0 1.0E-4 -0.0 1.0 0.8357 -0.5492 -1.0E-4 -0.0473 -0.0129 0.0601 -6.344 -1.727 8.071 -2.264 -0.616 2.88 -2.116 -0.576 2.692 4 C 13 -1.0E-4 0.0 1.0 0.8457 0.5336 0.0 -0.5336 0.8457 -0.0 -0.0266 0.003 0.0236 -3.564 0.397 3.167 -1.272 0.142 1.13 -1.189 0.132 1.056 5 C 13 -0.389 0.9213 -1.0E-4 0.0 1.0E-4 1.0 0.9213 0.389 -0.0 -0.3148 -0.1562 0.471 -42.248 -20.96 63.207 -15.075 -7.479 22.554 -14.092 -6.991 21.084 6 C 13 0.0 -0.0 1.0 0.4581 0.8889 -0.0 0.8889 -0.4581 -0.0 -0.0716 -0.0064 0.0781 -9.615 -0.86 10.475 -3.431 -0.307 3.738 -3.207 -0.287 3.494 7 C 13 0.9805 0.1964 0.0 -0.0 -0.0 1.0 -0.1964 0.9805 0.0 -0.3889 -0.1899 0.5787 -52.184 -25.476 77.66 -18.62 -9.091 27.711 -17.407 -8.498 25.905 8 C 13 -0.0 -0.0 1.0 0.4647 0.8855 0.0 0.8855 -0.4647 -0.0 -0.082 0.0231 0.0588 -10.997 3.101 7.896 -3.924 1.107 2.818 -3.668 1.034 2.634 9 C 13 -0.3212 0.947 0.0 0.947 0.3212 1.0E-4 -1.0E-4 -1.0E-4 1.0 -0.0226 0.0037 0.0189 -3.036 0.502 2.534 -1.083 0.179 0.904 -1.013 0.167 0.845 10 C 13 -0.2354 0.9719 0.0 0.9719 0.2354 -1.0E-4 1.0E-4 -0.0 1.0 -0.0049 -0.0019 0.0068 -0.657 -0.253 0.91 -0.234 -0.09 0.325 -0.219 -0.084 0.303 11 C 13 0.0 -0.0 1.0 -0.0576 0.9983 0.0 0.9983 0.0576 -0.0 -0.0767 0.0354 0.0413 -10.297 4.749 5.548 -3.674 1.695 1.98 -3.435 1.584 1.851 12 C 13 -0.1684 0.9857 -0.0 0.9857 0.1684 -0.0 0.0 0.0 1.0 -0.021 -0.0183 0.0393 -2.822 -2.455 5.278 -1.007 -0.876 1.883 -0.941 -0.819 1.76 13 C 13 0.9884 -0.1522 1.0E-4 -1.0E-4 0.0 1.0 0.1522 0.9884 -0.0 -0.0025 2.0E-4 0.0023 -1.326 0.087 1.238 -0.473 0.031 0.442 -0.442 0.029 0.413 14 H 1 0.2002 0.9798 0.0 -0.0 -0.0 1.0 0.9798 -0.2002 -0.0 -0.0058 -4.0E-4 0.0062 -3.115 -0.206 3.321 -1.112 -0.073 1.185 -1.039 -0.069 1.108 15 H 1 1.0E-4 1.0E-4 1.0 0.9067 0.4217 -1.0E-4 -0.4217 0.9067 -1.0E-4 -0.0074 -0.0051 0.0125 -3.927 -2.743 6.67 -1.401 -0.979 2.38 -1.31 -0.915 2.225 16 H 1 1.0E-4 -0.0 1.0 0.318 0.9481 0.0 0.9481 -0.318 -1.0E-4 -0.0115 -0.0027 0.0142 -6.126 -1.436 7.561 -2.186 -0.512 2.698 -2.043 -0.479 2.522 17 H 1 0.0 -0.0 1.0 -0.5992 0.8006 0.0 0.8006 0.5992 -0.0 -0.0048 -0.0018 0.0066 -2.552 -0.967 3.519 -0.911 -0.345 1.256 -0.851 -0.323 1.174 18 H 1 0.0201 0.9998 0.0 0.0 -0.0 1.0 0.9998 -0.0201 -0.0 -0.0057 -6.0E-4 0.0063 -3.058 -0.329 3.387 -1.091 -0.117 1.208 -1.02 -0.11 1.13 19 H 1 -0.5462 0.8377 -0.0 0.0 0.0 1.0 0.8377 0.5462 -0.0 -0.0024 1.0E-4 0.0023 -1.274 0.068 1.206 -0.454 0.024 0.43 -0.425 0.023 0.402 20 H 1 1.3618 -2.4038 -0.0002 2.7627 73.3827 -32.3625 -72.7323 -0.8917 -0.0008 -0.0003 83.9534 -21.7918 -62.1616 -0.8917 -0.0008 -0.0003 44.5525 -6.1245 -0.0001 -9.3559 -19.7830 -0.0033 -2.5475 0.7725 -0.0014 -0.0003 -328.4720 -406.0995 -69.1866 -126.7671 -0.0167 35.2447 -0.0028 -0.0006 -0.0001 -254.4879 -473.9113 -115.8287 -0.0021 -0.0044 -0.1706 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -552.8891627 0.797683 0. 0.75135 6.266E-9 1.557E-4 43.4160016,2.798721,-46.2147226,33.6636654,0.2392687,-0.013733 C01 [X(C13H7N1)] -0.9361656 0.5522392 -0.0051546 -0.000029600 -0.000076894 0.000000954 0.000503603 0.000141785 0.000002251 -0.000439265 -0.000399365 -0.000001855 -0.000004292 0.000030572 -0.000021466 -0.000046772 0.000027548 0.000009473 -0.000142825 -0.000237053 0.000000043 0.000315859 0.000289304 -0.000011335 -0.000205690 0.000013140 0.000001927 0.000000508 -0.000202726 0.000008234 -0.000188373 -0.000000414 0.000007164 0.000330488 0.000330431 0.000000373 -0.000373283 -0.000063398 -0.000002915 0.000236838 -0.000083725 0.000001180 -0.000012338 0.000060856 -0.000000322 -0.000078192 -0.000021624 -0.000000768 0.000021533 0.000036015 0.000001418 0.000039441 -0.000076092 0.000005433 0.000020330 -0.000005770 -0.000003542 0.000029507 -0.000002960 0.000000413 0.000003674 -0.000012898 -0.000000164 0.000018849 0.000253268 0.000003502 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:1.7078,1.6993,-.0015;.9798,.4828,-.0007;-.4748,.4893,-.0062;-2.4418,-.7279,-.01;-3.1404,-1.9636,-.0092;-4.49,-1.7445,-.0148;-5.4972,-.8387,-.0211;-4.604,.2051,-.0208;-3.2566,.4874,-.0166;-2.599,1.752,-.0178;-1.188,1.7577,-.0125;-.4343,2.9465,-.0131;1.0201,2.9077,-.0075;2.7965,1.6795,.0026;1.4882,-.4827,.0039;-2.6662,-2.9488,-.0047;-6.5942,-.8938,-.0252;-3.1729,2.6786,-.0225;-.9271,3.9197,-.0177;1.5629,3.8528,-.0082;-1.0779,-.6826,-.0051; Gaussian 16 GINC-BELVIS12 ZGHIDA acridine-H2.b2.q3.m2 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:1.7078,1.6993,-.0015;.9798,.4828,-.0007;-.4748,.4893,-.0062;-2.4418,-.7279,-.01;-3.1404,-1.9636,-.0092;-4.49,-1.7445,-.0148;-5.4972,-.8387,-.0211;-4.604,.2051,-.0208;-3.2566,.4874,-.0166;-2.599,1.752,-.0178;-1.188,1.7577,-.0125;-.4343,2.9465,-.0131;1.0201,2.9077,-.0075;2.7965,1.6795,.0026;1.4882,-.4827,.0039;-2.6662,-2.9488,-.0047;-6.5942,-.8938,-.0252;-3.1729,2.6786,-.0225;-.9271,3.9197,-.0177;1.5629,3.8528,-.0082;-1.0779,-.6826,-.0051; acridine-H2.b2.q3.m2 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 1.4177 1.3904 1.0889 1.4546 1.0912 1.4552 1.318 1.4194 1.4632 1.3647 1.3673 1.0935 1.3546 1.3738 1.0984 1.3766 1.4254 1.411 1.09 1.4075 1.4549 1.0909 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 119.4581 119.8548 120.6871 120.6405 121.336 118.0234 119.6046 116.9754 123.42 116.6765 121.3837 121.9399 110.2629 124.816 124.921 147.2551 91.4123 135.1628 133.4249 142.3847 112.0085 118.6806 129.3109 117.7125 120.7474 121.5401 119.114 118.2769 122.6091 120.8454 120.7701 118.3845 121.1745 120.4871 118.3384 119.1331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0015 -179.9971 -179.9998 0.0016 -0.0026 179.9979 179.9988 -0.0008 0.0008 -179.9996 179.9995 -0.001 179.9983 -0.0021 -0.0012 179.9984 179.9986 -0.0019 -0.0092 179.9929 -179.9984 0.0036 0.0085 -179.9935 179.9977 -0.0044 179.9933 0.0046 0.004 -179.998 0.0022 179.9901 -0.0037 -179.992 -0.0012 -179.999 0.0012 -179.9943 179.9988 0.0033 0.0014 -179.9982 179.9968 -0.0027 0.0011 179.9999 -179.9993 -0.0005 0.0012 -179.9992 -179.9976 0.002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00600 0.00655 0.00888 0.01167 0.01239 0.01322 0.01415 0.01704 0.01881 0.02154 0.02346 0.02433 0.02661 0.02696 0.02973 0.03011 0.03335 0.03612 0.06959 0.08161 0.10182 0.10986 0.11601 0.11976 0.12013 0.12522 0.12834 0.16331 0.17420 0.17947 0.18113 0.19333 0.19509 0.20654 0.23361 0.25306 0.26212 0.29308 0.32400 0.33353 0.33790 0.34606 0.35443 0.35520 0.35682 0.35738 0.35853 0.35944 0.36637 0.38916 0.39809 0.43936 0.45899 0.46725 0.48164 0.51077 0.55839 Angle between quadratic step and forces= 28.47 degrees. 1 2 0.00057178 0.00000041 0.00000030 0.00000007 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 2.67903 2.62741 2.05765 2.74882 2.06207 2.74994 2.49074 2.68234 2.76512 2.57882 2.58380 2.06633 2.55981 2.59613 2.07563 2.60149 2.69354 2.66641 2.05975 2.65988 2.74939 2.06145 2.05967 2.08494 2.09186 2.10639 2.10557 2.11771 2.05990 2.08749 2.04161 2.15409 2.03639 2.11855 2.12825 1.92445 2.17845 2.18028 2.57009 1.59545 2.35904 2.32870 2.48508 1.95492 2.07137 2.25690 2.05447 2.10744 2.12128 2.07893 2.06432 2.13993 2.10915 2.10784 2.06620 2.11489 2.10290 2.06539 2.07926 0.00003 -3.14154 -3.14159 0.00003 -0.00004 3.14156 3.14157 -0.00001 0.00001 -3.14159 3.14158 -0.00002 3.14156 -0.00004 -0.00002 3.14156 3.14157 -0.00003 -0.00016 3.14147 -3.14157 0.00006 0.00015 -3.14148 3.14155 -0.00008 3.14148 0.00008 0.00007 -3.14156 0.00004 3.14142 -0.00007 -3.14145 -0.00002 -3.14157 0.00002 -3.14149 3.14157 0.00006 0.00002 -3.14156 3.14154 -0.00005 0.00002 3.14159 -3.14158 -0.00001 0.00002 -3.14158 -3.14155 0.00003 -0.00008 -0.00004 -0.00001 0.00038 -0.00002 0.00010 -0.00020 0.00002 -0.00008 -0.00002 -0.00002 -0.00002 -0.00000 -0.00017 -0.00004 -0.00001 0.00009 0.00021 -0.00002 -0.00015 0.00025 -0.00002 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00009 -0.00008 -0.00006 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00005 0.00002 -0.00019 0.00020 -0.00018 -0.00002 -0.00010 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00011 0.00005 0.00007 -0.00003 0.00004 -0.00001 0.00007 -0.00004 -0.00003 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00057 -0.00008 -0.00003 0.00156 -0.00004 0.00047 -0.00083 0.00006 -0.00041 0.00005 -0.00020 -0.00007 0.00051 -0.00090 -0.00013 0.00020 0.00003 0.00082 -0.00003 -0.00079 0.00107 -0.00005 -0.00001 -0.00010 0.00065 -0.00055 -0.00002 0.00093 -0.00091 -0.00029 0.00025 0.00004 0.00034 -0.00015 -0.00019 0.00043 -0.00079 0.00036 -0.00180 0.00182 -0.00229 0.00046 -0.00113 0.00033 -0.00003 -0.00030 0.00026 0.00004 -0.00031 -0.00062 0.00034 0.00029 -0.00036 0.00063 -0.00026 0.00044 -0.00017 -0.00027 0.00054 -0.00003 -0.00005 -0.00000 -0.00003 0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 0.00002 0.00003 0.00016 0.00012 -0.00003 -0.00006 -0.00015 -0.00011 0.00004 0.00008 0.00012 -0.00008 -0.00007 -0.00003 -0.00004 0.00017 0.00007 -0.00014 0.00002 -0.00002 -0.00002 -0.00010 0.00002 -0.00006 -0.00002 -0.00003 0.00006 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00057 -0.00008 -0.00003 0.00156 -0.00004 0.00047 -0.00083 0.00006 -0.00041 0.00005 -0.00020 -0.00007 0.00051 -0.00090 -0.00013 0.00020 0.00003 0.00082 -0.00003 -0.00079 0.00107 -0.00005 -0.00001 -0.00010 0.00065 -0.00055 -0.00002 0.00093 -0.00091 -0.00029 0.00025 0.00004 0.00034 -0.00015 -0.00019 0.00043 -0.00079 0.00036 -0.00180 0.00182 -0.00229 0.00046 -0.00113 0.00033 -0.00003 -0.00030 0.00026 0.00004 -0.00031 -0.00062 0.00034 0.00029 -0.00036 0.00063 -0.00026 0.00044 -0.00017 -0.00027 0.00054 -0.00003 -0.00005 -0.00000 -0.00003 0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 0.00002 0.00003 0.00016 0.00012 -0.00003 -0.00006 -0.00015 -0.00011 0.00004 0.00008 0.00012 -0.00008 -0.00007 -0.00003 -0.00004 0.00017 0.00007 -0.00014 0.00002 -0.00002 -0.00002 -0.00010 0.00002 -0.00006 -0.00002 -0.00003 0.00006 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 2.67846 2.62733 2.05762 2.75038 2.06203 2.75041 2.48991 2.68240 2.76471 2.57887 2.58361 2.06626 2.56033 2.59523 2.07551 2.60169 2.69356 2.66723 2.05972 2.65909 2.75046 2.06140 2.05966 2.08484 2.09251 2.10583 2.10555 2.11865 2.05899 2.08721 2.04186 2.15412 2.03673 2.11840 2.12806 1.92488 2.17766 2.18065 2.56829 1.59727 2.35675 2.32917 2.48396 1.95524 2.07134 2.25660 2.05474 2.10748 2.12097 2.07831 2.06466 2.14022 2.10879 2.10846 2.06594 2.11533 2.10273 2.06512 2.07980 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| 0.000379 0.000072 0.002295 0.000572 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.723613e-06 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 44 742.3508525242 21 21 21 1.00e+00 60 F 0.000000 1.417680 0.000000 2.495536 1.454615 0.000000 4.807345 3.629514 2.313188 0.000000 6.076289 4.791735 3.622425 1.419431 0.000000 7.090306 5.905919 4.594772 2.286604 1.367289 0.000000 7.638972 6.610494 5.195064 3.057438 2.611512 1.354594 0.000000 6.486299 5.590786 4.139053 2.354988 2.616398 1.952952 1.373812 0.000000 5.110238 4.236493 2.781891 1.463237 2.453725 2.550006 2.603603 1.376649 0.000000 4.307105 3.797198 2.471157 2.484877 3.754762 3.975074 3.887348 2.532400 1.425359 0.000000 2.896380 2.514942 1.455204 2.783986 4.202362 4.813410 5.031013 3.752348 2.427577 1.411005 0.000000 2.478743 2.840715 2.457536 4.187059 5.606378 6.201136 6.321472 4.990184 3.743367 2.472391 1.407549 0.000000 1.390368 2.425213 2.843084 5.020184 6.406117 7.211363 7.517368 6.239773 4.914086 3.799122 2.489570 1.454917 0.000000 1.088863 2.175389 3.481042 5.765001 6.965494 8.050873 8.667582 7.545975 6.169409 5.395953 3.985241 3.470351 2.159630 0.000000 2.193071 1.091200 2.190463 3.937632 4.859678 6.109899 6.994486 6.130965 4.843025 4.658222 3.490241 3.931391 3.422588 2.527235 0.000000 6.382524 5.006925 4.077124 2.232204 1.093455 2.185594 3.530933 3.701738 3.486610 4.701280 4.933233 6.303660 6.920048 7.159740 4.831174 0.000000 8.697560 7.698129 6.273801 4.155738 3.615730 2.269686 1.098378 2.273396 3.612060 4.791854 6.021448 7.258940 8.510504 9.736890 8.092864 4.433163 0.000000 4.978013 4.697552 3.474635 3.484099 4.642259 4.615010 4.215894 2.857643 2.192776 1.089975 2.188145 2.751701 4.199279 6.052452 5.632074 5.650191 4.946405 0.000000 3.445719 3.930504 3.460118 4.888254 6.285826 6.691613 6.597642 5.226691 4.148211 2.737586 2.177671 1.090870 2.194487 4.345535 5.021499 7.085296 7.435459 2.565976 0.000000 2.158410 3.420105 3.932602 6.084471 7.480038 8.244234 8.476772 7.164971 5.878264 4.662048 3.457843 2.193212 1.089930 2.499041 4.336231 8.009207 9.437609 4.879218 2.490867 0.000000 3.665211 2.364846 1.318042 1.364652 2.427868 3.573512 4.422086 3.636203 2.473071 2.870733 2.442875 3.685782 4.158362 4.537679 2.573865 2.767336 5.520367 3.960702 4.604850 5.248268 0.000000 C13H7N(3+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-3.5909,.7055,0;-2.353,1.3965,0;-1.0957,.6651,0;1.2163,.7385,.0001;2.4383,1.4607,0;3.4986,.5975,0;3.9195,-.6901,0;2.6246,-1.149,0;1.3161,-.7213,0;.1152,-1.4891,0;-1.1105,-.79,0;-2.3568,-1.4442,0;-3.5979,-.6848,0;-4.5245,1.2659,0;-2.3118,2.487,0;2.5189,2.5512,-.0001;4.8977,-1.1897,-.0001;.1502,-2.5785,0;-2.4154,-2.5335,0;-4.5399,-1.2331,0;.0118,1.3798,0; 2.2882325 0.4682234 0.3886889 1 -552.889162701 0.7977 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=916754498. 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= 3.52D+03 3.97D+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= 5.18D+02 2.83D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 1.28D+01 1.08D+00. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 2.19D-01 9.79D-02. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 1.55D-03 5.92D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 7.93D-06 2.92D-04. 57 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 2.82D-08 1.66D-05. 30 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 9.07D-11 8.87D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 3.67D-13 4.56D-08. 1 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 1.75D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 469 with 66 vectors. Isotropic polarizability for W= 0.000000 161.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.269 5.591 133.587 -0.001 -0.001 41.885 825.212 35.459 316.079 -0.002 -0.001 68.010 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 -0.00196 -0.00443 -0.00099 0.09484 -0.00056 0.19483 -0.02664 0.23522 -0.01432 0.01515 0.00393 -0.00751 0.00529 0.00053 0.00101 0.00543 0.03326 -0.00031 0.00111 -0.00055 -0.00802 -2.20284 -4.97817 -1.11213 106.62316 -0.62821 219.02090 -29.94786 264.43651 -16.09977 17.02954 4.41364 -8.44442 5.95043 2.38518 4.52123 24.28648 148.68577 -1.38923 4.93966 -2.45009 -2.58975 -0.78603 -1.77633 -0.39683 38.04579 -0.22416 78.15211 -10.68614 94.35752 -5.74480 6.07656 1.57490 -3.01318 2.12326 0.85109 1.61329 8.66602 53.05478 -0.49571 1.76259 -0.87425 -0.92409 -0.73479 -1.66054 -0.37097 35.56566 -0.20955 73.05751 -9.98953 88.20652 -5.37031 5.68044 1.47223 -2.81675 1.98485 0.79561 1.50812 8.10110 49.59624 -0.46340 1.64769 -0.81726 -0.86385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.014756 0.040907 0.001104 0.027750 0.008835 0.352135 0.060333 -0.351555 0.051126 0.001020 -0.002050 0.041323 -0.018375 -0.002373 0.005741 -0.002003 0.012467 0.003576 0.006343 0.000873 -0.010329 0.015168 0.034739 -0.001612 -0.014882 0.017721 -0.195942 0.011316 0.541408 0.030825 -0.019902 -0.004729 0.035409 -0.020954 0.002210 -0.005355 0.009363 -0.000986 0.001206 -0.005726 -0.001001 0.034698 -0.029923 -0.075646 0.000508 -0.012867 -0.026556 -0.156193 -0.071649 -0.189852 -0.081952 0.018882 0.006779 -0.076733 0.039329 0.000163 -0.000386 -0.007360 -0.011481 -0.004783 -0.000617 0.000127 -0.024369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.000720 -0.002364 -0.001223 -0.049301 -0.009314 0.281596 -0.034398 -0.186333 -0.014703 0.008018 0.000689 0.000342 0.000454 0.000723 -0.002366 -0.006745 -0.005084 0.004033 -0.000243 0.002126 -0.082201 0.000001 -0.000003 -0.000000 -0.000008 0.000002 -0.000026 -0.000002 -0.000011 0.000002 -0.000001 0.000001 -0.000000 0.000001 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.000002 0.000004 -0.000002 0.000007 -0.000001 -0.000002 0.000000 0.000016 0.000005 -0.000002 -0.000000 0.000003 0.000001 0.000000 -0.000000 -0.000001 0.000001 0.000000 -0.000000 -0.000000 -0.000026 PT6950.100S Fri Feb 7 12:52:30 2020 -14.87307 -10.80437 -10.80142 -10.76814 -10.76225 -10.75901 -10.75013 -10.74442 -10.74360 -10.73934 -10.73429 -10.72262 -10.71535 -10.69453 -1.47603 -1.42713 -1.35794 -1.32808 -1.29513 -1.26578 -1.23633 -1.18296 -1.14423 -1.10849 -1.08980 -1.06197 -1.03767 -1.01424 -1.00196 -0.97514 -0.95547 -0.94472 -0.93827 -0.93267 -0.92586 -0.91190 -0.89156 -0.85574 -0.84763 -0.83632 -0.81593 -0.79208 -0.76672 -0.76324 -0.75927 -0.67499 -0.59259 -0.59070 -0.52607 -0.50355 -0.47606 -0.44623 -0.36310 -0.34402 -0.32768 -0.32106 -0.30632 -0.29684 -0.28877 -0.27707 -0.27024 -0.25678 -0.23838 -0.23451 -0.20956 -0.20326 -0.19194 -0.17268 -0.14968 -0.14395 -0.11555 -0.08008 -0.06668 -0.03680 -0.02895 -0.01170 0.00565 0.00928 0.01775 0.03389 0.04268 0.05677 0.06236 0.06855 0.07866 0.08915 0.09253 0.10761 0.11557 0.12130 0.13158 0.13802 0.14200 0.14623 0.15134 0.16788 0.17360 0.19707 0.19973 0.22914 0.24670 0.24869 0.30020 0.31930 0.32821 0.32899 0.35956 0.36361 0.36544 0.37339 0.38914 0.39493 0.40590 0.41782 0.42212 0.43400 0.45225 0.45774 0.48929 0.51503 0.54919 0.55994 0.56877 0.59538 0.62433 0.64075 0.68350 0.70231 0.70455 0.71242 0.72840 0.74738 0.75293 0.77289 0.80164 0.82312 0.82738 0.84903 0.87316 0.89475 0.90201 0.90592 0.91492 0.93029 0.97674 0.97823 1.00421 1.07013 1.09102 1.12356 1.12828 1.17877 1.22821 1.23671 1.26385 1.28014 1.29236 1.29630 1.30088 1.33091 1.37974 1.38600 1.39059 1.39811 1.40671 1.40958 1.43438 1.43932 1.45595 1.49500 1.50462 1.53942 1.55437 1.56162 1.58776 1.61552 1.65575 1.68982 1.69895 1.71234 1.72394 1.74285 1.75619 1.80838 1.81407 1.82204 1.82757 1.86311 1.87578 1.88303 1.92531 1.94813 1.95825 1.96095 1.99265 1.99643 2.01515 2.04950 2.07393 2.07817 2.08249 2.08703 2.11121 2.12717 2.15914 2.16507 2.17112 2.19136 2.21046 2.23318 2.24583 2.25147 2.26307 2.33347 2.42236 2.44295 2.48466 2.54044 2.56181 2.61890 2.64239 2.69854 2.72787 2.77367 2.81067 2.86126 2.96108 2.97397 3.03369 3.09458 3.30941 3.53698 3.57327 3.61199 3.62835 3.64298 3.67112 3.73690 3.86935 3.90412 3.94340 3.99594 4.02477 4.17388 4.34957 -14.87214 -10.79544 -10.79040 -10.76650 -10.76432 -10.75833 -10.75013 -10.74523 -10.74461 -10.74023 -10.73461 -10.72245 -10.71478 -10.69487 -1.47298 -1.41598 -1.35795 -1.32634 -1.29167 -1.26277 -1.23457 -1.17852 -1.14055 -1.10724 -1.07763 -1.05615 -1.03043 -1.00881 -0.99478 -0.97173 -0.95169 -0.94327 -0.93487 -0.93164 -0.92518 -0.90987 -0.88733 -0.85551 -0.84762 -0.83486 -0.81524 -0.77145 -0.76246 -0.75882 -0.67629 -0.65766 -0.58884 -0.52792 -0.52485 -0.50013 -0.47250 -0.44376 -0.36125 -0.33979 -0.32649 -0.31504 -0.30555 -0.29449 -0.28507 -0.27700 -0.26723 -0.25521 -0.23772 -0.23286 -0.20912 -0.20180 -0.18938 -0.17252 -0.14923 -0.14058 -0.11164 -0.07618 -0.06044 -0.03241 -0.02595 -0.00606 0.00769 0.01759 0.02890 0.03469 0.04386 0.06220 0.06543 0.06952 0.08426 0.09325 0.09696 0.11124 0.11556 0.12271 0.13249 0.13891 0.14218 0.14771 0.15064 0.17671 0.18362 0.19891 0.20591 0.23007 0.24983 0.25546 0.30099 0.32093 0.32921 0.33029 0.36056 0.36659 0.36843 0.37496 0.39212 0.39601 0.40820 0.42212 0.42289 0.43574 0.45694 0.45821 0.49101 0.51873 0.54982 0.56314 0.57163 0.59638 0.62703 0.64426 0.68648 0.70545 0.70676 0.71474 0.72978 0.74795 0.75659 0.77700 0.80535 0.82422 0.82935 0.84819 0.87700 0.89754 0.90380 0.90508 0.92552 0.94202 0.98778 0.99326 1.00806 1.07141 1.09229 1.13097 1.14282 1.18052 1.23630 1.24573 1.26553 1.28317 1.29481 1.30228 1.31062 1.33454 1.38252 1.38594 1.39234 1.40047 1.41058 1.41683 1.43510 1.45069 1.45783 1.50365 1.50386 1.54295 1.55642 1.56325 1.58954 1.62172 1.66143 1.69090 1.70114 1.71390 1.74060 1.74081 1.76137 1.81055 1.81501 1.82796 1.83706 1.86482 1.88150 1.88507 1.92522 1.94843 1.95824 1.96359 1.99676 1.99752 2.02026 2.05004 2.07566 2.07941 2.08263 2.08797 2.11212 2.13070 2.16273 2.16942 2.17735 2.19579 2.21149 2.23516 2.24549 2.25528 2.26447 2.33439 2.42661 2.44596 2.48804 2.54347 2.56686 2.62349 2.64637 2.70076 2.72968 2.77370 2.81095 2.86169 2.96074 2.98252 3.04028 3.09632 3.30923 3.54126 3.57596 3.61604 3.62744 3.64911 3.67975 3.74267 3.86995 3.91157 3.94368 3.99891 4.02865 4.17765 4.35029 2-A. -0.0 0.0 1.0 0.7985 0.602 -0.0 -0.602 0.7985 -0.0 -0.0299 0.0142 0.0157 -4.015 1.907 2.108 -1.433 0.681 0.752 -1.339 0.636 0.703 1 C 13 0.0 -0.0 1.0 0.3212 0.947 0.0 0.947 -0.3212 -0.0 -0.0756 0.0339 0.0417 -10.151 4.554 5.597 -3.622 1.625 1.997 -3.386 1.519 1.867 2 C 13 0.3584 0.9336 9.0E-4 -7.0E-4 -7.0E-4 1.0 0.9336 -0.3584 4.0E-4 -0.0021 5.0E-4 0.0016 -0.279 0.068 0.211 -0.1 0.024 0.075 -0.093 0.023 0.07 3 C 13 0.5492 0.8357 -0.0 1.0E-4 -0.0 1.0 0.8357 -0.5492 -1.0E-4 -0.0473 -0.0129 0.0601 -6.344 -1.727 8.071 -2.264 -0.616 2.88 -2.116 -0.576 2.692 4 C 13 -1.0E-4 0.0 1.0 0.8457 0.5336 0.0 -0.5336 0.8457 -0.0 -0.0266 0.003 0.0236 -3.564 0.397 3.167 -1.272 0.142 1.13 -1.189 0.132 1.056 5 C 13 -0.389 0.9213 -1.0E-4 0.0 1.0E-4 1.0 0.9213 0.389 -0.0 -0.3148 -0.1562 0.471 -42.248 -20.96 63.207 -15.075 -7.479 22.554 -14.092 -6.991 21.084 6 C 13 0.0 -0.0 1.0 0.4581 0.8889 -0.0 0.8889 -0.4581 -0.0 -0.0716 -0.0064 0.0781 -9.615 -0.86 10.475 -3.431 -0.307 3.738 -3.207 -0.287 3.494 7 C 13 0.9805 0.1964 0.0 -0.0 -0.0 1.0 -0.1964 0.9805 0.0 -0.3889 -0.1899 0.5787 -52.184 -25.476 77.66 -18.62 -9.091 27.711 -17.407 -8.498 25.905 8 C 13 -0.0 -0.0 1.0 0.4647 0.8855 0.0 0.8855 -0.4647 -0.0 -0.082 0.0231 0.0588 -10.997 3.101 7.896 -3.924 1.107 2.818 -3.668 1.034 2.634 9 C 13 -0.3212 0.947 0.0 0.947 0.3212 1.0E-4 -1.0E-4 -1.0E-4 1.0 -0.0226 0.0037 0.0189 -3.036 0.502 2.534 -1.083 0.179 0.904 -1.013 0.167 0.845 10 C 13 -0.2354 0.9719 0.0 0.9719 0.2354 -1.0E-4 1.0E-4 -0.0 1.0 -0.0049 -0.0019 0.0068 -0.657 -0.253 0.91 -0.234 -0.09 0.325 -0.219 -0.084 0.303 11 C 13 0.0 -0.0 1.0 -0.0576 0.9983 0.0 0.9983 0.0576 -0.0 -0.0767 0.0354 0.0413 -10.297 4.749 5.548 -3.674 1.695 1.98 -3.435 1.584 1.851 12 C 13 -0.1684 0.9857 -0.0 0.9857 0.1684 -0.0 0.0 0.0 1.0 -0.021 -0.0183 0.0393 -2.822 -2.455 5.278 -1.007 -0.876 1.883 -0.941 -0.819 1.76 13 C 13 0.9884 -0.1522 1.0E-4 -1.0E-4 0.0 1.0 0.1522 0.9884 -0.0 -0.0025 2.0E-4 0.0023 -1.326 0.087 1.238 -0.473 0.031 0.442 -0.442 0.029 0.413 14 H 1 0.2002 0.9798 0.0 -0.0 -0.0 1.0 0.9798 -0.2002 -0.0 -0.0058 -4.0E-4 0.0062 -3.115 -0.206 3.321 -1.112 -0.073 1.185 -1.039 -0.069 1.108 15 H 1 1.0E-4 1.0E-4 1.0 0.9067 0.4217 -1.0E-4 -0.4217 0.9067 -1.0E-4 -0.0074 -0.0051 0.0125 -3.927 -2.743 6.67 -1.401 -0.979 2.38 -1.31 -0.915 2.225 16 H 1 1.0E-4 -0.0 1.0 0.318 0.9481 0.0 0.9481 -0.318 -1.0E-4 -0.0115 -0.0027 0.0142 -6.126 -1.436 7.561 -2.186 -0.512 2.698 -2.043 -0.479 2.522 17 H 1 0.0 -0.0 1.0 -0.5992 0.8006 0.0 0.8006 0.5992 -0.0 -0.0048 -0.0018 0.0066 -2.552 -0.967 3.519 -0.911 -0.345 1.256 -0.851 -0.323 1.174 18 H 1 0.0201 0.9998 0.0 0.0 -0.0 1.0 0.9998 -0.0201 -0.0 -0.0057 -6.0E-4 0.0063 -3.058 -0.329 3.387 -1.091 -0.117 1.208 -1.02 -0.11 1.13 19 H 1 -0.5462 0.8377 -0.0 0.0 0.0 1.0 0.8377 0.5462 -0.0 -0.0024 1.0E-4 0.0023 -1.274 0.068 1.206 -0.454 0.024 0.43 -0.425 0.023 0.402 20 H 1 -3.9194 -3.2963 -0.0011 -0.0005 0.0008 3.1459 87.7337 116.4992 203.6628 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 87.7318 116.4991 203.6628 239.0926 248.5824 336.5913 358.0659 393.5691 398.5069 412.6057 433.4381 474.3355 479.7189 533.6312 584.5464 594.7405 636.1289 699.8612 711.5223 743.3429 756.1449 779.4293 816.5155 855.1743 900.1180 912.9960 967.5186 984.7981 1010.2769 1034.2791 1046.9128 1057.7643 1068.7178 1096.9250 1188.2332 1211.6444 1224.6649 1241.0013 1266.3313 1285.1880 1357.6139 1398.0403 1409.3057 1434.7988 1441.7617 1504.5421 1520.6254 1552.9953 1567.8247 1692.8676 3097.3020 3150.5064 3180.9920 3186.3933 3189.5167 3193.2905 3204.0098 5.4989 4.2599 5.2284 5.1660 3.9375 2.4365 2.7880 7.4319 6.1871 2.9441 7.2600 4.3791 3.7482 7.5700 7.7335 6.6230 4.3218 1.8417 8.5267 1.8387 6.5162 1.6605 3.9411 1.6103 6.2853 1.6320 3.6205 1.5147 2.3976 1.5047 1.4802 1.8408 1.4547 2.5736 3.8596 1.2064 1.8490 2.9998 2.4916 4.9567 3.1008 2.5749 2.3278 2.3662 3.0687 5.9593 4.9709 5.0666 3.8868 9.1511 1.1050 1.0957 1.0959 1.0958 1.0970 1.0949 1.0991 0.0249 0.0341 0.1278 0.1740 0.1434 0.1626 0.2106 0.6783 0.5789 0.2953 0.8036 0.5805 0.5082 1.2701 1.5569 1.3802 1.0304 0.5315 2.5434 0.5986 2.1951 0.5943 1.5481 0.6938 3.0004 0.8015 1.9968 0.8655 1.4418 0.9484 0.9559 1.2135 0.9790 1.8245 3.2107 1.0435 1.6339 2.7220 2.3541 4.8236 3.3672 2.9651 2.7239 2.8701 3.7583 7.9480 6.7722 7.1996 5.6290 15.4515 6.2454 6.4080 6.5336 6.5550 6.5749 6.5782 6.6476 10.1991 0.0002 2.5432 4.1341 1.4027 0.2174 3.8036 4.2113 0.0659 24.0104 30.7177 3.8211 3.4219 18.9550 4.7699 36.7372 2.2834 7.2954 2.7945 40.7973 14.5442 21.5923 86.3812 47.4006 9.4090 1.6756 29.4675 5.1162 52.3252 0.3319 1.0570 8.8427 24.7088 37.3284 14.2243 34.2990 45.7729 108.9546 156.9416 56.6305 5.1161 74.7746 98.5982 85.3920 117.4365 8.2936 162.9462 153.0531 1.6606 80.7347 518.2162 220.3135 20.2903 41.7155 45.6896 75.0869 140.3754 -0.00 -0.00 0.24 -0.00 -0.00 -0.02 -0.00 0.00 -0.16 -0.00 0.00 -0.13 0.00 0.00 0.04 0.00 -0.00 0.20 -0.00 -0.00 0.25 -0.00 0.00 0.02 -0.00 0.00 -0.15 -0.00 0.00 -0.21 -0.00 0.00 -0.17 0.00 -0.00 -0.00 0.00 -0.00 0.25 -0.00 -0.00 0.41 -0.00 0.00 -0.09 0.00 0.00 0.07 0.00 -0.00 0.41 0.00 0.00 -0.25 0.00 -0.00 -0.03 0.00 -0.00 0.44 -0.00 0.00 -0.19 0.00 -0.00 -0.15 0.00 -0.00 -0.22 0.00 -0.00 -0.06 -0.00 -0.00 0.08 0.00 0.00 0.26 0.00 0.00 0.13 0.00 -0.00 -0.15 -0.00 0.00 -0.19 -0.00 0.00 -0.09 -0.00 -0.00 -0.02 -0.00 -0.00 0.05 -0.00 0.00 0.20 0.00 0.00 0.15 0.00 -0.00 -0.28 0.00 0.00 -0.37 0.00 0.00 0.44 -0.00 0.00 -0.31 -0.00 -0.00 -0.02 -0.00 -0.00 0.33 0.00 0.00 0.31 -0.00 -0.00 0.01 0.00 0.00 0.17 0.00 0.00 -0.18 0.00 -0.00 -0.17 -0.00 -0.00 0.21 -0.00 -0.00 0.07 -0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 -0.00 0.16 0.00 -0.00 0.28 0.00 -0.00 0.05 0.00 -0.00 -0.19 -0.00 0.00 -0.19 0.00 0.00 0.12 0.00 0.00 0.38 0.00 0.00 -0.36 -0.00 -0.00 -0.00 -0.00 0.00 -0.38 0.00 -0.00 0.04 -0.00 0.00 -0.31 0.00 0.00 0.31 0.00 -0.00 0.01 0.05 0.18 -0.00 0.13 0.01 0.00 0.01 -0.15 0.00 -0.01 -0.14 -0.00 -0.13 0.04 -0.00 -0.02 0.20 -0.00 0.04 0.23 0.00 0.10 0.01 -0.00 0.04 -0.14 -0.00 -0.00 -0.15 -0.00 -0.03 -0.14 -0.00 -0.13 0.02 0.00 -0.06 0.18 0.00 0.11 0.28 -0.00 0.31 0.00 0.00 -0.34 0.05 -0.00 0.10 0.34 0.00 0.00 -0.15 -0.00 -0.30 0.02 0.00 -0.11 0.27 0.00 0.01 -0.18 0.00 0.00 -0.00 -0.19 -0.00 -0.00 -0.05 0.00 0.00 0.09 -0.00 0.00 0.10 -0.00 -0.00 -0.13 -0.00 -0.00 -0.15 -0.00 -0.00 0.11 -0.00 -0.00 0.07 -0.00 0.00 0.02 0.00 0.00 -0.22 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 -0.00 0.18 -0.00 -0.00 -0.38 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 0.00 -0.00 0.34 0.00 0.00 -0.46 0.00 0.00 0.02 0.00 -0.00 0.47 -0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 0.01 -0.00 0.00 -0.13 -0.00 -0.00 0.08 -0.00 -0.00 0.01 -0.00 -0.00 -0.08 -0.00 0.00 0.02 -0.00 0.00 0.02 -0.00 -0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 -0.00 0.21 0.00 -0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.07 -0.00 -0.00 0.01 0.00 -0.00 0.12 -0.00 -0.00 -0.17 0.00 -0.00 0.76 0.00 -0.00 -0.48 -0.00 -0.00 0.05 -0.00 -0.00 -0.16 -0.00 -0.00 0.20 -0.00 -0.00 -0.08 0.00 -0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 -0.00 0.16 0.00 -0.00 0.05 -0.00 0.00 -0.02 -0.00 0.00 -0.15 -0.00 0.00 0.07 -0.00 0.00 0.05 -0.00 0.00 -0.29 -0.00 -0.00 0.72 0.00 0.00 0.07 -0.00 0.00 -0.40 -0.00 0.00 0.10 -0.00 0.00 0.16 -0.00 0.00 0.19 0.00 -0.00 -0.09 -0.25 -0.00 0.00 -0.16 -0.08 -0.00 -0.08 -0.05 0.00 0.12 0.04 0.00 0.23 -0.03 0.00 0.31 0.01 -0.00 0.24 -0.05 0.00 0.18 0.16 0.00 0.10 0.04 0.00 -0.00 0.07 -0.00 -0.13 -0.04 -0.00 -0.24 0.03 0.00 -0.30 0.00 -0.00 -0.20 0.08 0.00 -0.17 -0.08 -0.00 0.32 -0.04 -0.00 0.20 -0.14 0.00 0.05 0.07 -0.00 -0.28 0.03 0.00 -0.29 -0.02 -0.00 0.00 -0.09 0.00 0.16 -0.03 0.00 0.24 -0.13 0.00 0.11 -0.16 -0.00 0.07 0.18 0.00 0.16 0.14 -0.00 0.10 0.06 -0.00 -0.21 -0.06 -0.00 -0.24 0.11 0.00 -0.13 0.18 0.00 -0.06 -0.01 -0.00 -0.06 -0.15 -0.00 -0.15 -0.12 0.00 -0.06 -0.02 -0.00 0.25 0.11 -0.00 0.32 -0.14 0.00 0.22 0.14 -0.00 -0.31 -0.24 0.00 0.16 -0.00 -0.00 -0.20 -0.12 0.00 -0.14 0.12 -0.00 0.04 0.01 0.00 -0.00 0.00 -0.04 -0.00 -0.00 0.04 0.00 -0.00 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.10 0.00 -0.00 0.11 0.00 0.00 -0.18 -0.00 0.00 -0.06 0.00 -0.00 0.22 0.00 -0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 0.04 -0.00 0.00 0.02 0.00 -0.00 0.34 0.00 0.00 0.15 0.00 -0.00 0.41 0.00 0.00 0.68 -0.00 -0.00 0.04 0.00 0.00 0.22 -0.00 0.00 0.12 -0.01 0.17 0.00 -0.00 -0.01 0.00 -0.06 -0.16 0.00 -0.13 0.14 -0.00 -0.09 -0.06 0.00 -0.19 -0.27 -0.00 0.15 -0.15 -0.00 0.07 0.28 0.00 0.01 0.17 0.00 0.23 -0.07 -0.00 0.08 -0.20 0.00 0.05 -0.04 -0.00 0.08 0.16 -0.00 -0.01 0.16 0.00 0.23 -0.02 -0.00 0.24 -0.09 0.00 0.16 -0.17 -0.00 0.42 -0.06 -0.00 -0.16 -0.03 -0.00 0.08 0.17 -0.00 -0.23 0.04 -0.00 -0.00 0.00 0.06 -0.00 0.00 -0.11 -0.00 -0.00 0.03 0.00 -0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 0.18 -0.00 -0.00 -0.07 -0.00 -0.00 0.20 0.00 0.00 -0.21 0.00 -0.00 0.07 0.00 -0.00 -0.12 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.16 0.00 0.00 -0.34 0.00 0.00 -0.03 -0.00 0.00 -0.61 0.00 0.00 0.38 0.00 -0.00 0.20 0.00 -0.00 -0.01 -0.00 -0.00 0.28 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.05 -0.00 0.00 0.13 -0.00 -0.00 -0.22 0.00 0.00 0.32 0.00 -0.00 -0.07 0.00 0.00 -0.21 -0.00 0.00 0.14 0.00 0.00 0.02 0.00 -0.00 -0.06 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.11 -0.00 -0.00 -0.85 0.00 0.00 0.06 0.00 0.00 -0.06 -0.00 -0.00 0.10 -0.00 0.00 0.02 -0.00 0.00 0.02 0.17 -0.05 -0.00 0.06 0.13 0.00 -0.02 0.11 0.00 -0.09 -0.14 -0.00 -0.09 -0.22 0.00 0.21 0.05 0.00 0.10 -0.04 -0.00 -0.01 0.51 0.00 -0.17 -0.11 -0.00 -0.21 -0.10 -0.00 -0.08 0.06 -0.00 0.02 -0.08 -0.00 0.12 -0.07 0.00 0.12 -0.14 -0.00 -0.04 0.14 -0.00 -0.24 -0.22 -0.00 -0.01 -0.28 -0.00 -0.36 -0.11 0.00 0.11 -0.09 -0.00 0.07 0.03 -0.00 0.02 0.02 0.00 0.12 0.08 -0.00 -0.08 0.33 0.00 -0.25 -0.02 0.00 0.05 0.02 0.00 0.08 0.06 0.00 0.09 0.04 -0.00 -0.02 -0.02 -0.00 0.00 -0.13 0.00 0.07 0.09 -0.00 -0.01 0.23 0.00 -0.18 -0.06 -0.00 0.01 -0.33 -0.00 0.24 0.02 0.00 -0.04 -0.20 -0.00 -0.04 0.33 0.00 0.12 0.06 -0.00 -0.03 -0.03 0.00 0.06 0.24 0.00 -0.07 -0.33 0.00 0.13 0.21 0.00 -0.12 -0.28 -0.00 -0.23 0.11 -0.00 -0.18 -0.01 -0.00 -0.05 -0.06 -0.00 -0.00 -0.01 0.00 0.07 -0.02 0.00 0.29 0.21 -0.00 -0.23 -0.08 -0.00 -0.14 0.03 0.00 -0.07 -0.03 -0.00 0.12 -0.18 -0.00 0.18 -0.06 0.00 0.20 0.12 -0.00 0.14 0.12 -0.00 -0.30 -0.00 0.00 -0.04 -0.02 0.00 -0.12 -0.00 -0.00 -0.36 -0.29 0.00 0.15 -0.18 0.00 0.07 0.13 -0.00 0.28 -0.10 0.00 -0.06 -0.08 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.19 0.00 -0.00 -0.28 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.12 -0.00 0.00 -0.18 -0.00 -0.00 0.32 -0.00 -0.00 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.13 -0.00 0.00 -0.38 0.00 0.00 0.47 -0.00 0.00 -0.45 -0.00 -0.00 -0.21 0.00 0.00 0.25 0.00 -0.00 -0.06 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.00 0.00 0.15 -0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 -0.00 0.05 0.00 0.00 -0.02 0.00 -0.00 0.03 0.00 -0.00 -0.14 -0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.26 0.00 0.00 -0.33 -0.00 -0.00 -0.09 0.00 -0.00 0.81 0.00 -0.00 0.21 -0.00 -0.00 0.00 -0.00 0.00 -0.19 -0.00 0.00 -0.05 0.04 0.03 -0.00 -0.05 0.15 -0.00 -0.01 0.13 -0.00 -0.09 0.13 -0.00 0.07 -0.04 -0.00 0.19 0.08 -0.00 0.08 0.07 0.00 0.05 -0.26 -0.00 -0.00 -0.09 0.00 0.01 -0.31 -0.00 -0.03 -0.20 0.00 -0.10 -0.23 -0.00 -0.00 0.00 -0.00 -0.01 -0.06 0.00 -0.13 0.16 0.00 0.12 -0.04 0.00 0.10 0.13 -0.00 0.07 -0.32 -0.00 -0.25 -0.24 0.00 -0.10 0.17 0.00 -0.12 0.47 0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.04 0.00 -0.00 -0.07 -0.00 -0.00 -0.15 -0.00 0.00 0.01 -0.00 -0.00 0.04 -0.00 -0.00 -0.12 0.00 0.00 0.02 -0.00 -0.00 0.09 -0.00 0.00 -0.02 -0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.42 0.00 -0.00 0.27 0.00 0.00 0.22 0.00 -0.00 0.63 -0.00 0.00 -0.25 0.00 0.00 0.19 0.00 0.00 0.36 -0.00 -0.00 0.08 0.12 -0.02 -0.00 0.14 -0.19 0.00 -0.06 -0.10 -0.00 -0.21 -0.03 -0.00 -0.13 -0.27 0.00 0.25 0.14 -0.00 0.01 -0.02 0.00 0.03 -0.17 -0.00 0.06 0.11 0.00 0.05 0.28 0.00 0.01 0.08 0.00 -0.00 0.08 -0.00 -0.03 0.01 -0.00 0.23 0.16 0.00 0.29 -0.20 0.00 -0.35 -0.26 0.00 -0.03 -0.09 -0.00 0.05 0.29 -0.00 0.06 0.08 0.00 -0.05 0.03 0.00 -0.20 0.09 0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.05 0.00 0.00 0.16 0.00 -0.00 0.06 -0.00 -0.00 0.03 -0.00 -0.00 -0.02 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.00 -0.00 0.03 -0.00 -0.00 -0.07 -0.00 -0.00 -0.03 -0.00 0.00 -0.08 -0.00 0.00 0.55 -0.00 -0.00 0.17 -0.00 -0.00 -0.23 -0.00 0.00 -0.13 0.00 -0.00 0.01 0.00 -0.00 0.48 0.00 0.00 0.55 0.00 0.00 -0.08 -0.02 0.01 -0.00 -0.04 0.13 0.00 0.10 0.11 0.00 0.04 -0.13 -0.00 -0.13 -0.11 -0.00 -0.02 0.04 0.00 -0.13 -0.05 -0.00 -0.03 0.06 0.00 0.06 0.10 0.00 0.23 0.07 0.00 0.04 -0.08 -0.00 -0.06 -0.13 -0.00 -0.16 -0.04 0.00 -0.02 0.02 -0.00 -0.21 0.15 -0.00 -0.49 -0.10 0.00 -0.18 -0.13 0.00 0.54 0.08 -0.00 -0.10 -0.14 0.00 -0.23 0.06 0.00 0.15 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.04 0.00 0.00 0.11 -0.00 -0.00 -0.18 0.00 0.00 0.05 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.07 0.00 -0.00 0.08 0.00 0.00 0.96 0.00 0.00 0.07 -0.00 0.00 0.12 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.00 0.00 -0.05 0.26 -0.16 -0.00 0.05 0.24 -0.00 -0.14 0.02 0.00 -0.08 0.08 0.00 0.00 0.12 -0.00 0.03 0.02 0.00 -0.03 -0.09 0.00 0.02 -0.01 -0.00 0.06 -0.04 -0.00 0.14 -0.18 -0.00 0.10 0.04 -0.00 -0.04 0.27 -0.00 -0.23 -0.15 -0.00 0.31 -0.12 0.00 -0.16 0.27 0.00 0.15 0.12 0.00 -0.07 -0.18 -0.00 0.15 -0.19 0.00 0.16 0.27 0.00 -0.28 -0.08 0.00 -0.15 -0.14 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.12 -0.00 -0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.06 -0.00 -0.00 0.11 -0.00 0.00 0.03 -0.00 0.00 -0.14 -0.00 -0.00 0.03 0.00 -0.00 -0.27 0.00 0.00 -0.48 0.00 0.00 0.12 0.00 0.00 0.00 -0.00 -0.00 -0.54 0.00 -0.00 0.56 0.00 -0.00 0.13 -0.00 -0.00 -0.01 0.01 0.06 -0.00 -0.00 -0.09 0.00 -0.01 0.02 -0.00 0.02 -0.01 0.00 -0.09 0.26 -0.00 0.01 0.05 0.00 -0.02 -0.25 0.00 0.12 0.03 0.00 0.09 -0.16 -0.00 -0.01 0.04 0.00 -0.03 0.05 -0.00 0.05 -0.11 0.00 -0.04 0.03 -0.00 0.10 0.20 0.00 0.03 -0.10 -0.00 -0.50 0.30 -0.00 -0.11 -0.47 0.00 -0.24 0.04 -0.00 0.14 -0.13 -0.00 -0.10 0.13 0.00 -0.05 0.07 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.09 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.05 0.00 0.00 -0.16 0.00 0.00 0.07 0.00 -0.00 -0.06 -0.00 -0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.44 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.78 0.00 -0.00 0.28 -0.00 -0.00 0.27 -0.00 -0.00 0.00 0.05 -0.12 0.00 -0.05 -0.03 -0.00 0.02 -0.00 0.00 0.03 -0.02 -0.00 -0.06 0.05 -0.00 0.01 -0.00 0.00 0.04 -0.05 0.00 0.01 -0.02 -0.00 0.02 0.04 0.00 0.00 0.01 -0.00 -0.05 -0.07 0.00 -0.16 0.15 -0.00 0.19 0.05 0.00 -0.09 -0.37 0.00 -0.30 -0.02 -0.00 -0.38 0.08 -0.00 -0.05 -0.24 0.00 0.14 0.01 0.00 -0.57 0.18 0.00 0.23 0.03 -0.00 0.03 0.03 0.00 -0.00 0.00 0.09 0.00 0.00 -0.12 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 0.01 -0.00 0.00 -0.04 0.00 0.00 0.04 0.00 -0.00 -0.12 -0.00 -0.00 0.06 -0.00 0.00 -0.49 0.00 0.00 0.57 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.16 0.00 -0.00 0.55 0.00 -0.00 -0.24 -0.00 0.00 -0.00 -0.00 0.00 0.13 0.00 0.00 -0.02 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 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.06 0.00 -0.00 -0.15 -0.00 -0.00 -0.63 0.00 0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 -0.00 0.00 -0.22 0.00 -0.00 0.70 0.00 0.00 0.00 0.13 -0.02 0.00 -0.09 -0.12 -0.00 -0.03 0.05 0.00 0.02 -0.03 0.00 0.05 -0.03 0.00 -0.01 0.02 -0.00 -0.10 -0.05 -0.00 0.01 0.05 0.00 0.00 -0.03 0.00 0.04 -0.00 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.01 0.09 -0.00 0.22 0.10 -0.00 -0.52 -0.12 0.00 0.22 -0.04 -0.00 0.22 0.59 -0.00 0.06 -0.00 0.00 -0.06 -0.01 0.00 -0.13 0.33 0.00 -0.02 -0.01 -0.00 -0.06 -0.00 -0.00 0.04 0.07 0.00 0.03 -0.04 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 0.03 0.02 -0.00 -0.03 -0.14 0.00 0.02 0.01 0.00 -0.02 0.03 -0.00 -0.02 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.13 -0.11 0.00 0.26 0.07 -0.00 -0.25 0.04 0.00 0.44 0.75 -0.00 -0.00 0.01 0.00 0.00 0.03 -0.00 0.08 -0.17 -0.00 -0.00 0.02 -0.00 -0.05 -0.04 -0.00 0.06 0.04 0.00 -0.02 -0.04 -0.00 -0.03 -0.07 0.00 0.05 -0.03 0.00 -0.06 0.04 -0.00 -0.17 0.00 -0.00 0.06 0.09 0.00 0.14 -0.16 -0.00 0.05 0.09 0.00 0.02 0.00 -0.00 -0.09 0.01 0.00 0.05 -0.02 -0.00 -0.18 -0.24 0.00 0.35 0.04 -0.00 0.67 -0.07 -0.00 -0.20 -0.03 0.00 -0.15 0.09 -0.00 -0.32 0.02 -0.00 0.09 -0.08 0.00 -0.03 0.09 -0.00 0.06 0.02 -0.00 -0.03 0.02 -0.00 -0.09 -0.06 -0.00 0.25 -0.20 0.00 0.19 -0.01 -0.00 -0.06 -0.07 0.00 -0.05 0.10 -0.00 0.01 0.05 0.00 -0.03 -0.01 0.00 -0.01 0.03 -0.00 -0.07 -0.07 0.00 0.05 0.08 -0.00 -0.02 -0.04 0.00 0.17 0.19 0.00 0.13 0.01 0.00 -0.65 0.04 0.00 -0.12 -0.02 0.00 0.28 0.05 0.00 0.26 0.09 0.00 0.09 -0.25 0.00 -0.17 0.14 -0.00 0.00 -0.06 0.00 -0.01 0.01 -0.00 0.01 -0.05 -0.00 0.03 0.02 0.00 0.03 -0.02 -0.00 -0.01 -0.02 0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.04 0.02 0.00 0.02 -0.01 -0.00 -0.03 0.06 -0.00 -0.28 -0.54 -0.00 0.18 0.01 0.00 -0.24 -0.01 0.00 -0.02 -0.01 0.00 -0.16 0.00 -0.00 0.19 -0.02 -0.00 -0.33 0.59 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.07 -0.03 0.00 -0.05 -0.13 0.00 -0.02 0.06 -0.00 -0.01 0.08 -0.00 0.03 -0.05 0.00 0.07 -0.03 0.00 -0.11 0.04 0.00 -0.02 0.00 -0.00 -0.11 -0.02 0.00 0.02 0.04 -0.00 0.00 0.02 -0.00 -0.12 -0.21 -0.00 0.01 0.01 -0.00 0.53 0.03 -0.00 0.00 -0.13 0.00 0.57 0.02 0.00 0.46 0.02 -0.00 -0.05 0.11 -0.00 0.00 0.03 -0.00 -0.03 -0.03 -0.00 0.05 -0.10 -0.00 -0.20 0.19 -0.00 -0.08 -0.16 0.00 0.09 0.08 -0.00 -0.00 -0.02 0.00 0.04 -0.01 0.00 -0.04 -0.01 0.00 -0.02 0.09 0.00 0.04 -0.09 -0.00 0.06 0.12 0.00 -0.05 -0.05 0.00 0.03 -0.00 -0.00 -0.02 -0.01 -0.00 0.72 -0.14 0.00 -0.07 0.10 0.00 0.08 0.03 -0.00 0.34 -0.09 -0.00 -0.32 -0.05 0.00 -0.07 0.18 0.00 0.03 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.00 -0.04 0.04 -0.00 0.05 0.19 -0.00 -0.06 -0.05 0.00 0.04 -0.05 0.00 -0.01 0.04 -0.00 -0.06 0.02 -0.00 0.03 -0.19 -0.00 0.07 -0.01 0.00 -0.15 0.06 0.00 -0.04 0.02 0.00 0.04 -0.01 0.00 -0.05 -0.08 -0.00 0.34 -0.07 0.00 -0.15 -0.05 0.00 0.01 0.09 -0.00 0.76 0.01 0.00 0.35 0.01 -0.00 0.05 -0.00 -0.00 0.03 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.00 -0.01 0.07 0.00 0.07 0.07 -0.00 -0.01 -0.14 0.00 -0.09 0.08 -0.00 -0.16 -0.05 -0.00 0.19 0.00 0.00 0.24 0.27 0.00 -0.08 -0.24 -0.00 -0.20 0.05 0.00 -0.03 0.02 0.00 0.06 0.00 -0.00 -0.03 -0.01 -0.00 0.22 -0.07 0.00 -0.07 -0.16 0.00 -0.23 -0.13 0.00 -0.33 -0.29 -0.00 0.53 -0.00 -0.00 0.08 -0.04 -0.00 -0.00 -0.04 0.00 0.03 -0.03 0.00 -0.07 -0.02 -0.00 -0.03 0.09 0.00 0.27 -0.02 -0.00 -0.25 -0.00 0.00 0.06 0.02 0.00 0.03 -0.02 0.00 -0.06 -0.02 -0.00 -0.00 0.03 0.00 -0.05 0.01 0.00 0.03 -0.10 -0.00 0.08 0.04 -0.00 -0.04 -0.02 0.00 0.06 0.00 -0.00 0.55 -0.05 0.00 0.59 -0.07 -0.00 0.07 0.05 0.00 -0.15 0.01 -0.00 -0.29 0.06 0.00 -0.14 0.14 -0.00 -0.06 0.01 -0.00 -0.04 0.02 -0.00 0.13 -0.03 0.00 -0.11 0.06 -0.00 -0.02 -0.08 -0.00 -0.06 0.07 -0.00 0.07 -0.08 0.00 0.02 0.02 0.00 -0.15 0.02 -0.00 0.16 0.02 0.00 -0.02 0.02 0.00 0.03 -0.14 -0.00 -0.06 0.03 0.00 0.01 0.05 -0.00 -0.17 -0.18 0.00 -0.44 -0.02 -0.00 0.13 0.07 -0.00 0.08 0.14 -0.00 -0.15 0.02 -0.00 0.72 -0.01 -0.00 0.07 -0.05 0.00 0.02 0.03 0.00 -0.00 0.02 -0.00 -0.15 0.03 -0.00 -0.01 -0.13 -0.00 -0.01 -0.05 -0.00 -0.03 0.03 -0.00 0.02 -0.02 0.00 0.02 0.00 0.00 -0.05 0.00 -0.00 -0.00 0.02 0.00 0.09 -0.01 0.00 0.01 0.05 0.00 -0.15 0.03 0.00 0.12 -0.12 0.00 0.30 0.51 0.00 0.24 0.02 0.00 0.10 0.03 -0.00 0.04 0.04 0.00 -0.32 -0.02 -0.00 0.43 0.01 -0.00 -0.16 0.38 -0.00 0.07 0.05 0.00 -0.11 -0.14 0.00 0.04 0.05 0.00 -0.05 0.03 -0.00 -0.07 0.05 0.00 0.04 -0.02 -0.00 -0.03 0.02 -0.00 -0.02 -0.02 0.00 0.05 0.01 0.00 0.06 -0.02 -0.00 -0.15 0.05 0.00 0.02 -0.16 -0.00 0.10 0.06 -0.00 0.04 -0.01 -0.00 0.30 0.56 -0.00 0.04 0.06 -0.00 -0.11 -0.02 0.00 -0.03 -0.03 -0.00 0.33 0.07 -0.00 -0.05 0.08 -0.00 -0.25 0.52 -0.00 0.05 -0.00 0.00 -0.12 0.03 -0.00 0.13 0.03 0.00 0.11 -0.04 0.00 0.11 -0.04 -0.00 -0.06 0.01 0.00 0.03 -0.03 0.00 -0.01 0.01 -0.00 -0.03 0.00 -0.00 0.06 0.02 0.00 -0.08 -0.06 -0.00 0.08 0.20 0.00 -0.07 -0.05 0.00 0.08 -0.10 0.00 -0.06 0.17 0.00 -0.54 0.06 -0.00 0.09 -0.00 -0.00 -0.00 0.04 0.00 0.49 -0.05 -0.00 -0.21 -0.05 -0.00 -0.21 0.39 -0.00 -0.18 -0.02 -0.00 -0.06 -0.04 0.00 -0.01 -0.02 0.00 0.36 0.28 0.00 -0.13 -0.07 0.00 0.08 0.08 -0.00 0.09 -0.12 0.00 -0.03 0.08 -0.00 -0.05 0.01 0.00 0.01 -0.03 -0.00 0.16 0.03 -0.00 -0.20 -0.12 -0.00 0.02 0.06 -0.00 0.05 -0.06 0.00 0.04 0.14 -0.00 0.37 -0.03 -0.00 -0.11 0.11 -0.00 -0.03 0.11 0.00 -0.53 0.01 0.00 -0.01 0.07 0.00 -0.13 0.25 -0.00 -0.22 -0.13 -0.00 -0.17 -0.13 0.00 0.27 0.01 0.00 -0.15 0.05 -0.00 0.16 0.04 -0.00 -0.01 -0.06 0.00 -0.08 0.11 -0.00 0.05 -0.04 0.00 0.05 -0.03 -0.00 -0.25 -0.03 -0.00 0.28 -0.00 -0.00 -0.12 0.01 0.00 -0.01 0.01 0.00 0.06 0.04 -0.00 0.04 0.24 -0.00 -0.39 0.04 -0.00 0.06 -0.08 0.00 0.04 -0.12 -0.00 -0.58 -0.03 0.00 0.15 0.00 -0.00 -0.01 0.20 -0.00 -0.01 0.00 -0.00 0.03 0.02 0.00 -0.05 -0.04 -0.00 0.06 0.20 0.00 0.07 0.08 -0.00 0.05 -0.07 0.00 -0.09 0.09 -0.00 -0.01 -0.05 0.00 0.14 -0.02 0.00 -0.15 -0.05 -0.00 -0.10 0.08 0.00 0.32 -0.11 -0.00 -0.29 -0.03 0.00 0.06 0.01 -0.00 0.02 0.01 0.00 0.20 -0.06 -0.00 -0.07 -0.07 0.00 -0.04 -0.10 -0.00 0.11 0.12 -0.00 0.69 -0.09 -0.00 0.17 -0.15 -0.00 -0.11 -0.09 -0.00 -0.05 -0.30 0.00 -0.04 0.09 -0.00 0.09 -0.06 0.00 0.02 -0.04 0.00 -0.03 0.02 -0.00 0.03 -0.03 0.00 0.02 0.01 0.00 -0.07 0.01 -0.00 0.06 0.02 0.00 -0.01 -0.03 -0.00 0.02 0.11 0.00 -0.05 -0.10 0.00 -0.05 0.31 -0.00 0.37 0.34 -0.00 0.26 0.11 0.00 0.04 0.02 -0.00 0.03 0.03 0.00 0.07 -0.04 -0.00 0.24 -0.14 -0.00 0.41 -0.40 0.00 -0.06 0.00 -0.00 -0.03 -0.04 0.00 0.05 0.01 0.00 -0.09 -0.03 -0.00 -0.02 0.01 0.00 -0.19 0.14 -0.00 0.30 -0.42 0.00 -0.32 0.20 -0.00 0.44 -0.01 0.00 -0.24 0.07 -0.00 -0.00 0.00 0.00 0.06 0.02 -0.00 -0.02 -0.02 0.00 -0.00 0.03 -0.00 0.01 0.02 -0.00 -0.07 0.01 0.00 0.03 0.14 -0.00 -0.42 0.23 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.00 0.03 -0.02 0.00 0.09 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 -0.00 -0.08 0.00 0.88 -0.45 -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 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.07 0.99 -0.00 0.07 -0.04 -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 -0.01 -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 -0.00 0.00 0.00 -0.00 -0.01 -0.09 -0.00 0.01 0.01 -0.00 0.02 -0.01 0.00 0.00 0.06 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.14 0.00 0.05 0.96 0.00 -0.18 -0.11 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 0.17 -0.11 0.00 0.03 0.97 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 -0.07 -0.00 -0.03 -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 0.00 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.98 -0.00 0.01 0.13 0.00 -0.07 -0.04 0.00 -0.00 0.00 0.00 0.03 -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 -0.00 -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 -0.07 -0.04 0.00 -0.31 0.18 -0.00 0.01 0.12 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.00 0.01 0.20 0.00 0.78 0.45 -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 -0.03 -0.02 0.00 0.78 -0.47 0.00 -0.01 -0.17 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.00 0.00 0.07 0.00 0.32 0.19 -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 788.70533 3854.44500 4643.15033 1.0 5.7E-4 -0.0 -5.7E-4 1.0 -0.0 0.0 0.0 1.0 asymmetric 1 0.10982 0.02247 0.01865 2.28823 0.46822 0.38869 397598.0 126.23 167.62 293.03 344.00 357.65 484.28 515.18 566.26 573.36 593.65 623.62 682.46 690.21 767.78 841.03 855.70 915.25 1006.94 1023.72 1069.50 1087.92 1121.42 1174.78 1230.41 1295.07 1313.60 1392.04 1416.90 1453.56 1488.10 1506.27 1521.89 1537.65 1578.23 1709.60 1743.29 1762.02 1785.52 1821.97 1849.10 1953.30 2011.47 2027.68 2064.36 2074.37 2164.70 2187.84 2234.41 2255.75 2435.66 4456.33 4532.88 4576.74 4584.51 4589.00 4594.43 4609.86 0.151437 0.161506 0.162450 0.115539 -552.737726 -552.727657 -552.726712 -552.773624 101.347 41.675 98.734 0.000 0.000 1.377 0.889 2.981 41.421 0.889 2.981 31.024 99.569 35.713 24.912 1 0.601 1.958 3.710 2 0.608 1.936 3.158 3 0.639 1.835 2.100 4 0.657 1.781 1.810 5 0.662 1.765 1.741 6 0.717 1.602 1.228 7 0.733 1.559 1.130 8 0.761 1.484 0.987 9 0.765 1.473 0.968 10 0.776 1.443 0.917 11 0.794 1.397 0.847 12 0.831 1.307 0.726 13 0.836 1.295 0.711 14 0.889 1.176 0.579 15 0.941 1.065 0.477 16 0.952 1.043 0.459 0.717790e-53 -53.144003 -122.368588 0.325204e+17 16.512156 38.020644 0.288171e-67 -67.540350 -155.517402 1 0.234447e+01 0.370045 0.852061 2 0.175556e+01 0.244415 0.562786 3 0.977663e+00 -0.009811 -0.022590 4 0.820442e+00 -0.085952 -0.197913 5 0.785664e+00 -0.104763 -0.241226 6 0.552847e+00 -0.257395 -0.592674 7 0.512548e+00 -0.290265 -0.668361 8 0.454993e+00 -0.341996 -0.787474 9 0.447748e+00 -0.348966 -0.803525 10 0.427954e+00 -0.368603 -0.848739 11 0.400911e+00 -0.396952 -0.914015 12 0.354299e+00 -0.450630 -1.037614 13 0.348718e+00 -0.457526 -1.053492 14 0.298684e+00 -0.524788 -1.208369 15 0.259496e+00 -0.585869 -1.349014 16 0.252424e+00 -0.597870 -1.376646 0.130560e+03 2.115809 4.871830 1 0.289720e+01 0.461978 1.063744 2 0.232537e+01 0.366492 0.843879 3 0.159810e+01 0.203604 0.468816 4 0.146079e+01 0.164589 0.378980 5 0.143127e+01 0.155722 0.358564 6 0.124541e+01 0.095313 0.219467 7 0.121603e+01 0.084946 0.195595 8 0.117603e+01 0.070419 0.162145 9 0.117118e+01 0.068622 0.158009 10 0.115814e+01 0.063760 0.146813 11 0.114088e+01 0.057241 0.131802 12 0.111280e+01 0.046418 0.106882 13 0.110959e+01 0.045164 0.103994 14 0.108242e+01 0.034396 0.079199 15 0.106333e+01 0.026667 0.061403 16 0.106011e+01 0.025349 0.058368 0.200000e+01 0.301030 0.693147 0.926033e+08 7.966627 18.343836 0.134490e+07 6.128690 14.111831 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3618 -2.4038 -0.0002 2.7627 73.3827 -32.3625 -72.7323 -0.8917 -0.0008 -0.0003 83.9534 -21.7918 -62.1616 -0.8917 -0.0008 -0.0003 44.5525 -6.1245 -0.0001 -9.3559 -19.7830 -0.0033 -2.5475 0.7725 -0.0014 -0.0003 -328.4723 -406.0995 -69.1866 -126.7670 -0.0167 35.2447 -0.0028 -0.0006 -0.0001 -254.4879 -473.9113 -115.8287 -0.0021 -0.0044 -0.1706 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -552.8891627 0.797683 0. 0.75135 2.444E-9 1.557E-4 0.1514371 0.1615062 43.4159939,2.7987248,-46.2147187,33.6636667,0.2392687,-0.013733 C01 [X(C13H7N1)] -0.9361648 0.5522394 -0.0051546 0.4889593 -0.0075762 0.0016513 0.3064339 -0.7337595 0.003388 0.0007261 0.0021842 0.051322 0.5723154 0.7220993 -0.000741 -0.364917 0.7112598 -0.0027718 0.0023713 0.0012832 0.2182398 -0.8976169 -0.6912687 -0.0020076 -0.6985517 -0.3277271 -0.0011965 -0.001978 -0.0011457 0.1670532 -0.3990274 -0.3992 -0.00092 -0.2437606 0.089322 -0.0007277 -0.0013936 -0.0013532 0.157038 -0.591483 -0.3424872 -0.001606 0.0876967 0.2113253 0.0000069 -0.0028214 -0.0015774 0.0981966 1.0625592 0.5187446 0.0016273 -0.4175524 -0.1760004 -0.0003824 0.0042635 0.0030827 0.2364984 0.1538326 -0.041289 0.0000497 0.5726053 0.7668923 0.0004216 -0.0016988 -0.0018945 0.1618114 0.0961217 0.0906179 -0.0006373 -0.1504543 -0.367531 0.0010268 0.0000617 0.0019695 0.1957232 -0.5405414 -0.3260193 -0.001374 -0.2714054 -0.3213327 0.0001415 -0.0015291 -0.0000681 0.0787451 1.1154188 0.3837412 0.0023759 0.3216453 0.5761316 0.0000728 0.0025487 0.0003267 0.1868257 -1.2486627 -0.2706818 -0.0041482 -0.3769434 -0.1576291 -0.0007659 -0.0038697 -0.0003683 0.0680604 0.2584896 -0.8535498 0.0026672 0.2713237 0.2578864 0.0008393 -0.000546 -0.0033802 0.1962482 0.3407125 0.7473587 -0.0013809 0.2588983 0.2685435 0.0006085 0.0000376 0.0024445 0.1418467 0.3638183 0.0325279 0.0006677 -0.0053818 0.1355969 0.0000504 0.0007596 0.0001958 0.1601435 0.2401437 -0.0680979 0.0005748 -0.1697619 0.1827796 -0.0007619 0.0008798 -0.0003792 0.1391343 0.1398318 -0.1389426 0.0001148 0.0300149 0.5124287 -0.0007305 -0.0003543 -0.0013465 0.2134644 0.7680432 0.1367493 0.0016228 0.0321926 0.185672 0.0002648 0.0019319 0.0006624 0.2356494 0.1556408 -0.0816093 0.000262 -0.0944412 0.1986854 -0.0004952 0.000317 -0.0004484 0.1465439 0.0671626 -0.034898 -0.0001226 0.0445389 0.302439 -0.0003373 -0.0003559 -0.0006423 0.1266229 0.2076154 0.101499 -0.0000716 0.1321477 0.3032474 0.0000569 -0.0001485 -0.0000386 0.1494254 0.6466664 0.522282 0.0013956 0.7356724 0.38177 0.0012919 0.000798 0.0004935 -0.1285927 261.4428935|79.208748|182.4106519|0.5945301|-0.1046833|41.8874735 -0.000029621 -0.000076880 0.000000954 0.000503612 0.000141795 0.000002251 -0.000439267 -0.000399321 -0.000001854 -0.000004329 0.000030570 -0.000021466 -0.000046761 0.000027570 0.000009473 -0.000142782 -0.000237069 0.000000043 0.000315859 0.000289298 -0.000011335 -0.000205635 0.000013173 0.000001928 0.000000507 -0.000202764 0.000008234 -0.000188356 -0.000000444 0.000007164 0.000330506 0.000330437 0.000000373 -0.000373277 -0.000063417 -0.000002915 0.000236837 -0.000083725 0.000001180 -0.000012336 0.000060854 -0.000000322 -0.000078190 -0.000021630 -0.000000768 0.000021525 0.000036026 0.000001418 0.000039414 -0.000076093 0.000005433 0.000020322 -0.000005756 -0.000003542 0.000029508 -0.000002966 0.000000413 0.000003667 -0.000012912 -0.000000164 0.000018795 0.000253253 0.000003501 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:1.7078,1.6993,-.0015;.9798,.4828,-.0007;-.4748,.4893,-.0062;-2.4418,-.7279,-.01;-3.1404,-1.9636,-.0092;-4.49,-1.7445,-.0148;-5.4972,-.8387,-.0211;-4.604,.2051,-.0208;-3.2566,.4874,-.0166;-2.599,1.752,-.0178;-1.188,1.7577,-.0125;-.4343,2.9465,-.0131;1.0201,2.9077,-.0075;2.7965,1.6795,.0026;1.4882,-.4827,.0039;-2.6662,-2.9488,-.0047;-6.5942,-.8938,-.0252;-3.1729,2.6786,-.0225;-.9271,3.9197,-.0177;1.5629,3.8528,-.0082;-1.0779,-.6826,-.0051; Gaussian 16 7-Feb-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:1.7078,1.6993,-.0015;.9798,.4828,-.0007;-.4748,.4893,-.0062;-2.4418,-.7279,-.01;-3.1404,-1.9636,-.0092;-4.49,-1.7445,-.0148;-5.4972,-.8387,-.0211;-4.604,.2051,-.0208;-3.2566,.4874,-.0166;-2.599,1.752,-.0178;-1.188,1.7577,-.0125;-.4343,2.9465,-.0131;1.0201,2.9077,-.0075;2.7965,1.6795,.0026;1.4882,-.4827,.0039;-2.6662,-2.9488,-.0047;-6.5942,-.8938,-.0252;-3.1729,2.6786,-.0225;-.9271,3.9197,-.0177;1.5629,3.8528,-.0082;-1.0779,-.6826,-.0051; chk=acridine-H2.b2.q3.m2.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.b2.q3.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.b2.q3.m2.chk" Charge = 3 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 44 742.3508525242 21 21 21 1.00e+00 60 F 0.000000 1.417680 0.000000 2.495536 1.454615 0.000000 4.807345 3.629514 2.313188 0.000000 6.076289 4.791735 3.622425 1.419431 0.000000 7.090306 5.905919 4.594772 2.286604 1.367289 0.000000 7.638972 6.610494 5.195064 3.057438 2.611512 1.354594 0.000000 6.486299 5.590786 4.139053 2.354988 2.616398 1.952952 1.373812 0.000000 5.110238 4.236493 2.781891 1.463237 2.453725 2.550006 2.603603 1.376649 0.000000 4.307105 3.797198 2.471157 2.484877 3.754762 3.975074 3.887348 2.532400 1.425359 0.000000 2.896380 2.514942 1.455204 2.783986 4.202362 4.813410 5.031013 3.752348 2.427577 1.411005 0.000000 2.478743 2.840715 2.457536 4.187059 5.606378 6.201136 6.321472 4.990184 3.743367 2.472391 1.407549 0.000000 1.390368 2.425213 2.843084 5.020184 6.406117 7.211363 7.517368 6.239773 4.914086 3.799122 2.489570 1.454917 0.000000 1.088863 2.175389 3.481042 5.765001 6.965494 8.050873 8.667582 7.545975 6.169409 5.395953 3.985241 3.470351 2.159630 0.000000 2.193071 1.091200 2.190463 3.937632 4.859678 6.109899 6.994486 6.130965 4.843025 4.658222 3.490241 3.931391 3.422588 2.527235 0.000000 6.382524 5.006925 4.077124 2.232204 1.093455 2.185594 3.530933 3.701738 3.486610 4.701280 4.933233 6.303660 6.920048 7.159740 4.831174 0.000000 8.697560 7.698129 6.273801 4.155738 3.615730 2.269686 1.098378 2.273396 3.612060 4.791854 6.021448 7.258940 8.510504 9.736890 8.092864 4.433163 0.000000 4.978013 4.697552 3.474635 3.484099 4.642259 4.615010 4.215894 2.857643 2.192776 1.089975 2.188145 2.751701 4.199279 6.052452 5.632074 5.650191 4.946405 0.000000 3.445719 3.930504 3.460118 4.888254 6.285826 6.691613 6.597642 5.226691 4.148211 2.737586 2.177671 1.090870 2.194487 4.345535 5.021499 7.085296 7.435459 2.565976 0.000000 2.158410 3.420105 3.932602 6.084471 7.480038 8.244234 8.476772 7.164971 5.878264 4.662048 3.457843 2.193212 1.089930 2.499041 4.336231 8.009207 9.437609 4.879218 2.490867 0.000000 3.665211 2.364846 1.318042 1.364652 2.427868 3.573512 4.422086 3.636203 2.473071 2.870733 2.442875 3.685782 4.158362 4.537679 2.573865 2.767336 5.520367 3.960702 4.604850 5.248268 0.000000 C13H7N(3+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-3.5909,.7055,0;-2.353,1.3965,0;-1.0957,.6651,0;1.2163,.7385,.0001;2.4383,1.4607,0;3.4986,.5975,0;3.9195,-.6901,0;2.6246,-1.149,0;1.3161,-.7213,0;.1152,-1.4891,0;-1.1105,-.79,0;-2.3568,-1.4442,0;-3.5979,-.6848,0;-4.5245,1.2659,0;-2.3118,2.487,0;2.5189,2.5512,-.0001;4.8977,-1.1897,-.0001;.1502,-2.5785,0;-2.4154,-2.5335,0;-4.5399,-1.2331,0;.0118,1.3798,0; 2.2882325 0.4682234 0.3886889 25 -553.033533672 0.7958 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 -0.00050 -0.00044 -0.00124 0.10554 0.00181 0.19921 -0.01904 0.23758 -0.01121 0.01462 0.00356 -0.00379 0.00354 0.00046 0.00082 0.00538 0.03246 -0.00022 0.00092 -0.00044 -0.01003 -0.55848 -0.49969 -1.38954 118.64888 2.04018 223.95461 -21.39945 267.08646 -12.59941 16.43349 3.99689 -4.25940 3.98001 2.04259 3.66778 24.04000 145.08227 -0.97396 4.12935 -1.96030 -3.24150 -0.19928 -0.17830 -0.49582 42.33687 0.72799 79.91257 -7.63585 95.30309 -4.49578 5.86388 1.42619 -1.51986 1.42016 0.72885 1.30875 8.57807 51.76896 -0.34753 1.47345 -0.69948 -1.15665 -0.18629 -0.16668 -0.46350 39.57701 0.68053 74.70322 -7.13809 89.09045 -4.20271 5.48162 1.33322 -1.42078 1.32759 0.68133 1.22344 8.01888 48.39424 -0.32488 1.37740 -0.65389 -1.08125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.015469 0.042607 0.000929 0.029885 0.008648 0.385328 0.061852 -0.375119 0.051647 0.001470 -0.002729 0.043599 -0.019043 -0.002236 0.005691 -0.002312 0.011408 0.003651 0.006379 0.000854 -0.010354 0.015726 0.036107 -0.001689 -0.016690 0.018061 -0.213077 0.007504 0.586235 0.032930 -0.020181 -0.005311 0.037854 -0.021602 0.002138 -0.005180 0.009561 -0.001281 0.001098 -0.005628 -0.000989 0.037976 -0.031196 -0.078713 0.000760 -0.013196 -0.026709 -0.172251 -0.069356 -0.211116 -0.084576 0.018712 0.008041 -0.081453 0.040644 0.000098 -0.000511 -0.007249 -0.010127 -0.004750 -0.000751 0.000135 -0.027622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.000711 -0.002433 -0.001476 -0.052968 -0.008300 0.300505 -0.038744 -0.205691 -0.014851 0.008968 0.000916 0.000403 0.000479 0.000734 -0.002318 -0.006954 -0.004452 0.003978 -0.000200 0.002078 -0.089933 0.000001 -0.000003 -0.000000 -0.000009 0.000002 -0.000029 -0.000002 -0.000012 0.000002 -0.000001 0.000001 -0.000000 0.000001 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 0.000002 -0.000002 0.000004 -0.000003 0.000008 -0.000001 -0.000002 0.000000 0.000018 0.000005 -0.000002 -0.000000 0.000003 0.000001 -0.000000 -0.000000 -0.000001 0.000001 0.000000 -0.000000 -0.000000 -0.000028 PT29057.900S Fri Feb 7 13:53:15 2020 -14.84827 -10.78630 -10.78384 -10.74926 -10.74298 -10.73995 -10.73133 -10.72517 -10.72511 -10.72134 -10.71502 -10.70378 -10.69780 -10.67634 -1.47245 -1.42345 -1.35573 -1.32539 -1.29243 -1.26352 -1.23440 -1.18101 -1.14278 -1.10744 -1.08840 -1.06106 -1.03714 -1.01393 -1.00159 -0.97492 -0.95502 -0.94443 -0.93852 -0.93275 -0.92534 -0.91120 -0.89219 -0.85649 -0.84842 -0.83690 -0.81665 -0.79248 -0.76683 -0.76391 -0.75977 -0.67568 -0.59461 -0.59090 -0.52794 -0.50569 -0.48244 -0.44982 -0.38357 -0.36848 -0.36017 -0.35611 -0.34341 -0.33016 -0.32719 -0.31966 -0.31794 -0.31527 -0.30837 -0.30701 -0.29854 -0.29166 -0.28665 -0.28105 -0.27374 -0.26473 -0.26057 -0.25229 -0.25019 -0.24416 -0.24220 -0.23718 -0.22982 -0.22531 -0.22294 -0.22003 -0.21698 -0.21662 -0.20659 -0.20148 -0.20033 -0.19977 -0.19409 -0.18920 -0.18677 -0.17702 -0.17349 -0.16399 -0.16350 -0.15858 -0.15464 -0.15098 -0.15009 -0.14854 -0.14395 -0.13880 -0.13611 -0.13450 -0.13079 -0.12556 -0.12336 -0.12035 -0.11371 -0.10850 -0.10812 -0.10215 -0.10173 -0.09236 -0.08542 -0.07965 -0.07822 -0.07496 -0.06879 -0.06361 -0.06245 -0.05607 -0.05514 -0.04629 -0.04403 -0.02814 -0.02580 -0.02512 -0.01616 -0.01287 -0.01285 -0.00894 -0.00773 -0.00577 0.00575 0.00610 0.01056 0.01544 0.02449 0.03291 0.03522 0.03604 0.04276 0.04293 0.04418 0.05157 0.05394 0.05652 0.06310 0.06570 0.07590 0.08188 0.08614 0.08732 0.09187 0.10064 0.10067 0.10842 0.10968 0.11249 0.11459 0.12344 0.13665 0.13949 0.14350 0.14944 0.15405 0.15827 0.15893 0.17418 0.18391 0.18815 0.18979 0.19121 0.20415 0.20652 0.21568 0.22203 0.22692 0.22761 0.23517 0.23791 0.24166 0.24528 0.25269 0.26111 0.26194 0.26841 0.26920 0.27169 0.27518 0.27946 0.28269 0.28664 0.29991 0.30318 0.30519 0.31100 0.31416 0.32088 0.32666 0.33588 0.33767 0.34412 0.34681 0.36047 0.36510 0.37015 0.37522 0.38937 0.38991 0.39984 0.40889 0.41485 0.42752 0.43062 0.44665 0.45075 0.45318 0.46656 0.46970 0.47294 0.47325 0.48808 0.49700 0.51071 0.51507 0.51600 0.54010 0.54518 0.54825 0.55715 0.56440 0.56655 0.57826 0.58606 0.59546 0.61391 0.62018 0.63032 0.64598 0.65696 0.67511 0.68137 0.68173 0.68406 0.69581 0.70800 0.71133 0.73077 0.74335 0.74474 0.76490 0.77633 0.78131 0.78553 0.80304 0.82195 0.82529 0.84047 0.85042 0.85141 0.86367 0.86467 0.87657 0.88183 0.89997 0.90194 0.90997 0.92103 0.92886 0.93824 0.94476 0.95358 0.96333 0.97169 0.97907 0.98046 0.98607 0.99388 1.00847 1.01964 1.02612 1.02889 1.03347 1.03904 1.04129 1.04998 1.05898 1.08383 1.08555 1.09094 1.09461 1.10802 1.11537 1.12204 1.12705 1.13678 1.16129 1.16725 1.18569 1.18924 1.19904 1.22414 1.23761 1.24879 1.25607 1.27388 1.27998 1.31231 1.31530 1.31906 1.32839 1.35228 1.36312 1.36655 1.37971 1.38562 1.41342 1.42674 1.42744 1.44332 1.45228 1.49077 1.50015 1.50356 1.50802 1.52285 1.53803 1.54340 1.54627 1.55525 1.55530 1.56709 1.57892 1.58891 1.60652 1.63106 1.64684 1.65539 1.66382 1.69135 1.69176 1.71288 1.74345 1.75592 1.77667 1.79341 1.80530 1.82853 1.83515 1.85486 1.85584 1.87476 1.88356 1.90378 1.92671 1.93553 1.97165 1.98240 2.00919 2.02304 2.04724 2.07203 2.07470 2.08157 2.10726 2.12266 2.12549 2.13136 2.13871 2.15621 2.17610 2.17998 2.20308 2.20635 2.21701 2.21719 2.24040 2.24286 2.26214 2.27118 2.28523 2.29006 2.29554 2.29842 2.31797 2.32649 2.33395 2.34546 2.34645 2.36291 2.36862 2.37672 2.39675 2.40570 2.42233 2.42366 2.43585 2.44040 2.45076 2.46517 2.47492 2.48026 2.48591 2.50080 2.51303 2.53038 2.54518 2.55269 2.56054 2.56365 2.58569 2.58748 2.60198 2.60817 2.61106 2.61756 2.63026 2.64331 2.64344 2.65471 2.66677 2.67646 2.68174 2.71005 2.73594 2.74979 2.75434 2.75809 2.77448 2.78819 2.80992 2.81032 2.81693 2.82542 2.85204 2.85591 2.87754 2.88133 2.89012 2.89924 2.90740 2.91300 2.92405 2.93707 2.95228 2.95370 2.96530 2.99139 3.00184 3.03045 3.03105 3.05235 3.06062 3.06147 3.08517 3.09494 3.10179 3.11430 3.13252 3.15528 3.17043 3.19566 3.22502 3.23432 3.26171 3.26264 3.26975 3.29098 3.30187 3.30969 3.32885 3.33308 3.35009 3.35980 3.37507 3.39780 3.40092 3.41874 3.44339 3.47121 3.48526 3.51434 3.53069 3.54804 3.57271 3.58686 3.59304 3.59356 3.63961 3.66157 3.66837 3.69042 3.71166 3.71360 3.75273 3.75750 3.76054 3.76359 3.79559 3.80334 3.81919 3.85816 3.86569 3.87678 3.90545 3.92821 3.92983 3.93820 3.97938 3.98870 4.00317 4.03097 4.04331 4.04631 4.06515 4.10338 4.11993 4.12538 4.13629 4.18216 4.18520 4.19290 4.20648 4.23699 4.25685 4.27252 4.29631 4.32542 4.35221 4.35319 4.38941 4.43625 4.44712 4.47579 4.47821 4.56311 4.56394 4.57402 4.62901 4.64870 4.70286 4.74065 4.79747 4.82300 4.97037 5.07510 5.10008 5.14226 5.23288 5.25862 5.28246 5.31545 5.36751 5.45905 5.51175 5.71008 5.74433 5.78584 6.03667 6.16580 6.27467 6.44557 6.47456 6.56058 6.58243 6.60499 6.65370 6.68233 6.69261 6.70717 6.71525 6.72652 6.73136 6.73815 6.75510 6.80825 6.81573 6.82243 6.85246 6.87335 6.89170 6.89306 6.96003 6.97384 6.97526 6.99374 6.99981 7.00585 7.02660 7.03802 7.06556 7.07981 7.09034 7.11865 7.12119 7.14893 7.14900 7.18291 7.20621 7.21862 7.28559 7.31256 7.32665 7.35476 7.39465 7.42479 7.44806 7.46195 7.48336 7.52018 7.59411 7.62162 7.63421 7.69821 7.71274 7.75698 7.78838 7.80747 7.83643 7.86333 7.91773 7.92368 7.93169 7.93865 7.95050 7.95448 7.97131 7.98273 8.01584 8.04935 8.05478 8.10050 8.12929 8.15687 8.20470 8.24062 8.29722 8.41779 8.53765 8.77514 8.98467 9.06340 9.12554 9.15524 9.19712 9.20257 9.34246 9.86642 10.00063 10.19593 10.71888 10.95125 24.05491 24.42880 24.58872 24.69667 24.71297 24.89551 25.05991 25.11277 25.16023 25.26923 25.35436 25.41845 25.43547 35.79834 -14.84731 -10.77732 -10.77273 -10.74760 -10.74503 -10.73929 -10.73133 -10.72616 -10.72589 -10.72221 -10.71531 -10.70360 -10.69725 -10.67668 -1.46940 -1.41201 -1.35571 -1.32364 -1.28903 -1.26051 -1.23256 -1.17654 -1.13910 -1.10623 -1.07616 -1.05519 -1.02987 -1.00851 -0.99429 -0.97161 -0.95128 -0.94290 -0.93521 -0.93168 -0.92464 -0.90911 -0.88819 -0.85625 -0.84839 -0.83559 -0.81596 -0.77265 -0.76276 -0.75928 -0.67693 -0.65775 -0.59105 -0.52990 -0.52671 -0.50261 -0.47878 -0.44752 -0.38288 -0.36689 -0.35852 -0.35446 -0.34219 -0.32744 -0.32728 -0.31908 -0.31739 -0.31370 -0.30731 -0.30191 -0.29563 -0.29091 -0.28669 -0.27795 -0.27200 -0.26474 -0.25991 -0.25209 -0.24893 -0.24417 -0.24097 -0.23666 -0.22927 -0.22354 -0.22293 -0.21860 -0.21594 -0.21476 -0.20556 -0.20116 -0.19997 -0.19729 -0.19275 -0.18865 -0.18546 -0.17546 -0.17241 -0.16293 -0.16271 -0.15743 -0.15420 -0.14972 -0.14880 -0.14720 -0.14287 -0.13734 -0.13523 -0.13328 -0.13002 -0.12385 -0.12255 -0.11963 -0.11264 -0.10777 -0.10762 -0.10136 -0.10075 -0.09134 -0.08405 -0.07932 -0.07639 -0.07366 -0.06846 -0.06270 -0.06085 -0.05546 -0.05294 -0.04487 -0.04137 -0.02760 -0.02498 -0.02415 -0.01577 -0.01305 -0.01189 -0.00845 -0.00599 -0.00473 0.00635 0.00747 0.01169 0.01670 0.02747 0.03428 0.03547 0.03689 0.04380 0.04453 0.04549 0.05413 0.05521 0.05720 0.06454 0.06842 0.07922 0.08271 0.08760 0.08776 0.09381 0.10067 0.10235 0.10933 0.11282 0.11417 0.11548 0.12603 0.13743 0.14085 0.14428 0.15367 0.15467 0.15977 0.16047 0.17695 0.18556 0.18990 0.19153 0.19345 0.20539 0.20970 0.21769 0.22178 0.22785 0.22929 0.23639 0.23989 0.24266 0.24639 0.25506 0.26410 0.26438 0.26951 0.27019 0.27200 0.27679 0.28027 0.28364 0.28747 0.30153 0.30494 0.30538 0.31140 0.31541 0.32159 0.32761 0.33681 0.33993 0.34700 0.34859 0.36160 0.36581 0.37293 0.37543 0.39011 0.39042 0.40011 0.41071 0.41534 0.42909 0.43101 0.44974 0.45208 0.45448 0.46830 0.47044 0.47374 0.47507 0.48887 0.49845 0.51257 0.51631 0.51648 0.54136 0.54593 0.54860 0.55812 0.56537 0.56686 0.57989 0.58673 0.59743 0.61617 0.62139 0.63200 0.64801 0.66220 0.67812 0.68176 0.68362 0.68475 0.69857 0.70886 0.71288 0.73279 0.74537 0.74729 0.76780 0.77724 0.78261 0.78800 0.80373 0.82270 0.82721 0.84203 0.85036 0.85386 0.86475 0.86710 0.87793 0.88244 0.90284 0.90686 0.91720 0.92391 0.93216 0.94108 0.94847 0.95399 0.96474 0.97366 0.98023 0.98286 0.98578 0.99660 1.01065 1.02215 1.02814 1.03236 1.03598 1.03980 1.04428 1.04868 1.06048 1.08531 1.08724 1.09556 1.10085 1.11035 1.11820 1.12405 1.12746 1.13890 1.16344 1.17009 1.19092 1.19160 1.20088 1.23867 1.24003 1.25400 1.25665 1.27563 1.28548 1.31493 1.31967 1.32239 1.33502 1.35319 1.36488 1.36835 1.38052 1.39002 1.41872 1.42719 1.43034 1.44623 1.45372 1.49071 1.50164 1.50313 1.51492 1.52529 1.53882 1.54601 1.54831 1.55520 1.55955 1.56880 1.57921 1.59388 1.61267 1.63267 1.65409 1.65697 1.66967 1.69629 1.69772 1.71311 1.74881 1.75919 1.78456 1.79745 1.80706 1.82926 1.83775 1.85633 1.85644 1.87697 1.88414 1.90643 1.92780 1.93932 1.97517 1.98887 2.01191 2.02800 2.04920 2.07364 2.08234 2.10692 2.11121 2.12509 2.12576 2.13389 2.14314 2.16414 2.18126 2.18285 2.20347 2.22028 2.22202 2.22544 2.24202 2.24655 2.27161 2.27625 2.29026 2.29346 2.29661 2.30320 2.31899 2.33271 2.33686 2.34792 2.34807 2.36520 2.36941 2.38020 2.39861 2.40795 2.42448 2.42538 2.43811 2.44271 2.45658 2.46467 2.47901 2.48177 2.48910 2.50116 2.51379 2.53164 2.54739 2.55377 2.56415 2.56438 2.58766 2.58948 2.60445 2.60976 2.61269 2.62096 2.63016 2.64456 2.64621 2.66381 2.67096 2.67853 2.68230 2.71442 2.74101 2.75333 2.76213 2.76297 2.77570 2.78866 2.81435 2.81982 2.82489 2.82921 2.85765 2.86212 2.87857 2.88313 2.89350 2.90448 2.90985 2.91908 2.92663 2.93880 2.95560 2.95822 2.96701 2.99909 3.00518 3.03204 3.03278 3.05212 3.06245 3.06344 3.08664 3.09970 3.10345 3.12044 3.13579 3.15900 3.17116 3.19715 3.22782 3.23445 3.26270 3.26502 3.27186 3.29515 3.30270 3.31086 3.33007 3.33393 3.35107 3.36602 3.37672 3.39973 3.40398 3.42771 3.44495 3.47179 3.48877 3.51582 3.53145 3.54999 3.57386 3.58909 3.59455 3.59507 3.64430 3.66300 3.67011 3.69206 3.71292 3.71562 3.75311 3.76031 3.76107 3.76796 3.79512 3.80560 3.82263 3.86095 3.86632 3.88379 3.90661 3.92856 3.93337 3.93829 3.98090 3.99274 4.00595 4.03133 4.04803 4.04942 4.06514 4.10488 4.12078 4.12583 4.13608 4.18355 4.18540 4.19342 4.21379 4.23877 4.26005 4.27495 4.29808 4.32584 4.35348 4.35910 4.39152 4.43833 4.45055 4.47841 4.47979 4.56460 4.56831 4.57828 4.63204 4.65168 4.70433 4.74583 4.79791 4.82542 4.97399 5.07788 5.10300 5.14704 5.23418 5.25975 5.28471 5.31592 5.36788 5.46073 5.51239 5.71243 5.74540 5.79166 6.03859 6.17138 6.27620 6.48279 6.51679 6.58096 6.59374 6.61130 6.65204 6.68394 6.69411 6.70450 6.71670 6.72828 6.73185 6.73900 6.76157 6.80967 6.82833 6.83610 6.85129 6.88511 6.89170 6.91093 6.96206 6.97341 6.97390 6.99440 6.99916 7.00456 7.02773 7.03455 7.06786 7.08338 7.08991 7.12200 7.12260 7.14831 7.15231 7.18532 7.21525 7.22058 7.28658 7.31351 7.32542 7.35570 7.39582 7.42555 7.44941 7.46355 7.49606 7.52530 7.59384 7.62493 7.63620 7.69974 7.71414 7.76090 7.79065 7.81064 7.83993 7.87027 7.92239 7.93165 7.93843 7.94050 7.95438 7.95589 7.97140 7.98524 8.01594 8.05524 8.06212 8.10409 8.13103 8.15916 8.20493 8.24091 8.29762 8.41922 8.53950 8.77487 8.98499 9.07671 9.12912 9.15704 9.19740 9.20272 9.34256 9.87007 10.00393 10.19788 10.72115 10.95441 24.06123 24.42962 24.59143 24.69911 24.71373 24.89535 25.06149 25.11228 25.16379 25.27041 25.35562 25.41840 25.43744 35.79934 2-A. -0.0 1.0E-4 1.0 0.7675 0.641 -0.0 -0.641 0.7675 -0.0 -0.0312 0.0149 0.0163 -4.186 1.996 2.19 -1.494 0.712 0.781 -1.396 0.666 0.731 1 C 13 0.0 -0.0 1.0 0.3158 0.9488 0.0 0.9488 -0.3158 -0.0 -0.0787 0.0353 0.0434 -10.563 4.737 5.826 -3.769 1.69 2.079 -3.523 1.58 1.943 2 C 13 0.4101 0.912 8.0E-4 -0.001 -4.0E-4 1.0 0.912 -0.4101 8.0E-4 -0.0024 8.0E-4 0.0016 -0.316 0.102 0.214 -0.113 0.036 0.076 -0.105 0.034 0.071 3 C 13 0.5466 0.8374 -0.0 1.0E-4 -0.0 1.0 0.8374 -0.5466 -1.0E-4 -0.0513 -0.0132 0.0645 -6.879 -1.771 8.65 -2.455 -0.632 3.086 -2.295 -0.591 2.885 4 C 13 -1.0E-4 0.0 1.0 0.8641 0.5034 0.0 -0.5034 0.8641 -0.0 -0.0267 0.0038 0.0229 -3.584 0.512 3.072 -1.279 0.183 1.096 -1.196 0.171 1.025 5 C 13 -0.3837 0.9235 -1.0E-4 0.0 1.0E-4 1.0 0.9235 0.3837 -0.0 -0.3379 -0.1723 0.5102 -45.347 -23.114 68.462 -16.181 -8.248 24.429 -15.126 -7.71 22.836 6 C 13 0.0 0.0 1.0 0.4614 0.8872 -0.0 0.8872 -0.4614 -0.0 -0.0694 -0.0126 0.082 -9.307 -1.697 11.004 -3.321 -0.605 3.926 -3.104 -0.566 3.67 7 C 13 0.9796 0.2008 0.0 -0.0 -0.0 1.0 -0.2008 0.9796 0.0 -0.4173 -0.2111 0.6284 -55.995 -28.33 84.325 -19.98 -10.109 30.089 -18.678 -9.45 28.128 8 C 13 -0.0 -0.0 1.0 0.4832 0.8755 0.0 0.8755 -0.4832 -0.0 -0.0846 0.0247 0.0598 -11.349 3.319 8.03 -4.05 1.184 2.865 -3.786 1.107 2.679 9 C 13 -0.3391 0.9408 0.0 0.9408 0.3391 1.0E-4 -1.0E-4 -1.0E-4 1.0 -0.0234 0.0047 0.0187 -3.142 0.631 2.511 -1.121 0.225 0.896 -1.048 0.21 0.838 10 C 13 -0.3036 0.9528 0.0 0.9528 0.3036 -1.0E-4 1.0E-4 -0.0 1.0 -0.0056 -0.0024 0.008 -0.752 -0.327 1.079 -0.268 -0.117 0.385 -0.251 -0.109 0.36 11 C 13 0.0 -0.0 1.0 -0.0697 0.9976 0.0 0.9976 0.0697 -0.0 -0.0815 0.0378 0.0436 -10.93 5.076 5.854 -3.9 1.811 2.089 -3.646 1.693 1.953 12 C 13 -0.1781 0.984 -0.0 0.984 0.1781 -0.0 0.0 0.0 1.0 -0.0217 -0.019 0.0406 -2.91 -2.544 5.454 -1.038 -0.908 1.946 -0.971 -0.848 1.819 13 C 13 0.9869 -0.1613 1.0E-4 -1.0E-4 0.0 1.0 0.1613 0.9869 -0.0 -0.0024 1.0E-4 0.0023 -1.257 0.053 1.205 -0.449 0.019 0.43 -0.419 0.018 0.402 14 H 1 0.2002 0.9798 0.0 -0.0 -0.0 1.0 0.9798 -0.2002 -0.0 -0.0057 -5.0E-4 0.0062 -3.016 -0.273 3.289 -1.076 -0.097 1.174 -1.006 -0.091 1.097 15 H 1 1.0E-4 1.0E-4 1.0 0.9081 0.4187 -1.0E-4 -0.4187 0.9081 -1.0E-4 -0.0072 -0.0055 0.0128 -3.868 -2.945 6.812 -1.38 -1.051 2.431 -1.29 -0.982 2.272 16 H 1 1.0E-4 -0.0 1.0 0.3012 0.9536 0.0 0.9536 -0.3012 -1.0E-4 -0.0101 -0.0027 0.0128 -5.403 -1.434 6.837 -1.928 -0.512 2.44 -1.802 -0.478 2.281 17 H 1 0.0 -0.0 1.0 -0.5892 0.808 0.0 0.808 0.5892 -0.0 -0.0047 -0.0018 0.0066 -2.534 -0.962 3.496 -0.904 -0.343 1.247 -0.845 -0.321 1.166 18 H 1 0.0167 0.9999 0.0 0.0 -0.0 1.0 0.9999 -0.0167 -0.0 -0.0056 -8.0E-4 0.0064 -3.004 -0.401 3.405 -1.072 -0.143 1.215 -1.002 -0.134 1.136 19 H 1 -0.5453 0.8383 -0.0 0.0 0.0 1.0 0.8383 0.5453 -0.0 -0.0023 1.0E-4 0.0022 -1.249 0.072 1.177 -0.446 0.026 0.42 -0.417 0.024 0.393 20 H 1 1.3403 -2.3773 -0.0002 2.7291 74.3779 -32.3105 -72.8282 -0.8458 -0.0008 -0.0003 84.6315 -22.0569 -62.5746 -0.8458 -0.0008 -0.0003 44.4549 -6.2530 -0.0001 -9.0660 -19.4260 -0.0032 -2.4989 0.7540 -0.0015 -0.0003 -307.1465 -409.0109 -71.5576 -124.2362 -0.0157 34.8471 -0.0028 -0.0006 -0.0002 -252.5638 -473.5130 -116.0238 -0.0024 -0.0043 -0.0513 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BELVIS12 ZGHIDA 2020-02-07T00:00:00.000 0 acridine-H2.b2.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-553.0335337 S2=0.795786 S2-1=0. S2A=0.751267 RMSD=2.876e-09 Dipole=-0.9236408,0.5474379,-0.0050926 Quadrupole=43.7160225,2.8057131,-46.5217357,33.9840144,0.2405932,-0.0134392 PG=C01 [X(C13H7N1)] 0 1.7077829654 1.6993101468 -0.0015158307 0 0.9798132232 0.4828084317 -0.000746313 0 -0.4747767232 0.4893056657 -0.0061888585 0 -2.4417929921 -0.7279331508 -0.0100013463 0 -3.1403742208 -1.9635581867 -0.0092005032 0 -4.4899905777 -1.7445052929 -0.0148345804 0 -5.4972022465 -0.8387403881 -0.0211362481 0 -4.6040354826 0.205104475 -0.0208191782 0 -3.2566478874 0.4873987533 -0.0165978163 0 -2.5989697743 1.7519560398 -0.017780541 0 -1.1879867216 1.7577343208 -0.0124993935 0 -0.4343072616 2.9464992146 -0.0130652445 0 1.0200810188 2.907677692 -0.0075088449 0 2.7964581235 1.6795153357 0.0025977347 0 1.4881727139 -0.4827304293 0.0039374087 0 -2.6661674314 -2.9488255951 -0.0046854648 0 -6.5941919244 -0.8937974368 -0.0251904195 0 -3.1729165102 2.6785671603 -0.022537924 0 -0.9270843741 3.9197138847 -0.017703387 0 1.5628665785 3.852839917 -0.0081561259 0 -1.0779011453 -0.6826479878 -0.0050741235