Gaussian 16 GINC-BELVIS18 ZGHIDA phenazine-H2+.a3.q2.m1 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 45 45 240 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C12H6N2)] C1[X(C12H6N2)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;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-H2+.a3.q2.m1.gjf-172772/Gau-19331.inp" -scrdir="/temporal/zghida/phenazine-H2+.a3.q2.m1.gjf-172772/" chk=phenazine-H2+.a3.q2.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2+.a3.q2.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3646 1.4258 1.1 1.4328 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 1.1 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 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 1 1 11 3 9 1 1 1 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 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 11 18 18 4 10 120.4489 120.9732 118.5779 120.7675 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 20 3 11 10 10 1 1 1 1 1 1 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 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 20 20 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 12 9 9 1 18 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -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 179.9107 0.0089 -179.9202 -0.0166 -179.9366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 738.2196827970 20 1.00e+00 60 F Berny optimization. local minimum Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01026 0.01405 0.01689 0.01697 0.01707 0.01734 0.01759 0.01775 0.01964 0.01973 0.01980 0.02125 0.02148 0.02210 0.02220 0.02314 0.02471 0.03504 0.05562 0.13918 0.15968 0.15999 0.16000 0.16018 0.16208 0.21684 0.21998 0.22640 0.24227 0.24364 0.24487 0.24938 0.26092 0.33198 0.33632 0.33642 0.33681 0.33683 0.33698 0.33921 0.36796 0.38164 0.38694 0.40609 0.41010 0.41119 0.42684 0.43791 0.45731 0.48097 0.49463 0.49940 0.49981 0.58455 -5.62256743e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.54525 2.72198 2.06108 2.57380 3.09030 2.45453 2.68474 2.77020 2.51215 2.62595 2.05108 2.68464 2.05212 2.62596 2.05212 2.68474 2.05108 2.51215 2.57380 2.45453 2.54525 2.06108 1.95251 2.18393 2.14508 2.42918 1.87217 2.37965 2.02076 2.08792 2.11327 2.08136 2.07540 2.07852 2.12926 2.11968 2.08377 2.07968 2.11968 2.07968 2.08377 2.07540 2.12926 2.07852 2.08792 2.08136 2.11327 1.87217 2.02076 2.37966 2.42918 1.95251 2.14508 2.18393 2.17479 2.17479 -0.30429 2.77662 -0.00003 3.08249 -3.08250 0.00002 0.29547 -3.01627 -0.00002 3.01142 -3.01142 0.00001 -3.08246 -0.12142 -0.02047 3.11625 -3.12342 0.01331 -0.00000 -3.10364 3.10365 0.00001 -3.05477 0.12533 0.02086 -3.13230 -3.11572 0.01430 -0.00000 3.13004 -3.13004 -0.00000 -0.02086 3.11572 3.13230 -0.01430 0.02048 3.12340 -3.11625 -0.01332 -0.12534 3.05478 -0.29546 3.01625 0.12141 3.08249 0.30432 -2.77663 0.00002 -0.00004 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00012 -0.00000 0.00000 -0.00025 0.00007 0.00000 0.00014 -0.00008 0.00005 -0.00001 -0.00003 -0.00000 0.00005 -0.00000 0.00000 -0.00001 -0.00008 0.00001 0.00007 0.00008 -0.00000 0.00001 -0.00008 0.00007 -0.00016 0.00005 -0.00010 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00004 -0.00009 -0.00016 0.00001 0.00007 -0.00008 -0.00003 -0.00003 -0.00045 -0.00047 -0.00003 -0.00000 -0.00001 0.00002 0.00047 0.00041 -0.00002 -0.00005 0.00003 0.00001 -0.00000 -0.00006 0.00004 0.00002 0.00006 0.00005 -0.00000 0.00004 -0.00003 0.00001 0.00002 0.00005 -0.00003 -0.00003 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00007 -0.00002 -0.00006 -0.00006 -0.00002 -0.00044 -0.00043 0.00005 0.00004 0.00048 0.00045 -0.00000 -0.00002 0.00000 0.00000 -0.00013 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00005 -0.00001 -0.00004 -0.00013 0.00007 -0.00007 0.00003 -0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00002 -0.00009 -0.00012 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00008 0.00009 0.00004 -0.00001 -0.00006 -0.00006 0.00014 0.00007 0.00011 -0.00008 -0.00003 -0.00018 0.00004 -0.00007 -0.00002 -0.00000 0.00005 0.00001 0.00003 -0.00005 -0.00003 -0.00008 -0.00001 0.00006 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00006 -0.00001 -0.00005 0.00000 0.00005 0.00003 0.00000 -0.00002 0.00004 0.00006 -0.00001 -0.00008 -0.00000 0.00008 -0.00008 -0.00003 0.00008 -0.00013 0.00000 0.00001 -0.00038 0.00007 -0.00001 0.00014 -0.00008 0.00006 -0.00000 -0.00007 -0.00000 0.00006 -0.00000 -0.00001 -0.00000 -0.00009 -0.00000 0.00007 0.00008 0.00000 0.00007 -0.00009 0.00003 -0.00029 0.00012 -0.00017 0.00007 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00005 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00013 0.00006 -0.00018 -0.00028 0.00006 0.00002 -0.00009 -0.00005 -0.00005 -0.00047 -0.00039 0.00006 0.00004 -0.00002 -0.00004 0.00040 0.00056 0.00005 0.00007 -0.00004 -0.00002 -0.00019 -0.00002 -0.00003 0.00000 0.00006 0.00010 0.00001 0.00007 -0.00008 -0.00002 -0.00005 0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00008 -0.00002 0.00004 -0.00045 -0.00051 0.00005 0.00012 0.00040 0.00042 2.54533 2.72185 2.06108 2.57381 3.08992 2.45460 2.68473 2.77034 2.51206 2.62602 2.05108 2.68457 2.05211 2.62602 2.05211 2.68473 2.05108 2.51206 2.57380 2.45460 2.54533 2.06108 1.95258 2.18384 2.14511 2.42890 1.87229 2.37948 2.02083 2.08790 2.11331 2.08134 2.07541 2.07853 2.12923 2.11969 2.08371 2.07972 2.11969 2.07973 2.08371 2.07541 2.12923 2.07854 2.08790 2.08134 2.11331 1.87229 2.02083 2.37947 2.42890 1.95258 2.14511 2.18384 2.17475 2.17475 -0.30476 2.77623 0.00003 3.08253 -3.08252 -0.00002 0.29588 -3.01572 0.00003 3.01148 -3.01147 -0.00001 -3.08265 -0.12145 -0.02051 3.11626 -3.12335 0.01341 0.00000 -3.10357 3.10357 -0.00001 -3.05482 0.12537 0.02089 -3.13229 -3.11572 0.01428 0.00000 3.13003 -3.13003 -0.00000 -0.02089 3.11572 3.13229 -0.01428 0.02050 3.12337 -3.11626 -0.01340 -0.12536 3.05482 -0.29591 3.01574 0.12146 3.08260 0.30472 -2.77621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.000787 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.734614e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3469 1.4404 1.0907 1.362 1.6353 1.2989 1.4207 1.4659 1.3294 1.3896 1.0854 1.4207 1.0859 1.3896 1.0859 1.4207 1.0854 1.3294 1.362 1.2989 1.3469 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 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 1 1 11 3 9 1 1 1 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 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 11 18 18 4 10 111.8706 125.1298 122.9042 139.182 107.2674 136.3441 115.7812 119.6289 121.0814 119.2533 118.9117 119.0902 121.9975 121.4487 119.3913 119.1567 121.4488 119.1567 119.3913 118.9117 121.9975 119.0902 119.6288 119.2533 121.0814 107.2673 115.7813 136.3444 139.1818 111.8707 122.9042 125.1298 124.6066 124.6065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 20 3 11 10 1 1 1 1 1 1 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 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 20 20 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 12 9 9 1 -17.4343 159.0884 -0.0015 176.6138 -176.6143 0.001 16.9294 -172.8197 -0.001 172.5416 -172.5419 0.0007 -176.6119 -6.9571 -1.1731 178.5482 -178.9586 0.7627 -0.0001 -177.8255 177.8261 0.0007 -175.0255 7.1808 1.1954 -179.4679 -178.5175 0.8193 -0.0001 179.3383 -179.3384 0.0 -1.1953 178.5174 179.4678 -0.8194 1.1733 178.9579 -178.548 -0.7633 -7.1814 175.0257 -16.9286 172.8184 6.9564 176.6135 17.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;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 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 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 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 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 5.009569 4.320496 2.500380 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 8.005078 9.558336 9.231601 7.187651 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 2.695002 4.618517 5.318679 4.617881 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 4.618002 5.318737 4.618786 2.694862 4.618690 2.807175 0.000000 C12H6N2(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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.7032,.7129,.0036;-2.5268,1.4044,.0018;-1.271,.7144,-.0004;1.1642,.7144,-.0021;2.4199,1.4044,-.0027;3.5963,.7128,.002;3.5962,-.713,.0042;2.4198,-1.4044,.0015;1.1641,-.7144,-.002;-1.2711,-.7143,-.0022;-2.5268,-1.4044,-.0016;-3.7033,-.7129,.0011;-4.6692,1.2391,.0061;2.4064,2.5047,-.004;4.5622,1.2392,.0039;4.5623,-1.239,.0064;2.4061,-2.5048,.0013;-4.6693,-1.2391,.0026;-.0534,1.4036,-.002;-.0535,-1.4036,-.0031; 2.3228153 0.4585466 0.3829494 -14.73669 -14.73668 -10.62021 -10.61980 -10.60496 -10.60495 -10.59610 -10.59567 -10.57514 -10.57471 -10.56491 -10.56491 -10.54896 -10.54851 -1.32044 -1.24528 -1.22501 -1.19124 -1.11376 -1.11174 -1.08645 -1.03730 -0.99141 -0.94747 -0.93595 -0.90877 -0.88698 -0.83916 -0.82797 -0.81188 -0.80420 -0.78466 -0.77928 -0.76955 -0.73257 -0.72024 -0.70451 -0.69692 -0.68386 -0.66428 -0.64849 -0.61286 -0.60567 -0.60337 -0.56864 -0.53864 -0.49606 -0.44723 -0.36939 -0.34546 -0.32734 -0.29690 -0.20673 -0.19668 -0.17303 -0.15288 -0.15194 -0.14647 -0.12401 -0.12355 -0.11342 -0.09851 -0.08631 -0.07306 -0.05385 -0.03367 -0.02729 -0.01763 0.01492 0.02830 0.05154 0.08976 0.12661 0.13671 0.15041 0.15796 0.16462 0.18664 0.18832 0.20039 0.21440 0.23195 0.23946 0.24158 0.24432 0.24674 0.25737 0.26796 0.27008 0.27861 0.28354 0.29643 0.29762 0.29782 0.31645 0.32028 0.33142 0.33510 0.35609 0.39444 0.41575 0.43076 0.47227 0.48443 0.49139 0.50544 0.50676 0.51679 0.52261 0.53314 0.53884 0.55747 0.55886 0.58385 0.58946 0.61459 0.64306 0.65473 0.66600 0.71727 0.71960 0.74008 0.76279 0.79595 0.81928 0.82598 0.83627 0.85615 0.86902 0.89212 0.89682 0.90377 0.99441 0.99566 1.00721 1.03262 1.05051 1.05768 1.06250 1.06746 1.09021 1.10489 1.10516 1.13857 1.14427 1.15268 1.19121 1.33511 1.36048 1.36547 1.39858 1.41596 1.42121 1.45966 1.46515 1.46940 1.48137 1.50624 1.52089 1.52152 1.54372 1.55303 1.55688 1.57923 1.57959 1.62500 1.64548 1.66651 1.67038 1.68738 1.69562 1.73989 1.75857 1.80856 1.82333 1.82944 1.86083 1.86394 1.89026 1.92627 1.93917 1.95009 1.98538 1.98556 1.99762 2.03612 2.05544 2.05712 2.09448 2.09900 2.10345 2.10759 2.12773 2.12886 2.18261 2.21288 2.21420 2.24230 2.24590 2.26040 2.26132 2.29385 2.30654 2.30741 2.31303 2.34994 2.38293 2.39890 2.42872 2.47851 2.51435 2.56127 2.56418 2.69783 2.71797 2.75598 2.81421 2.85561 2.89108 2.90437 2.92712 2.98538 3.07696 3.11580 3.27691 3.47960 3.61516 3.69379 3.74458 3.75006 3.79601 3.80627 3.83141 3.97612 4.08232 4.08569 4.09669 4.22233 4.36650 4.49184 1-A. -0.3637 -0.0003 0.4969 0.6158 39.3038 -55.3666 -74.4704 0.0029 -1.1135 -0.0062 69.4816 -25.1889 -44.2927 0.0029 -1.1135 -0.0062 -40.2787 -0.0116 0.4585 18.3550 0.0038 2.8241 1.4970 0.0070 3.0958 -0.0862 -900.8033 -544.5275 -71.3802 0.0362 -5.1286 0.0455 -0.0760 -1.1688 -0.0046 -354.9499 -508.0744 -116.3169 0.0118 -7.6691 -0.0180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6942,1.7103,.0132;.8803,.6492,-.1467;-.4427,.3408,-.0484;-2.4905,-.7647,-.0403;-3.1989,-1.9958,-.0092;-4.5874,-1.9708,.0405;-5.3073,-.7461,.0354;-4.6537,.4789,-.0196;-3.2334,.499,-.0457;-1.2714,1.7506,-.0544;-.3582,2.7559,-.1556;.9643,2.952,.008;2.7695,1.6559,.1873;-2.6408,-2.9265,-.0295;-5.1364,-2.9072,.0734;-6.3926,-.7703,.0644;-5.1953,1.4191,-.0478;1.4391,3.9192,.1778;-1.1631,-.7383,-.1088;-2.5644,1.6455,-.1189; 0.000000 1.346888 0.000000 2.538845 1.361996 0.000000 4.862124 3.656829 2.327153 0.000000 6.138270 4.863592 3.613578 1.420703 0.000000 7.280796 6.065874 4.746577 2.420387 1.389596 0.000000 7.419995 6.345607 4.985298 2.817948 2.451362 1.420652 0.000000 6.466321 5.538055 4.213354 2.495306 2.870655 2.451364 1.389597 0.000000 5.074623 4.117638 2.795154 1.465924 2.495308 2.817951 2.420386 1.420701 0.000000 2.966695 2.418996 1.635314 2.795154 4.213356 4.985300 4.746577 3.613577 2.327153 0.000000 2.309610 2.443878 2.418996 4.117640 5.538059 6.345612 6.065878 4.863596 3.656833 1.361998 0.000000 1.440411 2.309609 2.966689 5.074620 6.466318 7.419993 7.280796 6.138270 4.862124 2.538846 1.346888 0.000000 1.090678 2.166639 3.478998 5.794722 6.999689 8.203585 8.427846 7.518796 6.117799 4.049298 3.333240 2.229627 0.000000 6.347739 5.019642 3.937899 2.166995 1.085387 2.169661 3.445091 3.955815 3.476393 4.873433 6.125027 6.895985 7.093415 0.000000 8.245138 6.992617 5.709222 3.406472 2.142752 1.085934 2.168120 3.421568 3.903558 6.053827 7.413137 8.458886 9.128994 2.497836 0.000000 8.458888 7.413133 6.053825 3.903556 3.421566 2.168119 1.085934 2.142752 3.406471 5.709222 6.992621 8.245138 9.478732 4.328307 2.478785 0.000000 6.895989 6.125024 4.873431 3.476391 3.955815 3.445092 2.169662 1.085387 2.166993 3.937898 5.019647 6.347741 7.971871 5.040803 4.328309 2.497836 0.000000 2.229627 3.333239 4.049292 6.117797 7.518795 8.427847 8.203586 6.999691 5.794723 3.479000 2.166639 1.090678 2.625402 7.971868 9.478732 9.128996 7.093419 0.000000 3.764956 2.470217 1.298882 1.329372 2.394925 3.642391 4.146729 3.697773 2.412627 2.491791 3.586047 4.261206 4.613625 2.641578 4.530379 5.232456 4.573470 5.342773 0.000000 4.261211 3.586047 2.491792 2.412627 3.697775 4.146731 3.642392 2.394925 1.329373 1.298882 2.470221 3.764959 5.342778 4.573473 5.232459 4.530379 2.641577 4.613629 2.765176 0.000000 C12H6N2(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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.7263,.7202,.0774;-2.4881,1.2219,-.0932;-1.1906,.8177,-.0026;1.135,.733,-.0108;2.3697,1.4353,.009;3.5544,.7103,.0529;3.5544,-.7103,.0529;2.3697,-1.4353,.009;1.135,-.733,-.0108;-1.1906,-.8177,-.0027;-2.4881,-1.2219,-.0932;-3.7263,-.7202,.0775;-4.6245,1.3127,.2558;2.3601,2.5204,-.0152;4.5024,1.2394,.0771;4.5024,-1.2394,.0771;2.3601,-2.5204,-.0152;-4.6245,-1.3127,.2558;-.0232,1.3826,-.0734;-.0232,-1.3826,-.0734; 2.3793731 0.4676958 0.3912987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 7 7 0.026491838 -0.032038344 0.004336757 -0.041834628 0.030542123 -0.016564098 0.021230641 -0.094434205 0.012153942 0.050377753 0.006139466 0.002460386 0.052872400 -0.010725819 0.000310936 -0.048228800 0.006577179 -0.000113258 -0.017737696 -0.045435789 -0.000016428 0.016328808 0.051423091 -0.000357080 0.029828193 0.041030390 0.002599001 -0.072313014 0.064583075 0.011397243 0.006493273 -0.051563346 -0.016144662 -0.015164364 0.038765405 0.004064996 -0.005009723 0.005019443 0.002747005 -0.003907587 0.007288945 -0.000403944 0.006353165 0.006862742 0.000006239 0.009080675 0.002284398 0.000122478 0.004456458 -0.006966752 -0.000249639 0.001930333 -0.006801717 0.002766370 -0.030375351 0.027337035 -0.004729829 0.009127626 -0.039887322 -0.004386415 0.094434205 0.028286272 11 -569.468757269 PT7929.400S 2020-01-30T22:12:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N -0.063669 0.202723 0.264351 0.295625 -0.001765 -0.040809 -0.040790 -0.001807 0.295650 0.264310 0.202758 -0.063749 0.276169 0.242630 0.239037 0.239045 0.242636 0.276148 -0.414227 -0.414262 2.00000 -14.72739 -14.72738 -10.64116 -10.64106 -10.63769 -10.63768 -10.59338 -10.59298 -10.59154 -10.59121 -10.53150 -10.53150 -10.52592 -10.52546 -1.35357 -1.28974 -1.25092 -1.18264 -1.12967 -1.12256 -1.08230 -1.04683 -1.01485 -0.94214 -0.94064 -0.93213 -0.88620 -0.86501 -0.84451 -0.82304 -0.80173 -0.79054 -0.77969 -0.77264 -0.75398 -0.73020 -0.72311 -0.69020 -0.68347 -0.66270 -0.66227 -0.62989 -0.60170 -0.59266 -0.56201 -0.52369 -0.47167 -0.44809 -0.39223 -0.33474 -0.30271 -0.29544 -0.20875 -0.18892 -0.17022 -0.16874 -0.14175 -0.13580 -0.13299 -0.12703 -0.09654 -0.08716 -0.08424 -0.06291 -0.04175 -0.02731 -0.02154 0.00396 0.02421 0.03396 0.04682 0.09687 0.13471 0.14169 0.14617 0.14670 0.16858 0.19223 0.19316 0.20843 0.21455 0.23079 0.23568 0.23698 0.25172 0.25290 0.26948 0.27425 0.28209 0.28312 0.29111 0.29779 0.29973 0.31459 0.31938 0.32671 0.33659 0.35667 0.36500 0.39898 0.42233 0.45638 0.46856 0.49079 0.49328 0.50227 0.53111 0.53249 0.53372 0.55098 0.56498 0.56773 0.57742 0.58076 0.61132 0.63079 0.63691 0.64047 0.66011 0.69290 0.72054 0.73888 0.74355 0.78435 0.80549 0.83158 0.83919 0.86084 0.88928 0.90748 0.91873 0.91959 0.98428 0.99038 0.99599 1.02013 1.06554 1.07006 1.07938 1.08492 1.12117 1.12246 1.14563 1.14929 1.19230 1.21736 1.24561 1.26257 1.30924 1.36713 1.39143 1.39740 1.41024 1.44043 1.45145 1.45771 1.46787 1.50059 1.52439 1.52944 1.55363 1.56267 1.57759 1.58258 1.60092 1.61879 1.62479 1.66034 1.66514 1.67984 1.71178 1.71864 1.74519 1.77789 1.80187 1.83754 1.86994 1.90698 1.91472 1.94830 1.96136 1.98402 2.01665 2.02037 2.03578 2.08595 2.09148 2.10350 2.10430 2.12366 2.12680 2.13494 2.14595 2.16886 2.19746 2.22156 2.24319 2.26182 2.28154 2.28571 2.28930 2.32527 2.33270 2.36413 2.36477 2.40582 2.41622 2.43458 2.45221 2.54738 2.56891 2.57571 2.69542 2.70061 2.75098 2.80617 2.85386 2.90214 2.91959 2.94450 2.97547 3.03588 3.14210 3.16556 3.30681 3.51607 3.68729 3.70259 3.76738 3.78913 3.81838 3.83758 3.88202 4.01784 4.10982 4.11584 4.12914 4.30303 4.39780 4.51791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N -0.057346 0.210958 0.335351 0.312048 -0.038285 -0.045007 -0.045008 -0.038286 0.312049 0.335352 0.210959 -0.057345 0.285023 0.223707 0.223152 0.223152 0.223707 0.285023 -0.449601 -0.449602 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9488 0.0000 0.8452 4.0383 35.9822 -53.1858 -75.0333 -0.0000 -2.3988 -0.0000 66.7279 -22.4401 -44.2877 -0.0000 -2.3988 -0.0000 -83.4007 0.0001 0.4829 4.7864 0.0003 16.3771 0.0843 -0.0000 3.0364 0.0002 -914.5032 -510.7033 -74.1591 -0.0003 -53.5253 -0.0002 -0.0002 -2.8172 -0.0000 -335.5926 -500.7291 -115.3514 -0.0009 -9.1873 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -569.4687573 5.526E-9 2.031E-5 32.5964064,0.3514416,-32.947848,28.9742583,1.0599473,0.5544768 C01 [X(C12H6N2)] 1.3407348 0.7895187 0.3214337 -0.000012645 0.000058694 0.000012830 -0.000015005 -0.000031753 -0.000015281 -0.000010630 0.000032457 -0.000001277 0.000044456 -0.000040264 0.000003885 0.000020469 0.000004447 -0.000003744 -0.000030424 0.000016898 0.000000881 -0.000000069 -0.000034002 0.000001355 0.000012235 0.000014933 -0.000003736 -0.000012746 0.000058626 0.000001437 0.000026082 -0.000023826 0.000001553 -0.000037468 0.000000739 -0.000014828 0.000045585 -0.000038902 0.000009118 -0.000000989 -0.000006281 -0.000000332 -0.000003040 -0.000000004 0.000000584 0.000005645 -0.000001595 -0.000000001 0.000001375 0.000005800 -0.000000086 -0.000001627 -0.000002724 0.000000608 -0.000005998 0.000002081 0.000000381 -0.000022371 0.000009063 0.000003070 -0.000002834 -0.000024388 0.000003582 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6942,1.7103,.0132;.8803,.6492,-.1467;-.4427,.3408,-.0484;-2.4905,-.7647,-.0403;-3.1989,-1.9958,-.0092;-4.5874,-1.9708,.0405;-5.3073,-.7461,.0354;-4.6537,.4789,-.0196;-3.2334,.499,-.0457;-1.2714,1.7506,-.0544;-.3582,2.7559,-.1556;.9643,2.952,.008;2.7695,1.6559,.1873;-2.6408,-2.9265,-.0295;-5.1364,-2.9072,.0734;-6.3926,-.7703,.0644;-5.1953,1.4191,-.0478;1.4391,3.9192,.1778;-1.1631,-.7383,-.1088;-2.5644,1.6455,-.1189; Gaussian 16 GINC-BELVIS18 ZGHIDA phenazine-H2+.a3.q2.m1 EM64L-G16RevB.01 54 C1[X(C12H6N2)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6942,1.7103,.0132;.8803,.6492,-.1467;-.4427,.3408,-.0484;-2.4905,-.7647,-.0403;-3.1989,-1.9958,-.0092;-4.5874,-1.9708,.0405;-5.3073,-.7461,.0354;-4.6537,.4789,-.0196;-3.2334,.499,-.0457;-1.2714,1.7506,-.0544;-.3582,2.7559,-.1556;.9643,2.952,.008;2.7695,1.6559,.1873;-2.6408,-2.9265,-.0295;-5.1364,-2.9072,.0734;-6.3926,-.7703,.0644;-5.1953,1.4191,-.0478;1.4391,3.9192,.1778;-1.1631,-.7383,-.1088;-2.5644,1.6455,-.1189; phenazine-H2+.a3.q2.m1 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3469 1.4404 1.0907 1.362 1.6353 1.2989 1.4207 1.4659 1.3294 1.3896 1.0854 1.4207 1.0859 1.3896 1.0859 1.4207 1.0854 1.3294 1.362 1.2989 1.3469 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 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 1 1 11 3 9 1 1 1 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 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 11 18 18 4 10 111.8706 125.1298 122.9042 139.182 107.2674 136.3441 115.7812 119.6289 121.0814 119.2533 118.9117 119.0902 121.9975 121.4487 119.3913 119.1567 121.4488 119.1567 119.3913 118.9117 121.9975 119.0902 119.6288 119.2533 121.0814 107.2673 115.7813 136.3444 139.1818 111.8707 122.9042 125.1298 124.6066 124.6065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 20 3 11 10 10 1 1 1 1 1 1 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 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 20 20 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 12 9 9 1 18 -17.4343 159.0884 -0.0015 176.6138 -176.6143 0.001 16.9294 -172.8197 -0.001 172.5416 -172.5419 0.0007 -176.6119 -6.9571 -1.1731 178.5482 -178.9586 0.7627 -0.0001 -177.8255 177.8261 0.0007 -175.0255 7.1808 1.1954 -179.4679 -178.5175 0.8193 -0.0001 179.3383 -179.3384 0.0 -1.1953 178.5174 179.4678 -0.8194 1.1733 178.9579 -178.548 -0.7633 -7.1814 175.0257 -16.9286 172.8184 6.9564 176.6135 17.4362 -159.0891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00730 0.00921 0.00994 0.01120 0.01347 0.01389 0.01683 0.01997 0.02012 0.02073 0.02230 0.02383 0.02398 0.02684 0.02722 0.02732 0.02841 0.03197 0.04675 0.07986 0.09424 0.09471 0.10939 0.11351 0.11547 0.12332 0.12630 0.15142 0.15391 0.17493 0.18781 0.18846 0.19524 0.24979 0.28302 0.30163 0.33071 0.35175 0.35245 0.36493 0.36498 0.36611 0.36660 0.37480 0.37596 0.39850 0.42041 0.44697 0.46595 0.50134 0.50567 0.53619 0.58886 0.65463 Angle between quadratic step and forces= 60.37 degrees. 1 2 0.00019942 0.00000009 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.54525 2.72198 2.06108 2.57380 3.09030 2.45453 2.68474 2.77020 2.51215 2.62595 2.05108 2.68464 2.05212 2.62596 2.05212 2.68474 2.05108 2.51215 2.57380 2.45453 2.54525 2.06108 1.95251 2.18393 2.14508 2.42918 1.87217 2.37965 2.02076 2.08792 2.11327 2.08136 2.07540 2.07852 2.12926 2.11968 2.08377 2.07968 2.11968 2.07968 2.08377 2.07540 2.12926 2.07852 2.08792 2.08136 2.11327 1.87217 2.02076 2.37966 2.42918 1.95251 2.14508 2.18393 2.17479 2.17479 -0.30429 2.77662 -0.00003 3.08249 -3.08250 0.00002 0.29547 -3.01627 -0.00002 3.01142 -3.01142 0.00001 -3.08246 -0.12142 -0.02047 3.11625 -3.12342 0.01331 -0.00000 -3.10364 3.10365 0.00001 -3.05477 0.12533 0.02086 -3.13230 -3.11572 0.01430 -0.00000 3.13004 -3.13004 -0.00000 -0.02086 3.11572 3.13230 -0.01430 0.02048 3.12340 -3.11625 -0.01332 -0.12534 3.05478 -0.29546 3.01625 0.12141 3.08249 0.30432 -2.77663 0.00002 -0.00004 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00014 0.00000 0.00005 -0.00059 0.00010 -0.00001 0.00015 -0.00010 0.00007 -0.00000 -0.00008 -0.00000 0.00007 -0.00000 -0.00001 -0.00000 -0.00010 0.00004 0.00010 0.00008 0.00000 0.00010 -0.00010 0.00000 -0.00039 0.00020 -0.00027 0.00010 -0.00003 0.00006 -0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00007 0.00006 0.00001 0.00006 -0.00007 0.00002 -0.00004 0.00003 -0.00002 -0.00003 0.00006 0.00020 0.00009 -0.00027 -0.00039 0.00010 0.00000 -0.00010 -0.00007 -0.00006 -0.00040 -0.00033 0.00003 0.00005 -0.00005 -0.00002 0.00037 0.00058 0.00002 0.00010 -0.00010 -0.00001 -0.00024 -0.00002 -0.00003 -0.00001 0.00005 0.00008 0.00000 0.00007 -0.00008 -0.00001 -0.00006 0.00003 0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00007 -0.00002 0.00005 -0.00039 -0.00056 0.00003 0.00022 0.00037 0.00034 0.00008 -0.00014 0.00000 0.00005 -0.00059 0.00010 -0.00001 0.00015 -0.00010 0.00007 -0.00000 -0.00008 -0.00000 0.00007 -0.00000 -0.00001 -0.00000 -0.00010 0.00004 0.00010 0.00008 0.00000 0.00010 -0.00010 0.00000 -0.00039 0.00020 -0.00027 0.00010 -0.00003 0.00006 -0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00007 0.00006 0.00001 0.00006 -0.00007 0.00002 -0.00004 0.00003 -0.00002 -0.00003 0.00006 0.00020 0.00009 -0.00027 -0.00039 0.00010 0.00000 -0.00010 -0.00007 -0.00006 -0.00040 -0.00033 0.00003 0.00005 -0.00005 -0.00002 0.00037 0.00058 0.00002 0.00010 -0.00010 -0.00001 -0.00024 -0.00002 -0.00003 -0.00001 0.00005 0.00008 0.00000 0.00007 -0.00008 -0.00001 -0.00006 0.00003 0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00007 -0.00002 0.00005 -0.00039 -0.00056 0.00003 0.00022 0.00037 0.00034 2.54533 2.72184 2.06108 2.57385 3.08971 2.45463 2.68473 2.77035 2.51205 2.62602 2.05108 2.68456 2.05211 2.62602 2.05211 2.68473 2.05108 2.51205 2.57385 2.45463 2.54533 2.06108 1.95261 2.18382 2.14509 2.42879 1.87236 2.37939 2.02086 2.08789 2.11332 2.08133 2.07542 2.07854 2.12921 2.11969 2.08370 2.07974 2.11969 2.07974 2.08370 2.07542 2.12921 2.07854 2.08789 2.08133 2.11332 1.87237 2.02086 2.37939 2.42879 1.95261 2.14509 2.18382 2.17473 2.17473 -0.30469 2.77629 -0.00000 3.08255 -3.08255 0.00000 0.29585 -3.01569 0.00000 3.01152 -3.01152 0.00000 -3.08270 -0.12145 -0.02051 3.11625 -3.12336 0.01339 0.00000 -3.10357 3.10357 0.00000 -3.05483 0.12536 0.02089 -3.13228 -3.11571 0.01430 0.00000 3.13003 -3.13003 0.00000 -0.02089 3.11571 3.13228 -0.01430 0.02051 3.12336 -3.11625 -0.01339 -0.12536 3.05483 -0.29585 3.01569 0.12145 3.08270 0.30469 -2.77629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.000807 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.689334e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 2 12 13 3 10 19 5 9 19 6 14 7 15 8 16 9 17 20 11 20 12 18 1.3469 1.4404 1.0907 1.362 1.6353 1.2989 1.4207 1.4659 1.3294 1.3896 1.0854 1.4207 1.0859 1.3896 1.0859 1.4207 1.0854 1.3294 1.362 1.2989 1.3469 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 12 1 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 1 1 11 3 9 1 1 1 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 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 14 14 7 15 15 8 16 16 9 17 17 8 20 20 11 20 20 12 11 18 18 4 10 111.8706 125.1298 122.9042 139.182 107.2674 136.3441 115.7812 119.6289 121.0814 119.2533 118.9117 119.0902 121.9975 121.4487 119.3913 119.1567 121.4488 119.1567 119.3913 118.9117 121.9975 119.0902 119.6288 119.2533 121.0814 107.2673 115.7813 136.3444 139.1818 111.8707 122.9042 125.1298 124.6066 124.6065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 9 19 19 5 5 19 19 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 20 3 11 10 1 1 1 1 1 1 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 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 5 5 9 9 9 9 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 20 20 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 14 6 14 8 20 8 20 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 20 4 20 10 10 12 12 9 9 1 -17.4343 159.0884 -0.0015 176.6138 -176.6143 0.001 16.9294 -172.8197 -0.001 172.5416 -172.5419 0.0007 -176.6119 -6.9571 -1.1731 178.5482 -178.9586 0.7627 -0.0001 -177.8255 177.8261 0.0007 -175.0255 7.1808 1.1954 -179.4679 -178.5175 0.8193 -0.0001 179.3383 -179.3384 0.0 -1.1953 178.5174 179.4678 -0.8194 1.1733 178.9579 -178.548 -0.7633 -7.1814 175.0257 -16.9286 172.8184 6.9564 176.6135 17.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 240 A 240 A 240 434 240 45 45 746.6910543389 20 20 20 1.00e+00 60 F 0.000000 1.346888 0.000000 2.538845 1.361996 0.000000 4.862124 3.656829 2.327153 0.000000 6.138270 4.863592 3.613578 1.420703 0.000000 7.280796 6.065874 4.746577 2.420387 1.389596 0.000000 7.419995 6.345607 4.985298 2.817948 2.451362 1.420652 0.000000 6.466321 5.538055 4.213354 2.495306 2.870655 2.451364 1.389597 0.000000 5.074623 4.117638 2.795154 1.465924 2.495308 2.817951 2.420386 1.420701 0.000000 2.966695 2.418996 1.635314 2.795154 4.213356 4.985300 4.746577 3.613577 2.327153 0.000000 2.309610 2.443878 2.418996 4.117640 5.538059 6.345612 6.065878 4.863596 3.656833 1.361998 0.000000 1.440411 2.309609 2.966689 5.074620 6.466318 7.419993 7.280796 6.138270 4.862124 2.538846 1.346888 0.000000 1.090678 2.166639 3.478998 5.794722 6.999689 8.203585 8.427846 7.518796 6.117799 4.049298 3.333240 2.229627 0.000000 6.347739 5.019642 3.937899 2.166995 1.085387 2.169661 3.445091 3.955815 3.476393 4.873433 6.125027 6.895985 7.093415 0.000000 8.245138 6.992617 5.709222 3.406472 2.142752 1.085934 2.168120 3.421568 3.903558 6.053827 7.413137 8.458886 9.128994 2.497836 0.000000 8.458888 7.413133 6.053825 3.903556 3.421566 2.168119 1.085934 2.142752 3.406471 5.709222 6.992621 8.245138 9.478732 4.328307 2.478785 0.000000 6.895989 6.125024 4.873431 3.476391 3.955815 3.445092 2.169662 1.085387 2.166993 3.937898 5.019647 6.347741 7.971871 5.040803 4.328309 2.497836 0.000000 2.229627 3.333239 4.049292 6.117797 7.518795 8.427847 8.203586 6.999691 5.794723 3.479000 2.166639 1.090678 2.625402 7.971868 9.478732 9.128996 7.093419 0.000000 3.764956 2.470217 1.298882 1.329372 2.394925 3.642391 4.146729 3.697773 2.412627 2.491791 3.586047 4.261206 4.613625 2.641578 4.530379 5.232456 4.573470 5.342773 0.000000 4.261211 3.586047 2.491792 2.412627 3.697775 4.146731 3.642392 2.394925 1.329373 1.298882 2.470221 3.764959 5.342778 4.573473 5.232459 4.530379 2.641577 4.613629 2.765176 0.000000 C12H6N2(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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.7263,.7202,.0774;-2.4881,1.2219,-.0932;-1.1906,.8177,-.0026;1.135,.733,-.0108;2.3697,1.4353,.009;3.5544,.7103,.0529;3.5544,-.7103,.0529;2.3697,-1.4353,.009;1.135,-.733,-.0108;-1.1906,-.8177,-.0027;-2.4881,-1.2219,-.0932;-3.7263,-.7202,.0775;-4.6245,1.3127,.2558;2.3601,2.5204,-.0152;4.5024,1.2394,.0771;4.5024,-1.2394,.0771;2.3601,-2.5204,-.0152;-4.6245,-1.3127,.2558;-.0232,1.3826,-.0734;-.0232,-1.3826,-.0734; 2.3793731 0.4676958 0.3912987 1 -569.468757269 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=426768091. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.39D-14 1.59D-09 XBig12= 6.76D+03 7.54D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.39D-14 1.59D-09 XBig12= 2.34D+03 9.76D+00. 60 vectors produced by pass 2 Test12= 1.39D-14 1.59D-09 XBig12= 1.87D+01 6.10D-01. 60 vectors produced by pass 3 Test12= 1.39D-14 1.59D-09 XBig12= 1.19D-01 6.92D-02. 60 vectors produced by pass 4 Test12= 1.39D-14 1.59D-09 XBig12= 3.19D-04 2.70D-03. 60 vectors produced by pass 5 Test12= 1.39D-14 1.59D-09 XBig12= 5.07D-07 8.39D-05. 24 vectors produced by pass 6 Test12= 1.39D-14 1.59D-09 XBig12= 8.64D-10 3.01D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 1.59D-09 XBig12= 9.07D-13 1.22D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 1.59D-09 XBig12= 8.84D-16 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 388 with 63 vectors. Isotropic polarizability for W= 0.000000 178.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3396.600S 2020-01-30T22:19:49.000 -14.72739 -14.72738 -10.64116 -10.64106 -10.63769 -10.63768 -10.59338 -10.59298 -10.59154 -10.59121 -10.53150 -10.53150 -10.52592 -10.52546 -1.35357 -1.28974 -1.25092 -1.18264 -1.12967 -1.12256 -1.08230 -1.04683 -1.01485 -0.94214 -0.94064 -0.93213 -0.88620 -0.86501 -0.84451 -0.82304 -0.80173 -0.79054 -0.77969 -0.77264 -0.75398 -0.73020 -0.72311 -0.69020 -0.68347 -0.66270 -0.66227 -0.62989 -0.60170 -0.59266 -0.56201 -0.52369 -0.47167 -0.44809 -0.39223 -0.33474 -0.30271 -0.29544 -0.20875 -0.18892 -0.17022 -0.16874 -0.14175 -0.13580 -0.13299 -0.12703 -0.09654 -0.08716 -0.08424 -0.06291 -0.04175 -0.02731 -0.02154 0.00396 0.02421 0.03396 0.04682 0.09687 0.13471 0.14169 0.14617 0.14670 0.16858 0.19223 0.19316 0.20843 0.21455 0.23079 0.23568 0.23698 0.25172 0.25290 0.26948 0.27425 0.28209 0.28312 0.29111 0.29779 0.29973 0.31459 0.31938 0.32671 0.33659 0.35667 0.36500 0.39898 0.42233 0.45638 0.46856 0.49079 0.49328 0.50227 0.53111 0.53249 0.53372 0.55098 0.56498 0.56773 0.57742 0.58076 0.61132 0.63079 0.63691 0.64047 0.66011 0.69290 0.72054 0.73888 0.74355 0.78435 0.80549 0.83158 0.83919 0.86084 0.88928 0.90748 0.91873 0.91959 0.98428 0.99038 0.99599 1.02013 1.06554 1.07006 1.07938 1.08492 1.12117 1.12246 1.14563 1.14929 1.19230 1.21736 1.24561 1.26257 1.30924 1.36713 1.39143 1.39740 1.41024 1.44043 1.45145 1.45771 1.46787 1.50059 1.52439 1.52944 1.55363 1.56267 1.57759 1.58258 1.60092 1.61879 1.62479 1.66034 1.66514 1.67984 1.71178 1.71864 1.74519 1.77789 1.80187 1.83754 1.86994 1.90698 1.91472 1.94830 1.96136 1.98402 2.01665 2.02037 2.03578 2.08595 2.09148 2.10350 2.10430 2.12366 2.12680 2.13494 2.14595 2.16886 2.19746 2.22156 2.24319 2.26182 2.28154 2.28571 2.28930 2.32527 2.33270 2.36413 2.36477 2.40582 2.41622 2.43458 2.45221 2.54738 2.56891 2.57571 2.69542 2.70061 2.75098 2.80617 2.85386 2.90214 2.91959 2.94450 2.97547 3.03588 3.14210 3.16556 3.30681 3.51607 3.68729 3.70259 3.76738 3.78913 3.81838 3.83758 3.88202 4.01784 4.10982 4.11584 4.12914 4.30303 4.39780 4.51791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N -0.057347 0.210961 0.335351 0.312048 -0.038286 -0.045008 -0.045008 -0.038287 0.312049 0.335352 0.210961 -0.057346 0.285023 0.223707 0.223152 0.223152 0.223707 0.285023 -0.449600 -0.449602 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 19 20 C C C C C C C C C C C C N N 0.227675 0.210961 0.335351 0.312048 0.185421 0.178144 0.178144 0.185420 0.312049 0.335352 0.210961 0.227677 -0.449600 -0.449602 2.00000 359.120 0.000 132.806 0.005 -0.000 43.231 1564.664 0.001 405.133 19.220 0.000 70.018 -2.6219 -0.0006 -0.0005 -0.0004 0.8998 2.8691 89.1468 89.7387 198.1294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 89.1468 89.7387 198.1294 203.4912 262.5560 274.8410 370.2645 381.6551 395.4199 407.0374 424.6111 449.7483 465.8685 484.3554 502.3518 571.9854 584.0270 614.3359 688.4303 698.6280 737.4031 737.5193 787.1201 883.9463 892.0837 905.3545 912.6832 1009.4136 1014.4100 1026.9347 1041.2487 1048.7244 1139.4663 1189.6493 1225.0215 1249.7111 1258.3300 1326.7950 1354.7274 1382.5248 1451.2130 1465.3233 1501.2822 1508.5721 1523.2867 1587.1123 1610.9528 1712.0593 3163.4462 3176.6148 3217.5319 3223.4846 3229.9721 3232.7367 5.4948 4.6093 6.0708 5.6240 5.4912 7.5687 6.1455 6.7866 5.2301 3.6805 4.5197 6.7141 7.5213 3.7831 6.7443 7.9994 6.4966 7.0369 7.9480 2.2548 4.7421 2.2636 1.2936 2.5424 1.9049 1.7288 7.4692 1.3758 3.1170 2.2514 1.4432 1.4701 1.6590 1.2667 2.6758 2.3873 1.7157 5.1957 4.3399 1.8263 3.4382 5.1786 2.7633 12.2044 3.2330 9.8446 7.1521 9.6978 1.0882 1.0965 1.0919 1.0924 1.0959 1.0989 0.0257 0.0219 0.1404 0.1372 0.2230 0.3368 0.4964 0.5824 0.4818 0.3593 0.4801 0.8002 0.9618 0.5229 1.0028 1.5420 1.3056 1.5647 2.2194 0.6484 1.5193 0.7254 0.4722 1.1704 0.8932 0.8349 3.6658 0.8259 1.8898 1.3989 0.9219 0.9526 1.2691 1.0563 2.3658 2.1967 1.6006 5.3889 4.6928 2.0567 4.2662 6.5513 3.6694 16.3644 4.4199 14.6105 10.9357 16.7480 6.4162 6.5190 6.6598 6.6879 6.7363 6.7661 16.0723 0.0002 55.5684 4.5366 0.6118 364.8508 16.8763 4.3498 64.1657 0.2215 12.3835 11.5059 19.1292 0.0335 1.8506 13.8716 1.8583 10.1927 32.1080 39.7577 0.7710 4.8281 96.3384 23.8799 14.5046 1.9942 79.5360 1.6725 29.5363 4.3572 0.0565 0.7347 0.2898 5.3226 14.7532 179.2903 13.9660 172.1839 16.9636 17.4457 42.1002 28.8021 95.4937 146.9019 71.5431 308.2775 0.0200 6.9038 63.4541 348.8883 0.0397 10.3727 40.8248 24.9574 0.04 -0.00 0.24 -0.01 0.03 -0.01 -0.00 0.02 -0.18 -0.01 -0.00 -0.13 -0.01 -0.00 0.01 -0.01 -0.00 0.22 -0.01 0.00 0.22 -0.01 0.00 0.01 -0.01 0.00 -0.13 -0.00 -0.02 -0.18 -0.01 -0.03 -0.01 0.04 0.00 0.24 0.06 -0.02 0.39 -0.01 -0.00 -0.01 -0.02 0.00 0.38 -0.02 -0.00 0.38 -0.01 0.00 -0.01 0.06 0.02 0.39 -0.00 0.00 -0.20 -0.00 -0.00 -0.20 0.01 0.02 0.19 0.01 0.02 0.24 -0.00 -0.03 0.06 -0.00 -0.02 -0.06 0.00 0.00 -0.20 0.00 0.02 -0.12 -0.00 0.02 0.12 -0.00 0.00 0.20 0.00 -0.02 0.06 0.00 -0.03 -0.06 -0.01 0.02 -0.24 -0.01 0.02 -0.20 0.02 -0.02 0.41 -0.02 0.00 -0.35 0.00 0.03 -0.22 -0.00 0.03 0.22 0.02 0.00 0.35 -0.03 -0.02 -0.41 0.00 -0.02 -0.01 -0.00 -0.02 0.01 0.09 -0.00 0.13 0.00 0.14 -0.18 -0.03 0.04 -0.21 -0.03 -0.02 0.24 -0.03 -0.02 0.14 0.01 -0.01 -0.17 0.01 0.01 -0.17 -0.03 0.02 0.14 -0.03 0.02 0.24 -0.03 -0.04 -0.21 0.00 -0.14 -0.18 0.09 0.00 0.13 0.07 -0.07 0.26 -0.04 -0.02 0.16 0.01 0.00 -0.41 0.01 -0.00 -0.41 -0.04 0.02 0.16 0.07 0.07 0.26 -0.01 0.02 0.03 -0.01 -0.02 0.03 0.02 0.20 0.08 0.04 0.07 -0.02 -0.02 -0.16 -0.09 -0.03 -0.12 -0.02 -0.11 0.02 0.09 -0.05 0.15 0.10 0.05 0.15 -0.10 0.11 0.02 -0.09 0.03 -0.12 0.02 0.02 -0.16 0.09 -0.04 0.07 0.02 -0.02 0.20 -0.08 0.06 0.22 0.24 -0.25 0.02 0.16 -0.09 0.22 0.20 0.09 0.22 -0.20 0.25 0.02 -0.16 -0.06 0.22 -0.24 -0.02 -0.17 -0.12 0.02 -0.17 0.12 0.00 -0.10 0.13 -0.01 -0.05 0.10 0.01 0.06 -0.13 0.02 0.09 -0.09 0.09 0.01 0.09 0.04 -0.08 0.15 -0.04 -0.08 -0.15 -0.09 0.01 -0.09 -0.02 0.09 0.09 -0.01 0.06 0.13 0.01 -0.05 -0.10 -0.00 -0.10 -0.13 0.01 -0.13 0.29 0.19 0.01 0.17 0.06 -0.14 0.35 -0.06 -0.14 -0.35 -0.19 0.01 -0.17 -0.01 -0.13 -0.29 0.02 0.08 -0.25 -0.02 0.08 0.25 0.23 0.03 -0.08 0.07 0.38 -0.03 -0.04 0.02 0.17 -0.10 -0.05 -0.04 -0.09 -0.05 -0.14 -0.01 -0.03 0.08 -0.01 0.03 0.08 -0.09 0.05 -0.14 -0.10 0.05 -0.04 -0.04 -0.02 0.17 0.07 -0.38 -0.03 0.23 -0.03 -0.08 0.10 -0.23 0.13 -0.09 -0.05 -0.29 -0.04 0.01 0.17 -0.04 -0.01 0.17 -0.09 0.05 -0.29 0.10 0.23 0.13 -0.05 0.07 0.02 -0.05 -0.07 0.02 -0.13 -0.03 0.05 -0.11 0.04 -0.07 -0.08 0.32 -0.03 0.07 -0.02 0.07 0.10 -0.04 -0.17 0.13 -0.01 0.08 0.13 0.01 0.08 0.10 0.04 -0.17 0.07 0.02 0.07 -0.08 -0.32 -0.03 -0.11 -0.04 -0.07 -0.13 0.03 0.05 -0.12 0.04 -0.15 0.11 -0.04 -0.43 0.11 0.02 0.14 0.11 -0.02 0.14 0.11 0.04 -0.43 -0.12 -0.04 -0.15 0.01 -0.04 0.10 0.01 0.04 0.10 -0.15 -0.04 0.09 -0.24 0.22 -0.09 -0.19 0.11 -0.03 -0.10 -0.03 0.01 -0.09 -0.09 0.00 -0.08 -0.11 -0.00 0.08 -0.11 0.00 0.09 -0.09 -0.00 0.10 -0.03 -0.01 0.19 0.11 0.03 0.24 0.22 0.09 0.15 -0.04 -0.09 -0.28 -0.29 0.23 -0.02 -0.09 -0.04 -0.11 -0.04 -0.00 0.11 -0.04 0.00 0.02 -0.09 0.05 0.28 -0.29 -0.23 -0.13 -0.02 0.00 0.13 -0.02 -0.00 -0.03 0.01 -0.08 -0.03 0.13 0.25 -0.03 0.16 -0.03 -0.00 -0.03 -0.01 0.02 -0.05 0.15 0.08 -0.02 -0.06 0.08 0.02 -0.06 0.02 0.05 0.15 -0.00 0.03 -0.01 -0.03 -0.16 -0.03 -0.03 -0.13 0.25 -0.03 -0.01 -0.08 -0.14 -0.07 -0.41 0.02 -0.04 0.30 0.06 0.02 -0.16 0.06 -0.02 -0.16 0.02 0.04 0.30 -0.14 0.07 -0.41 -0.00 0.02 -0.18 -0.00 -0.02 -0.18 -0.06 0.00 -0.16 -0.02 0.01 0.18 0.00 0.09 0.08 -0.02 -0.09 -0.07 -0.08 -0.05 -0.05 -0.04 0.03 0.11 0.04 0.03 -0.11 0.08 -0.05 0.05 0.02 -0.09 0.07 -0.00 0.09 -0.08 0.02 0.01 -0.18 0.06 0.00 0.16 -0.13 -0.02 -0.47 -0.15 -0.05 -0.10 -0.08 0.09 0.30 0.08 0.09 -0.30 0.15 -0.05 0.10 0.13 -0.02 0.47 0.03 0.00 -0.05 -0.03 0.00 0.05 -0.03 -0.03 0.02 -0.03 -0.01 -0.19 -0.02 0.14 0.23 0.03 0.00 -0.14 0.02 0.01 0.14 0.02 0.00 -0.05 0.02 -0.00 -0.05 0.02 -0.01 0.14 0.03 -0.00 -0.14 -0.02 -0.14 0.23 -0.03 0.01 -0.19 -0.03 0.03 0.02 0.09 0.04 0.40 0.02 0.02 0.41 0.02 -0.00 -0.06 0.02 0.00 -0.06 0.02 -0.02 0.41 0.09 -0.04 0.40 -0.00 -0.03 -0.06 -0.00 0.03 -0.06 0.14 -0.19 0.09 0.04 0.10 -0.10 0.07 0.23 -0.06 0.05 -0.21 0.01 -0.04 -0.04 -0.00 0.02 0.14 0.01 -0.02 0.14 -0.01 0.04 -0.04 0.00 -0.05 -0.21 -0.01 -0.07 0.23 0.06 -0.04 0.10 0.10 -0.14 -0.19 -0.09 0.17 -0.18 0.27 -0.27 -0.05 -0.07 -0.00 0.17 0.02 0.00 0.17 -0.02 0.27 -0.05 0.07 -0.17 -0.18 -0.27 0.19 -0.02 0.04 -0.19 -0.02 -0.04 -0.07 0.04 -0.00 -0.13 0.14 -0.01 -0.12 -0.26 -0.07 0.02 -0.02 -0.16 0.14 -0.08 0.05 0.24 -0.01 -0.01 0.24 0.01 -0.01 0.14 0.08 0.05 0.02 0.02 -0.16 -0.12 0.26 -0.07 -0.13 -0.14 -0.01 -0.07 -0.04 -0.00 -0.13 -0.09 0.16 0.17 -0.07 0.28 0.20 0.07 0.08 0.20 -0.07 0.08 0.17 0.07 0.28 -0.13 0.09 0.16 -0.08 -0.14 0.13 -0.08 0.14 0.13 -0.04 0.00 -0.06 -0.01 -0.01 0.14 -0.00 0.04 -0.14 -0.01 -0.04 0.09 -0.03 -0.02 0.15 -0.00 0.01 -0.20 0.00 0.01 0.20 0.03 -0.02 -0.15 0.01 -0.04 -0.09 0.00 0.04 0.14 0.01 -0.01 -0.14 0.04 0.00 0.06 -0.08 -0.02 -0.17 -0.07 -0.02 0.23 -0.01 0.03 -0.53 0.01 0.03 0.53 0.07 -0.02 -0.23 0.08 -0.02 0.17 0.03 0.01 -0.08 -0.03 0.01 0.08 0.04 -0.01 -0.00 0.04 0.02 0.05 0.05 0.15 -0.17 -0.01 -0.00 -0.27 -0.06 0.02 0.06 -0.09 -0.00 -0.04 -0.09 0.00 -0.04 -0.06 -0.02 0.06 -0.01 0.00 -0.27 0.05 -0.15 -0.17 0.04 -0.02 0.05 0.04 0.01 -0.00 0.04 0.01 -0.08 -0.09 0.02 0.45 -0.08 -0.02 0.16 -0.08 0.02 0.16 -0.09 -0.02 0.45 0.04 -0.01 -0.08 0.03 0.13 0.28 0.03 -0.13 0.28 -0.04 0.01 -0.02 -0.00 -0.15 -0.03 0.03 -0.02 0.03 -0.17 0.01 0.02 0.02 -0.26 -0.01 0.20 -0.02 0.01 0.20 0.02 0.01 0.02 0.26 -0.01 -0.17 -0.01 0.02 0.03 0.02 0.03 -0.00 0.15 -0.03 -0.04 -0.01 -0.02 0.04 0.04 0.30 0.03 -0.26 -0.05 0.09 0.17 0.00 0.09 -0.17 0.00 0.03 0.26 -0.05 0.04 -0.04 0.30 -0.04 0.35 -0.02 -0.04 -0.35 -0.02 -0.06 -0.04 -0.11 -0.06 0.14 0.11 -0.06 -0.08 -0.25 0.07 0.01 0.05 0.19 0.08 -0.07 0.15 0.07 0.08 -0.15 0.07 -0.08 -0.19 0.08 0.07 -0.07 0.01 -0.05 0.06 -0.08 0.25 0.06 0.14 -0.11 0.06 -0.04 0.11 -0.14 -0.17 -0.11 0.15 0.07 -0.26 0.24 -0.10 0.18 -0.24 -0.10 -0.18 -0.15 0.07 0.26 0.14 -0.17 0.11 0.03 -0.13 0.13 -0.03 -0.13 -0.13 -0.06 -0.03 -0.01 -0.07 0.09 -0.05 -0.03 0.03 0.31 0.11 -0.02 -0.08 0.15 0.08 0.10 0.16 0.07 -0.09 -0.16 0.07 0.09 -0.15 0.08 -0.10 -0.11 -0.02 0.08 0.03 0.03 -0.31 0.07 0.09 0.05 0.06 -0.03 0.01 -0.14 -0.13 -0.07 0.08 0.08 0.28 0.25 -0.08 -0.18 -0.25 -0.08 0.18 -0.08 0.08 -0.28 0.14 -0.13 0.07 0.03 -0.18 -0.14 -0.03 -0.18 0.14 0.27 -0.19 -0.11 0.13 0.31 0.07 0.01 -0.13 0.05 -0.05 0.11 0.02 -0.05 0.04 0.05 -0.10 -0.08 -0.02 0.10 -0.08 0.02 0.05 0.04 -0.05 0.05 0.11 -0.02 -0.01 -0.13 -0.05 -0.13 0.31 -0.07 -0.27 -0.19 0.11 0.31 -0.13 -0.16 0.11 0.04 -0.13 -0.13 -0.03 -0.07 0.13 -0.03 0.07 -0.11 0.04 0.13 -0.31 -0.13 0.16 -0.09 -0.04 -0.07 0.09 -0.04 0.07 -0.05 0.01 -0.09 -0.04 0.04 0.05 -0.02 0.00 -0.03 0.03 0.07 0.02 0.05 0.14 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.14 0.00 0.03 -0.07 0.02 -0.02 -0.00 -0.03 -0.04 -0.04 0.05 -0.05 -0.01 -0.09 0.04 -0.06 0.61 0.12 0.15 -0.12 0.05 -0.09 -0.10 0.05 0.09 -0.10 0.12 -0.15 -0.12 0.04 0.06 0.61 0.01 0.09 -0.00 0.01 -0.09 -0.00 -0.02 0.01 0.04 -0.01 -0.03 -0.01 0.01 0.02 0.08 0.01 0.00 0.36 0.01 0.00 -0.04 0.01 0.01 0.08 -0.01 0.01 -0.08 -0.00 0.00 0.04 -0.01 0.00 -0.36 -0.01 0.02 -0.08 0.01 -0.03 0.01 0.02 0.01 -0.04 -0.04 0.01 -0.05 -0.00 -0.01 -0.57 0.03 -0.01 -0.00 -0.03 -0.01 0.01 0.00 -0.01 0.57 0.03 0.01 0.04 0.01 -0.02 -0.13 -0.01 -0.02 0.13 0.01 -0.00 -0.09 0.02 -0.05 0.06 0.01 0.04 -0.04 -0.00 -0.08 -0.01 -0.05 -0.11 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.02 -0.05 0.11 0.02 -0.00 0.08 -0.01 0.01 -0.04 -0.04 0.02 0.05 0.06 0.01 0.00 -0.09 0.17 0.04 0.56 -0.12 -0.12 -0.18 -0.05 0.06 -0.19 -0.05 -0.06 -0.19 -0.12 0.12 -0.17 0.17 -0.04 0.56 0.02 -0.12 0.02 0.02 0.12 0.02 -0.00 -0.00 -0.03 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.06 -0.00 -0.01 -0.06 -0.00 -0.00 -0.06 -0.00 0.00 -0.06 -0.00 0.01 -0.06 0.00 0.01 0.06 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 0.00 -0.03 0.04 -0.00 0.17 -0.03 0.00 0.40 -0.02 0.01 0.54 -0.02 -0.01 0.54 -0.03 -0.00 0.40 0.04 0.00 0.17 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.12 -0.01 -0.00 -0.01 0.04 0.04 -0.04 0.06 0.03 0.01 -0.02 0.11 -0.04 -0.11 -0.07 -0.01 0.11 -0.07 0.01 0.02 0.11 0.04 -0.06 0.03 -0.01 -0.04 0.04 0.04 0.00 -0.00 0.01 0.00 -0.00 -0.12 -0.14 0.01 -0.57 0.08 0.12 0.22 -0.14 -0.04 0.07 0.14 -0.04 -0.07 -0.08 0.12 -0.22 0.14 0.01 0.57 0.04 -0.10 0.01 -0.04 -0.10 -0.01 0.02 -0.01 0.12 0.01 0.02 -0.02 0.00 -0.05 -0.00 -0.02 -0.01 -0.04 0.01 -0.06 0.06 0.08 0.04 0.01 -0.08 0.04 -0.01 -0.01 -0.06 -0.06 0.02 -0.01 0.04 -0.00 -0.05 0.00 -0.01 0.02 0.02 -0.02 -0.01 -0.12 -0.13 -0.02 -0.57 -0.06 -0.07 -0.30 0.10 0.01 -0.10 -0.10 0.01 0.10 0.06 -0.07 0.30 0.13 -0.02 0.57 -0.02 0.06 0.01 0.02 0.06 -0.01 0.02 -0.01 0.02 0.01 0.03 0.00 -0.01 -0.03 0.00 -0.03 -0.01 0.07 0.01 -0.06 -0.11 0.06 0.04 -0.03 -0.06 0.04 0.03 -0.01 -0.06 0.11 0.03 -0.01 -0.07 0.01 -0.03 -0.00 -0.01 0.03 -0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.14 -0.07 -0.04 0.61 0.06 0.02 0.24 -0.06 0.02 -0.24 0.07 -0.04 -0.61 0.01 -0.01 0.14 -0.03 0.04 -0.02 0.03 0.04 0.02 -0.24 0.14 0.03 -0.10 0.16 -0.05 0.14 -0.09 0.03 0.14 -0.12 0.01 -0.06 -0.12 -0.00 -0.12 -0.05 -0.00 -0.12 0.05 -0.00 -0.06 0.12 -0.00 0.14 0.12 0.01 0.14 0.09 0.03 -0.10 -0.16 -0.05 -0.24 -0.14 0.03 -0.35 -0.00 0.04 -0.24 -0.14 0.01 -0.13 -0.04 -0.01 -0.13 0.04 -0.01 -0.24 0.14 0.01 -0.35 0.00 0.04 0.25 0.08 -0.01 0.25 -0.08 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.01 -0.10 -0.01 -0.01 0.08 -0.01 0.01 0.08 0.01 0.01 -0.10 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.04 0.00 0.52 0.01 -0.02 -0.46 0.01 0.02 -0.46 0.04 -0.00 0.52 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.11 0.00 0.01 -0.01 -0.09 0.03 -0.11 0.16 -0.02 -0.08 0.02 -0.01 0.01 -0.01 -0.00 0.06 0.01 0.02 -0.06 0.01 -0.02 -0.01 -0.01 0.00 0.08 0.02 0.01 0.11 0.16 0.02 0.01 -0.09 -0.03 -0.11 0.00 -0.01 0.38 0.46 -0.16 0.06 -0.01 -0.02 0.11 -0.06 -0.08 -0.11 -0.06 0.08 -0.06 -0.01 0.02 -0.38 0.46 0.16 -0.11 -0.11 0.02 0.11 -0.11 -0.02 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.05 -0.00 0.08 -0.09 0.02 -0.12 -0.15 -0.02 -0.12 0.15 -0.02 0.08 0.09 0.02 0.01 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 -0.06 0.01 0.57 -0.10 -0.06 -0.05 -0.31 0.07 -0.05 0.31 0.07 0.57 0.10 -0.06 -0.00 0.06 0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.05 0.01 -0.00 -0.13 -0.01 -0.00 0.13 0.00 0.01 -0.05 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.02 0.03 -0.00 0.00 0.00 -0.23 -0.01 -0.01 0.65 0.01 -0.01 -0.65 -0.00 0.00 0.23 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.14 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 0.01 0.14 -0.00 -0.28 -0.62 0.04 -0.06 -0.01 -0.02 -0.02 0.05 0.01 -0.02 -0.05 0.01 -0.06 0.01 -0.02 -0.28 0.62 0.04 0.03 0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.07 -0.00 0.05 -0.12 0.01 -0.04 0.06 -0.01 0.04 0.06 0.01 -0.05 -0.12 -0.01 -0.01 0.07 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.02 -0.02 0.43 -0.13 -0.01 -0.26 0.45 0.01 0.26 0.45 -0.01 -0.43 -0.13 0.01 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.01 -0.04 -0.00 -0.02 -0.02 -0.00 0.01 0.03 0.00 0.01 -0.00 -0.00 -0.01 0.06 0.00 0.00 -0.02 0.00 -0.02 0.06 -0.00 -0.02 -0.06 -0.00 0.00 0.02 0.00 -0.01 -0.06 0.00 0.01 0.00 -0.00 0.01 -0.03 0.00 -0.02 0.02 -0.00 0.05 0.08 0.00 0.31 -0.02 0.00 -0.29 0.55 -0.00 -0.29 -0.55 -0.00 0.31 0.02 0.00 0.05 -0.08 0.00 0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.09 0.03 -0.02 0.09 0.17 -0.01 -0.08 -0.10 0.00 0.06 -0.01 0.00 -0.06 -0.01 -0.00 0.08 -0.10 -0.00 -0.09 0.17 0.01 -0.09 0.03 0.02 0.01 0.00 -0.01 0.01 0.00 0.01 -0.04 -0.05 0.07 -0.63 -0.11 -0.03 0.05 0.01 0.01 -0.05 0.01 -0.01 0.63 -0.11 0.03 0.04 -0.05 -0.07 -0.03 -0.08 0.01 0.03 -0.08 -0.01 -0.02 -0.22 -0.00 -0.04 0.05 0.01 -0.04 -0.05 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.04 0.05 0.00 -0.04 -0.05 0.01 -0.02 0.22 -0.00 0.40 0.44 -0.07 -0.23 -0.02 -0.01 0.07 -0.15 0.00 0.07 0.15 0.00 -0.23 0.02 -0.01 0.40 -0.44 -0.07 0.06 0.02 -0.00 0.06 -0.02 -0.00 -0.03 -0.06 0.00 -0.10 0.03 0.01 -0.01 -0.06 0.00 0.09 -0.01 0.00 0.02 -0.01 0.00 -0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.01 -0.00 -0.09 -0.01 -0.00 0.01 -0.06 -0.00 0.10 0.03 -0.01 0.03 -0.06 -0.00 0.35 0.55 -0.05 -0.11 -0.01 0.00 -0.10 0.12 -0.01 0.10 0.12 0.01 0.11 -0.01 -0.00 -0.35 0.55 0.05 0.03 0.05 -0.01 -0.03 0.05 0.01 0.17 0.02 -0.01 -0.16 -0.07 0.01 -0.12 -0.02 0.01 0.25 -0.14 0.01 0.06 -0.02 0.00 -0.07 -0.02 -0.00 -0.07 0.02 -0.00 0.06 0.02 0.00 0.25 0.14 0.01 -0.12 0.02 0.01 -0.16 0.07 0.01 0.17 -0.02 -0.01 0.16 0.02 -0.09 -0.15 -0.03 -0.00 -0.31 0.39 -0.02 -0.31 -0.39 -0.02 -0.15 0.03 -0.00 0.16 -0.02 -0.09 -0.08 0.11 -0.01 -0.08 -0.11 -0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.06 -0.01 0.01 -0.16 -0.29 -0.00 0.08 0.08 0.00 -0.03 0.10 -0.00 -0.03 -0.10 -0.00 0.08 -0.08 0.00 -0.16 0.29 -0.00 -0.06 0.01 0.01 -0.01 0.02 -0.00 0.01 0.02 0.00 0.06 0.07 -0.02 0.57 0.09 0.02 0.07 -0.07 0.00 0.07 0.07 0.00 0.57 -0.09 0.02 0.06 -0.07 -0.02 0.10 0.02 -0.00 0.10 -0.02 -0.00 -0.06 -0.03 0.00 -0.02 0.03 -0.00 0.10 -0.00 -0.01 -0.03 0.02 -0.00 -0.12 -0.03 -0.00 0.02 0.05 -0.00 -0.02 0.05 0.00 0.12 -0.03 0.00 0.03 0.02 0.00 -0.10 -0.00 0.01 0.02 0.03 0.00 0.06 -0.03 -0.00 0.08 0.20 0.03 0.47 -0.02 0.01 0.26 -0.36 0.01 -0.26 -0.36 -0.01 -0.47 -0.02 -0.01 -0.08 0.20 -0.03 0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.02 0.05 0.00 0.08 0.02 -0.00 -0.06 0.01 -0.00 -0.07 0.04 -0.00 0.25 -0.06 0.01 -0.12 0.08 -0.00 -0.12 -0.08 -0.00 0.25 0.06 0.01 -0.07 -0.04 -0.00 -0.06 -0.01 -0.00 0.08 -0.02 -0.00 -0.02 -0.05 0.00 -0.07 -0.03 0.02 -0.60 -0.08 -0.02 -0.10 0.02 -0.00 -0.10 -0.02 -0.00 -0.60 0.08 -0.02 -0.07 0.03 0.02 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.13 0.06 -0.02 -0.09 -0.03 0.02 0.05 0.02 -0.02 0.29 -0.12 0.01 -0.11 0.02 -0.00 0.05 -0.00 0.00 -0.05 -0.00 -0.00 0.11 0.02 0.00 -0.29 -0.12 -0.01 -0.05 0.02 0.02 0.09 -0.03 -0.02 -0.13 0.06 0.02 -0.08 -0.30 0.05 0.45 0.02 0.00 -0.00 0.11 -0.01 0.00 0.11 0.01 -0.45 0.02 -0.00 0.08 -0.30 -0.05 -0.19 0.06 -0.00 0.19 0.06 0.00 -0.07 -0.03 0.01 0.02 0.03 -0.01 0.14 0.02 -0.01 -0.09 -0.05 -0.00 -0.03 0.08 -0.00 0.14 -0.11 0.00 -0.14 -0.11 -0.00 0.03 0.08 0.00 0.09 -0.05 0.00 -0.14 0.02 0.01 -0.02 0.03 0.01 0.07 -0.03 -0.01 0.03 0.13 0.04 0.03 0.10 -0.00 -0.22 0.58 -0.01 0.22 0.58 0.01 -0.03 0.10 0.00 -0.03 0.13 -0.04 -0.06 -0.01 0.00 0.06 -0.01 -0.00 0.21 0.18 -0.01 -0.18 -0.11 0.01 -0.33 0.01 0.01 -0.13 0.23 -0.01 -0.10 -0.02 -0.00 0.05 -0.05 0.00 0.05 0.05 0.00 -0.10 0.02 -0.00 -0.13 -0.23 -0.01 -0.33 -0.01 0.01 -0.18 0.11 0.01 0.21 -0.18 -0.01 0.05 -0.07 -0.09 -0.04 -0.01 0.00 0.05 -0.03 0.01 0.05 0.03 0.01 -0.04 0.01 0.00 0.05 0.07 -0.09 0.40 -0.04 0.00 0.40 0.04 0.00 0.04 0.02 -0.00 -0.06 0.01 0.00 0.02 0.00 -0.00 0.07 0.06 0.00 -0.04 -0.11 0.00 -0.05 0.26 -0.00 -0.05 -0.26 -0.00 -0.04 0.11 0.00 0.07 -0.06 0.00 0.02 -0.00 -0.00 -0.06 -0.01 0.00 0.04 -0.02 -0.00 0.02 -0.02 -0.01 0.27 -0.13 0.01 0.35 -0.43 0.02 0.35 0.43 0.02 0.27 0.13 0.01 0.02 0.02 -0.01 -0.03 0.01 -0.00 -0.03 -0.01 -0.00 -0.16 -0.00 0.02 0.41 -0.00 -0.01 -0.37 -0.04 -0.01 0.20 -0.04 -0.01 -0.13 -0.03 -0.00 0.02 0.02 0.00 0.02 -0.02 0.00 -0.13 0.03 -0.00 0.20 0.04 -0.01 -0.37 0.04 -0.01 0.41 0.00 -0.01 -0.16 0.00 0.02 -0.15 0.03 0.05 0.24 -0.04 0.01 0.09 -0.09 -0.01 0.09 0.09 -0.01 0.24 0.04 0.01 -0.15 -0.03 0.05 0.02 0.08 0.00 0.02 -0.08 0.00 0.15 0.06 -0.01 -0.13 -0.04 0.01 -0.19 -0.07 0.01 -0.03 0.10 -0.01 -0.24 0.04 -0.01 0.19 -0.09 0.01 -0.19 -0.09 -0.01 0.24 0.04 0.01 0.03 0.10 0.01 0.19 -0.07 -0.01 0.13 -0.04 -0.01 -0.15 0.06 0.01 0.00 -0.19 -0.05 0.27 0.05 0.02 -0.02 0.34 -0.00 0.02 0.34 0.00 -0.27 0.05 -0.02 -0.00 -0.19 0.05 0.26 -0.00 -0.00 -0.26 -0.00 0.00 -0.23 -0.10 0.03 0.41 0.03 -0.02 -0.29 0.04 -0.01 0.21 0.01 -0.00 -0.16 -0.00 -0.00 0.07 -0.03 0.00 -0.07 -0.03 -0.00 0.16 -0.00 0.00 -0.21 0.01 0.00 0.29 0.04 0.01 -0.41 0.03 0.02 0.23 -0.10 -0.03 -0.03 0.24 0.04 0.19 -0.00 0.01 0.02 0.08 -0.01 -0.02 0.08 0.01 -0.19 -0.00 -0.01 0.03 0.24 -0.04 -0.03 0.02 0.00 0.03 0.02 -0.00 0.05 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.03 0.01 -0.58 0.38 0.11 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.58 0.38 -0.11 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.03 0.01 0.58 -0.38 -0.11 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.58 0.38 -0.11 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.05 0.03 0.00 -0.05 0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.26 -0.01 -0.57 -0.32 -0.01 0.57 -0.32 0.01 -0.00 0.26 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.04 -0.03 -0.00 -0.04 0.03 -0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.43 0.01 0.49 0.28 0.01 0.49 -0.28 0.01 0.00 0.43 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.00 -0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.00 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.65 -0.01 0.23 0.12 0.01 -0.23 0.12 -0.01 0.00 0.65 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.03 -0.02 -0.00 -0.03 0.02 -0.00 0.00 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.56 -0.01 0.37 0.21 0.01 0.37 -0.21 0.01 -0.00 -0.56 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 7 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 7 7 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 14.00307 178.05310 758.49443 3858.79261 4612.18337 1.0 -0.0 -0.00159 0.0 1.0 -0.0 0.00159 0.0 1.0 asymmetric 1 0.11419 0.02245 0.01878 2.37937 0.46770 0.39130 364162.9 128.26 129.11 285.06 292.78 377.76 395.43 532.73 549.12 568.92 585.64 610.92 647.09 670.28 696.88 722.77 822.96 840.28 883.89 990.50 1005.17 1060.96 1061.13 1132.49 1271.80 1283.51 1302.60 1313.15 1452.32 1459.51 1477.53 1498.12 1508.88 1639.44 1711.64 1762.53 1798.06 1810.46 1908.96 1949.15 1989.14 2087.97 2108.27 2160.01 2170.50 2191.67 2283.50 2317.80 2463.27 4551.49 4570.44 4629.31 4637.88 4647.21 4651.19 0.138702 0.149160 0.150104 0.103004 -569.330055 -569.319597 -569.318653 -569.365754 93.599 42.300 99.132 0.000 0.000 0.000 0.889 2.981 41.438 0.889 2.981 30.980 91.822 36.338 26.714 1 0.602 1.957 3.679 2 0.602 1.956 3.666 3 0.637 1.842 2.150 4 0.639 1.835 2.101 5 0.670 1.741 1.645 6 0.677 1.720 1.566 7 0.742 1.533 1.079 8 0.751 1.509 1.033 9 0.762 1.480 0.980 10 0.772 1.455 0.937 11 0.787 1.417 0.876 12 0.809 1.361 0.797 13 0.823 1.326 0.749 14 0.840 1.285 0.698 15 0.858 1.245 0.652 16 0.928 1.092 0.500 17 0.941 1.066 0.478 18 0.974 1.002 0.426 0.418416e-47 -47.378392 -109.092778 0.263139e+17 16.420186 37.808875 0.340666e-61 -61.467671 -141.534542 1 0.230670e+01 0.362992 0.835820 2 0.229126e+01 0.360074 0.829100 3 0.100710e+01 0.003075 0.007080 4 0.978553e+00 -0.009416 -0.021680 5 0.738838e+00 -0.131451 -0.302677 6 0.701427e+00 -0.154017 -0.354638 7 0.491611e+00 -0.308379 -0.710068 8 0.473191e+00 -0.324963 -0.748256 9 0.452257e+00 -0.344614 -0.793504 10 0.435619e+00 -0.360893 -0.830987 11 0.412068e+00 -0.385031 -0.886568 12 0.381373e+00 -0.418650 -0.963976 13 0.363321e+00 -0.439709 -1.012469 14 0.344004e+00 -0.463436 -1.067101 15 0.326483e+00 -0.486139 -1.119377 16 0.268544e+00 -0.570985 -1.314741 17 0.259863e+00 -0.585256 -1.347602 18 0.239468e+00 -0.620752 -1.429335 0.214243e+03 2.330907 5.367112 1 0.286027e+01 0.456407 1.050917 2 0.284518e+01 0.454109 1.045625 3 0.162439e+01 0.210691 0.485134 4 0.159889e+01 0.203819 0.469312 5 0.139212e+01 0.143677 0.330829 6 0.136139e+01 0.133984 0.308509 7 0.120120e+01 0.079615 0.183321 8 0.118841e+01 0.074967 0.172617 9 0.117419e+01 0.069740 0.160581 10 0.116315e+01 0.065635 0.151129 11 0.114792e+01 0.059911 0.137951 12 0.112884e+01 0.052634 0.121195 13 0.111806e+01 0.048466 0.111598 14 0.110691e+01 0.044112 0.101572 15 0.109715e+01 0.040267 0.092718 16 0.106755e+01 0.028389 0.065369 17 0.106350e+01 0.026736 0.061562 18 0.105439e+01 0.023000 0.052960 0.100000e+01 0.000000 0.000000 0.933852e+08 7.970278 18.352244 0.131523e+07 6.119001 14.089520 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9489 0.0000 0.8452 4.0383 35.9822 -53.1858 -75.0333 -0.0000 -2.3988 -0.0001 66.7278 -22.4401 -44.2877 -0.0000 -2.3988 -0.0001 -83.4011 0.0001 0.4829 4.7862 0.0003 16.3771 0.0842 -0.0000 3.0364 0.0002 -914.5043 -510.7031 -74.1591 -0.0003 -53.5252 -0.0003 -0.0002 -2.8172 -0.0000 -335.5924 -500.7292 -115.3514 -0.0009 -9.1873 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -569.4687573 7.822E-9 2.026E-5 0.1387023 0.1491602 32.5963972,0.3514466,-32.9478438,28.9742307,1.0599444,0.5544755 C01 [X(C12H6N2)] 1.3407589 0.7895278 0.3214322 0.3651407 -0.0748999 -0.0304663 -0.5372708 -0.0269561 0.066814 0.0409209 0.0071984 0.08992 0.2182561 -0.1327504 0.0312526 1.8206292 0.6258021 -0.1903955 -0.0717029 -0.0791533 0.1362406 -1.3451639 -0.4544262 0.0207428 -0.7733852 0.2564237 0.0329116 -0.0072545 -0.0862315 0.147742 -0.6228175 -0.2047608 -0.0367002 -0.1606774 0.1769243 -0.0039022 -0.0303433 -0.0186296 0.214877 -0.4117123 -0.651033 0.0382189 0.0089494 0.1576493 0.0227728 0.0069207 0.0605185 -0.0209086 0.7462904 0.7853667 -0.0408095 0.0110248 0.0730898 0.0056646 -0.0347539 -0.0279322 0.0406244 0.5709628 0.1087042 -0.013624 0.8829406 0.2482778 -0.0364592 -0.044892 -0.0176841 0.0407552 -0.2502349 -0.0807986 0.0381479 -0.7408211 -0.0042011 0.0194821 0.0600521 -0.0237887 -0.0205365 -0.1673427 -0.4141622 -0.0200728 -0.4582563 -0.2786375 -0.0287648 -0.0295747 -0.0158809 0.21498 -0.6440237 -1.1634404 0.0432317 -0.8450972 -0.4442989 0.0027108 -0.0764966 0.0350158 0.1473748 1.2475931 1.2472962 -0.1548889 -0.7062712 -0.4019996 0.1206781 -0.0955067 -0.0161768 0.1346745 -0.1946011 -0.2256837 0.0439322 0.236899 0.5323571 -0.0610106 0.0236712 0.0286536 0.0903639 0.5126537 0.0638158 0.0185369 -0.0105367 0.184935 0.0006874 0.0110954 -0.0100392 0.1925319 0.0591679 -0.0196195 0.004056 0.0280422 0.2147988 -0.0008825 0.04485 -0.0244723 0.1442508 0.157849 0.0366364 -0.0008791 0.0528973 0.1616701 -0.0006825 -0.0084145 0.004239 0.1416556 0.1988184 0.0301237 -0.0010023 0.0138338 0.1206444 -0.0002533 -0.0002637 -0.0091704 0.141711 0.1815581 -0.040266 0.0015919 -0.0877574 0.0927469 0.0039727 0.0011153 0.0512645 0.1439131 0.2850723 0.1161332 0.0092297 0.1903972 0.4126804 0.0151832 -0.0042193 0.0136334 0.1923666 0.7137948 0.3106678 0.0353718 0.5768225 -0.218237 0.0000027 0.065761 0.135572 -0.0864981 0.3787389 0.7630967 0.0141306 0.4976373 0.1163306 0.0314707 0.1490353 -0.0069364 -0.0860383 300.9915888|98.8617848|190.9173053|-1.7813455|-1.4251999|43.2479186 -0.000012835 0.000058345 0.000012810 -0.000015123 -0.000031466 -0.000015185 -0.000010466 0.000032437 -0.000001350 0.000044440 -0.000040199 0.000003884 0.000020553 0.000004425 -0.000003744 -0.000030405 0.000016810 0.000000881 -0.000000139 -0.000033975 0.000001356 0.000012238 0.000015022 -0.000003732 -0.000012708 0.000058451 0.000001438 0.000026251 -0.000023745 0.000001502 -0.000037370 0.000000596 -0.000014768 0.000045302 -0.000038931 0.000009102 -0.000001047 -0.000006253 -0.000000347 -0.000003013 -0.000000081 0.000000587 0.000005575 -0.000001703 0.000000003 0.000001236 0.000005797 -0.000000082 -0.000001700 -0.000002621 0.000000606 -0.000006000 0.000002042 0.000000369 -0.000022138 0.000009233 0.000003078 -0.000002651 -0.000024183 0.000003593 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6942,1.7103,.0132;.8803,.6492,-.1467;-.4427,.3408,-.0484;-2.4905,-.7647,-.0403;-3.1989,-1.9958,-.0092;-4.5874,-1.9708,.0405;-5.3073,-.7461,.0354;-4.6537,.4789,-.0196;-3.2334,.499,-.0457;-1.2714,1.7506,-.0544;-.3582,2.7559,-.1556;.9643,2.952,.008;2.7695,1.6559,.1873;-2.6408,-2.9265,-.0295;-5.1364,-2.9072,.0734;-6.3926,-.7703,.0644;-5.1953,1.4191,-.0478;1.4391,3.9192,.1778;-1.1631,-.7383,-.1088;-2.5644,1.6455,-.1189; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 54 C1[X(C12H6N2)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.6942,1.7103,.0132;.8803,.6492,-.1467;-.4427,.3408,-.0484;-2.4905,-.7647,-.0403;-3.1989,-1.9958,-.0092;-4.5874,-1.9708,.0405;-5.3073,-.7461,.0354;-4.6537,.4789,-.0196;-3.2334,.499,-.0457;-1.2714,1.7506,-.0544;-.3582,2.7559,-.1556;.9643,2.952,.008;2.7695,1.6559,.1873;-2.6408,-2.9265,-.0295;-5.1364,-2.9072,.0734;-6.3926,-.7703,.0644;-5.1953,1.4191,-.0478;1.4391,3.9192,.1778;-1.1631,-.7383,-.1088;-2.5644,1.6455,-.1189; chk=phenazine-H2+.a3.q2.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2+.a3.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a3.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 45 45 746.6910543389 20 20 20 1.00e+00 60 F 0.000000 1.346888 0.000000 2.538845 1.361996 0.000000 4.862124 3.656829 2.327153 0.000000 6.138270 4.863592 3.613578 1.420703 0.000000 7.280796 6.065874 4.746577 2.420387 1.389596 0.000000 7.419995 6.345607 4.985298 2.817948 2.451362 1.420652 0.000000 6.466321 5.538055 4.213354 2.495306 2.870655 2.451364 1.389597 0.000000 5.074623 4.117638 2.795154 1.465924 2.495308 2.817951 2.420386 1.420701 0.000000 2.966695 2.418996 1.635314 2.795154 4.213356 4.985300 4.746577 3.613577 2.327153 0.000000 2.309610 2.443878 2.418996 4.117640 5.538059 6.345612 6.065878 4.863596 3.656833 1.361998 0.000000 1.440411 2.309609 2.966689 5.074620 6.466318 7.419993 7.280796 6.138270 4.862124 2.538846 1.346888 0.000000 1.090678 2.166639 3.478998 5.794722 6.999689 8.203585 8.427846 7.518796 6.117799 4.049298 3.333240 2.229627 0.000000 6.347739 5.019642 3.937899 2.166995 1.085387 2.169661 3.445091 3.955815 3.476393 4.873433 6.125027 6.895985 7.093415 0.000000 8.245138 6.992617 5.709222 3.406472 2.142752 1.085934 2.168120 3.421568 3.903558 6.053827 7.413137 8.458886 9.128994 2.497836 0.000000 8.458888 7.413133 6.053825 3.903556 3.421566 2.168119 1.085934 2.142752 3.406471 5.709222 6.992621 8.245138 9.478732 4.328307 2.478785 0.000000 6.895989 6.125024 4.873431 3.476391 3.955815 3.445092 2.169662 1.085387 2.166993 3.937898 5.019647 6.347741 7.971871 5.040803 4.328309 2.497836 0.000000 2.229627 3.333239 4.049292 6.117797 7.518795 8.427847 8.203586 6.999691 5.794723 3.479000 2.166639 1.090678 2.625402 7.971868 9.478732 9.128996 7.093419 0.000000 3.764956 2.470217 1.298882 1.329372 2.394925 3.642391 4.146729 3.697773 2.412627 2.491791 3.586047 4.261206 4.613625 2.641578 4.530379 5.232456 4.573470 5.342773 0.000000 4.261211 3.586047 2.491792 2.412627 3.697775 4.146731 3.642392 2.394925 1.329373 1.298882 2.470221 3.764959 5.342778 4.573473 5.232459 4.530379 2.641577 4.613629 2.765176 0.000000 C12H6N2(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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;19;20;13;14;15;16;17;18/rA:20nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.7263,.7202,.0774;-2.4881,1.2219,-.0932;-1.1906,.8177,-.0026;1.135,.733,-.0108;2.3697,1.4353,.009;3.5544,.7103,.0529;3.5544,-.7103,.0529;2.3697,-1.4353,.009;1.135,-.733,-.0108;-1.1906,-.8177,-.0027;-2.4881,-1.2219,-.0932;-3.7263,-.7202,.0775;-4.6245,1.3127,.2558;2.3601,2.5204,-.0152;4.5024,1.2394,.0771;4.5024,-1.2394,.0771;2.3601,-2.5204,-.0152;-4.6245,-1.3127,.2558;-.0232,1.3826,-.0734;-.0232,-1.3826,-.0734; 2.3793731 0.4676958 0.3912987 17 -569.626819422 PT13139.800S 2020-01-30T22:47:19.000 -14.70343 -14.70341 -10.62382 -10.62370 -10.62112 -10.62111 -10.57584 -10.57545 -10.57420 -10.57389 -10.51327 -10.51326 -10.50867 -10.50822 -1.35127 -1.28758 -1.24981 -1.18200 -1.12902 -1.12204 -1.08189 -1.04658 -1.01516 -0.94253 -0.94128 -0.93262 -0.88723 -0.86665 -0.84518 -0.82483 -0.80374 -0.79176 -0.78148 -0.77440 -0.75478 -0.73291 -0.72512 -0.69197 -0.68521 -0.66555 -0.66452 -0.63236 -0.60459 -0.59479 -0.56451 -0.52584 -0.47481 -0.45207 -0.39578 -0.34020 -0.31259 -0.30086 -0.24876 -0.22901 -0.22103 -0.21622 -0.20509 -0.19932 -0.19504 -0.19413 -0.17619 -0.17247 -0.17000 -0.16970 -0.16716 -0.15981 -0.15339 -0.14971 -0.14447 -0.14049 -0.13966 -0.13140 -0.12341 -0.12026 -0.10918 -0.10862 -0.10149 -0.09628 -0.09620 -0.08892 -0.08714 -0.08555 -0.08520 -0.07876 -0.07813 -0.07622 -0.07397 -0.06744 -0.06024 -0.05698 -0.05103 -0.04731 -0.04572 -0.04226 -0.03963 -0.03404 -0.02270 -0.01939 -0.01767 -0.01149 -0.00955 -0.00762 -0.00602 -0.00217 0.00447 0.00599 0.01573 0.01825 0.02052 0.02166 0.02310 0.03060 0.03641 0.03834 0.04319 0.04445 0.04639 0.06135 0.06677 0.07094 0.07296 0.07721 0.08174 0.08280 0.08752 0.08932 0.09008 0.10278 0.10463 0.10997 0.11517 0.11935 0.13288 0.13322 0.13622 0.14279 0.15736 0.16096 0.16861 0.17010 0.17494 0.17559 0.18004 0.18838 0.19389 0.19978 0.20529 0.21640 0.22602 0.22723 0.23038 0.23425 0.23587 0.24393 0.24518 0.25439 0.26251 0.26631 0.27214 0.27457 0.28074 0.29083 0.29268 0.29940 0.30790 0.31131 0.31285 0.31790 0.32990 0.33125 0.33656 0.34532 0.34923 0.35433 0.36345 0.37207 0.37331 0.37902 0.38663 0.39217 0.39479 0.39933 0.40422 0.40617 0.41043 0.42021 0.42589 0.43177 0.43449 0.43783 0.44333 0.44838 0.45355 0.45678 0.45718 0.46106 0.46435 0.48273 0.48466 0.49404 0.49653 0.49935 0.50831 0.51508 0.51810 0.53628 0.53659 0.54208 0.55173 0.55420 0.55850 0.56422 0.58218 0.58651 0.60050 0.61405 0.62399 0.63688 0.64151 0.65107 0.66727 0.67192 0.68311 0.68970 0.69981 0.70735 0.71139 0.71613 0.71999 0.72572 0.73481 0.74472 0.76393 0.79749 0.80034 0.81359 0.82825 0.83624 0.83835 0.85291 0.86655 0.87854 0.88107 0.90212 0.90991 0.91087 0.92087 0.92364 0.95148 0.96095 0.96735 0.96966 0.98462 1.00112 1.01239 1.01292 1.02223 1.02457 1.03779 1.04286 1.04666 1.05322 1.05773 1.07477 1.08126 1.09662 1.10018 1.10972 1.11146 1.11799 1.14003 1.14172 1.14716 1.15791 1.16144 1.17428 1.17872 1.19347 1.20551 1.21351 1.22017 1.22322 1.22437 1.23744 1.24331 1.25549 1.26306 1.26315 1.27215 1.27797 1.28839 1.29372 1.30838 1.34709 1.34947 1.37456 1.38451 1.38476 1.40383 1.40644 1.42648 1.43667 1.44700 1.47021 1.47645 1.47997 1.49333 1.50976 1.53790 1.55287 1.55630 1.57341 1.58721 1.59456 1.62558 1.64105 1.64914 1.64931 1.67164 1.68095 1.68774 1.69031 1.69806 1.70450 1.71320 1.72247 1.75160 1.76232 1.77718 1.78223 1.79008 1.83433 1.83758 1.86286 1.86749 1.86978 1.90734 1.95715 1.96588 1.98924 1.99949 2.01807 2.02650 2.05360 2.06170 2.06546 2.08476 2.08841 2.10311 2.11312 2.14080 2.16811 2.17198 2.23454 2.24636 2.25684 2.26284 2.27581 2.29304 2.29929 2.30224 2.31004 2.33409 2.34372 2.36138 2.37018 2.40260 2.41679 2.42387 2.43121 2.44296 2.45143 2.45399 2.45875 2.46398 2.47124 2.47917 2.49481 2.50665 2.52539 2.53226 2.53536 2.54571 2.54588 2.56113 2.58664 2.60185 2.61436 2.61447 2.62614 2.63234 2.65013 2.65515 2.68139 2.68977 2.69275 2.69773 2.72020 2.72140 2.73219 2.74288 2.74754 2.76316 2.76987 2.78299 2.78560 2.79662 2.81485 2.82068 2.82533 2.83573 2.84227 2.84697 2.87645 2.87791 2.90998 2.92899 2.93488 2.93919 2.96095 2.96217 2.97726 2.98366 3.00819 3.00826 3.01427 3.02431 3.03265 3.04579 3.06168 3.07495 3.09218 3.09740 3.11137 3.13951 3.14280 3.15114 3.20125 3.23105 3.23327 3.25970 3.27325 3.28106 3.30786 3.31419 3.34096 3.34504 3.35905 3.38068 3.38213 3.39286 3.39622 3.41408 3.44185 3.46183 3.47223 3.48049 3.48719 3.50308 3.50873 3.51399 3.53315 3.54442 3.57231 3.60530 3.61975 3.64455 3.64692 3.66378 3.67067 3.67680 3.68486 3.72175 3.76612 3.76850 3.82349 3.83688 3.83798 3.84617 3.85253 3.86688 3.88054 3.90045 3.95455 3.98797 3.99414 4.00926 4.01903 4.06350 4.08020 4.09087 4.11430 4.11945 4.13204 4.13259 4.14882 4.16368 4.19477 4.21811 4.22747 4.24797 4.25586 4.26840 4.28741 4.31085 4.31821 4.34611 4.37059 4.37921 4.43256 4.44062 4.44677 4.46063 4.48500 4.51904 4.55591 4.56137 4.58645 4.62525 4.64931 4.65729 4.68187 4.69074 4.76638 4.77416 4.80388 4.82596 4.89271 4.95373 4.98587 5.04958 5.13221 5.15383 5.32975 5.35653 5.39888 5.45305 5.51306 5.53451 5.55177 5.62965 5.66947 5.90493 5.97336 6.02452 6.25751 6.32743 6.62345 6.64546 6.69107 6.69615 6.70534 6.75154 6.77397 6.84332 6.85262 6.85974 6.88449 6.88770 6.90815 6.91749 6.92650 6.93140 6.94024 7.02368 7.04638 7.08134 7.08467 7.11748 7.12917 7.15586 7.16623 7.17018 7.18351 7.18739 7.21174 7.21819 7.22523 7.24428 7.26621 7.28497 7.30425 7.32197 7.32845 7.39406 7.40016 7.50861 7.51043 7.52109 7.55823 7.60242 7.62928 7.65397 7.69683 7.70962 7.75685 7.80212 7.86790 7.91584 7.94870 7.98407 8.00224 8.01362 8.06206 8.09681 8.10365 8.12153 8.12454 8.13565 8.15282 8.17106 8.17792 8.23492 8.27496 8.34277 8.41620 8.42144 8.43728 8.63470 8.97928 9.13584 9.16364 9.35076 9.36807 9.39052 9.52226 9.98279 10.05088 10.06850 10.16678 10.36308 10.44671 10.80324 10.87363 10.94363 11.26846 24.21287 24.52623 24.61788 24.90822 25.14552 25.16100 25.23359 25.30899 25.49277 25.55994 25.66813 25.67929 35.98357 36.14963 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C C C H H H H H H N N -0.186647 0.934064 0.166474 -0.050411 0.743396 -0.028183 -0.028201 0.743396 -0.050425 0.166479 0.934046 -0.186612 0.118505 0.099452 0.109903 0.109903 0.099453 0.118511 -0.906552 -0.906550 2.00000 -4.0530 0.0000 0.8064 4.1325 36.1458 -53.2705 -75.5382 -0.0000 -2.3924 -0.0000 67.0334 -22.3829 -44.6505 -0.0000 -2.3924 -0.0000 -84.0574 0.0001 0.4821 4.0212 0.0003 16.4163 -0.4124 -0.0000 2.8168 0.0002 -918.4493 -517.2448 -78.4299 -0.0003 -53.9400 -0.0002 -0.0002 -3.1783 -0.0000 -337.7997 -504.8226 -116.9637 -0.0009 -9.0792 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 ZGHIDA 2020-01-30T00:00:00.000 0 phenazine-H2+.a3.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-569.6268194 RMSD=2.580e-09 Dipole=1.3760025,0.8101844,0.3058845 Quadrupole=32.7761339,0.4413671,-33.217501,29.0548627,1.053325,0.549266 PG=C01 [X(C12H6N2)] 0 1.6942273956 1.710308263 0.01321522 0 0.8803017683 0.6491523433 -0.146725747 0 -0.4426845801 0.3408050289 -0.0484360182 0 -2.4904604295 -0.7647214125 -0.0403371521 0 -3.1988961253 -1.9957954857 -0.0091722596 0 -4.5873773304 -1.9708181055 0.0405444397 0 -5.3073300557 -0.7461169204 0.0353740363 0 -4.6536763397 0.4789100937 -0.0196182679 0 -3.2333563993 0.4990076822 -0.0456700247 0 -1.271423453 1.7505594519 -0.0544015246 0 -0.3581940925 2.7559477319 -0.1556184159 0 0.9642604461 2.9520430054 0.0079929871 0 2.7695446691 1.6558835479 0.1873091849 0 -2.6407766087 -2.926469486 -0.0294810948 0 -5.1364175481 -2.907154971 0.0734078727 0 -6.3926073945 -0.7702696624 0.0643863971 0 -5.195337448 1.4190544781 -0.0478260206 0 1.4390542497 3.9191640671 0.1777745887 0 -1.1631162254 -0.7382823203 -0.1088053601 0 -2.5644424986 1.6454920702 -0.1188788408