Gaussian 16 GINC-CIBELES03 ZGHIDA phenazine.q3.m2 EM64L-G16RevB.01 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 46 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C12H8N2)] C1[X(C12H8N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity scf=qc 172.1418 3 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine.q3.m2.gjf-208771/Gau-12244.inp" -scrdir="/temporal/zghida/phenazine.q3.m2.gjf-208771/" chk=phenazine.q3.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity scf=qc 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=2,8=3,38=5/8 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=2,8=3,38=5/8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine.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 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 767.9790714047 22 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01179 0.01678 0.01687 0.01688 0.01689 0.01696 0.01715 0.01934 0.01963 0.01967 0.01978 0.02112 0.02114 0.02135 0.02143 0.02155 0.02219 0.02307 0.02343 0.12967 0.15077 0.16000 0.16000 0.16000 0.16000 0.16003 0.16119 0.19162 0.22000 0.22130 0.22603 0.23969 0.24466 0.24652 0.25000 0.25108 0.27098 0.33493 0.33630 0.33631 0.33639 0.33677 0.33682 0.33682 0.33693 0.34037 0.35576 0.38718 0.39218 0.40039 0.40165 0.41159 0.43052 0.44783 0.45768 0.46053 0.49923 0.51253 0.51339 0.58981 -4.18807810e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66208 2.67429 2.05955 2.73201 2.06178 2.77868 2.53976 2.73201 2.77868 2.53976 2.66208 2.06178 2.67429 2.05955 2.74555 2.06192 2.65870 2.06226 2.54086 2.65870 2.54086 2.74555 2.06226 2.06192 2.09885 2.09415 2.09019 2.09090 2.12151 2.07078 2.09333 2.06709 2.12276 2.09333 2.06709 2.12276 2.09090 2.07078 2.12151 2.09885 2.09415 2.09019 2.11670 2.09415 2.07233 2.08538 2.10290 2.09491 2.08121 2.11809 2.08387 2.08121 2.11809 2.08387 2.08538 2.09491 2.10290 2.11670 2.09415 2.07233 2.04029 2.04437 -0.00060 -3.14089 3.14049 0.00021 -0.00067 3.14118 3.14142 0.00008 0.00092 3.14063 3.14124 -0.00224 0.00005 3.13698 -3.13959 -0.00267 -3.13846 0.00122 0.00100 3.14134 3.14074 -0.00210 0.00007 3.13694 -3.13961 -0.00274 -3.13839 0.00132 -0.00070 3.14041 -3.14101 0.00011 -0.00066 3.14120 3.14141 0.00008 0.00173 -3.13906 -3.14012 0.00227 -0.00140 -3.13836 3.13940 0.00244 0.00128 3.13814 -0.00130 3.13948 -3.13831 0.00247 0.00125 3.13816 0.00165 -3.14020 -3.13913 0.00221 0.00017 0.00008 -0.00003 0.00014 -0.00003 -0.00013 -0.00015 0.00014 -0.00013 -0.00015 0.00017 -0.00003 0.00008 -0.00003 -0.00007 -0.00002 0.00008 -0.00002 -0.00013 0.00008 -0.00013 -0.00007 -0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00005 0.00007 -0.00001 0.00002 -0.00009 0.00007 0.00002 -0.00009 0.00007 -0.00005 -0.00001 0.00007 -0.00003 0.00005 -0.00003 0.00001 -0.00007 0.00006 0.00002 0.00007 -0.00009 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00002 -0.00009 0.00007 0.00001 -0.00007 0.00006 -0.00013 -0.00011 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00005 0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00004 0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00004 0.00003 0.00002 0.00004 0.00004 -0.00189 -0.00061 0.00016 0.00027 0.00014 -0.00290 0.00014 0.00027 -0.00290 0.00014 -0.00189 0.00014 -0.00061 0.00016 -0.00060 0.00018 0.00050 0.00014 0.00030 0.00050 0.00030 -0.00061 0.00015 0.00018 -0.00009 0.00016 -0.00007 0.00061 -0.00002 -0.00058 -0.00022 -0.00015 0.00037 -0.00021 -0.00016 0.00037 0.00061 -0.00058 -0.00002 -0.00009 0.00015 -0.00006 -0.00047 0.00076 -0.00030 0.00023 -0.00077 0.00054 -0.00006 0.00015 -0.00009 -0.00006 0.00015 -0.00009 0.00023 0.00054 -0.00077 -0.00047 0.00077 -0.00030 -0.00058 -0.00046 0.00002 -0.00008 0.00013 0.00002 0.00020 0.00007 0.00010 -0.00004 -0.00013 0.00008 -0.00003 0.00019 0.00002 0.00045 -0.00021 0.00022 -0.00042 -0.00020 -0.00002 0.00016 0.00003 0.00021 0.00001 0.00040 -0.00004 0.00036 -0.00012 -0.00008 -0.00000 0.00002 -0.00019 -0.00017 0.00004 0.00006 0.00002 0.00004 -0.00005 -0.00027 -0.00007 -0.00029 0.00003 -0.00036 0.00025 -0.00014 -0.00032 0.00007 0.00020 0.00014 -0.00022 -0.00028 0.00005 0.00048 -0.00032 -0.00018 -0.00026 -0.00012 0.00151 0.00067 -0.00018 0.00037 -0.00015 0.00163 -0.00011 0.00036 0.00163 -0.00010 0.00151 -0.00015 0.00067 -0.00018 0.00054 -0.00019 -0.00018 -0.00015 -0.00025 -0.00018 -0.00025 0.00055 -0.00015 -0.00019 -0.00008 0.00012 -0.00004 -0.00047 0.00024 0.00022 0.00025 -0.00009 -0.00016 0.00024 -0.00009 -0.00015 -0.00047 0.00022 0.00024 -0.00008 0.00013 -0.00005 0.00036 -0.00078 0.00042 -0.00009 0.00086 -0.00077 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00010 -0.00009 -0.00077 0.00085 0.00036 -0.00078 0.00042 0.00015 0.00001 -0.00012 0.00008 -0.00018 0.00003 -0.00022 0.00001 -0.00017 0.00006 0.00023 -0.00010 0.00004 -0.00030 0.00000 -0.00060 0.00035 -0.00026 0.00076 0.00042 -0.00002 -0.00020 -0.00013 -0.00031 0.00001 -0.00063 0.00012 -0.00051 0.00005 -0.00006 0.00001 -0.00008 0.00021 0.00011 -0.00001 -0.00012 0.00008 -0.00002 0.00000 0.00035 0.00011 0.00046 -0.00001 0.00062 -0.00035 0.00027 0.00067 0.00003 -0.00034 -0.00024 0.00025 0.00036 -0.00031 -0.00092 0.00046 0.00023 0.00036 0.00012 -0.00038 0.00006 -0.00003 0.00064 -0.00000 -0.00127 0.00003 0.00064 -0.00127 0.00003 -0.00038 -0.00000 0.00006 -0.00003 -0.00006 -0.00002 0.00032 -0.00000 0.00004 0.00032 0.00004 -0.00006 -0.00000 -0.00002 -0.00017 0.00028 -0.00011 0.00014 0.00022 -0.00036 0.00003 -0.00025 0.00022 0.00003 -0.00025 0.00022 0.00014 -0.00036 0.00022 -0.00017 0.00028 -0.00011 -0.00011 -0.00001 0.00012 0.00014 0.00009 -0.00023 -0.00003 0.00023 -0.00019 -0.00003 0.00023 -0.00020 0.00014 -0.00023 0.00009 -0.00011 -0.00001 0.00012 -0.00043 -0.00045 -0.00010 -0.00001 -0.00005 0.00004 -0.00002 0.00008 -0.00007 0.00003 0.00010 -0.00002 0.00001 -0.00011 0.00002 -0.00016 0.00015 -0.00003 0.00034 0.00023 -0.00004 -0.00004 -0.00010 -0.00011 0.00002 -0.00022 0.00009 -0.00016 -0.00007 -0.00013 0.00001 -0.00006 0.00002 -0.00006 0.00003 -0.00006 0.00011 0.00002 -0.00005 0.00008 0.00004 0.00017 0.00002 0.00026 -0.00010 0.00014 0.00034 0.00010 -0.00014 -0.00009 0.00003 0.00008 -0.00025 -0.00043 0.00015 0.00005 0.00009 -0.00000 2.66171 2.67435 2.05952 2.73265 2.06178 2.77741 2.53979 2.73265 2.77741 2.53979 2.66171 2.06178 2.67435 2.05952 2.74549 2.06190 2.65902 2.06226 2.54090 2.65902 2.54090 2.74549 2.06226 2.06190 2.09868 2.09443 2.09008 2.09104 2.12173 2.07042 2.09336 2.06685 2.12298 2.09336 2.06685 2.12298 2.09104 2.07042 2.12173 2.09868 2.09443 2.09008 2.11660 2.09414 2.07245 2.08552 2.10298 2.09468 2.08118 2.11832 2.08368 2.08118 2.11832 2.08368 2.08552 2.09468 2.10299 2.11660 2.09414 2.07244 2.03986 2.04392 -0.00070 -3.14089 3.14044 0.00025 -0.00069 3.14126 3.14135 0.00011 0.00102 3.14061 3.14125 -0.00235 0.00008 3.13682 -3.13945 -0.00271 -3.13811 0.00144 0.00096 3.14130 3.14064 -0.00220 0.00009 3.13671 -3.13952 -0.00290 -3.13846 0.00119 -0.00069 3.14035 -3.14099 0.00005 -0.00063 3.14114 3.14152 0.00010 0.00169 -3.13899 -3.14008 0.00244 -0.00138 -3.13810 3.13930 0.00258 0.00162 3.13824 -0.00144 3.13939 -3.13828 0.00255 0.00099 3.13773 0.00179 -3.14015 -3.13904 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000060 0.000805 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.357148e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.4087 1.4152 1.0899 1.4457 1.091 1.4704 1.344 1.4457 1.4704 1.344 1.4087 1.091 1.4152 1.0899 1.4529 1.0911 1.4069 1.0913 1.3446 1.4069 1.3446 1.4529 1.0913 1.0911 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.2551 119.9858 119.7591 119.7995 121.5536 118.6468 119.939 118.4357 121.6252 119.939 118.4356 121.6253 119.7996 118.6468 121.5536 120.2551 119.9858 119.7592 121.2782 119.9862 118.7356 119.4834 120.4872 120.0294 119.2447 121.3578 119.397 119.2447 121.3578 119.397 119.4835 120.0293 120.4872 121.2782 119.9862 118.7356 116.8999 117.1338 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 -0.0346 -179.9595 179.9369 0.012 -0.0386 179.9762 179.9899 0.0047 0.0526 179.9446 179.9797 -0.1283 0.003 179.7354 -179.8855 -0.1531 -179.8204 0.0697 0.0571 179.9857 179.9512 -0.1202 0.0042 179.7334 -179.8864 -0.1572 -179.8165 0.0757 -0.0401 179.9325 -179.9665 0.006 -0.0378 179.9773 179.9897 0.0047 0.0993 -179.8551 -179.9156 0.13 -0.0802 -179.8147 179.8745 0.1399 0.0733 179.8021 -0.0743 179.8791 -179.8121 0.1414 0.0714 179.8034 0.0943 -179.9203 -179.8589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 2.432177 1.364663 0.000000 1.100009 2.148801 3.438446 5.856898 7.091047 8.282251 8.492819 7.565830 6.151660 3.919540 3.402626 2.177897 0.000000 2.151121 1.100477 2.179013 4.089942 5.054266 6.366797 6.904923 6.294062 4.887168 3.450361 3.909163 3.430723 2.500135 0.000000 6.366960 5.054379 4.090050 2.179105 1.100457 2.151054 3.430697 3.909224 3.450530 4.887353 6.294227 6.905158 7.187887 4.919486 0.000000 8.282146 7.090866 5.856757 3.438325 2.148625 1.099996 2.178109 3.402773 3.919669 6.151709 7.565841 8.492856 9.231373 7.187572 2.499822 0.000000 8.492876 7.565875 6.151723 3.919607 3.402539 2.177763 1.099994 2.148935 3.438530 5.856986 7.091040 8.282334 9.558332 8.004824 4.320147 2.478192 0.000000 6.904831 6.294000 4.887164 3.450460 3.909220 3.430726 2.151091 1.100455 2.179042 4.089920 5.054090 6.366707 8.004745 7.020966 5.009569 4.320496 2.500380 0.000000 3.430716 3.909167 3.450463 4.887161 6.294043 6.904815 6.366564 5.053996 4.089761 2.178994 1.100482 2.151193 4.320388 5.009535 7.021068 8.004713 7.187653 4.919041 0.000000 2.177927 3.402686 3.919746 6.151829 7.566021 8.492939 8.282240 7.090980 5.856887 3.438455 2.148865 1.100014 2.478182 4.320364 8.005078 9.558336 9.231601 7.187651 2.500310 0.000000 3.714613 2.473359 1.399130 1.399097 2.473328 3.714530 4.219003 3.741910 2.442978 2.443031 3.741978 4.219151 4.618725 2.694930 2.695002 4.618517 5.318679 4.617881 4.617901 5.318853 0.000000 4.218957 3.741848 2.442982 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 1.399139 2.473263 3.714540 5.318656 4.617852 4.618002 5.318737 4.618786 2.694862 2.694745 4.618690 2.807175 0.000000 C12H8N2(3+,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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6498,.7129,.0035;-2.4733,1.4044,.0016;-1.2175,.7144,-.0005;1.2176,.7144,-.0022;2.4734,1.4044,-.0029;3.6498,.7128,.0019;3.6497,-.713,.0043;2.4732,-1.4044,.0017;1.2175,-.7144,-.0019;-1.2176,-.7143,-.0021;-2.4733,-1.4044,-.0014;-3.6498,-.7129,.0012;-4.6157,1.2391,.0059;-2.4596,2.5048,.0037;2.4599,2.5047,-.0044;4.6157,1.2392,.0038;4.6158,-1.239,.0066;2.4595,-2.5048,.0016;-2.4595,-2.5048,-.0031;-4.6158,-1.2391,.0028;.0001,1.4036,-.0022;0,-1.4036,-.0029; 2.1952226 0.4534727 0.3758361 -14.88936 -14.88866 -10.78067 -10.78066 -10.76384 -10.76383 -10.73696 -10.73696 -10.73410 -10.73410 -10.73067 -10.73066 -10.71811 -10.71810 -1.48224 -1.40392 -1.39222 -1.35878 -1.28645 -1.27473 -1.25597 -1.20088 -1.15411 -1.11700 -1.10993 -1.07039 -1.05617 -1.00496 -0.98717 -0.97643 -0.97522 -0.94833 -0.94399 -0.92975 -0.92740 -0.88897 -0.88127 -0.86554 -0.86178 -0.85010 -0.84169 -0.82836 -0.79915 -0.78285 -0.76142 -0.75512 -0.69617 -0.60466 -0.53937 -0.50882 -0.49153 -0.46084 -0.36601 -0.36323 -0.33767 -0.32032 -0.30633 -0.29433 -0.28256 -0.27509 -0.27440 -0.26060 -0.25788 -0.24909 -0.22393 -0.20666 -0.20505 -0.18506 -0.18111 -0.16317 -0.13909 -0.13107 -0.10345 -0.06905 -0.03977 -0.01137 0.00038 0.00391 0.02739 0.02975 0.03565 0.03756 0.07094 0.07157 0.08076 0.08798 0.10116 0.10397 0.10785 0.11260 0.11412 0.12702 0.13543 0.13831 0.13935 0.14008 0.14146 0.16015 0.17810 0.19957 0.23357 0.27443 0.32200 0.32340 0.33045 0.34975 0.35750 0.36394 0.36645 0.37194 0.37845 0.37982 0.38255 0.40088 0.42713 0.43511 0.43658 0.46097 0.48136 0.50075 0.50297 0.55381 0.56265 0.56379 0.57640 0.62893 0.63239 0.66432 0.66750 0.68981 0.69986 0.71090 0.72800 0.74405 0.76475 0.82039 0.82487 0.83314 0.84456 0.88199 0.89066 0.89427 0.89445 0.89603 0.91221 0.91443 0.96503 0.98123 0.98825 1.06605 1.17154 1.19719 1.21700 1.23819 1.24258 1.27624 1.29061 1.31359 1.31474 1.35400 1.35513 1.35797 1.36562 1.37593 1.38802 1.39985 1.41211 1.41568 1.43349 1.43700 1.45251 1.49363 1.50162 1.50661 1.50915 1.55727 1.57771 1.61683 1.65428 1.66567 1.69704 1.70068 1.71597 1.76025 1.77750 1.79639 1.81762 1.84292 1.85907 1.88910 1.89236 1.90159 1.90346 1.91804 1.94931 1.95400 1.96114 1.97258 1.99427 1.99957 2.03645 2.05194 2.06570 2.07973 2.08338 2.08648 2.11038 2.11493 2.12670 2.12917 2.19412 2.19505 2.20941 2.21963 2.24799 2.25095 2.28494 2.31550 2.37109 2.42106 2.53159 2.54352 2.57817 2.63913 2.69276 2.70309 2.73782 2.73853 2.78655 2.79887 2.86174 2.93203 2.95291 2.96526 3.30166 3.33058 3.47935 3.56767 3.58830 3.63155 3.63539 3.64695 3.67209 3.89329 3.92718 3.93321 3.93688 4.12307 4.26479 4.34532 -14.89253 -14.88949 -10.77632 -10.77632 -10.76316 -10.76315 -10.73620 -10.73620 -10.73148 -10.73148 -10.73011 -10.73011 -10.71793 -10.71793 -1.48062 -1.40588 -1.38572 -1.35384 -1.27826 -1.26997 -1.25355 -1.19532 -1.14988 -1.11395 -1.10596 -1.06695 -1.05474 -1.00294 -0.98543 -0.97450 -0.97232 -0.94648 -0.93200 -0.92894 -0.92693 -0.87964 -0.86857 -0.86420 -0.86054 -0.84835 -0.84114 -0.80922 -0.80100 -0.76075 -0.75581 -0.71314 -0.69311 -0.59836 -0.51602 -0.49781 -0.48232 -0.44694 -0.36422 -0.34899 -0.33687 -0.30693 -0.30522 -0.29364 -0.28206 -0.27335 -0.26763 -0.25836 -0.25458 -0.24476 -0.22008 -0.20506 -0.20328 -0.18336 -0.17834 -0.16126 -0.13682 -0.12771 -0.09784 -0.06667 -0.03755 -0.00934 0.00153 0.01287 0.03125 0.03458 0.03968 0.04050 0.07229 0.07525 0.08976 0.09106 0.10327 0.10501 0.11067 0.11519 0.11613 0.13051 0.13774 0.14155 0.14270 0.14364 0.14924 0.16530 0.18437 0.20907 0.24012 0.27859 0.31813 0.32366 0.33753 0.35043 0.35822 0.36431 0.36688 0.37320 0.37948 0.38321 0.38340 0.40170 0.42907 0.43660 0.43791 0.46015 0.48143 0.50241 0.50486 0.55658 0.56388 0.56661 0.57949 0.62971 0.63409 0.66769 0.66934 0.69785 0.70832 0.71266 0.73556 0.74455 0.76554 0.82591 0.82864 0.84019 0.84738 0.89097 0.89352 0.89776 0.89940 0.90441 0.91538 0.91753 0.97265 0.98348 0.99094 1.06711 1.17895 1.19981 1.22011 1.24180 1.24625 1.27662 1.29353 1.31265 1.31472 1.35441 1.36021 1.36112 1.36896 1.37808 1.38970 1.40291 1.41568 1.41903 1.43463 1.44208 1.45579 1.49988 1.50666 1.51140 1.51197 1.56534 1.59064 1.62030 1.65739 1.66663 1.70851 1.71162 1.71453 1.76388 1.78072 1.80328 1.82187 1.84327 1.86145 1.88944 1.89467 1.90400 1.90574 1.91942 1.95066 1.95573 1.96362 1.97532 1.99668 2.00132 2.03864 2.05798 2.06816 2.08238 2.08542 2.08845 2.11797 2.12012 2.13201 2.13486 2.19311 2.19695 2.21388 2.22346 2.25248 2.25305 2.28913 2.31683 2.37158 2.42284 2.53219 2.54418 2.58117 2.64071 2.69635 2.70607 2.73826 2.73896 2.78698 2.79937 2.86278 2.93321 2.95339 2.96581 3.30302 3.33204 3.47656 3.57258 3.59262 3.63755 3.63888 3.64766 3.67735 3.89571 3.93110 3.93874 3.94026 4.12124 4.26885 4.34964 2-A. -0.0002 -0.2584 0.0163 0.2589 82.3571 -38.9563 -71.7034 0.0019 0.0047 0.0006 91.7913 -29.5221 -62.2692 0.0019 0.0047 0.0006 -0.0077 -0.9326 0.0027 0.0028 -6.6764 0.4655 0.0001 -0.1871 0.0340 -0.1392 -320.5922 -465.0849 -66.4071 0.0465 0.2330 0.0118 0.0280 0.0099 -0.0028 -234.2550 -481.1753 -118.2638 -0.0014 -0.0494 0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6528,1.6769,-.0028;.962,.4492,-.0021;-.4837,.4382,-.0046;-2.4584,-.7227,-.0112;-3.1711,-1.9805,-.0077;-4.5798,-1.987,-.0129;-5.2984,-.7679,-.0207;-4.6118,.5125,-.0227;-3.2052,.5439,-.0189;-1.2272,1.7068,-.0092;-.5157,2.9205,-.011;.937,2.8977,-.0068;2.7426,1.6887,.0001;1.4923,-.5043,.0016;-2.5959,-2.9076,-.0022;-5.1201,-2.9335,-.0114;-6.3895,-.778,-.0251;-5.1789,1.4449,-.0263;-1.0545,3.8695,-.0164;1.4765,3.8462,-.007;-1.1146,-.7485,-.005;-2.5715,1.7298,-.0169; 0.000000 1.408714 0.000000 2.469581 1.445719 0.000000 4.760193 3.615545 2.290636 0.000000 6.053603 4.794335 3.615545 1.445720 0.000000 7.229706 6.053602 4.760193 2.469581 1.408713 0.000000 7.368577 6.377620 4.963498 2.840406 2.448697 1.415174 0.000000 6.371847 5.574145 4.128780 2.482517 2.879389 2.499719 1.452883 0.000000 4.988344 4.168291 2.723596 1.470413 2.524699 2.880120 2.470302 1.406923 0.000000 2.880119 2.524699 1.470414 2.723596 4.168292 4.988345 4.764316 3.589109 2.294500 0.000000 2.499717 2.879389 2.482518 4.128780 5.574145 6.371848 6.039775 4.751489 3.589109 1.406923 0.000000 1.415174 2.448698 2.840407 4.963498 6.377620 7.368577 7.233105 6.039774 4.764315 2.470301 1.452881 0.000000 1.089866 2.169547 3.460138 5.732772 6.959490 8.193143 8.407878 7.447820 6.056952 3.969807 3.483285 2.172931 0.000000 2.187108 1.091047 2.189264 3.956725 4.891463 6.250491 6.795854 6.188221 4.813077 3.504945 3.970048 3.447076 2.524393 0.000000 6.250491 4.891462 3.956724 2.189264 1.091046 2.187107 3.447075 3.970048 3.504945 4.813077 6.188221 6.795854 7.044519 4.742268 0.000000 8.193143 6.959489 5.732771 3.460137 2.169546 1.089866 2.172932 3.483287 3.969808 6.056952 7.447821 8.407877 9.120674 7.044518 2.524392 0.000000 8.408599 7.453213 6.029741 3.931508 3.435731 2.176405 1.091119 2.196749 3.447783 5.729174 6.941247 8.196912 9.459353 7.886564 4.350500 2.501467 0.000000 6.835601 6.221095 4.801932 3.478448 3.970491 3.483795 2.215996 1.091303 2.169590 3.960369 4.891134 6.286137 7.925216 6.950148 5.061267 4.378768 2.531180 0.000000 3.483794 3.970491 3.478449 4.801931 6.221095 6.835600 6.286137 4.891132 3.960368 2.169589 1.091303 2.215995 4.378767 5.061268 6.950146 7.925215 7.075371 4.784236 0.000000 2.176405 3.435733 3.931509 6.029741 7.453214 8.408599 8.196912 6.941245 5.729173 3.447782 2.196747 1.091120 2.501466 4.350501 7.886564 9.459353 9.124550 7.075371 2.531179 0.000000 3.679814 2.397250 1.343981 1.343981 2.397250 3.679814 4.183824 3.717547 2.457822 2.457823 3.717547 4.183825 4.562683 2.618373 2.618372 4.562682 5.274934 4.618341 4.618340 5.274935 0.000000 4.224657 3.758472 2.455122 2.455121 3.758473 4.224659 3.697882 2.375795 1.344565 1.344565 2.375795 3.697881 5.314286 4.637515 4.637515 5.314288 4.567924 2.622861 2.622859 4.567922 2.874834 0.000000 C12H8N2(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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6149,.7317,-.0014;-2.3972,1.4401,-.0015;-1.1453,.7169,.0012;1.1453,.7169,-.0012;2.3972,1.44,.0015;3.6149,.7317,.0014;3.6166,-.6834,-.0005;2.3757,-1.4393,-.0016;1.1472,-.7535,-.0028;-1.1472,-.7535,.0028;-2.3757,-1.4393,.0016;-3.6166,-.6834,.0005;-4.5603,1.2738,-.0024;-2.3711,2.5308,-.0023;2.3711,2.5308,.0024;4.5603,1.2738,.0023;4.5623,-1.2276,-.001;2.3921,-2.5304,-.0007;-2.3921,-2.5304,.0008;-4.5623,-1.2276,.0009;0,1.4201,0;0,-1.4547,0; 2.1100902 0.4720068 0.3857243 0.8221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 -0.00125 -0.00986 0.03384 0.03383 -0.00985 -0.00125 0.02677 0.00049 -0.00009 -0.00009 0.00048 0.02678 -0.00054 0.00056 0.00056 -0.00054 -0.00455 -0.00108 -0.00108 -0.00455 -0.02948 -0.00208 -1.40938 -11.08299 38.03899 38.03261 -11.07433 -1.40830 30.08964 0.55070 -0.10655 -0.10622 0.54216 30.10042 -2.41382 2.50334 2.50134 -2.41595 -20.32417 -4.81674 -4.81310 -20.32936 -9.52537 -0.67200 -0.50290 -3.95469 13.57326 13.57098 -3.95160 -0.50252 10.73673 0.19650 -0.03802 -0.03790 0.19346 10.74058 -0.86131 0.89325 0.89254 -0.86207 -7.25217 -1.71873 -1.71743 -7.25402 -3.39889 -0.23979 -0.47012 -3.69689 12.68844 12.68631 -3.69400 -0.46976 10.03682 0.18369 -0.03554 -0.03543 0.18084 10.04042 -0.80516 0.83502 0.83436 -0.80587 -6.77941 -1.60669 -1.60548 -6.78114 -3.17732 -0.22415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.014833 0.024449 -0.167322 -0.167297 0.024412 -0.014838 -0.153565 -0.030552 -0.031978 -0.031980 -0.030523 -0.153601 -0.001604 0.000895 0.000892 -0.001602 0.014880 -0.004405 -0.004400 0.014874 0.195117 0.005514 -0.006113 0.026058 -0.161917 -0.161889 0.026035 -0.006125 -0.158110 -0.038316 -0.033976 -0.033978 -0.038280 -0.158146 0.004653 0.001636 0.001639 0.004650 -0.010524 0.008958 0.008952 -0.010518 0.179590 -0.001286 0.020946 -0.050507 0.329239 0.329186 -0.050447 0.020964 0.311675 0.068867 0.065954 0.065958 0.068804 0.311747 -0.003048 -0.002531 -0.002531 -0.003049 -0.004356 -0.004553 -0.004552 -0.004356 -0.374707 -0.004227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.003417 -0.002953 -0.003994 0.003996 0.002954 0.003416 0.000735 0.004491 -0.000395 0.000390 -0.004497 -0.000734 -0.006810 -0.004550 0.004547 0.006808 -0.017194 0.004252 -0.004252 0.017203 -0.000018 -0.000003 0.000191 -0.000725 0.000774 0.000800 0.000995 -0.000218 -0.000691 -0.001738 -0.000283 0.000626 0.000476 0.001023 -0.000045 -0.000038 0.000027 -0.000006 -0.000020 -0.000057 0.000013 -0.000042 -0.000085 0.000287 -0.000480 0.000525 0.001731 -0.002092 0.000959 0.000156 -0.000112 0.001249 0.001333 -0.001413 0.000098 -0.000406 0.000040 -0.000006 -0.000073 0.000008 0.000003 -0.000055 0.000030 -0.000058 -0.008873 -0.009602 0.9453 0.3263 -6.0E-4 -0.3262 0.9451 0.0199 0.0071 -0.0186 0.9998 -0.016 -0.0049 0.021 -2.149 -0.663 2.812 -0.767 -0.237 1.003 -0.717 -0.221 0.938 1 C 13 0.0094 -0.0065 0.9999 0.7943 0.6075 -0.0035 -0.6074 0.7943 0.0109 -0.0505 0.0222 0.0283 -6.779 2.978 3.801 -2.419 1.063 1.356 -2.261 0.993 1.268 2 C 13 0.8831 0.4692 -0.003 -0.4692 0.8831 -0.0024 0.0015 0.0035 1.0 -0.1694 -0.1598 0.3292 -22.738 -21.444 44.182 -8.114 -7.652 15.765 -7.585 -7.153 14.737 3 C 13 0.8831 -0.4693 -0.0034 0.4693 0.8831 0.003 0.0016 -0.0042 1.0 -0.1694 -0.1598 0.3292 -22.735 -21.44 44.175 -8.112 -7.65 15.763 -7.584 -7.152 14.735 4 C 13 -0.0128 -0.012 0.9998 0.7949 -0.6068 0.0029 0.6067 0.7948 0.0173 -0.0505 0.0222 0.0283 -6.773 2.974 3.799 -2.417 1.061 1.356 -2.259 0.992 1.267 5 C 13 0.9452 -0.3265 0.007 0.3265 0.9452 -0.0029 -0.0056 0.005 1.0 -0.016 -0.0049 0.021 -2.15 -0.664 2.813 -0.767 -0.237 1.004 -0.717 -0.221 0.938 6 C 13 -0.1557 0.9878 0.0 0.9878 0.1557 0.0015 -0.0015 -2.0E-4 1.0 -0.1582 -0.1535 0.3117 -21.232 -20.592 41.824 -7.576 -7.348 14.924 -7.082 -6.869 13.951 7 C 13 -0.4173 0.9086 -0.017 0.9086 0.4175 0.0109 -0.017 0.0109 0.9998 -0.0404 -0.0285 0.0689 -5.421 -3.826 9.247 -1.935 -1.365 3.3 -1.808 -1.276 3.085 8 C 13 0.1842 0.9828 -0.0126 0.9829 -0.1842 0.0053 -0.0029 0.0133 0.9999 -0.0341 -0.0319 0.066 -4.572 -4.281 8.853 -1.631 -1.528 3.159 -1.525 -1.428 2.953 9 C 13 -0.1875 0.9821 0.015 0.9822 0.1876 -0.0036 0.0063 -0.0141 0.9999 -0.0341 -0.0319 0.066 -4.572 -4.282 8.854 -1.632 -1.528 3.159 -1.525 -1.428 2.953 10 C 13 0.4165 0.9091 -0.0026 0.9091 -0.4166 -0.004 0.0048 7.0E-4 1.0 -0.0403 -0.0285 0.0688 -5.413 -3.82 9.233 -1.932 -1.363 3.295 -1.806 -1.274 3.08 11 C 13 0.1555 0.9878 5.0E-4 0.9878 -0.1555 -0.0023 0.0022 -9.0E-4 1.0 -0.1583 -0.1535 0.3117 -21.237 -20.597 41.834 -7.578 -7.349 14.927 -7.084 -6.87 13.954 12 C 13 0.8419 0.5397 0.0057 -0.0022 -0.0071 1.0 -0.5397 0.8419 0.0048 -0.006 -0.003 0.009 -3.185 -1.627 4.812 -1.137 -0.58 1.717 -1.062 -0.543 1.605 13 H 1 0.7347 0.6771 0.0415 -0.0288 -0.03 0.9991 -0.6778 0.7353 0.0025 -0.0033 -0.0025 0.0058 -1.761 -1.35 3.111 -0.628 -0.482 1.11 -0.587 -0.45 1.038 14 H 1 0.7323 -0.6751 -0.089 0.0683 -0.0572 0.996 0.6775 0.7355 -0.0042 -0.0033 -0.0025 0.0058 -1.762 -1.347 3.11 -0.629 -0.481 1.11 -0.588 -0.449 1.037 15 H 1 0.8418 -0.5398 0.0031 -0.0028 0.0014 1.0 0.5398 0.8418 3.0E-4 -0.006 -0.003 0.009 -3.184 -1.627 4.81 -1.136 -0.58 1.716 -1.062 -0.543 1.604 16 H 1 0.4505 0.8928 4.0E-4 4.0E-4 -7.0E-4 1.0 0.8928 -0.4505 -7.0E-4 -0.0192 -0.0044 0.0236 -10.244 -2.324 12.568 -3.655 -0.829 4.485 -3.417 -0.775 4.192 17 H 1 0.9595 -0.2792 0.036 -0.0333 0.0145 0.9993 0.2796 0.9601 -0.0047 -0.0056 -0.0046 0.0102 -3.011 -2.429 5.44 -1.075 -0.867 1.941 -1.004 -0.81 1.815 18 H 1 0.9599 0.2798 -0.0189 0.0186 0.0036 0.9998 -0.2798 0.9601 0.0017 -0.0056 -0.0046 0.0102 -3.009 -2.429 5.438 -1.074 -0.867 1.94 -1.004 -0.81 1.814 19 H 1 -0.4507 0.8927 0.0022 0.0031 -0.001 1.0 0.8927 0.4507 -0.0023 -0.0192 -0.0044 0.0236 -10.245 -2.324 12.57 -3.656 -0.829 4.485 -3.418 -0.775 4.193 20 H 1 1.0E-4 0.016 0.9999 0.0011 0.9999 -0.016 1.0 -0.0011 -1.0E-4 -0.3748 0.1797 0.1951 -14.457 6.932 7.525 -5.159 2.473 2.685 -4.822 2.312 2.51 21 N 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 0.026581232 0.032884955 -0.000091741 -0.006571857 -0.054481494 0.000169291 -0.030736465 -0.041725747 -0.000062189 0.051415704 0.006564122 -0.000054128 0.050804994 -0.020700252 0.000440060 -0.041642208 -0.007199234 0.000023523 -0.032384828 -0.054551385 0.000054048 0.039926449 0.076151288 -0.000283855 0.011528080 0.047847279 -0.000148906 -0.047488660 0.013191261 0.000019843 -0.085925612 0.002165463 -0.000588806 0.063313420 0.001811742 0.000458994 -0.006448122 -0.002059224 -0.000000518 -0.002749241 0.005130474 -0.000070979 -0.003126705 0.004895446 -0.000100017 0.004899159 0.004645459 -0.000053035 0.005593024 0.002010010 0.000024185 0.002861253 -0.004812024 0.000101278 0.002827880 -0.004852645 0.000013622 -0.004455679 -0.003938501 -0.000033529 -0.004607459 0.007867394 0.000044284 0.006385641 -0.010844387 0.000138574 0.085925612 0.025575622 0.8135 0.8140 0.8163 0.8176 0.8189 3 -570.229858769 0.8195 0.8195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 -0.00494 -0.00822 0.03369 0.03369 -0.00822 -0.00494 0.02966 0.00440 -0.00613 -0.00613 0.00440 0.02966 -0.00008 0.00031 0.00031 -0.00008 -0.00471 -0.00148 -0.00148 -0.00471 -0.02438 -0.00000 -5.55739 -9.23791 37.87521 37.87521 -9.23753 -5.55702 33.33860 4.94872 -6.89618 -6.89595 4.94799 33.33879 -0.37237 1.39570 1.39541 -0.37265 -21.04458 -6.60621 -6.60582 -21.04461 -7.87653 -0.00146 -1.98302 -3.29632 13.51482 13.51482 -3.29618 -1.98288 11.89604 1.76583 -2.46073 -2.46065 1.76557 11.89611 -0.13287 0.49802 0.49792 -0.13297 -7.50923 -2.35726 -2.35712 -7.50924 -2.81054 -0.00052 -1.85375 -3.08144 12.63381 12.63381 -3.08131 -1.85362 11.12056 1.65072 -2.30032 -2.30024 1.65047 11.12062 -0.12421 0.46556 0.46546 -0.12430 -7.01972 -2.20360 -2.20347 -7.01973 -2.62733 -0.00049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000484 0.015530 -0.166401 -0.166401 0.015529 0.000482 -0.158370 -0.043675 -0.003055 -0.003055 -0.043672 -0.158370 -0.002892 0.000116 0.000116 -0.002891 0.014805 -0.005816 -0.005816 0.014805 0.164406 -0.008270 0.010088 0.017311 -0.165112 -0.165113 0.017309 0.010086 -0.163140 -0.047734 -0.007452 -0.007452 -0.047731 -0.163140 0.005941 0.002428 0.002429 0.005941 -0.010803 0.009895 0.009894 -0.010803 0.149821 -0.013282 -0.010573 -0.032841 0.331513 0.331514 -0.032837 -0.010569 0.321510 0.091410 0.010506 0.010507 0.091403 0.321510 -0.003049 -0.002545 -0.002545 -0.003049 -0.004001 -0.004079 -0.004079 -0.004001 -0.314227 0.021552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002595 -0.003087 -0.004678 0.004678 0.003087 0.002595 0.000753 0.002876 -0.000669 0.000669 -0.002877 -0.000753 -0.005135 -0.005443 0.005443 0.005135 -0.018072 0.004230 -0.004230 0.018072 0.000000 -0.000000 0.000133 0.001188 0.001064 0.001032 0.001206 0.000135 0.000182 -0.001360 0.000342 0.000345 -0.001353 0.000151 -0.000015 0.000030 0.000031 -0.000014 -0.000094 -0.000040 -0.000039 -0.000093 0.000329 0.000534 -0.000378 -0.001074 0.006480 -0.006482 0.001085 0.000372 -0.001506 0.001403 0.002209 -0.002209 -0.001386 0.001511 0.000002 0.000028 -0.000028 -0.000002 0.000025 -0.000095 0.000093 -0.000023 -0.000050 -0.000032 PT51241.400S 2020-02-17T16:35:53.000 -14.88074 -14.87601 -10.77617 -10.77617 -10.75396 -10.75396 -10.74628 -10.74628 -10.74040 -10.74040 -10.73877 -10.73877 -10.71638 -10.71638 -1.50188 -1.43567 -1.37895 -1.34520 -1.28134 -1.27077 -1.24519 -1.19697 -1.15347 -1.12087 -1.10522 -1.06662 -1.06156 -1.00329 -0.99074 -0.96778 -0.96679 -0.95061 -0.93759 -0.93758 -0.93285 -0.87875 -0.87778 -0.87388 -0.86177 -0.85975 -0.85411 -0.82164 -0.81400 -0.77229 -0.75987 -0.75522 -0.68846 -0.60351 -0.54039 -0.51221 -0.49357 -0.45709 -0.37436 -0.34278 -0.33111 -0.32066 -0.29666 -0.29593 -0.28795 -0.27442 -0.26991 -0.26285 -0.25095 -0.23828 -0.23083 -0.22081 -0.20783 -0.18222 -0.18183 -0.16479 -0.15623 -0.12468 -0.11914 -0.06631 -0.04039 0.00316 0.00749 0.01548 0.02023 0.02555 0.02740 0.03047 0.03891 0.08318 0.08367 0.08791 0.10298 0.10385 0.10916 0.11422 0.11584 0.12663 0.13056 0.13385 0.13861 0.13994 0.15182 0.15896 0.17791 0.20082 0.23370 0.26864 0.30362 0.32466 0.33643 0.34866 0.35697 0.35812 0.36405 0.37245 0.38289 0.39134 0.39264 0.39943 0.41170 0.44050 0.44638 0.45685 0.49041 0.49493 0.50242 0.55228 0.55422 0.55659 0.56179 0.62115 0.63399 0.65102 0.65164 0.68748 0.70214 0.70293 0.75820 0.76295 0.76816 0.81901 0.83257 0.83847 0.84554 0.86631 0.87545 0.88774 0.88936 0.89254 0.90599 0.91797 0.96743 0.97368 1.00233 1.07275 1.14741 1.18043 1.23575 1.23630 1.25815 1.27039 1.28841 1.31113 1.32068 1.35985 1.36054 1.36613 1.36939 1.37867 1.38043 1.38916 1.41331 1.42486 1.42692 1.43051 1.43069 1.46211 1.47975 1.48659 1.49219 1.52987 1.62030 1.62483 1.63446 1.68381 1.68547 1.69269 1.72795 1.73623 1.81283 1.81661 1.82520 1.82773 1.86472 1.87753 1.90472 1.91544 1.91821 1.93812 1.94010 1.94784 1.97376 1.98404 1.98524 2.00278 2.01411 2.06065 2.06079 2.07179 2.07819 2.07965 2.09824 2.13659 2.16100 2.16698 2.18192 2.18682 2.18996 2.21865 2.24803 2.25847 2.27747 2.32449 2.38748 2.39595 2.51713 2.53763 2.54458 2.65401 2.66547 2.70453 2.75881 2.76018 2.79890 2.82050 2.85695 2.95165 2.95935 2.98539 3.26563 3.30559 3.50353 3.53613 3.56926 3.61659 3.62554 3.64893 3.71590 3.87989 3.91691 3.93578 3.93833 4.19469 4.23096 4.35038 -14.88057 -14.87926 -10.77180 -10.77180 -10.75401 -10.75401 -10.74523 -10.74523 -10.73936 -10.73936 -10.73624 -10.73623 -10.71662 -10.71662 -1.50060 -1.43666 -1.37298 -1.34018 -1.27848 -1.26137 -1.24270 -1.19091 -1.14961 -1.11812 -1.10146 -1.06297 -1.06004 -1.00149 -0.98866 -0.96588 -0.96433 -0.94040 -0.93655 -0.93625 -0.93111 -0.87735 -0.87243 -0.86037 -0.85870 -0.85803 -0.85250 -0.81514 -0.80295 -0.76050 -0.75574 -0.70303 -0.68116 -0.59431 -0.51522 -0.50417 -0.48425 -0.44468 -0.36053 -0.34151 -0.33031 -0.30851 -0.29531 -0.29088 -0.28660 -0.27208 -0.26420 -0.26161 -0.24905 -0.23368 -0.22591 -0.21928 -0.20667 -0.18034 -0.17950 -0.16351 -0.15395 -0.12147 -0.11575 -0.06363 -0.03709 0.00908 0.01196 0.01693 0.02199 0.02908 0.03026 0.03786 0.04258 0.08578 0.08946 0.09197 0.10519 0.10554 0.11006 0.11739 0.11958 0.12921 0.13356 0.13702 0.13940 0.14963 0.15758 0.15995 0.18367 0.20966 0.23977 0.27342 0.30403 0.32154 0.34303 0.34952 0.35761 0.35966 0.36450 0.37322 0.38444 0.39249 0.39486 0.39999 0.41402 0.44202 0.44764 0.45650 0.49072 0.49650 0.50368 0.55499 0.55585 0.55835 0.56510 0.62393 0.63620 0.65299 0.65319 0.69535 0.70490 0.71006 0.76356 0.76500 0.76895 0.82444 0.83945 0.84190 0.84863 0.86923 0.88397 0.89358 0.89651 0.89743 0.90884 0.92088 0.97376 0.97610 1.00498 1.07381 1.15564 1.18224 1.24012 1.24108 1.26156 1.27392 1.28941 1.31188 1.32090 1.36025 1.36164 1.36975 1.37668 1.38173 1.38464 1.39119 1.41525 1.42587 1.43304 1.43323 1.43710 1.46470 1.48478 1.49093 1.49932 1.53582 1.62902 1.62976 1.63878 1.68470 1.69707 1.70273 1.72828 1.73943 1.81823 1.81976 1.82589 1.82919 1.86684 1.87783 1.90865 1.91749 1.92041 1.93998 1.94249 1.95124 1.97498 1.98556 1.98801 2.00668 2.02085 2.06162 2.06288 2.07669 2.08053 2.08189 2.10221 2.14189 2.16349 2.17154 2.18271 2.18653 2.19443 2.22231 2.25234 2.26197 2.28014 2.32561 2.38910 2.39647 2.51756 2.53836 2.54794 2.65733 2.66690 2.70670 2.75926 2.76063 2.79962 2.82094 2.85793 2.95211 2.95982 2.98648 3.26693 3.30688 3.50253 3.54068 3.57351 3.62416 3.62770 3.64913 3.71961 3.88332 3.92333 3.93901 3.94013 4.19401 4.23490 4.35432 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0079 0.0173 0.9998 0.9694 0.2453 0.0035 -0.2452 0.9693 -0.0187 -0.0106 -2.0E-4 0.0108 -1.42 -0.023 1.443 -0.507 -0.008 0.515 -0.474 -0.008 0.481 1 C 13 -0.0232 0.02 0.9995 0.7981 0.6025 0.0065 -0.6021 0.7979 -0.0299 -0.0329 0.0132 0.0197 -4.414 1.773 2.641 -1.575 0.633 0.942 -1.472 0.591 0.881 2 C 13 0.7508 0.6604 -0.0101 -0.6605 0.7508 -0.0085 0.002 0.013 0.9999 -0.1705 -0.1611 0.3316 -22.883 -21.614 44.498 -8.165 -7.712 15.878 -7.633 -7.21 14.843 3 C 13 0.7508 -0.6604 -0.0101 0.6605 0.7508 0.0085 0.002 -0.013 0.9999 -0.1705 -0.1611 0.3316 -22.884 -21.614 44.498 -8.165 -7.712 15.878 -7.633 -7.21 14.843 4 C 13 -0.0236 -0.0202 0.9995 0.7981 -0.6025 0.0067 0.6021 0.7978 0.0303 -0.0329 0.0132 0.0197 -4.413 1.772 2.641 -1.575 0.632 0.942 -1.472 0.591 0.881 5 C 13 -0.0083 -0.017 0.9998 0.9694 -0.2453 0.0038 0.2452 0.9693 0.0185 -0.0106 -2.0E-4 0.0108 -1.419 -0.023 1.443 -0.506 -0.008 0.515 -0.473 -0.008 0.481 6 C 13 -0.1523 0.9883 0.0031 0.9883 0.1523 1.0E-4 4.0E-4 -0.0031 1.0 -0.1633 -0.1583 0.3215 -21.908 -21.236 43.144 -7.817 -7.578 15.395 -7.308 -7.084 14.391 7 C 13 -0.461 0.8873 -0.0133 0.8873 0.4611 0.0042 -0.0099 0.0099 0.9999 -0.0492 -0.0422 0.0914 -6.609 -5.661 12.27 -2.358 -2.02 4.378 -2.204 -1.888 4.093 8 C 13 0.1464 0.9818 -0.1211 0.989 -0.1476 -9.0E-4 0.0187 0.1196 0.9926 -0.0078 -0.003 0.0108 -1.05 -0.397 1.446 -0.375 -0.142 0.516 -0.35 -0.132 0.482 9 C 13 -0.1464 0.9818 0.1211 0.989 0.1477 -0.0011 0.019 -0.1196 0.9926 -0.0078 -0.003 0.0108 -1.05 -0.397 1.447 -0.375 -0.142 0.516 -0.35 -0.132 0.483 10 C 13 0.461 0.8873 0.0132 0.8873 -0.4611 0.0042 -0.0098 -0.0098 0.9999 -0.0492 -0.0422 0.0914 -6.608 -5.661 12.269 -2.358 -2.02 4.378 -2.204 -1.888 4.093 11 C 13 0.1523 0.9883 -0.0031 0.9883 -0.1523 2.0E-4 3.0E-4 0.0031 1.0 -0.1633 -0.1583 0.3215 -21.908 -21.236 43.144 -7.817 -7.578 15.395 -7.308 -7.084 14.391 12 C 13 0.9088 0.4171 0.0056 -0.0048 -0.003 1.0 -0.4171 0.9089 7.0E-4 -0.0052 -0.003 0.0083 -2.8 -1.627 4.427 -0.999 -0.581 1.58 -0.934 -0.543 1.477 13 H 1 0.7769 0.6292 -0.0234 0.0184 0.0145 0.9997 -0.6294 0.7771 3.0E-4 -0.0043 -0.0025 0.0068 -2.29 -1.357 3.648 -0.817 -0.484 1.302 -0.764 -0.453 1.217 14 H 1 0.7769 -0.6292 -0.0236 0.0185 -0.0147 0.9997 0.6294 0.7771 -2.0E-4 -0.0043 -0.0025 0.0068 -2.29 -1.357 3.648 -0.817 -0.484 1.302 -0.764 -0.453 1.217 15 H 1 0.9088 -0.4171 0.0053 -0.0045 0.0029 1.0 0.4171 0.9089 -7.0E-4 -0.0052 -0.003 0.0083 -2.8 -1.627 4.427 -0.999 -0.581 1.58 -0.934 -0.543 1.477 16 H 1 0.4593 0.8883 0.0013 0.0024 -0.0027 1.0 0.8883 -0.4593 -0.0034 -0.0201 -0.004 0.0241 -10.75 -2.135 12.885 -3.836 -0.762 4.598 -3.586 -0.712 4.298 17 H 1 0.9696 -0.2445 0.0055 -0.0037 0.0079 1.0 0.2445 0.9696 -0.0068 -0.0069 -0.0041 0.011 -3.672 -2.177 5.849 -1.31 -0.777 2.087 -1.225 -0.726 1.951 18 H 1 0.9696 0.2445 0.0055 -0.0037 -0.0078 1.0 -0.2445 0.9696 0.0066 -0.0069 -0.0041 0.011 -3.672 -2.177 5.849 -1.31 -0.777 2.087 -1.225 -0.726 1.951 19 H 1 -0.4593 0.8883 -0.0014 0.0023 0.0027 1.0 0.8883 0.4593 -0.0033 -0.0201 -0.004 0.0241 -10.75 -2.135 12.885 -3.836 -0.762 4.598 -3.586 -0.712 4.298 20 H 1 -7.0E-4 1.0E-4 1.0 -0.0 1.0 -1.0E-4 1.0 0.0 7.0E-4 -0.3142 0.1498 0.1644 -12.119 5.778 6.341 -4.324 2.062 2.263 -4.042 1.927 2.115 21 N 14 -0.0000 -0.3133 0.0001 0.3133 76.6888 -36.8676 -71.7544 -0.0000 0.0136 0.0002 87.3332 -26.2232 -61.1100 -0.0000 0.0136 0.0002 0.0000 -0.6611 0.0000 0.0000 -5.8080 -0.0026 -0.0000 -0.2980 0.0017 0.1027 -372.6067 -471.4667 -66.5601 -0.0002 0.3452 -0.0001 0.0015 0.0079 0.0001 -222.1239 -465.9165 -121.0537 0.0005 0.0738 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -570.2298588 0.819538 0. 0.752025 8.473E-12 1.206E-4 43.246144,2.1868689,-45.4330129,36.8848716,0.2151546,0.0013939 C01 [X(C12H8N2)] -0.0624684 0.1062646 -0.0004782 0.000165742 0.000061987 -0.000044649 0.000116029 -0.000210117 -0.000084852 -0.000377715 0.000084275 0.000042159 0.000110460 0.000369939 -0.000051894 0.000127405 -0.000202519 0.000088061 -0.000135235 -0.000114188 0.000045720 -0.000006800 0.000207944 0.000006555 -0.000192361 -0.000087604 0.000011880 0.000291117 -0.000037361 -0.000185885 -0.000109421 -0.000271625 0.000192782 0.000169106 0.000125465 -0.000014378 -0.000177879 0.000107111 -0.000008226 -0.000030657 0.000036256 0.000007132 -0.000046586 0.000004335 0.000024203 0.000019058 0.000042593 -0.000027227 -0.000016933 0.000044405 -0.000006925 0.000023252 -0.000063624 -0.000037035 0.000076156 0.000023279 0.000044881 -0.000057020 -0.000055547 -0.000046272 0.000044231 -0.000051085 0.000038412 0.000018904 -0.000032204 0.000005413 -0.000010853 0.000018285 0.000000148 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6528,1.6769,-.0028;.962,.4492,-.0021;-.4837,.4382,-.0047;-2.4584,-.7227,-.0112;-3.1711,-1.9805,-.0077;-4.5798,-1.987,-.0129;-5.2984,-.7679,-.0207;-4.6118,.5125,-.0227;-3.2052,.5439,-.0189;-1.2272,1.7068,-.0092;-.5157,2.9205,-.011;.937,2.8977,-.0068;2.7426,1.6887,.0001;1.4923,-.5043,.0016;-2.5959,-2.9076,-.0022;-5.1201,-2.9335,-.0114;-6.3895,-.778,-.0251;-5.1789,1.4449,-.0263;-1.0545,3.8695,-.0164;1.4765,3.8462,-.007;-1.1146,-.7485,-.005;-2.5715,1.7298,-.0169; Gaussian 16 GINC-CIBELES03 ZGHIDA phenazine.q3.m2 EM64L-G16RevB.01 60 C1[X(C12H8N2)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6528,1.6769,-.0028;.962,.4492,-.0021;-.4837,.4382,-.0046;-2.4584,-.7227,-.0112;-3.1711,-1.9805,-.0077;-4.5798,-1.987,-.0129;-5.2984,-.7679,-.0207;-4.6118,.5125,-.0227;-3.2052,.5439,-.0189;-1.2272,1.7068,-.0092;-.5157,2.9205,-.011;.937,2.8977,-.0068;2.7426,1.6887,.0001;1.4923,-.5043,.0016;-2.5959,-2.9076,-.0022;-5.1201,-2.9335,-.0114;-6.3895,-.778,-.0251;-5.1789,1.4449,-.0263;-1.0545,3.8695,-.0164;1.4765,3.8462,-.007;-1.1146,-.7485,-.005;-2.5715,1.7298,-.0169; phenazine.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 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.4087 1.4152 1.0899 1.4457 1.091 1.4704 1.344 1.4457 1.4704 1.344 1.4087 1.091 1.4152 1.0899 1.4529 1.0911 1.4069 1.0913 1.3446 1.4069 1.3446 1.4529 1.0913 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.2551 119.9858 119.7591 119.7995 121.5536 118.6468 119.939 118.4357 121.6252 119.939 118.4356 121.6253 119.7996 118.6468 121.5536 120.2551 119.9858 119.7592 121.2782 119.9862 118.7356 119.4834 120.4872 120.0294 119.2447 121.3578 119.397 119.2447 121.3578 119.397 119.4835 120.0293 120.4872 121.2782 119.9862 118.7356 116.8999 117.1338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 20 -0.0346 -179.9595 179.9369 0.012 -0.0386 179.9762 179.9899 0.0047 0.0526 179.9446 179.9797 -0.1283 0.003 179.7354 -179.8855 -0.1531 -179.8204 0.0697 0.0571 179.9857 179.9512 -0.1202 0.0042 179.7334 -179.8864 -0.1572 -179.8165 0.0757 -0.0401 179.9325 -179.9665 0.006 -0.0378 179.9773 179.9897 0.0047 0.0993 -179.8551 -179.9156 0.13 -0.0802 -179.8147 179.8745 0.1399 0.0733 179.8021 -0.0743 179.8791 -179.8121 0.1414 0.0714 179.8034 0.0943 -179.9203 -179.8589 0.1264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01233 0.00423 0.00660 0.00918 0.00938 0.01158 0.01204 0.01972 0.02283 0.02400 0.02414 0.02437 0.02552 0.02588 0.02628 0.02636 0.02697 0.02902 0.03169 0.09995 0.10869 0.11370 0.11428 0.11753 0.12195 0.12587 0.12605 0.15208 0.17850 0.17979 0.18273 0.18608 0.19215 0.19676 0.20977 0.22316 0.22341 0.23484 0.25530 0.29328 0.30792 0.30854 0.32280 0.35517 0.35536 0.35558 0.35577 0.35584 0.35622 0.35733 0.35758 0.36071 0.36604 0.39112 0.42639 0.43655 0.46886 0.47488 0.55971 0.56020 Angle between quadratic step and forces= 64.12 degrees. 1 2 3 0.00131369 0.00000227 0.00000000 0.00000137 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66208 2.67429 2.05955 2.73201 2.06178 2.77868 2.53976 2.73201 2.77868 2.53976 2.66208 2.06178 2.67429 2.05955 2.74555 2.06192 2.65870 2.06226 2.54086 2.65870 2.54086 2.74555 2.06226 2.06192 2.09885 2.09415 2.09019 2.09090 2.12151 2.07078 2.09333 2.06709 2.12276 2.09333 2.06709 2.12276 2.09090 2.07078 2.12151 2.09885 2.09415 2.09019 2.11670 2.09415 2.07233 2.08538 2.10290 2.09491 2.08121 2.11809 2.08387 2.08121 2.11809 2.08387 2.08538 2.09491 2.10290 2.11670 2.09415 2.07233 2.04029 2.04437 -0.00060 -3.14089 3.14049 0.00021 -0.00067 3.14118 3.14142 0.00008 0.00092 3.14063 3.14124 -0.00224 0.00005 3.13698 -3.13959 -0.00267 -3.13846 0.00122 0.00100 3.14134 3.14074 -0.00210 0.00007 3.13694 -3.13961 -0.00274 -3.13839 0.00132 -0.00070 3.14041 -3.14101 0.00011 -0.00066 3.14120 3.14141 0.00008 0.00173 -3.13906 -3.14012 0.00227 -0.00140 -3.13836 3.13940 0.00244 0.00128 3.13814 -0.00130 3.13948 -3.13831 0.00247 0.00125 3.13816 0.00165 -3.14020 -3.13913 0.00221 0.00017 0.00008 -0.00003 0.00014 -0.00003 -0.00013 -0.00015 0.00014 -0.00013 -0.00015 0.00017 -0.00003 0.00008 -0.00003 -0.00007 -0.00002 0.00008 -0.00002 -0.00013 0.00008 -0.00013 -0.00007 -0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00005 0.00007 -0.00001 0.00002 -0.00009 0.00007 0.00002 -0.00009 0.00007 -0.00005 -0.00001 0.00007 -0.00003 0.00005 -0.00003 0.00001 -0.00007 0.00006 0.00002 0.00007 -0.00009 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00002 -0.00009 0.00007 0.00001 -0.00007 0.00006 -0.00013 -0.00011 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00005 0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00004 0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00004 0.00003 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00016 -0.00009 0.00067 -0.00008 -0.00073 -0.00023 0.00067 -0.00073 -0.00023 0.00035 -0.00008 0.00016 -0.00009 -0.00033 -0.00006 0.00037 -0.00005 -0.00021 0.00037 -0.00021 -0.00033 -0.00005 -0.00006 -0.00009 0.00034 -0.00025 -0.00018 0.00049 -0.00031 0.00010 -0.00036 0.00026 0.00009 -0.00035 0.00026 -0.00018 -0.00031 0.00049 -0.00009 0.00034 -0.00025 0.00005 -0.00061 0.00055 0.00009 0.00071 -0.00081 0.00003 0.00019 -0.00023 0.00003 0.00019 -0.00023 0.00009 -0.00080 0.00071 0.00005 -0.00061 0.00055 -0.00048 -0.00042 -0.00050 0.00093 -0.00126 0.00017 -0.00112 -0.00095 -0.00037 -0.00019 0.00107 -0.00061 -0.00032 -0.00200 -0.00000 -0.00427 0.00173 -0.00254 0.00293 0.00123 0.00099 -0.00043 -0.00073 -0.00214 -0.00003 -0.00424 0.00174 -0.00247 0.00286 0.00112 -0.00040 -0.00118 0.00105 0.00028 -0.00114 -0.00097 -0.00036 -0.00019 0.00210 0.00302 0.00193 0.00286 -0.00147 0.00265 -0.00239 0.00173 0.00115 -0.00307 -0.00158 -0.00248 0.00261 0.00171 0.00118 -0.00309 0.00219 0.00201 0.00309 0.00292 0.00035 0.00016 -0.00009 0.00067 -0.00008 -0.00073 -0.00023 0.00067 -0.00073 -0.00023 0.00035 -0.00008 0.00016 -0.00009 -0.00033 -0.00006 0.00037 -0.00005 -0.00021 0.00037 -0.00021 -0.00033 -0.00005 -0.00006 -0.00009 0.00034 -0.00025 -0.00018 0.00049 -0.00031 0.00010 -0.00036 0.00026 0.00010 -0.00036 0.00026 -0.00018 -0.00031 0.00049 -0.00009 0.00034 -0.00025 0.00005 -0.00061 0.00055 0.00009 0.00071 -0.00081 0.00003 0.00018 -0.00023 0.00003 0.00018 -0.00023 0.00009 -0.00080 0.00071 0.00005 -0.00061 0.00055 -0.00048 -0.00041 -0.00050 0.00093 -0.00126 0.00017 -0.00112 -0.00095 -0.00037 -0.00019 0.00107 -0.00061 -0.00032 -0.00200 -0.00000 -0.00427 0.00173 -0.00254 0.00293 0.00123 0.00099 -0.00043 -0.00073 -0.00214 -0.00003 -0.00424 0.00175 -0.00247 0.00286 0.00112 -0.00040 -0.00118 0.00105 0.00028 -0.00114 -0.00097 -0.00036 -0.00019 0.00210 0.00302 0.00193 0.00286 -0.00147 0.00265 -0.00239 0.00173 0.00115 -0.00307 -0.00158 -0.00247 0.00261 0.00171 0.00118 -0.00309 0.00219 0.00201 0.00309 0.00292 2.66243 2.67445 2.05945 2.73268 2.06170 2.77795 2.53953 2.73268 2.77795 2.53953 2.66243 2.06170 2.67445 2.05945 2.74522 2.06185 2.65907 2.06222 2.54065 2.65907 2.54065 2.74522 2.06222 2.06185 2.09875 2.09448 2.08995 2.09072 2.12200 2.07047 2.09343 2.06674 2.12302 2.09343 2.06674 2.12302 2.09072 2.07047 2.12200 2.09875 2.09448 2.08995 2.11676 2.09355 2.07288 2.08547 2.10361 2.09410 2.08124 2.11828 2.08364 2.08124 2.11828 2.08364 2.08547 2.09410 2.10361 2.11676 2.09355 2.07288 2.03981 2.04396 -0.00110 -3.13995 3.13923 0.00038 -0.00180 3.14023 3.14105 -0.00011 0.00198 3.14002 3.14092 -0.00424 0.00005 3.13270 -3.13786 -0.00521 -3.13552 0.00244 0.00198 3.14092 3.14002 -0.00424 0.00005 3.13270 -3.13786 -0.00521 -3.13553 0.00244 -0.00110 3.13923 -3.13995 0.00038 -0.00180 3.14023 3.14105 -0.00011 0.00383 -3.13604 -3.13819 0.00513 -0.00287 -3.13570 3.13701 0.00418 0.00243 3.13507 -0.00287 3.13701 -3.13570 0.00418 0.00243 3.13507 0.00383 -3.13819 -3.13604 0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000060 0.004842 0.001314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.590101e-06 6-31G(d,p) (6D, 7F) 250 A 250 A 250 448 250 46 45 771.3147171801 22 22 22 1.00e+00 60 F 0.000000 1.408714 0.000000 2.469581 1.445719 0.000000 4.760193 3.615545 2.290636 0.000000 6.053603 4.794335 3.615545 1.445720 0.000000 7.229706 6.053602 4.760193 2.469581 1.408713 0.000000 7.368577 6.377620 4.963498 2.840406 2.448697 1.415174 0.000000 6.371847 5.574145 4.128780 2.482517 2.879389 2.499719 1.452883 0.000000 4.988344 4.168291 2.723596 1.470413 2.524699 2.880120 2.470302 1.406923 0.000000 2.880119 2.524699 1.470414 2.723596 4.168292 4.988345 4.764316 3.589109 2.294500 0.000000 2.499717 2.879389 2.482518 4.128780 5.574145 6.371848 6.039775 4.751489 3.589109 1.406923 0.000000 1.415174 2.448698 2.840407 4.963498 6.377620 7.368577 7.233105 6.039774 4.764315 2.470301 1.452881 0.000000 1.089866 2.169547 3.460138 5.732772 6.959490 8.193143 8.407878 7.447820 6.056952 3.969807 3.483285 2.172931 0.000000 2.187108 1.091047 2.189264 3.956725 4.891463 6.250491 6.795854 6.188221 4.813077 3.504945 3.970048 3.447076 2.524393 0.000000 6.250491 4.891462 3.956724 2.189264 1.091046 2.187107 3.447075 3.970048 3.504945 4.813077 6.188221 6.795854 7.044519 4.742268 0.000000 8.193143 6.959489 5.732771 3.460137 2.169546 1.089866 2.172932 3.483287 3.969808 6.056952 7.447821 8.407877 9.120674 7.044518 2.524392 0.000000 8.408599 7.453213 6.029741 3.931508 3.435731 2.176405 1.091119 2.196749 3.447783 5.729174 6.941247 8.196912 9.459353 7.886564 4.350500 2.501467 0.000000 6.835601 6.221095 4.801932 3.478448 3.970491 3.483795 2.215996 1.091303 2.169590 3.960369 4.891134 6.286137 7.925216 6.950148 5.061267 4.378768 2.531180 0.000000 3.483794 3.970491 3.478449 4.801931 6.221095 6.835600 6.286137 4.891132 3.960368 2.169589 1.091303 2.215995 4.378767 5.061268 6.950146 7.925215 7.075371 4.784236 0.000000 2.176405 3.435733 3.931509 6.029741 7.453214 8.408599 8.196912 6.941245 5.729173 3.447782 2.196747 1.091120 2.501466 4.350501 7.886564 9.459353 9.124550 7.075371 2.531179 0.000000 3.679814 2.397250 1.343981 1.343981 2.397250 3.679814 4.183824 3.717547 2.457822 2.457823 3.717547 4.183825 4.562683 2.618373 2.618372 4.562682 5.274934 4.618341 4.618340 5.274935 0.000000 4.224657 3.758472 2.455122 2.455121 3.758473 4.224659 3.697882 2.375795 1.344565 1.344565 2.375795 3.697881 5.314286 4.637515 4.637515 5.314288 4.567924 2.622861 2.622859 4.567922 2.874834 0.000000 C12H8N2(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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6149,.7317,-.0014;-2.3972,1.4401,-.0015;-1.1453,.7169,.0012;1.1453,.7169,-.0012;2.3972,1.44,.0015;3.6149,.7317,.0014;3.6166,-.6834,-.0005;2.3757,-1.4393,-.0016;1.1472,-.7535,-.0028;-1.1472,-.7535,.0028;-2.3757,-1.4393,.0016;-3.6166,-.6834,.0005;-4.5603,1.2738,-.0024;-2.3711,2.5308,-.0023;2.3711,2.5308,.0024;4.5603,1.2738,.0023;4.5623,-1.2276,-.001;2.3921,-2.5304,-.0007;-2.3921,-2.5304,.0008;-4.5623,-1.2276,.0009;0,1.4201,0;0,-1.4547,0; 2.1100902 0.4720068 0.3857243 1 -570.229858769 0.8195 0.8195 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=993063659. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.70D-14 1.45D-09 XBig12= 5.78D+03 4.63D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.70D-14 1.45D-09 XBig12= 1.02D+03 5.41D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 4.85D+01 1.85D+00. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 6.82D-01 1.69D-01. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 3.43D-03 1.19D-02. 66 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 1.89D-05 6.76D-04. 57 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 8.36D-08 4.23D-05. 27 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 2.05D-10 2.00D-06. 3 vectors produced by pass 8 Test12= 2.70D-14 1.45D-09 XBig12= 8.47D-13 7.68D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.45D-09 XBig12= 3.40D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 485 with 69 vectors. Isotropic polarizability for W= 0.000000 156.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.478 0.000 133.511 -0.065 0.000 42.510 1097.555 -0.000 289.705 0.175 0.000 70.230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 -0.00494 -0.00822 0.03369 0.03369 -0.00822 -0.00494 0.02966 0.00440 -0.00613 -0.00613 0.00440 0.02966 -0.00008 0.00031 0.00031 -0.00008 -0.00471 -0.00148 -0.00148 -0.00471 -0.02438 -0.00000 -5.55739 -9.23791 37.87521 37.87521 -9.23753 -5.55702 33.33860 4.94872 -6.89618 -6.89595 4.94799 33.33879 -0.37237 1.39570 1.39541 -0.37265 -21.04458 -6.60621 -6.60582 -21.04461 -7.87653 -0.00146 -1.98302 -3.29632 13.51482 13.51482 -3.29618 -1.98288 11.89604 1.76583 -2.46073 -2.46065 1.76557 11.89611 -0.13287 0.49802 0.49792 -0.13297 -7.50923 -2.35726 -2.35712 -7.50924 -2.81054 -0.00052 -1.85375 -3.08144 12.63381 12.63381 -3.08131 -1.85362 11.12056 1.65072 -2.30032 -2.30024 1.65047 11.12062 -0.12421 0.46556 0.46546 -0.12430 -7.01972 -2.20360 -2.20347 -7.01973 -2.62733 -0.00049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000484 0.015530 -0.166401 -0.166401 0.015529 0.000482 -0.158370 -0.043675 -0.003055 -0.003055 -0.043672 -0.158370 -0.002892 0.000116 0.000116 -0.002891 0.014805 -0.005816 -0.005816 0.014805 0.164406 -0.008270 0.010088 0.017311 -0.165112 -0.165113 0.017309 0.010086 -0.163140 -0.047734 -0.007452 -0.007452 -0.047731 -0.163140 0.005941 0.002428 0.002429 0.005941 -0.010803 0.009895 0.009894 -0.010803 0.149821 -0.013282 -0.010573 -0.032841 0.331513 0.331514 -0.032837 -0.010569 0.321510 0.091410 0.010506 0.010507 0.091403 0.321510 -0.003049 -0.002545 -0.002545 -0.003049 -0.004001 -0.004079 -0.004079 -0.004001 -0.314227 0.021552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002595 -0.003087 -0.004678 0.004678 0.003087 0.002595 0.000753 0.002876 -0.000669 0.000669 -0.002877 -0.000753 -0.005135 -0.005443 0.005443 0.005135 -0.018072 0.004230 -0.004230 0.018072 0.000000 -0.000000 0.000133 0.001188 0.001064 0.001032 0.001206 0.000135 0.000182 -0.001360 0.000342 0.000345 -0.001353 0.000151 -0.000015 0.000030 0.000031 -0.000014 -0.000094 -0.000040 -0.000039 -0.000093 0.000329 0.000534 -0.000378 -0.001074 0.006480 -0.006482 0.001085 0.000372 -0.001506 0.001403 0.002209 -0.002209 -0.001386 0.001511 0.000002 0.000028 -0.000028 -0.000002 0.000025 -0.000095 0.000093 -0.000023 -0.000050 -0.000032 PT3493S 2020-02-17T16:43:12.000 -14.88074 -14.87601 -10.77617 -10.77617 -10.75396 -10.75396 -10.74628 -10.74628 -10.74040 -10.74040 -10.73877 -10.73877 -10.71638 -10.71638 -1.50188 -1.43567 -1.37895 -1.34520 -1.28134 -1.27077 -1.24519 -1.19697 -1.15347 -1.12087 -1.10522 -1.06662 -1.06156 -1.00329 -0.99074 -0.96778 -0.96679 -0.95061 -0.93759 -0.93758 -0.93285 -0.87875 -0.87778 -0.87388 -0.86177 -0.85975 -0.85411 -0.82164 -0.81400 -0.77229 -0.75987 -0.75522 -0.68846 -0.60351 -0.54039 -0.51221 -0.49357 -0.45709 -0.37436 -0.34278 -0.33111 -0.32066 -0.29666 -0.29593 -0.28795 -0.27442 -0.26991 -0.26285 -0.25095 -0.23828 -0.23083 -0.22081 -0.20783 -0.18222 -0.18183 -0.16479 -0.15623 -0.12468 -0.11914 -0.06631 -0.04039 0.00316 0.00749 0.01548 0.02023 0.02555 0.02740 0.03047 0.03891 0.08318 0.08367 0.08791 0.10298 0.10385 0.10916 0.11422 0.11584 0.12663 0.13056 0.13385 0.13861 0.13994 0.15182 0.15896 0.17791 0.20082 0.23370 0.26864 0.30362 0.32466 0.33643 0.34866 0.35697 0.35812 0.36405 0.37245 0.38289 0.39134 0.39264 0.39943 0.41170 0.44050 0.44638 0.45685 0.49041 0.49493 0.50242 0.55228 0.55422 0.55659 0.56179 0.62115 0.63399 0.65102 0.65164 0.68748 0.70214 0.70293 0.75820 0.76295 0.76816 0.81901 0.83257 0.83847 0.84554 0.86631 0.87545 0.88774 0.88936 0.89254 0.90599 0.91797 0.96743 0.97368 1.00233 1.07275 1.14741 1.18043 1.23575 1.23630 1.25815 1.27039 1.28841 1.31113 1.32068 1.35985 1.36054 1.36613 1.36939 1.37867 1.38043 1.38916 1.41331 1.42486 1.42692 1.43051 1.43069 1.46211 1.47975 1.48659 1.49219 1.52987 1.62030 1.62483 1.63446 1.68381 1.68547 1.69269 1.72795 1.73623 1.81283 1.81661 1.82520 1.82773 1.86472 1.87753 1.90472 1.91544 1.91821 1.93812 1.94010 1.94784 1.97376 1.98404 1.98524 2.00278 2.01411 2.06065 2.06079 2.07179 2.07819 2.07965 2.09824 2.13659 2.16100 2.16698 2.18192 2.18682 2.18996 2.21865 2.24803 2.25847 2.27747 2.32449 2.38748 2.39595 2.51713 2.53763 2.54458 2.65401 2.66547 2.70453 2.75881 2.76018 2.79890 2.82050 2.85695 2.95165 2.95935 2.98539 3.26563 3.30559 3.50353 3.53613 3.56926 3.61659 3.62554 3.64893 3.71590 3.87989 3.91691 3.93578 3.93833 4.19469 4.23096 4.35038 -14.88057 -14.87926 -10.77180 -10.77180 -10.75401 -10.75401 -10.74523 -10.74523 -10.73936 -10.73936 -10.73624 -10.73623 -10.71662 -10.71662 -1.50060 -1.43666 -1.37298 -1.34018 -1.27848 -1.26137 -1.24270 -1.19091 -1.14961 -1.11812 -1.10146 -1.06297 -1.06004 -1.00149 -0.98866 -0.96588 -0.96433 -0.94040 -0.93655 -0.93625 -0.93111 -0.87735 -0.87243 -0.86037 -0.85870 -0.85803 -0.85250 -0.81514 -0.80295 -0.76050 -0.75574 -0.70303 -0.68116 -0.59431 -0.51522 -0.50417 -0.48425 -0.44468 -0.36053 -0.34151 -0.33031 -0.30851 -0.29531 -0.29088 -0.28660 -0.27208 -0.26420 -0.26161 -0.24905 -0.23368 -0.22591 -0.21928 -0.20667 -0.18034 -0.17950 -0.16351 -0.15395 -0.12147 -0.11575 -0.06363 -0.03709 0.00908 0.01196 0.01693 0.02199 0.02908 0.03026 0.03786 0.04258 0.08578 0.08946 0.09197 0.10519 0.10554 0.11006 0.11739 0.11958 0.12921 0.13356 0.13702 0.13940 0.14963 0.15758 0.15995 0.18367 0.20966 0.23977 0.27342 0.30403 0.32154 0.34303 0.34952 0.35761 0.35966 0.36450 0.37322 0.38444 0.39249 0.39486 0.39999 0.41402 0.44202 0.44764 0.45650 0.49072 0.49650 0.50368 0.55499 0.55585 0.55835 0.56510 0.62393 0.63620 0.65299 0.65319 0.69535 0.70490 0.71006 0.76356 0.76500 0.76895 0.82444 0.83945 0.84190 0.84863 0.86923 0.88397 0.89358 0.89651 0.89743 0.90884 0.92088 0.97376 0.97610 1.00498 1.07381 1.15564 1.18224 1.24012 1.24108 1.26156 1.27392 1.28941 1.31188 1.32090 1.36025 1.36164 1.36975 1.37668 1.38173 1.38464 1.39119 1.41525 1.42587 1.43304 1.43323 1.43710 1.46470 1.48478 1.49093 1.49932 1.53582 1.62902 1.62976 1.63878 1.68470 1.69707 1.70273 1.72828 1.73943 1.81823 1.81976 1.82589 1.82919 1.86684 1.87783 1.90865 1.91749 1.92041 1.93998 1.94249 1.95124 1.97498 1.98556 1.98801 2.00668 2.02085 2.06162 2.06288 2.07669 2.08053 2.08189 2.10221 2.14189 2.16349 2.17154 2.18271 2.18653 2.19443 2.22231 2.25234 2.26197 2.28014 2.32561 2.38910 2.39647 2.51756 2.53836 2.54794 2.65733 2.66690 2.70670 2.75926 2.76063 2.79962 2.82094 2.85793 2.95211 2.95982 2.98648 3.26693 3.30688 3.50253 3.54068 3.57351 3.62416 3.62770 3.64913 3.71961 3.88332 3.92333 3.93901 3.94013 4.19401 4.23490 4.35432 2-A. -0.0079 0.0173 0.9998 0.9694 0.2453 0.0035 -0.2452 0.9693 -0.0187 -0.0106 -2.0E-4 0.0108 -1.42 -0.023 1.443 -0.507 -0.008 0.515 -0.474 -0.008 0.481 1 C 13 -0.0232 0.02 0.9995 0.7981 0.6025 0.0065 -0.6021 0.7979 -0.0299 -0.0329 0.0132 0.0197 -4.414 1.773 2.641 -1.575 0.633 0.942 -1.472 0.591 0.881 2 C 13 0.7508 0.6604 -0.0101 -0.6605 0.7508 -0.0085 0.002 0.013 0.9999 -0.1705 -0.1611 0.3316 -22.883 -21.614 44.498 -8.165 -7.712 15.878 -7.633 -7.21 14.843 3 C 13 0.7508 -0.6604 -0.0101 0.6605 0.7508 0.0085 0.002 -0.013 0.9999 -0.1705 -0.1611 0.3316 -22.884 -21.614 44.498 -8.165 -7.712 15.878 -7.633 -7.21 14.843 4 C 13 -0.0236 -0.0202 0.9995 0.7981 -0.6025 0.0067 0.6021 0.7978 0.0303 -0.0329 0.0132 0.0197 -4.413 1.772 2.641 -1.575 0.632 0.942 -1.472 0.591 0.881 5 C 13 -0.0083 -0.017 0.9998 0.9694 -0.2453 0.0038 0.2452 0.9693 0.0185 -0.0106 -2.0E-4 0.0108 -1.419 -0.023 1.443 -0.506 -0.008 0.515 -0.473 -0.008 0.481 6 C 13 -0.1523 0.9883 0.0031 0.9883 0.1523 1.0E-4 4.0E-4 -0.0031 1.0 -0.1633 -0.1583 0.3215 -21.908 -21.236 43.144 -7.817 -7.578 15.395 -7.308 -7.084 14.391 7 C 13 -0.461 0.8873 -0.0133 0.8873 0.4611 0.0042 -0.0099 0.0099 0.9999 -0.0492 -0.0422 0.0914 -6.609 -5.661 12.27 -2.358 -2.02 4.378 -2.204 -1.888 4.093 8 C 13 0.1464 0.9818 -0.1211 0.989 -0.1476 -9.0E-4 0.0187 0.1196 0.9926 -0.0078 -0.003 0.0108 -1.05 -0.397 1.446 -0.375 -0.142 0.516 -0.35 -0.132 0.482 9 C 13 -0.1464 0.9818 0.1211 0.989 0.1477 -0.0011 0.019 -0.1196 0.9926 -0.0078 -0.003 0.0108 -1.05 -0.397 1.447 -0.375 -0.142 0.516 -0.35 -0.132 0.483 10 C 13 0.461 0.8873 0.0132 0.8873 -0.4611 0.0042 -0.0098 -0.0098 0.9999 -0.0492 -0.0422 0.0914 -6.608 -5.661 12.269 -2.358 -2.02 4.378 -2.204 -1.888 4.093 11 C 13 0.1523 0.9883 -0.0031 0.9883 -0.1523 2.0E-4 3.0E-4 0.0031 1.0 -0.1633 -0.1583 0.3215 -21.908 -21.236 43.144 -7.817 -7.578 15.395 -7.308 -7.084 14.391 12 C 13 0.9088 0.4171 0.0056 -0.0048 -0.003 1.0 -0.4171 0.9089 7.0E-4 -0.0052 -0.003 0.0083 -2.8 -1.627 4.427 -0.999 -0.581 1.58 -0.934 -0.543 1.477 13 H 1 0.7769 0.6292 -0.0234 0.0184 0.0145 0.9997 -0.6294 0.7771 3.0E-4 -0.0043 -0.0025 0.0068 -2.29 -1.357 3.648 -0.817 -0.484 1.302 -0.764 -0.453 1.217 14 H 1 0.7769 -0.6292 -0.0236 0.0185 -0.0147 0.9997 0.6294 0.7771 -2.0E-4 -0.0043 -0.0025 0.0068 -2.29 -1.357 3.648 -0.817 -0.484 1.302 -0.764 -0.453 1.217 15 H 1 0.9088 -0.4171 0.0053 -0.0045 0.0029 1.0 0.4171 0.9089 -7.0E-4 -0.0052 -0.003 0.0083 -2.8 -1.627 4.427 -0.999 -0.581 1.58 -0.934 -0.543 1.477 16 H 1 0.4593 0.8883 0.0013 0.0024 -0.0027 1.0 0.8883 -0.4593 -0.0034 -0.0201 -0.004 0.0241 -10.75 -2.135 12.885 -3.836 -0.762 4.598 -3.586 -0.712 4.298 17 H 1 0.9696 -0.2445 0.0055 -0.0037 0.0079 1.0 0.2445 0.9696 -0.0068 -0.0069 -0.0041 0.011 -3.672 -2.177 5.849 -1.31 -0.777 2.087 -1.225 -0.726 1.951 18 H 1 0.9696 0.2445 0.0055 -0.0037 -0.0078 1.0 -0.2445 0.9696 0.0066 -0.0069 -0.0041 0.011 -3.672 -2.177 5.849 -1.31 -0.777 2.087 -1.225 -0.726 1.951 19 H 1 -0.4593 0.8883 -0.0014 0.0023 0.0027 1.0 0.8883 0.4593 -0.0033 -0.0201 -0.004 0.0241 -10.75 -2.135 12.885 -3.836 -0.762 4.598 -3.586 -0.712 4.298 20 H 1 -7.0E-4 1.0E-4 1.0 -0.0 1.0 -1.0E-4 1.0 0.0 7.0E-4 -0.3142 0.1498 0.1644 -12.119 5.778 6.341 -4.324 2.062 2.263 -4.042 1.927 2.115 21 N 14 -308.2428 -2.4688 -0.0006 -0.0003 0.0005 2.3710 3.7895 84.8841 108.0166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -308.2427 84.8839 108.0165 213.4756 218.3823 239.8467 288.6677 309.0318 325.6706 354.5906 441.3238 475.0131 497.7089 560.6679 581.8009 610.2899 638.1755 676.9253 754.7939 760.4338 788.9617 809.8214 887.2507 891.0049 908.7383 908.8130 970.2965 991.6934 1011.2198 1016.5364 1024.5666 1024.9094 1057.7417 1067.6027 1155.7680 1173.1257 1226.6967 1239.1402 1268.8093 1295.4519 1312.0588 1368.8451 1379.9121 1410.6222 1429.8133 1430.4495 1460.7286 1463.1129 1504.1998 1508.2374 1592.4860 1747.9280 3181.8995 3182.1632 3184.5610 3185.2864 3186.0500 3186.6852 3195.6800 3196.7602 5.0807 5.2091 3.5906 2.8481 4.3566 4.7355 2.2493 2.4226 2.7730 7.0617 5.1507 6.1012 8.8368 7.4457 7.9467 2.4976 6.9245 7.1278 1.8255 1.4251 2.2341 6.2777 6.4991 1.6696 1.5668 6.6262 2.5418 2.5920 1.5770 1.5672 1.4875 1.4970 2.0728 2.0736 2.0590 1.4865 2.3505 1.7304 2.7550 1.9326 3.1982 4.0983 2.4903 1.5688 1.8150 5.8389 2.0726 2.4040 4.1241 4.0636 5.6531 8.9762 1.0962 1.0974 1.0959 1.0956 1.0957 1.0954 1.0987 1.0985 0.2844 0.0221 0.0247 0.0765 0.1224 0.1605 0.1104 0.1363 0.1733 0.5231 0.5911 0.8111 1.2897 1.3790 1.5849 0.5481 1.6616 1.9244 0.6127 0.4855 0.8193 2.4256 3.0144 0.7809 0.7623 3.2245 1.4099 1.5019 0.9501 0.9542 0.9200 0.9265 1.3664 1.3925 1.6205 1.2053 2.0840 1.5654 2.6131 1.9109 3.2439 4.5244 2.7938 1.8392 2.1862 7.0392 2.6056 3.0321 5.4978 5.4462 8.4467 16.1580 6.5393 6.5471 6.5483 6.5495 6.5530 6.5539 6.6108 6.6138 0.0461 14.1676 0.0007 0.0012 0.1151 2.6257 0.0963 0.0099 13.3808 0.9026 23.3162 0.0193 39.0600 26.0456 0.0280 0.0000 0.8618 10.4703 64.6078 0.0119 59.5246 158.7161 38.5909 0.0613 0.0364 6.8536 77.2876 12.0993 5.3825 0.0156 0.0003 0.0730 39.7744 27.3044 2.5083 11.0724 196.0906 0.2626 43.6089 5.5191 9.1110 26.7390 35.8668 158.1763 139.9039 123.8405 233.4821 13.0886 6.0687 59.1583 65.0243 2893.8443 15.7817 41.2651 5.4444 24.6865 56.4160 240.0603 291.9603 25.8461 0.00 0.00 0.11 0.00 0.00 0.12 0.00 -0.00 -0.18 -0.00 -0.00 0.18 -0.00 0.00 -0.12 -0.00 0.00 -0.11 0.00 0.00 0.04 -0.00 -0.00 -0.03 -0.00 0.00 0.35 0.00 0.00 -0.35 0.00 -0.00 0.03 -0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.00 0.00 0.28 -0.00 -0.00 -0.48 0.00 -0.00 0.48 -0.00 0.00 -0.28 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.23 -0.00 0.00 -0.01 0.00 -0.00 -0.14 0.00 0.00 -0.14 -0.00 -0.00 -0.01 -0.00 -0.00 0.23 -0.00 -0.00 0.23 0.00 -0.00 0.00 0.00 0.00 -0.15 0.00 -0.00 -0.15 0.00 0.00 0.00 -0.00 0.00 0.23 -0.00 0.00 0.39 -0.00 -0.00 -0.06 -0.00 0.00 -0.06 -0.00 -0.00 0.39 0.00 -0.00 0.40 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.40 -0.00 -0.00 -0.19 0.00 -0.00 -0.20 0.00 -0.00 0.09 0.00 0.00 0.21 -0.00 0.00 0.11 0.00 0.00 -0.11 -0.00 0.00 -0.21 -0.00 -0.00 -0.09 -0.00 -0.00 0.14 0.00 -0.00 0.18 0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.18 0.00 -0.00 -0.14 0.00 -0.00 0.16 -0.00 0.00 0.39 0.00 0.00 -0.39 -0.00 -0.00 -0.16 -0.00 -0.00 0.26 -0.00 -0.00 0.37 0.00 -0.00 -0.37 0.00 -0.00 -0.26 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.07 -0.00 0.00 -0.07 -0.00 0.00 -0.11 -0.00 -0.00 0.10 -0.00 -0.00 0.11 -0.00 -0.00 -0.20 -0.00 0.00 -0.07 0.00 0.00 0.07 0.00 -0.00 0.20 0.00 -0.00 -0.11 0.00 -0.00 -0.27 -0.00 0.00 0.16 0.00 0.00 -0.16 -0.00 -0.00 0.27 -0.00 -0.00 0.36 -0.00 -0.00 -0.44 0.00 -0.00 0.44 0.00 -0.00 -0.36 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.17 0.00 -0.00 -0.09 0.00 -0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.17 -0.00 -0.00 0.17 -0.00 0.00 0.03 -0.00 0.00 -0.08 -0.00 -0.00 -0.08 -0.00 -0.00 0.03 -0.00 0.00 0.17 0.00 -0.00 -0.34 0.00 -0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.34 -0.00 -0.00 0.47 -0.00 0.00 0.02 -0.00 -0.00 0.02 -0.00 0.00 0.47 -0.00 -0.00 0.27 0.00 -0.00 -0.22 0.03 0.18 -0.00 0.11 0.01 0.00 0.02 -0.15 0.00 -0.02 -0.15 -0.00 -0.11 0.01 -0.00 -0.03 0.18 0.00 0.06 0.19 0.00 0.12 0.03 -0.00 0.02 -0.13 -0.00 -0.02 -0.13 0.00 -0.12 0.03 0.00 -0.06 0.19 -0.00 0.09 0.27 -0.01 0.29 0.01 0.01 -0.29 0.01 -0.01 -0.09 0.27 0.01 0.10 0.26 -0.00 0.30 0.03 0.00 -0.30 0.03 -0.00 -0.10 0.26 0.00 -0.00 -0.16 -0.00 0.00 -0.15 0.00 -0.00 0.00 0.07 -0.00 0.00 -0.04 0.00 -0.00 -0.03 0.00 0.00 -0.03 -0.00 -0.00 -0.04 -0.00 -0.00 0.07 0.00 -0.00 -0.09 0.00 0.00 0.14 -0.00 0.00 -0.07 -0.00 -0.00 -0.07 0.00 -0.00 0.14 0.00 0.00 -0.09 -0.00 0.00 0.13 0.00 0.00 -0.20 0.00 -0.00 -0.20 -0.00 -0.00 0.13 0.00 0.00 -0.40 -0.00 0.00 0.48 -0.00 -0.00 0.48 0.00 -0.00 -0.40 -0.00 0.00 0.13 0.00 -0.00 -0.10 -0.00 -0.00 -0.17 -0.00 -0.00 0.11 0.00 -0.00 0.03 -0.00 -0.00 -0.03 0.00 -0.00 -0.11 0.00 -0.00 0.17 0.00 -0.00 -0.12 0.00 0.00 0.04 -0.00 0.00 0.09 0.00 0.00 -0.09 -0.00 0.00 -0.04 -0.00 -0.00 0.12 -0.00 -0.00 -0.37 -0.00 -0.00 0.33 0.00 -0.00 -0.33 0.00 -0.00 0.37 0.00 -0.00 -0.43 -0.00 0.00 0.09 0.00 0.00 -0.09 -0.00 -0.00 0.43 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.12 -0.00 0.00 0.19 0.00 0.00 -0.06 0.00 -0.00 -0.06 -0.00 -0.00 0.19 -0.00 0.00 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.12 0.00 -0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.00 0.00 0.53 -0.00 -0.00 0.53 -0.00 0.00 -0.27 0.00 0.00 0.04 0.00 -0.00 0.26 0.00 0.00 0.26 0.00 -0.00 0.04 0.00 -0.00 -0.12 -0.00 0.00 -0.06 0.30 0.02 -0.00 0.24 0.09 -0.00 0.06 0.05 0.01 -0.06 0.05 -0.01 -0.24 0.09 0.00 -0.30 0.02 0.00 -0.27 -0.03 -0.00 -0.14 -0.09 0.00 -0.05 -0.05 0.00 0.05 -0.05 -0.00 0.14 -0.09 -0.00 0.27 -0.03 0.00 0.27 -0.03 -0.01 0.25 0.09 -0.01 -0.25 0.09 0.01 -0.27 -0.03 0.01 -0.21 0.07 -0.01 -0.15 -0.09 0.01 0.15 -0.09 -0.01 0.21 0.07 0.01 0.00 0.08 -0.00 -0.00 -0.08 -0.00 -0.10 -0.02 0.00 -0.17 0.12 -0.00 -0.06 0.18 0.00 -0.06 -0.18 0.00 -0.17 -0.12 -0.00 -0.10 0.02 0.00 0.10 0.01 0.00 0.16 -0.13 -0.00 0.08 -0.19 0.00 0.08 0.19 0.00 0.16 0.13 -0.00 0.10 -0.01 0.00 -0.18 -0.16 -0.00 -0.30 0.13 -0.01 -0.30 -0.13 -0.01 -0.18 0.16 -0.00 0.18 0.15 -0.00 0.28 -0.14 -0.00 0.28 0.14 -0.00 0.18 -0.15 -0.00 0.03 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.22 -0.00 -0.00 -0.22 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 -0.00 -0.19 0.00 0.00 -0.19 0.00 -0.00 -0.07 0.00 -0.00 0.02 -0.00 -0.00 0.21 -0.00 0.00 0.35 -0.00 -0.00 0.35 -0.00 0.00 0.21 0.00 0.00 0.32 0.00 0.00 0.15 0.00 -0.00 0.15 0.00 -0.00 0.32 0.00 0.00 0.30 0.00 0.00 0.38 -0.14 0.19 -0.00 -0.11 -0.01 0.00 -0.16 -0.18 0.00 -0.16 0.18 0.00 -0.11 0.01 0.00 -0.14 -0.19 -0.00 0.13 -0.21 0.00 0.10 -0.02 -0.00 0.17 0.16 0.00 0.17 -0.16 0.00 0.10 0.02 -0.00 0.13 0.21 0.00 -0.18 0.13 -0.00 0.18 -0.02 -0.00 0.18 0.02 0.00 -0.18 -0.13 -0.00 0.18 -0.12 -0.00 -0.18 -0.02 -0.00 -0.18 0.02 -0.00 0.18 0.12 -0.00 -0.29 0.00 -0.00 0.31 -0.00 -0.00 -0.19 -0.04 0.00 -0.01 -0.26 -0.00 0.18 -0.06 -0.00 0.18 0.06 -0.00 -0.01 0.26 -0.00 -0.19 0.04 0.00 -0.21 -0.03 -0.00 -0.02 -0.26 -0.00 0.14 -0.05 -0.00 0.14 0.05 -0.00 -0.02 0.26 -0.00 -0.21 0.03 -0.00 -0.08 0.16 0.00 -0.00 -0.26 0.00 -0.00 0.26 0.00 -0.08 -0.16 0.00 -0.11 0.16 0.00 0.00 -0.26 0.00 0.00 0.26 0.00 -0.11 -0.16 0.00 0.12 -0.00 0.00 0.10 0.00 0.00 0.08 0.02 -0.00 -0.03 0.24 0.00 -0.18 0.04 -0.01 0.18 0.04 0.01 0.03 0.24 -0.00 -0.08 0.02 0.00 -0.00 -0.07 0.00 0.14 -0.25 -0.00 0.21 -0.02 0.00 -0.21 -0.02 -0.00 -0.14 -0.25 0.00 0.00 -0.07 -0.00 0.01 -0.10 0.02 -0.09 0.24 0.04 0.09 0.24 -0.04 -0.01 -0.10 -0.02 0.11 0.13 -0.01 0.16 -0.25 -0.02 -0.16 -0.25 0.02 -0.11 0.13 0.01 -0.00 -0.25 0.00 -0.00 0.31 0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.02 0.00 -0.01 -0.23 -0.00 -0.01 0.23 0.00 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.11 0.01 0.01 0.11 0.01 0.01 0.01 0.01 0.01 -0.03 -0.00 -0.00 0.27 0.01 -0.00 0.57 -0.01 -0.00 -0.57 0.00 -0.00 -0.27 -0.01 -0.00 -0.18 -0.01 0.01 0.02 0.01 0.01 -0.02 0.01 -0.00 0.18 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.12 -0.07 -0.00 0.14 -0.05 0.00 0.08 0.13 -0.02 -0.08 0.13 0.02 -0.14 -0.05 -0.00 -0.12 -0.07 0.00 0.25 -0.11 0.00 0.22 -0.04 -0.00 0.08 -0.05 -0.01 -0.08 -0.05 0.01 -0.22 -0.04 0.00 -0.25 -0.11 -0.00 0.24 0.12 0.04 -0.00 -0.05 0.06 0.00 -0.05 -0.06 -0.24 0.12 -0.04 0.35 0.05 -0.03 0.19 -0.05 -0.00 -0.19 -0.05 0.00 -0.35 0.05 0.03 -0.00 0.34 -0.00 0.00 -0.03 -0.00 0.13 -0.06 0.00 0.16 -0.19 -0.00 0.06 -0.15 0.01 -0.06 -0.15 -0.01 -0.16 -0.19 0.00 -0.13 -0.06 -0.00 0.08 -0.01 -0.00 -0.03 0.11 -0.00 0.02 0.19 0.01 -0.02 0.19 -0.01 0.03 0.11 0.00 -0.08 -0.01 0.00 0.25 0.13 -0.02 0.24 -0.20 -0.03 -0.24 -0.20 0.03 -0.25 0.13 0.02 0.09 -0.01 0.02 -0.21 0.11 -0.00 0.21 0.11 0.00 -0.09 -0.01 -0.02 -0.00 -0.20 0.00 -0.00 0.39 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.05 -0.00 -0.00 -0.06 -0.00 0.00 -0.06 -0.00 0.00 -0.05 -0.00 -0.00 -0.03 0.00 -0.00 -0.06 0.00 0.00 0.01 -0.00 -0.00 0.13 -0.00 0.00 0.13 0.00 -0.00 0.01 0.00 0.00 -0.06 -0.00 0.00 0.46 0.00 0.00 0.38 0.00 -0.00 0.38 -0.00 -0.00 0.46 0.00 -0.00 0.32 0.00 0.00 0.09 0.00 -0.00 0.09 0.00 0.00 0.32 -0.00 0.00 0.05 -0.00 0.00 -0.11 -0.00 0.00 -0.02 -0.00 -0.00 -0.05 0.00 0.00 0.09 -0.00 0.00 -0.09 0.00 -0.00 0.05 0.00 0.00 0.02 -0.00 0.00 0.07 -0.00 0.00 0.00 -0.00 -0.00 0.04 0.00 -0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.00 0.00 0.43 0.00 -0.00 0.20 -0.00 -0.00 -0.20 0.00 0.00 -0.43 -0.00 -0.00 -0.39 0.00 0.00 -0.33 -0.00 0.00 0.33 0.00 -0.00 0.39 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.00 0.00 0.17 -0.00 -0.00 0.17 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.07 -0.00 -0.00 -0.03 0.00 -0.00 -0.10 0.00 0.00 -0.10 -0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.29 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.29 0.00 -0.00 0.41 -0.00 -0.00 0.44 -0.00 0.00 0.44 0.00 0.00 0.41 -0.00 0.00 -0.11 -0.00 -0.00 0.06 -0.13 0.04 -0.00 -0.10 0.16 -0.00 0.11 0.13 0.00 0.11 -0.13 0.00 -0.10 -0.16 -0.00 -0.13 -0.04 -0.00 -0.11 0.02 -0.00 -0.07 0.18 0.00 0.08 0.15 0.00 0.08 -0.15 0.00 -0.07 -0.18 0.00 -0.11 -0.02 -0.00 -0.18 -0.02 0.01 -0.28 0.18 0.00 -0.28 -0.18 0.00 -0.18 0.02 0.01 -0.15 -0.03 0.01 -0.26 0.20 0.00 -0.26 -0.20 0.00 -0.15 0.03 0.01 0.28 -0.00 -0.00 0.22 0.00 -0.00 -0.13 0.12 0.00 -0.01 -0.20 0.00 0.05 -0.04 -0.00 -0.05 -0.04 0.00 0.01 -0.20 -0.00 0.13 0.12 -0.00 -0.13 0.13 0.00 -0.02 -0.25 0.01 0.04 -0.04 -0.01 -0.04 -0.04 0.01 0.02 -0.25 -0.01 0.13 0.13 -0.00 -0.13 0.15 -0.01 0.18 -0.22 -0.02 -0.18 -0.22 0.02 0.13 0.15 0.01 -0.11 0.18 -0.02 0.17 -0.26 -0.02 -0.17 -0.26 0.02 0.11 0.18 0.02 -0.00 0.27 -0.00 0.00 0.24 0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 0.00 -0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.10 -0.00 -0.00 0.07 -0.00 0.00 0.07 0.00 -0.00 -0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.17 0.00 -0.00 -0.42 0.00 0.00 -0.42 -0.00 -0.00 -0.17 -0.00 0.00 0.19 0.00 0.00 0.48 0.00 -0.00 0.48 -0.00 -0.00 0.19 0.00 0.00 0.02 -0.00 0.00 -0.03 0.01 -0.00 0.01 0.00 0.01 0.08 -0.01 -0.00 -0.04 -0.00 -0.00 0.04 0.00 -0.00 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.00 -0.00 0.10 0.00 0.00 -0.08 0.01 0.00 0.08 0.00 0.01 -0.10 -0.01 -0.01 -0.02 0.01 0.00 -0.14 -0.00 0.01 -0.41 -0.00 -0.00 0.41 0.01 -0.00 0.14 -0.01 -0.00 -0.27 -0.00 -0.00 -0.46 0.01 0.01 0.46 -0.01 -0.00 0.28 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.19 0.08 0.00 -0.05 -0.17 0.01 0.14 -0.02 -0.00 0.14 0.02 0.01 -0.05 0.17 -0.01 -0.19 -0.08 -0.00 0.25 -0.12 0.00 0.03 0.13 0.02 -0.15 0.00 -0.01 -0.15 0.00 0.01 0.03 -0.13 -0.01 0.25 0.12 -0.00 -0.28 -0.05 -0.02 0.03 -0.18 -0.05 0.03 0.18 0.06 -0.28 0.05 0.02 0.32 -0.02 -0.04 -0.10 0.13 -0.07 -0.10 -0.13 0.06 0.32 0.02 0.04 0.18 -0.00 -0.00 -0.22 -0.00 0.00 -0.07 0.13 -0.00 0.05 -0.01 -0.00 -0.06 -0.02 0.00 -0.06 0.02 0.00 0.05 0.01 -0.00 -0.07 -0.13 -0.00 -0.10 0.07 -0.00 0.11 0.10 0.00 -0.00 -0.07 -0.00 -0.00 0.07 -0.00 0.11 -0.10 0.00 -0.10 -0.07 -0.00 0.01 0.29 0.00 0.32 -0.01 0.00 0.32 0.01 0.00 0.01 -0.29 0.00 -0.08 0.11 0.00 0.46 0.12 -0.01 0.46 -0.12 -0.01 -0.08 -0.11 0.00 0.03 0.00 -0.00 -0.02 0.00 0.00 -0.08 0.12 -0.00 0.06 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.00 0.08 0.12 0.00 0.13 -0.08 -0.00 -0.11 -0.09 -0.00 -0.04 0.03 -0.00 0.04 0.03 0.00 0.11 -0.09 0.00 -0.13 -0.08 0.00 -0.01 0.26 0.02 0.30 0.05 -0.00 -0.30 0.05 0.00 0.01 0.26 -0.02 0.11 -0.16 -0.00 -0.47 -0.10 0.02 0.47 -0.10 -0.02 -0.11 -0.16 0.00 0.00 -0.02 -0.00 -0.00 -0.03 0.00 0.00 -0.00 0.03 -0.00 -0.00 0.05 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.11 -0.00 -0.00 0.09 0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.00 0.00 0.09 0.00 -0.00 -0.11 -0.00 -0.00 -0.08 -0.00 -0.00 -0.31 -0.00 0.00 -0.31 -0.00 0.00 -0.08 0.00 -0.00 0.48 -0.00 -0.00 -0.38 -0.00 0.00 -0.38 0.00 -0.00 0.48 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.05 0.00 -0.00 -0.02 -0.00 -0.00 0.02 0.00 0.00 -0.05 -0.00 -0.00 -0.02 0.00 0.00 0.11 0.00 -0.00 -0.10 -0.00 0.00 0.03 0.00 0.00 -0.03 -0.00 -0.00 0.10 -0.00 0.00 -0.11 0.00 -0.00 -0.02 -0.01 0.00 -0.30 0.01 0.00 0.30 -0.00 -0.00 0.02 0.00 0.01 -0.45 0.00 -0.00 0.43 -0.00 -0.00 -0.43 -0.00 0.01 0.45 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.07 0.00 0.00 -0.12 0.00 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 -0.00 0.00 -0.57 0.01 0.00 0.33 -0.01 0.00 -0.33 0.00 0.00 0.57 -0.00 -0.00 -0.20 -0.00 -0.00 -0.09 0.00 -0.00 0.09 0.00 -0.00 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.00 -0.00 0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.08 0.00 0.00 -0.12 0.00 -0.00 0.04 0.00 0.00 0.02 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.02 0.00 0.00 0.04 -0.00 0.00 0.56 -0.00 -0.00 -0.34 -0.00 0.00 -0.34 -0.00 -0.00 0.56 0.00 -0.00 -0.18 -0.00 -0.00 -0.13 -0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.09 -0.03 0.00 -0.08 -0.00 -0.00 0.03 -0.02 0.00 -0.03 -0.02 -0.00 0.08 -0.00 0.00 -0.09 -0.03 -0.00 0.07 0.10 -0.00 -0.06 -0.09 0.00 -0.04 0.04 -0.00 0.04 0.04 0.00 0.06 -0.09 -0.00 -0.07 0.10 0.00 0.12 -0.00 -0.00 -0.36 0.00 0.01 0.36 0.00 -0.01 -0.12 -0.00 0.00 0.26 0.42 0.00 -0.24 -0.10 -0.01 0.24 -0.10 0.01 -0.26 0.42 -0.00 -0.00 -0.01 0.00 0.00 -0.04 0.00 -0.08 -0.01 -0.00 0.06 0.12 0.00 0.02 -0.07 0.00 0.02 0.07 0.00 0.06 -0.12 0.00 -0.08 0.01 -0.00 0.03 0.09 0.00 -0.04 -0.07 -0.00 -0.00 0.04 -0.00 -0.00 -0.04 -0.00 -0.04 0.07 -0.00 0.03 -0.09 0.00 -0.21 -0.20 0.00 0.41 0.12 -0.00 0.41 -0.12 -0.00 -0.21 0.20 0.00 0.19 0.36 -0.00 -0.11 -0.08 0.00 -0.11 0.08 0.00 0.19 -0.36 -0.00 0.01 0.00 -0.00 -0.04 0.00 0.00 0.03 0.06 0.00 -0.01 -0.11 0.00 -0.09 0.12 -0.00 0.09 0.12 0.00 0.01 -0.11 -0.00 -0.03 0.06 -0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.00 0.04 0.01 0.00 -0.04 0.01 -0.00 0.01 0.00 0.00 0.03 -0.01 -0.00 0.27 0.49 -0.00 -0.33 -0.12 -0.00 0.33 -0.12 0.00 -0.27 0.49 0.00 -0.09 -0.12 -0.00 0.02 0.00 0.00 -0.02 0.00 -0.00 0.09 -0.12 0.00 0.00 -0.08 0.00 -0.00 -0.06 -0.00 0.02 0.05 0.00 0.00 -0.04 -0.00 -0.06 0.05 -0.00 -0.06 -0.05 -0.00 0.00 0.04 -0.00 0.02 -0.05 0.00 0.03 0.06 0.00 -0.01 -0.03 -0.00 -0.03 0.03 0.00 -0.03 -0.03 0.00 -0.01 0.03 -0.00 0.03 -0.06 0.00 0.20 0.37 -0.00 -0.15 -0.05 0.00 -0.15 0.05 0.00 0.20 -0.37 -0.00 0.22 0.39 -0.00 -0.28 -0.04 0.00 -0.28 0.04 0.00 0.22 -0.39 -0.00 0.05 0.00 -0.00 0.04 0.00 -0.00 -0.04 -0.03 -0.00 0.06 -0.05 0.00 -0.01 0.15 -0.00 -0.01 -0.15 -0.00 0.06 0.05 0.00 -0.04 0.03 -0.00 0.01 -0.00 0.00 -0.02 0.07 -0.00 0.10 -0.07 0.00 0.10 0.07 0.00 -0.02 -0.07 -0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.40 -0.06 -0.00 0.40 0.06 -0.00 -0.03 -0.00 0.00 -0.03 -0.07 -0.00 -0.52 0.07 -0.00 -0.52 -0.07 -0.00 -0.03 0.07 -0.00 -0.12 -0.00 0.00 -0.03 -0.00 -0.00 0.01 0.02 -0.00 -0.01 0.06 -0.00 0.09 -0.06 0.00 -0.09 -0.06 -0.00 0.01 0.06 0.00 -0.01 0.02 0.00 0.03 -0.02 -0.00 -0.02 -0.01 0.00 -0.08 -0.05 0.00 0.08 -0.05 -0.00 0.02 -0.01 -0.00 -0.03 -0.02 0.00 0.14 0.25 0.00 -0.41 0.08 -0.00 0.41 0.08 0.00 -0.14 0.25 -0.00 -0.14 -0.32 -0.00 0.30 -0.01 -0.00 -0.30 -0.01 0.00 0.14 -0.32 0.00 -0.00 0.01 0.00 0.00 0.09 -0.00 0.02 -0.02 0.00 -0.01 -0.06 0.00 -0.15 0.03 0.00 -0.15 -0.03 0.00 -0.01 0.06 0.00 0.02 0.02 0.00 0.01 -0.00 0.00 0.00 -0.04 -0.00 -0.10 -0.02 0.00 -0.10 0.02 0.00 0.00 0.04 -0.00 0.01 0.00 0.00 -0.15 -0.33 -0.00 0.45 -0.08 0.00 0.45 0.08 0.00 -0.15 0.33 -0.00 -0.12 -0.25 -0.00 -0.07 -0.05 0.00 -0.07 0.05 0.00 -0.12 0.25 -0.00 0.20 -0.00 -0.00 0.16 -0.00 -0.00 -0.03 -0.03 -0.00 0.03 -0.02 0.00 0.04 0.11 -0.00 -0.04 0.11 0.00 -0.03 -0.02 -0.00 0.03 -0.03 0.00 0.02 -0.01 -0.00 -0.04 -0.05 -0.00 -0.09 0.07 0.00 0.09 0.07 -0.00 0.04 -0.05 0.00 -0.02 -0.01 0.00 -0.06 -0.07 -0.00 0.22 -0.02 -0.00 -0.22 -0.02 0.00 0.06 -0.07 0.00 0.11 0.14 0.00 0.60 -0.05 -0.00 -0.60 -0.05 0.00 -0.11 0.14 -0.00 -0.00 -0.11 0.00 -0.00 -0.02 0.00 -0.07 0.04 -0.00 0.09 -0.01 0.00 0.22 0.08 -0.00 -0.22 0.08 0.00 -0.09 -0.01 -0.00 0.07 0.04 0.00 -0.04 0.02 -0.00 0.08 -0.03 -0.00 0.09 0.05 0.00 -0.09 0.05 -0.00 -0.08 -0.03 0.00 0.04 0.02 0.00 -0.25 -0.24 -0.00 -0.42 0.00 -0.00 0.42 0.00 0.00 0.25 -0.24 0.00 -0.09 -0.06 0.00 -0.30 -0.04 -0.00 0.30 -0.04 0.00 0.09 -0.06 -0.00 -0.00 -0.13 0.00 -0.00 -0.05 0.00 0.05 0.01 -0.00 -0.12 0.03 -0.00 0.06 -0.12 0.00 -0.06 -0.12 -0.00 0.12 0.03 0.00 -0.05 0.01 0.00 -0.05 -0.03 0.00 0.09 -0.07 0.00 0.08 0.25 -0.00 -0.08 0.25 0.00 -0.09 -0.07 -0.00 0.05 -0.03 -0.00 0.20 0.25 0.00 0.28 0.03 0.01 -0.28 0.03 -0.01 -0.20 0.25 -0.00 -0.21 -0.30 -0.00 0.19 -0.08 0.00 -0.19 -0.08 -0.00 0.21 -0.30 0.00 0.00 0.05 -0.00 0.00 -0.17 0.00 -0.02 -0.01 0.00 0.06 -0.05 0.00 -0.02 0.17 -0.00 -0.02 -0.17 -0.00 0.06 0.05 0.00 -0.02 0.01 0.00 0.02 -0.04 0.00 -0.07 -0.03 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 -0.07 0.03 0.00 0.02 0.04 0.00 -0.06 -0.08 0.00 0.09 -0.05 -0.00 0.09 0.05 -0.00 -0.06 0.08 0.00 0.11 0.11 -0.00 0.62 -0.02 0.00 0.62 0.02 0.00 0.11 -0.11 -0.00 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 -0.00 0.11 -0.02 0.00 -0.05 -0.00 -0.00 -0.05 0.00 -0.00 0.11 0.02 0.00 0.01 -0.04 -0.00 -0.06 -0.05 -0.00 0.04 0.02 0.00 -0.00 -0.02 0.00 -0.00 0.02 0.00 0.04 -0.02 0.00 -0.06 0.05 -0.00 -0.25 -0.41 0.00 -0.39 -0.01 0.00 -0.39 0.01 0.00 -0.25 0.41 0.00 0.11 0.24 0.00 -0.12 0.03 -0.00 -0.12 -0.03 -0.00 0.11 -0.24 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.04 0.02 0.00 0.07 -0.01 -0.00 -0.07 -0.01 0.00 0.04 0.02 -0.00 0.05 -0.00 -0.00 -0.09 -0.11 -0.00 0.06 0.04 -0.00 -0.03 -0.02 0.00 0.03 -0.02 -0.00 -0.06 0.04 0.00 0.09 -0.11 0.00 0.15 0.37 -0.00 0.07 0.03 -0.00 -0.07 0.03 0.00 -0.15 0.37 0.00 0.25 0.48 0.00 -0.08 0.04 -0.00 0.08 0.04 0.00 -0.25 0.48 -0.00 0.00 -0.02 0.00 -0.00 0.03 -0.00 0.05 0.14 -0.00 -0.04 -0.04 0.00 0.10 -0.01 -0.00 0.10 0.01 -0.00 -0.04 0.04 0.00 0.05 -0.14 -0.00 0.07 0.07 0.00 -0.26 0.06 -0.00 -0.03 -0.23 0.00 -0.03 0.23 0.00 -0.26 -0.06 -0.00 0.07 -0.07 0.00 -0.18 -0.25 0.00 -0.09 -0.05 0.00 -0.09 0.05 0.00 -0.18 0.25 0.00 0.15 0.20 0.00 0.34 0.08 -0.00 0.34 -0.08 -0.00 0.15 -0.20 0.00 -0.12 -0.00 0.00 0.26 0.00 -0.00 -0.06 0.07 -0.00 0.09 -0.02 0.00 -0.03 0.00 -0.00 -0.03 -0.00 -0.00 0.09 0.02 0.00 -0.06 -0.07 -0.00 0.08 0.14 0.00 -0.03 -0.05 -0.00 0.03 0.03 0.00 0.03 -0.03 0.00 -0.03 0.05 -0.00 0.08 -0.14 0.00 -0.11 0.03 0.00 -0.35 -0.01 -0.00 -0.35 0.01 -0.00 -0.11 -0.03 0.00 -0.28 -0.48 -0.00 -0.02 -0.06 0.00 -0.02 0.06 0.00 -0.28 0.48 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.02 0.15 -0.00 0.05 -0.03 -0.00 -0.08 -0.09 0.00 0.08 -0.09 -0.00 -0.05 -0.03 0.00 -0.02 0.15 0.00 -0.01 -0.12 -0.00 0.01 0.01 0.00 -0.05 0.08 -0.00 0.05 0.08 0.00 -0.01 0.01 -0.00 0.01 -0.12 0.00 -0.25 -0.31 0.00 -0.42 -0.03 0.00 0.42 -0.03 -0.00 0.25 -0.31 -0.00 0.17 0.19 -0.00 0.19 0.02 0.00 -0.19 0.02 -0.00 -0.17 0.19 0.00 0.00 0.05 -0.00 -0.00 -0.03 0.00 0.16 0.19 -0.00 -0.16 -0.07 -0.00 0.06 0.04 0.00 0.06 -0.04 0.00 -0.16 0.07 -0.00 0.16 -0.19 -0.00 -0.05 0.10 0.00 0.05 -0.04 -0.00 0.06 0.10 -0.00 0.06 -0.10 -0.00 0.05 0.04 -0.00 -0.05 -0.10 0.00 -0.21 -0.46 0.00 0.23 -0.10 0.00 0.23 0.10 0.00 -0.21 0.46 0.00 -0.11 0.05 -0.00 -0.16 -0.05 0.00 -0.16 0.05 0.00 -0.11 -0.05 -0.00 -0.01 -0.00 -0.00 -0.15 0.00 0.00 -0.14 -0.13 0.00 0.16 0.07 -0.00 -0.04 -0.08 0.00 0.04 -0.08 -0.00 -0.16 0.07 0.00 0.14 -0.13 -0.00 -0.01 0.03 0.00 -0.15 0.02 0.00 0.18 0.05 -0.00 -0.18 0.05 0.00 0.15 0.02 -0.00 0.01 0.03 -0.00 0.09 0.29 0.00 -0.30 0.09 0.00 0.30 0.09 -0.00 -0.09 0.29 -0.00 0.11 0.25 -0.00 0.31 0.03 0.00 -0.31 0.03 -0.00 -0.11 0.25 0.00 -0.00 0.07 -0.00 -0.00 -0.07 0.00 -0.11 -0.13 0.00 0.16 0.04 0.00 -0.15 -0.02 -0.00 0.15 -0.02 0.00 -0.16 0.04 -0.00 0.11 -0.13 -0.00 -0.05 0.09 -0.00 0.21 -0.08 0.00 -0.24 0.10 0.00 0.24 0.10 -0.00 -0.21 -0.08 -0.00 0.05 0.09 0.00 0.08 0.21 -0.00 -0.23 0.05 -0.00 0.23 0.05 0.00 -0.08 0.21 0.00 -0.18 -0.08 0.00 -0.36 -0.11 -0.00 0.36 -0.11 0.00 0.18 -0.08 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.05 -0.03 0.00 -0.04 -0.03 0.00 -0.23 -0.13 -0.00 -0.23 0.13 -0.00 -0.04 0.03 0.00 0.05 0.03 0.00 0.05 -0.07 0.00 -0.25 0.06 -0.00 0.36 -0.05 0.00 0.36 0.05 0.00 -0.25 -0.06 -0.00 0.05 0.07 0.00 0.07 0.01 0.00 -0.01 -0.04 -0.00 -0.01 0.04 -0.00 0.07 -0.01 0.00 0.19 0.12 -0.00 0.28 0.11 0.01 0.28 -0.11 0.01 0.19 -0.12 -0.00 0.29 0.00 0.00 -0.25 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.04 0.02 0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.04 0.02 -0.00 0.12 -0.07 0.00 0.00 0.11 -0.00 -0.00 0.11 0.00 -0.12 -0.07 -0.00 0.44 -0.25 -0.00 -0.01 0.46 -0.00 0.01 0.46 0.00 -0.44 -0.25 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.04 0.02 0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.04 -0.02 0.00 -0.11 0.06 -0.00 -0.00 -0.10 0.00 -0.00 0.10 0.00 -0.11 -0.06 -0.00 0.43 -0.25 -0.00 -0.01 0.48 -0.00 -0.01 -0.48 -0.00 0.42 0.25 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.00 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.01 0.00 -0.00 0.20 -0.12 0.00 0.01 0.61 -0.00 0.01 -0.60 -0.00 0.20 0.12 0.00 -0.06 0.03 -0.00 -0.00 0.26 -0.00 -0.00 -0.26 -0.00 -0.06 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.22 -0.13 0.00 0.01 0.63 -0.00 -0.01 0.63 0.00 -0.22 -0.13 -0.00 -0.02 0.02 0.00 0.00 -0.19 0.00 -0.00 -0.19 -0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.04 -0.02 0.00 -0.09 0.05 -0.00 0.01 0.29 -0.00 0.01 -0.28 -0.00 -0.09 -0.05 -0.00 0.40 -0.23 -0.00 0.01 -0.44 0.00 0.01 0.44 0.00 0.40 0.23 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.00 0.04 -0.02 -0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.03 -0.02 0.00 -0.15 0.08 -0.00 0.01 0.19 -0.00 -0.01 0.19 0.00 0.15 0.08 0.00 -0.38 0.22 0.00 -0.01 0.49 -0.00 0.01 0.49 0.00 0.38 0.22 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.03 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.05 -0.03 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.56 -0.32 0.00 -0.01 -0.20 0.00 -0.01 0.20 0.00 0.56 0.32 0.00 0.17 -0.10 -0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.17 0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.03 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.05 -0.03 -0.00 -0.02 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.01 -0.00 -0.54 0.31 -0.00 0.01 0.23 -0.00 -0.01 0.23 0.00 0.54 0.31 0.00 0.19 -0.11 -0.00 0.00 -0.11 0.00 -0.00 -0.11 -0.00 -0.19 -0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 14.00307 180.06875 855.29103 3823.54888 4678.83693 1.0 0.0 2.0E-5 -0.0 1.0 0.0 -2.0E-5 -0.0 1.0 asymmetric 1 0.10127 0.02265 0.01851 2.11009 0.47201 0.38572 430448.2 122.13 155.41 307.14 314.20 345.09 415.33 444.63 468.57 510.18 634.97 683.44 716.09 806.68 837.08 878.07 918.19 973.94 1085.98 1094.09 1135.14 1165.15 1276.56 1281.96 1307.47 1307.58 1396.04 1426.83 1454.92 1462.57 1474.12 1474.62 1521.85 1536.04 1662.89 1687.87 1764.94 1782.85 1825.53 1863.87 1887.76 1969.46 1985.39 2029.57 2057.18 2058.10 2101.66 2105.09 2164.21 2170.02 2291.23 2514.88 4578.04 4578.42 4581.87 4582.92 4584.02 4584.93 4597.87 4599.42 0.163949 0.173934 0.174879 0.127825 -570.065910 -570.055924 -570.054980 -570.102034 109.145 40.600 99.033 0.000 0.000 1.377 0.889 2.981 41.471 0.889 2.981 31.104 107.368 34.639 25.080 1 0.601 1.960 3.775 2 0.606 1.943 3.304 3 0.644 1.820 2.014 4 0.646 1.813 1.972 5 0.657 1.779 1.804 6 0.685 1.695 1.482 7 0.698 1.657 1.368 8 0.710 1.624 1.281 9 0.730 1.566 1.146 10 0.801 1.380 0.822 11 0.832 1.305 0.724 12 0.853 1.255 0.664 13 0.916 1.116 0.523 14 0.939 1.071 0.482 15 0.969 1.010 0.432 0.160209e-58 -58.795312 -135.381209 0.413011e+17 16.615961 38.259665 0.602340e-73 -73.220158 -168.595645 1 0.242429e+01 0.384584 0.885537 2 0.189691e+01 0.278046 0.640224 3 0.929087e+00 -0.031944 -0.073553 4 0.906379e+00 -0.042690 -0.098298 5 0.817582e+00 -0.087469 -0.201404 6 0.662948e+00 -0.178520 -0.411058 7 0.612231e+00 -0.213085 -0.490646 8 0.575247e+00 -0.240146 -0.552956 9 0.518759e+00 -0.285034 -0.656315 10 0.391297e+00 -0.407494 -0.938289 11 0.353590e+00 -0.451500 -1.039617 12 0.330890e+00 -0.480317 -1.105970 13 0.277029e+00 -0.557475 -1.283635 14 0.261442e+00 -0.582625 -1.341545 15 0.242077e+00 -0.616047 -1.418500 0.155280e+03 2.191115 5.045229 1 0.297531e+01 0.473532 1.090349 2 0.246170e+01 0.391234 0.900850 3 0.155508e+01 0.191754 0.441530 4 0.153514e+01 0.186149 0.428624 5 0.145835e+01 0.163863 0.377308 6 0.133036e+01 0.123970 0.285451 7 0.129046e+01 0.110744 0.254998 8 0.126217e+01 0.101119 0.232836 9 0.122049e+01 0.086536 0.199256 10 0.113491e+01 0.054962 0.126555 11 0.111239e+01 0.046259 0.106514 12 0.109957e+01 0.041224 0.094922 13 0.107162e+01 0.030039 0.069168 14 0.106423e+01 0.027034 0.062248 15 0.105552e+01 0.023466 0.054032 0.200000e+01 0.301030 0.693147 0.949755e+08 7.977611 18.369129 0.140025e+07 6.146205 14.152160 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.3133 0.0001 0.3133 76.6888 -36.8676 -71.7544 -0.0000 0.0136 0.0002 87.3332 -26.2232 -61.1100 -0.0000 0.0136 0.0002 0.0000 -0.6611 0.0000 0.0000 -5.8080 -0.0026 -0.0000 -0.2980 0.0017 0.1027 -372.6067 -471.4667 -66.5601 -0.0002 0.3452 -0.0001 0.0015 0.0079 0.0001 -222.1239 -465.9165 -121.0537 0.0005 0.0738 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -570.2298588 0.819538 0. 0.752025 8.473E-12 1.206E-4 0.1639491 0.1739343 43.246144,2.1868689,-45.4330129,36.8848716,0.2151546,0.0013939 C01 [X(C12H8N2)] -0.0624684 0.1062646 -0.0004782 0.3959371 -0.015075 0.0014595 0.5292191 -0.3894051 0.0030102 0.0012114 0.0015225 0.0963715 -0.6923524 -0.1993161 -0.0008678 -0.5158529 0.4431242 -0.0027206 -0.0029824 0.0044262 0.1508612 1.0279536 0.441575 -0.0026454 1.0312147 0.8304275 0.0003034 -0.0066246 -0.0084112 0.2764616 1.5030414 0.7667445 -0.0013573 0.1772187 0.3554115 -0.0022275 -0.0067534 0.0009448 0.2764415 -0.1294422 -0.829234 0.0019325 -0.5127032 -0.1199159 0.0003189 0.0047075 -0.0064758 0.1509099 0.0148129 0.741325 -0.0023303 0.197089 -0.0082621 0.0014215 0.0001496 0.0042309 0.0963565 0.5920966 -0.0552743 0.0025841 0.3008594 -0.1385531 0.003206 -0.0007744 0.0007679 0.1820127 1.4315575 1.0000939 -0.0010924 -0.3068879 0.5548783 -0.0037786 0.005981 0.0013413 0.1789772 -2.3870923 -1.3569009 -0.0026313 -1.1751302 -0.8948178 0.0016732 -0.0008032 0.0092071 0.1665114 -2.3237706 -1.2102973 -0.0016308 -1.3920955 -0.9581487 -0.0009538 0.006882 -0.0023992 0.1665795 1.0567239 -0.098417 0.0005528 1.2086321 0.9295765 0.0005996 -0.000902 -0.0011929 0.1789607 0.138746 0.5533627 -0.0000359 0.1970552 0.3148764 0.0005442 -0.0013141 0.0002649 0.1820163 0.3723268 0.0363643 0.0005949 0.0179755 0.1489289 0.0000869 0.0013425 -0.0002822 0.1601137 0.2235677 -0.0791936 0.000485 -0.1495069 0.2000777 -0.0006452 -0.003224 -0.0034142 0.1408497 0.108467 -0.0854213 0.0001529 -0.0151518 0.3151837 -0.0005909 -0.004519 -0.0027711 0.1408436 0.2248618 0.1000536 -0.0000763 0.118448 0.296406 0.0000074 -0.000149 0.0008007 0.1601059 0.4056457 0.0450159 0.0008274 -0.0145091 0.1277568 -0.0000224 0.000817 -0.0010316 0.1448333 0.2717655 -0.0708313 0.0005996 -0.1917098 0.1671815 -0.0008938 0.0047565 0.001622 0.1471148 0.080336 -0.0851807 -0.0001647 0.0357389 0.3586169 -0.0003957 0.0032811 0.0015779 0.1471083 0.2064541 0.0963637 -0.0000512 0.1558812 0.3269602 0.0000795 -0.0013629 0.0002944 0.1448217 -1.8894767 -1.0866467 0.001322 -1.0866181 -0.6797275 0.0002051 0.0136818 0.0074805 -0.1608022 2.3678406 1.3908896 0.0023728 1.3908337 0.8194242 0.0007727 -0.0134015 -0.0085029 -0.1274489 253.133773|70.3248281|174.8525325|0.6341968|-0.0654851|42.5122829 0.000165742 0.000061987 -0.000044649 0.000116029 -0.000210117 -0.000084852 -0.000377715 0.000084275 0.000042159 0.000110460 0.000369939 -0.000051894 0.000127405 -0.000202519 0.000088061 -0.000135235 -0.000114188 0.000045720 -0.000006800 0.000207944 0.000006555 -0.000192361 -0.000087604 0.000011880 0.000291117 -0.000037361 -0.000185885 -0.000109421 -0.000271625 0.000192782 0.000169106 0.000125465 -0.000014378 -0.000177879 0.000107111 -0.000008226 -0.000030657 0.000036256 0.000007132 -0.000046586 0.000004335 0.000024203 0.000019058 0.000042593 -0.000027227 -0.000016933 0.000044405 -0.000006925 0.000023252 -0.000063624 -0.000037035 0.000076156 0.000023279 0.000044881 -0.000057020 -0.000055547 -0.000046272 0.000044231 -0.000051085 0.000038412 0.000018904 -0.000032204 0.000005413 -0.000010853 0.000018285 0.000000148 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6528,1.6769,-.0028;.962,.4492,-.0021;-.4837,.4382,-.0047;-2.4584,-.7227,-.0112;-3.1711,-1.9805,-.0077;-4.5798,-1.987,-.0129;-5.2984,-.7679,-.0207;-4.6118,.5125,-.0227;-3.2052,.5439,-.0189;-1.2272,1.7068,-.0092;-.5157,2.9205,-.011;.937,2.8977,-.0068;2.7426,1.6887,.0001;1.4923,-.5043,.0016;-2.5959,-2.9076,-.0022;-5.1201,-2.9335,-.0114;-6.3895,-.778,-.0251;-5.1789,1.4449,-.0263;-1.0545,3.8695,-.0164;1.4765,3.8462,-.007;-1.1146,-.7485,-.005;-2.5715,1.7298,-.0169; Gaussian 16 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C12H8N2)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6528,1.6769,-.0028;.962,.4492,-.0021;-.4837,.4382,-.0046;-2.4584,-.7227,-.0112;-3.1711,-1.9805,-.0077;-4.5798,-1.987,-.0129;-5.2984,-.7679,-.0207;-4.6118,.5125,-.0227;-3.2052,.5439,-.0189;-1.2272,1.7068,-.0092;-.5157,2.9205,-.011;.937,2.8977,-.0068;2.7426,1.6887,.0001;1.4923,-.5043,.0016;-2.5959,-2.9076,-.0022;-5.1201,-2.9335,-.0114;-6.3895,-.778,-.0251;-5.1789,1.4449,-.0263;-1.0545,3.8695,-.0164;1.4765,3.8462,-.007;-1.1146,-.7485,-.005;-2.5715,1.7298,-.0169; chk=phenazine.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 phenazine.q3.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine.q3.m2.chk" Charge = 3 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 46 45 771.3147171801 22 22 22 1.00e+00 60 F 0.000000 1.408714 0.000000 2.469581 1.445719 0.000000 4.760193 3.615545 2.290636 0.000000 6.053603 4.794335 3.615545 1.445720 0.000000 7.229706 6.053602 4.760193 2.469581 1.408713 0.000000 7.368577 6.377620 4.963498 2.840406 2.448697 1.415174 0.000000 6.371847 5.574145 4.128780 2.482517 2.879389 2.499719 1.452883 0.000000 4.988344 4.168291 2.723596 1.470413 2.524699 2.880120 2.470302 1.406923 0.000000 2.880119 2.524699 1.470414 2.723596 4.168292 4.988345 4.764316 3.589109 2.294500 0.000000 2.499717 2.879389 2.482518 4.128780 5.574145 6.371848 6.039775 4.751489 3.589109 1.406923 0.000000 1.415174 2.448698 2.840407 4.963498 6.377620 7.368577 7.233105 6.039774 4.764315 2.470301 1.452881 0.000000 1.089866 2.169547 3.460138 5.732772 6.959490 8.193143 8.407878 7.447820 6.056952 3.969807 3.483285 2.172931 0.000000 2.187108 1.091047 2.189264 3.956725 4.891463 6.250491 6.795854 6.188221 4.813077 3.504945 3.970048 3.447076 2.524393 0.000000 6.250491 4.891462 3.956724 2.189264 1.091046 2.187107 3.447075 3.970048 3.504945 4.813077 6.188221 6.795854 7.044519 4.742268 0.000000 8.193143 6.959489 5.732771 3.460137 2.169546 1.089866 2.172932 3.483287 3.969808 6.056952 7.447821 8.407877 9.120674 7.044518 2.524392 0.000000 8.408599 7.453213 6.029741 3.931508 3.435731 2.176405 1.091119 2.196749 3.447783 5.729174 6.941247 8.196912 9.459353 7.886564 4.350500 2.501467 0.000000 6.835601 6.221095 4.801932 3.478448 3.970491 3.483795 2.215996 1.091303 2.169590 3.960369 4.891134 6.286137 7.925216 6.950148 5.061267 4.378768 2.531180 0.000000 3.483794 3.970491 3.478449 4.801931 6.221095 6.835600 6.286137 4.891132 3.960368 2.169589 1.091303 2.215995 4.378767 5.061268 6.950146 7.925215 7.075371 4.784236 0.000000 2.176405 3.435733 3.931509 6.029741 7.453214 8.408599 8.196912 6.941245 5.729173 3.447782 2.196747 1.091120 2.501466 4.350501 7.886564 9.459353 9.124550 7.075371 2.531179 0.000000 3.679814 2.397250 1.343981 1.343981 2.397250 3.679814 4.183824 3.717547 2.457822 2.457823 3.717547 4.183825 4.562683 2.618373 2.618372 4.562682 5.274934 4.618341 4.618340 5.274935 0.000000 4.224657 3.758472 2.455122 2.455121 3.758473 4.224659 3.697882 2.375795 1.344565 1.344565 2.375795 3.697881 5.314286 4.637515 4.637515 5.314288 4.567924 2.622861 2.622859 4.567922 2.874834 0.000000 C12H8N2(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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6149,.7317,-.0014;-2.3972,1.4401,-.0015;-1.1453,.7169,.0012;1.1453,.7169,-.0012;2.3972,1.44,.0015;3.6149,.7317,.0014;3.6166,-.6834,-.0005;2.3757,-1.4393,-.0016;1.1472,-.7535,-.0028;-1.1472,-.7535,.0028;-2.3757,-1.4393,.0016;-3.6166,-.6834,.0005;-4.5603,1.2738,-.0024;-2.3711,2.5308,-.0023;2.3711,2.5308,.0024;4.5603,1.2738,.0023;4.5623,-1.2276,-.001;2.3921,-2.5304,-.0007;-2.3921,-2.5304,.0008;-4.5623,-1.2276,.0009;0,1.4201,0;0,-1.4547,0; 2.1100902 0.4720068 0.3857243 19 -570.380106648 0.8165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 -0.00512 -0.00712 0.02032 0.02032 -0.00712 -0.00512 0.01400 -0.00192 -0.00723 -0.00723 -0.00192 0.01400 -0.00017 0.00021 0.00021 -0.00017 -0.00396 -0.00119 -0.00119 -0.00396 -0.01714 -0.00077 -5.75435 -8.00066 22.84879 22.84869 -8.00044 -5.75419 15.73309 -2.16087 -8.13327 -8.13298 -2.16137 15.73335 -0.75522 0.93731 0.93698 -0.75550 -17.68868 -5.30984 -5.30941 -17.68872 -5.53658 -0.24760 -2.05330 -2.85483 8.15302 8.15298 -2.85476 -2.05324 5.61396 -0.77105 -2.90215 -2.90205 -0.77123 5.61405 -0.26948 0.33445 0.33434 -0.26958 -6.31176 -1.89468 -1.89453 -6.31178 -1.97559 -0.08835 -1.91944 -2.66873 7.62154 7.62150 -2.66866 -1.91939 5.24799 -0.72079 -2.71297 -2.71287 -0.72096 5.24808 -0.25192 0.31265 0.31254 -0.25201 -5.90031 -1.77117 -1.77103 -5.90032 -1.84680 -0.08259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.001966 0.016131 -0.180175 -0.180176 0.016129 -0.001969 -0.169771 -0.043719 -0.006526 -0.006527 -0.043715 -0.169771 -0.002624 0.000077 0.000076 -0.002624 0.014476 -0.005612 -0.005612 0.014476 0.175997 -0.006998 0.007677 0.017225 -0.178467 -0.178467 0.017222 0.007675 -0.174362 -0.047519 -0.010646 -0.010647 -0.047515 -0.174362 0.005594 0.002382 0.002382 0.005593 -0.010944 0.009471 0.009471 -0.010944 0.163537 -0.011993 -0.005711 -0.033356 0.358642 0.358643 -0.033350 -0.005706 0.344133 0.091239 0.017172 0.017173 0.091230 0.344133 -0.002969 -0.002459 -0.002459 -0.002969 -0.003532 -0.003859 -0.003859 -0.003532 -0.339534 0.018991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002514 -0.003019 -0.004927 0.004927 0.003019 0.002514 0.000709 0.002911 -0.000595 0.000595 -0.002911 -0.000709 -0.005285 -0.005359 0.005359 0.005285 -0.018344 0.004060 -0.004060 0.018344 0.000000 -0.000000 0.000108 0.001139 0.001014 0.000980 0.001158 0.000112 0.000148 -0.001280 0.000342 0.000346 -0.001272 0.000116 -0.000014 0.000026 0.000027 -0.000013 -0.000093 -0.000039 -0.000038 -0.000092 0.000249 0.000517 -0.000375 -0.001047 0.006403 -0.006405 0.001059 0.000369 -0.001553 0.001343 0.002230 -0.002230 -0.001325 0.001559 0.000002 0.000033 -0.000033 -0.000002 0.000022 -0.000096 0.000094 -0.000021 -0.000052 -0.000032 PT11759.200S 2020-02-17T17:07:43.000 -14.85595 -14.85121 -10.75765 -10.75764 -10.73519 -10.73518 -10.72741 -10.72741 -10.72246 -10.72246 -10.72040 -10.72040 -10.69828 -10.69828 -1.49806 -1.43200 -1.37635 -1.34290 -1.27920 -1.26867 -1.24309 -1.19520 -1.15223 -1.11977 -1.10398 -1.06588 -1.06098 -1.00360 -0.99017 -0.96792 -0.96659 -0.95065 -0.93757 -0.93721 -0.93235 -0.87929 -0.87843 -0.87451 -0.86206 -0.85993 -0.85460 -0.82334 -0.81533 -0.77198 -0.76016 -0.75687 -0.68915 -0.60600 -0.54200 -0.51460 -0.49855 -0.46048 -0.38898 -0.37782 -0.35737 -0.35440 -0.33753 -0.33684 -0.33312 -0.32286 -0.32176 -0.30816 -0.30134 -0.29861 -0.29455 -0.29295 -0.28873 -0.27914 -0.27681 -0.26830 -0.26511 -0.25866 -0.25671 -0.24708 -0.24494 -0.24140 -0.23981 -0.23424 -0.23027 -0.22622 -0.21705 -0.21324 -0.21133 -0.20880 -0.20644 -0.20455 -0.19970 -0.19908 -0.19368 -0.18006 -0.17582 -0.17353 -0.17177 -0.15918 -0.15638 -0.15296 -0.15126 -0.14823 -0.14442 -0.14083 -0.13633 -0.13544 -0.13500 -0.13166 -0.12865 -0.12594 -0.12294 -0.11976 -0.10870 -0.10557 -0.10372 -0.09578 -0.09341 -0.09026 -0.08987 -0.08534 -0.08227 -0.07383 -0.06930 -0.06464 -0.05541 -0.04826 -0.04332 -0.04131 -0.03368 -0.02999 -0.02607 -0.02191 -0.02033 -0.01434 -0.01185 -0.01054 -0.01010 -0.00835 -0.00211 0.00349 0.01488 0.01774 0.02325 0.02663 0.02744 0.03294 0.03373 0.03537 0.03845 0.04604 0.04710 0.05950 0.06782 0.07260 0.07288 0.07598 0.08044 0.08333 0.09019 0.09540 0.10362 0.10438 0.10548 0.10578 0.11513 0.12322 0.12761 0.12874 0.13232 0.14036 0.14278 0.14831 0.16314 0.16331 0.17394 0.17624 0.17734 0.20077 0.20112 0.20404 0.20834 0.22078 0.22096 0.22667 0.23109 0.23294 0.23767 0.25233 0.25398 0.25804 0.26667 0.26856 0.27242 0.28064 0.28387 0.28806 0.28968 0.29121 0.29412 0.29564 0.30312 0.30512 0.31650 0.31843 0.32319 0.32481 0.33590 0.33885 0.35002 0.35871 0.36175 0.36454 0.36908 0.37102 0.37898 0.38776 0.39546 0.39847 0.40866 0.42208 0.42302 0.42419 0.42638 0.43446 0.44939 0.45133 0.45501 0.46793 0.48808 0.49116 0.51685 0.52773 0.52848 0.52959 0.53572 0.53891 0.54781 0.55114 0.55752 0.56218 0.56746 0.57871 0.58220 0.60652 0.62224 0.64535 0.67064 0.67132 0.67390 0.67586 0.67653 0.70311 0.70370 0.72933 0.73532 0.74503 0.75899 0.79298 0.81250 0.81739 0.82355 0.82958 0.83469 0.83905 0.84739 0.85399 0.85427 0.85973 0.86728 0.86873 0.87393 0.89867 0.89942 0.90985 0.92625 0.93458 0.93762 0.94976 0.95372 0.96014 0.96019 0.96052 0.96540 0.98292 0.98665 0.99524 0.99920 1.01147 1.03040 1.04398 1.05073 1.05158 1.05979 1.06956 1.07067 1.07367 1.07651 1.07946 1.08392 1.08593 1.10063 1.11081 1.11492 1.12396 1.12672 1.16082 1.16992 1.17567 1.17754 1.19747 1.22030 1.24239 1.25283 1.25372 1.25444 1.25466 1.28468 1.28925 1.30346 1.31933 1.32102 1.35430 1.36282 1.39115 1.40673 1.41122 1.42113 1.45283 1.47871 1.48295 1.48783 1.48914 1.49309 1.50254 1.51029 1.51670 1.51833 1.53000 1.53294 1.55103 1.55962 1.56000 1.56776 1.58881 1.60485 1.60742 1.61419 1.64040 1.66311 1.69307 1.69497 1.69665 1.71398 1.75999 1.76319 1.78495 1.79138 1.82823 1.84024 1.84896 1.86165 1.86559 1.87092 1.89861 1.92719 1.92832 1.93439 1.95142 1.97199 2.02118 2.04184 2.05209 2.06390 2.07415 2.08191 2.10330 2.12191 2.12506 2.13120 2.14899 2.17047 2.17226 2.17844 2.18274 2.21486 2.23776 2.23894 2.25745 2.26490 2.26612 2.27184 2.29683 2.30202 2.30747 2.31112 2.31767 2.32667 2.33692 2.35377 2.35824 2.36120 2.37271 2.37681 2.38362 2.40656 2.42459 2.42832 2.43905 2.45335 2.46640 2.47845 2.48173 2.48629 2.48700 2.49988 2.51295 2.52707 2.53044 2.53712 2.55245 2.55895 2.57644 2.59067 2.60024 2.60044 2.60261 2.61806 2.61959 2.62050 2.65140 2.65355 2.66504 2.66936 2.69176 2.71376 2.72636 2.72954 2.73750 2.76395 2.77918 2.79204 2.79717 2.80911 2.81196 2.81470 2.82428 2.87172 2.87950 2.87973 2.87986 2.89257 2.90520 2.90767 2.92218 2.94710 2.97194 2.97679 3.00320 3.01715 3.03329 3.03959 3.05139 3.05565 3.06010 3.06321 3.06473 3.12508 3.13610 3.14108 3.16247 3.16935 3.19577 3.20919 3.21046 3.23616 3.23891 3.24997 3.26454 3.26776 3.28542 3.28902 3.29391 3.29462 3.30246 3.30811 3.31634 3.34793 3.34804 3.39210 3.41576 3.46255 3.48374 3.51057 3.51606 3.52516 3.54495 3.54729 3.56186 3.59814 3.61218 3.61776 3.62855 3.63188 3.65433 3.69594 3.71033 3.74046 3.75431 3.76852 3.77702 3.77828 3.80829 3.82341 3.82548 3.84538 3.85033 3.91027 3.91649 3.93158 3.93316 3.95357 3.95608 3.96698 3.99137 3.99233 4.01406 4.02996 4.04567 4.04831 4.05820 4.08454 4.09595 4.09779 4.11306 4.11735 4.16437 4.16716 4.17900 4.18647 4.19331 4.22249 4.22944 4.24966 4.25442 4.28700 4.36449 4.37323 4.37365 4.38041 4.42610 4.45330 4.46161 4.46215 4.49178 4.50042 4.57888 4.63388 4.65998 4.72721 4.77306 4.79140 4.84305 4.99885 5.01792 5.13604 5.13806 5.19937 5.22438 5.22656 5.28648 5.30921 5.32453 5.37229 5.47101 5.51129 5.70243 5.70661 5.83609 5.99000 6.00122 6.39137 6.53781 6.54050 6.64324 6.64397 6.67474 6.67586 6.69108 6.70159 6.70463 6.72080 6.72756 6.75280 6.87446 6.93328 6.93409 6.94204 6.94717 6.96044 6.96934 6.97531 6.97804 6.98567 6.99261 7.01713 7.02237 7.02483 7.03364 7.05178 7.09364 7.10978 7.12709 7.12826 7.12942 7.14356 7.27776 7.29998 7.30212 7.30458 7.35984 7.37233 7.38877 7.40361 7.42769 7.45093 7.48855 7.54122 7.59791 7.62139 7.64612 7.66540 7.70854 7.73513 7.76235 7.80849 7.80951 7.85695 7.92678 7.93048 7.93680 7.94949 7.95222 7.96172 7.96259 8.00480 8.00570 8.04658 8.04980 8.09278 8.14799 8.22279 8.23033 8.24374 8.24713 8.26136 8.73149 8.76428 8.95633 8.97882 9.17354 9.19105 9.19205 9.19911 9.32275 9.33728 9.83876 9.90110 9.93731 10.07129 10.12973 10.22402 10.61983 10.72498 10.75306 11.15187 24.23411 24.44005 24.62693 24.65448 24.86201 24.90537 25.07684 25.09051 25.13992 25.15603 25.35080 25.35596 35.67963 35.84067 -14.85582 -14.85448 -10.75323 -10.75322 -10.73517 -10.73516 -10.72645 -10.72645 -10.72096 -10.72096 -10.71830 -10.71830 -10.69846 -10.69846 -1.49673 -1.43297 -1.37043 -1.33799 -1.27642 -1.25915 -1.24070 -1.18916 -1.14835 -1.11707 -1.10024 -1.06227 -1.05953 -1.00189 -0.98813 -0.96614 -0.96412 -0.94047 -0.93657 -0.93590 -0.93067 -0.87797 -0.87306 -0.86071 -0.85950 -0.85836 -0.85296 -0.81642 -0.80498 -0.76046 -0.75727 -0.70281 -0.68216 -0.59630 -0.51722 -0.50637 -0.48966 -0.44801 -0.38759 -0.36426 -0.35657 -0.35388 -0.33653 -0.33588 -0.32290 -0.32085 -0.31993 -0.30717 -0.29927 -0.29669 -0.29389 -0.29075 -0.28733 -0.27732 -0.27524 -0.26676 -0.26440 -0.25687 -0.25307 -0.24508 -0.24435 -0.24039 -0.23932 -0.23260 -0.22845 -0.22385 -0.21626 -0.21192 -0.20897 -0.20775 -0.20494 -0.20263 -0.19831 -0.19812 -0.19230 -0.17875 -0.17544 -0.17205 -0.17136 -0.15814 -0.15632 -0.15184 -0.14984 -0.14799 -0.14183 -0.13983 -0.13585 -0.13422 -0.13351 -0.13015 -0.12838 -0.12577 -0.12200 -0.11872 -0.10678 -0.10359 -0.10279 -0.09549 -0.09312 -0.09037 -0.08925 -0.08479 -0.07962 -0.07366 -0.06775 -0.06415 -0.05169 -0.04744 -0.04292 -0.04003 -0.03318 -0.02834 -0.02500 -0.02098 -0.01984 -0.01353 -0.01141 -0.01027 -0.00836 -0.00586 -0.00198 0.00403 0.01548 0.01850 0.02478 0.02685 0.02792 0.03402 0.03442 0.03836 0.03982 0.04677 0.05073 0.06072 0.07046 0.07312 0.07454 0.07696 0.08246 0.08822 0.09104 0.09626 0.10489 0.10648 0.10708 0.10856 0.11589 0.12799 0.12988 0.13223 0.13522 0.14303 0.14558 0.15252 0.16407 0.16413 0.17540 0.17706 0.17856 0.20389 0.20436 0.20502 0.20914 0.22150 0.22177 0.23086 0.23207 0.23421 0.23882 0.25247 0.25480 0.25846 0.26745 0.26929 0.27298 0.28147 0.28525 0.28914 0.29108 0.29176 0.29458 0.29668 0.30323 0.30811 0.31742 0.31875 0.32566 0.32633 0.33628 0.33896 0.35167 0.36113 0.36499 0.36859 0.36998 0.37220 0.37962 0.38850 0.39769 0.39848 0.40907 0.42370 0.42501 0.42566 0.42718 0.43548 0.44970 0.45376 0.45556 0.46883 0.48932 0.49341 0.51868 0.52853 0.52914 0.52996 0.53661 0.54199 0.55130 0.55196 0.55772 0.56328 0.56837 0.57971 0.58311 0.60822 0.62297 0.64613 0.67218 0.67308 0.67458 0.67802 0.67883 0.70400 0.70538 0.72989 0.73752 0.74451 0.75938 0.79359 0.81464 0.81985 0.82499 0.83100 0.83547 0.84013 0.84864 0.85682 0.85711 0.86153 0.86982 0.87291 0.87911 0.90213 0.90384 0.91216 0.92875 0.93536 0.93990 0.95099 0.95576 0.96222 0.96313 0.96444 0.96671 0.98758 0.98902 0.99673 1.00201 1.01453 1.03202 1.04676 1.05353 1.05430 1.06179 1.07315 1.07491 1.07660 1.07852 1.08446 1.08584 1.09237 1.10337 1.11349 1.11905 1.12799 1.12876 1.16380 1.17156 1.17953 1.18070 1.19999 1.22389 1.24851 1.25587 1.25641 1.25711 1.25940 1.28741 1.29139 1.30594 1.32038 1.32494 1.35545 1.36422 1.39210 1.41102 1.41591 1.42730 1.45928 1.48302 1.48524 1.49100 1.49315 1.49398 1.50192 1.51526 1.51711 1.52403 1.53250 1.53661 1.55220 1.56212 1.56216 1.56920 1.59074 1.60781 1.61061 1.61704 1.64181 1.66558 1.69536 1.69730 1.69807 1.71435 1.76116 1.76343 1.79011 1.79374 1.83526 1.84277 1.85229 1.86358 1.86845 1.87220 1.90163 1.93025 1.93121 1.93308 1.95432 1.97319 2.02324 2.04160 2.05630 2.06728 2.07555 2.08957 2.10442 2.12413 2.12619 2.13222 2.15302 2.17179 2.17612 2.18021 2.18515 2.21563 2.24031 2.24892 2.25941 2.26680 2.26881 2.27299 2.30263 2.30552 2.30812 2.32015 2.32250 2.32594 2.33967 2.35440 2.35986 2.36608 2.37442 2.37797 2.39688 2.41345 2.42833 2.43037 2.44066 2.45416 2.46996 2.48172 2.48681 2.48997 2.49278 2.50388 2.51727 2.52900 2.53722 2.54738 2.55481 2.56485 2.58087 2.59662 2.60552 2.60580 2.60807 2.61949 2.61991 2.62274 2.65191 2.65910 2.66782 2.67108 2.69406 2.72210 2.72737 2.73262 2.73933 2.76549 2.78226 2.79627 2.79990 2.81333 2.81516 2.82041 2.82973 2.87394 2.88293 2.88554 2.88584 2.89778 2.90882 2.90889 2.92593 2.95040 2.97495 2.97983 3.00533 3.01924 3.03644 3.04381 3.05431 3.05860 3.06220 3.06617 3.06660 3.12748 3.13750 3.14254 3.16695 3.17302 3.20051 3.21472 3.21606 3.23957 3.24089 3.25293 3.26893 3.26996 3.28678 3.29041 3.29752 3.29836 3.30685 3.30913 3.31752 3.34901 3.35060 3.39479 3.41845 3.46430 3.48621 3.50716 3.51839 3.52581 3.54672 3.54886 3.56274 3.60003 3.61312 3.61674 3.63130 3.63276 3.65533 3.69668 3.71904 3.74816 3.75828 3.76922 3.77962 3.78213 3.80774 3.82349 3.82737 3.84693 3.85065 3.91177 3.91778 3.93208 3.93621 3.95459 3.95756 3.96712 3.99166 3.99592 4.01665 4.03138 4.04623 4.04889 4.05878 4.08622 4.09836 4.09845 4.11543 4.11695 4.16568 4.16729 4.18387 4.18751 4.19473 4.22715 4.22971 4.25065 4.26032 4.28920 4.36453 4.37398 4.37747 4.38058 4.42777 4.45417 4.46305 4.46397 4.49334 4.50141 4.58247 4.63439 4.66033 4.72767 4.77446 4.79418 4.84549 4.99920 5.01878 5.13715 5.13897 5.20088 5.22590 5.22698 5.28753 5.30950 5.32572 5.37244 5.47169 5.51215 5.70342 5.70750 5.83676 5.99086 6.00195 6.39220 6.54653 6.54961 6.65147 6.65379 6.68576 6.68779 6.69633 6.70568 6.70774 6.72774 6.73395 6.75741 6.88696 6.94405 6.94734 6.95294 6.95810 6.96677 6.97323 6.97938 6.98092 6.98827 6.99824 7.03008 7.03114 7.03170 7.04227 7.05888 7.10514 7.12172 7.13007 7.13310 7.14039 7.15442 7.27950 7.30190 7.30976 7.31212 7.36090 7.37363 7.39092 7.40669 7.42937 7.45200 7.49124 7.54184 7.60010 7.62280 7.64653 7.66615 7.70929 7.73582 7.76336 7.80978 7.81033 7.85822 7.92616 7.92983 7.93821 7.94926 7.95196 7.96122 7.96210 8.00435 8.00525 8.04574 8.04898 8.09322 8.14782 8.22230 8.22992 8.24424 8.24709 8.26087 8.73349 8.76625 8.95592 8.97845 9.17336 9.19066 9.19161 9.19899 9.32239 9.33693 9.83287 9.89492 9.93115 10.06474 10.12373 10.21838 10.61613 10.72386 10.75023 11.15112 24.23695 24.44323 24.62915 24.65654 24.86392 24.90743 25.07898 25.09252 25.14076 25.15686 25.35160 25.35674 35.67798 35.83910 2-A. -0.0115 0.0258 0.9996 0.9712 0.2382 0.005 -0.2379 0.9709 -0.0278 -0.0057 -0.0026 0.0083 -0.768 -0.347 1.114 -0.274 -0.124 0.398 -0.256 -0.116 0.372 1 C 13 -0.0218 0.0194 0.9996 0.7668 0.6418 0.0043 -0.6415 0.7666 -0.0289 -0.0334 0.0136 0.0198 -4.482 1.826 2.656 -1.599 0.652 0.948 -1.495 0.609 0.886 2 C 13 0.7626 0.6468 -0.0091 -0.6468 0.7626 -0.0079 0.0018 0.0119 0.9999 -0.1844 -0.1744 0.3587 -24.74 -23.397 48.137 -8.828 -8.349 17.176 -8.252 -7.804 16.057 3 C 13 0.7626 -0.6468 -0.009 0.6468 0.7626 0.008 0.0017 -0.0119 0.9999 -0.1844 -0.1744 0.3587 -24.74 -23.397 48.137 -8.828 -8.349 17.176 -8.252 -7.804 16.057 4 C 13 -0.0222 -0.0196 0.9996 0.7668 -0.6419 0.0044 0.6415 0.7666 0.0293 -0.0334 0.0136 0.0198 -4.482 1.826 2.656 -1.599 0.652 0.948 -1.495 0.609 0.886 5 C 13 -0.013 -0.0251 0.9996 0.9712 -0.2382 0.0066 0.2379 0.9709 0.0275 -0.0057 -0.0026 0.0083 -0.767 -0.347 1.114 -0.274 -0.124 0.397 -0.256 -0.116 0.372 6 C 13 -0.1491 0.9888 0.003 0.9888 0.1491 2.0E-4 3.0E-4 -0.003 1.0 -0.1745 -0.1697 0.3441 -23.413 -22.767 46.18 -8.354 -8.124 16.478 -7.81 -7.594 15.404 7 C 13 -0.4769 0.8789 -0.0128 0.8789 0.477 0.0036 -0.0093 0.0095 0.9999 -0.0491 -0.0421 0.0913 -6.591 -5.655 12.247 -2.352 -2.018 4.37 -2.199 -1.886 4.085 8 C 13 0.1401 0.9869 -0.0801 0.9901 -0.1406 -0.0011 0.0123 0.0791 0.9968 -0.0109 -0.0064 0.0174 -1.464 -0.864 2.329 -0.522 -0.308 0.831 -0.488 -0.288 0.777 9 C 13 -0.1401 0.9869 0.0801 0.9901 0.1407 -0.0012 0.0125 -0.0791 0.9968 -0.0109 -0.0064 0.0174 -1.464 -0.865 2.329 -0.522 -0.308 0.831 -0.488 -0.288 0.777 10 C 13 0.4769 0.8789 0.0126 0.8789 -0.477 0.0036 -0.0092 -0.0094 0.9999 -0.0491 -0.0421 0.0913 -6.591 -5.655 12.245 -2.352 -2.018 4.369 -2.198 -1.886 4.085 11 C 13 0.1491 0.9888 -0.003 0.9888 -0.1491 2.0E-4 2.0E-4 0.003 1.0 -0.1745 -0.1697 0.3441 -23.413 -22.767 46.18 -8.354 -8.124 16.478 -7.81 -7.594 15.404 12 C 13 0.8983 0.4394 0.0051 -0.0043 -0.0029 1.0 -0.4394 0.8983 7.0E-4 -0.0052 -0.003 0.0082 -2.78 -1.584 4.364 -0.992 -0.565 1.557 -0.927 -0.528 1.456 13 H 1 0.7777 0.6282 -0.0227 0.0183 0.0135 0.9997 -0.6284 0.7779 0.001 -0.0043 -0.0025 0.0067 -2.269 -1.311 3.581 -0.81 -0.468 1.278 -0.757 -0.437 1.194 14 H 1 0.7777 -0.6282 -0.023 0.0185 -0.0137 0.9997 0.6283 0.7779 -0.001 -0.0043 -0.0025 0.0067 -2.269 -1.311 3.581 -0.81 -0.468 1.278 -0.757 -0.437 1.194 15 H 1 0.8983 -0.4395 0.0048 -0.004 0.0027 1.0 0.4395 0.8983 -7.0E-4 -0.0052 -0.003 0.0082 -2.78 -1.584 4.364 -0.992 -0.565 1.557 -0.927 -0.528 1.456 16 H 1 0.4639 0.8859 0.0014 0.0023 -0.0028 1.0 0.8859 -0.4639 -0.0034 -0.0206 -0.0035 0.0241 -10.965 -1.885 12.85 -3.912 -0.673 4.585 -3.657 -0.629 4.286 17 H 1 0.9697 -0.2444 0.0051 -0.0032 0.0082 1.0 0.2444 0.9696 -0.0071 -0.0066 -0.0039 0.0105 -3.54 -2.06 5.6 -1.263 -0.735 1.998 -1.181 -0.687 1.868 18 H 1 0.9697 0.2444 0.0051 -0.0033 -0.0081 1.0 -0.2444 0.9696 0.007 -0.0066 -0.0039 0.0105 -3.54 -2.059 5.6 -1.263 -0.735 1.998 -1.181 -0.687 1.868 19 H 1 -0.4639 0.8859 -0.0014 0.0023 0.0028 1.0 0.8859 0.4639 -0.0033 -0.0206 -0.0035 0.0241 -10.965 -1.885 12.849 -3.912 -0.673 4.585 -3.657 -0.629 4.286 20 H 1 -5.0E-4 1.0E-4 1.0 -0.0 1.0 -1.0E-4 1.0 0.0 5.0E-4 -0.3395 0.1635 0.176 -13.095 6.307 6.788 -4.673 2.251 2.422 -4.368 2.104 2.264 21 N 14 -0.0000 -0.2818 0.0001 0.2818 77.7155 -36.7546 -71.8657 -0.0000 0.0127 0.0002 88.0171 -26.4530 -61.5641 -0.0000 0.0127 0.0002 -0.0000 -0.4797 0.0000 0.0000 -5.6323 -0.0027 -0.0000 -0.2931 0.0017 0.1063 -351.7399 -475.3204 -68.8079 -0.0002 0.3421 -0.0001 0.0015 0.0060 0.0001 -220.5839 -465.0882 -121.3264 0.0004 0.0722 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES03 ZGHIDA 2020-02-17T00:00:00.000 0 phenazine.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-570.3801066 S2=0.816474 S2-1=0. S2A=0.751897 RMSD=5.197e-09 Dipole=-0.0561787,0.0955673,-0.0004296 Quadrupole=43.5801556,2.1904959,-45.7706516,37.181677,0.2173534,0.0018974 PG=C01 [X(C12H8N2)] 0 1.6527617196 1.6769014985 -0.0028379996 0 0.9619911254 0.449175519 -0.0021012023 0 -0.4836839315 0.4381813477 -0.0046503527 0 -2.4583634567 -0.7226859335 -0.0111635641 0 -3.1710716677 -1.980517692 -0.0076772682 0 -4.5797602545 -1.98700507 -0.012904032 0 -5.298393736 -0.7678979937 -0.0206894913 0 -4.611755896 0.5124897298 -0.0226717486 0 -3.2051891814 0.5439259571 -0.0188705343 0 -1.2271959873 1.7067576328 -0.0091685754 0 -0.515651907 2.920485256 -0.0110200067 0 0.937045175 2.8977415491 -0.0067980995 0 2.7425595477 1.6887345406 0.0001170351 0 1.4923098808 -0.5043080898 0.0015834191 0 -2.5958728912 -2.9076091477 -0.002193493 0 -5.1201151083 -2.9334839298 -0.0114087004 0 -6.3894571538 -0.7780444417 -0.025091082 0 -5.1788593604 1.444864393 -0.0263236314 0 -1.0545179629 3.8694517083 -0.0163632844 0 1.4765366902 3.8461563553 -0.0069617918 0 -1.1146442863 -0.7484831661 -0.0050149503 0 -2.5715406578 1.729818717 -0.0169246463