Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2+.a7.q0.m3 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 45 47 240 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C12H6N2)] C1[X(C12H6N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;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;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine-H2+.a7.q0.m3.gjf-173021/Gau-4108.inp" -scrdir="/temporal/zghida/phenazine-H2+.a7.q0.m3.gjf-173021/" chk=phenazine-H2+.a7.q0.m3.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenazine-H2+.a7.q0.m3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 7 14 8 15 9 16 20 11 20 12 17 18 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 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 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 19 5 5 19 19 5 9 4 4 5 5 14 14 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 9 9 9 9 19 19 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 6 8 20 8 20 3 3 7 14 8 15 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 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 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 240 A 240 A 434 240 738.2218646685 20 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01680 0.01683 0.01692 0.01692 0.01695 0.01698 0.01704 0.01926 0.01930 0.01987 0.01989 0.02114 0.02115 0.02176 0.02181 0.02318 0.02321 0.15582 0.16000 0.16000 0.16000 0.16001 0.16108 0.19651 0.22086 0.22376 0.23402 0.23940 0.24889 0.25000 0.25144 0.26256 0.33630 0.33669 0.33682 0.33682 0.33705 0.34038 0.35569 0.36423 0.38917 0.38936 0.40203 0.41034 0.41141 0.41503 0.43058 0.44788 0.45768 0.49997 0.50063 0.50791 0.51382 0.52981 -2.99351715e-06 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 2.55504 2.71625 2.05256 2.67096 2.75392 2.53308 2.67097 2.75393 2.53307 2.55503 2.71626 2.05256 2.58776 2.05297 2.70301 2.04936 2.53233 2.70300 2.53234 2.58777 2.04936 2.05297 2.05548 2.13272 2.09499 2.19286 2.01638 2.13778 2.12903 2.01638 2.13778 2.12903 2.19286 2.05548 2.13273 2.09498 2.10977 2.07475 2.09866 2.10679 2.12754 2.04886 2.08509 2.10941 2.08868 2.08510 2.10940 2.08868 2.10679 2.04886 2.12754 2.10977 2.07475 2.09866 2.03450 2.05500 0.00006 -3.14152 -0.00002 -3.14152 3.14157 0.00006 -0.00002 3.14148 -0.00007 3.14158 -3.14157 0.00009 3.14143 -0.00026 0.00002 -3.14150 0.00019 3.14146 -3.14148 -0.00020 -3.14135 0.00032 -0.00015 3.14157 0.00009 -3.14155 3.14156 -0.00008 0.00011 3.14159 -3.14144 0.00003 -0.00025 -3.14153 3.14146 0.00017 0.00001 3.14129 0.00011 -3.14157 -3.14154 -0.00004 0.00004 -3.14149 -0.00006 3.14144 -3.14156 -0.00006 0.00014 -0.00011 0.00012 -0.00014 0.00040 0.00000 -0.00014 0.00040 0.00000 0.00014 -0.00011 0.00012 0.00003 0.00002 -0.00019 0.00004 0.00003 -0.00019 0.00003 0.00003 0.00004 0.00002 0.00017 -0.00006 -0.00011 -0.00012 0.00000 0.00015 -0.00015 0.00000 0.00015 -0.00015 -0.00013 0.00017 -0.00006 -0.00011 -0.00009 0.00003 0.00006 0.00009 -0.00003 -0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00004 0.00009 -0.00006 -0.00003 -0.00009 0.00003 0.00006 0.00023 0.00006 -0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00018 0.00026 -0.00001 -0.00028 0.00059 -0.00013 -0.00028 0.00059 -0.00013 -0.00018 0.00026 -0.00001 -0.00019 0.00011 -0.00008 0.00016 -0.00001 -0.00008 -0.00001 -0.00019 0.00016 0.00011 -0.00010 0.00001 0.00010 0.00035 -0.00030 0.00047 -0.00016 -0.00030 0.00047 -0.00016 0.00035 -0.00010 0.00001 0.00010 -0.00002 0.00024 -0.00022 0.00004 0.00010 -0.00014 0.00004 -0.00013 0.00009 0.00004 -0.00013 0.00009 0.00004 -0.00014 0.00010 -0.00002 0.00024 -0.00022 0.00035 0.00024 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00006 0.00001 -0.00004 -0.00001 -0.00006 0.00004 0.00006 -0.00007 -0.00006 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00004 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00005 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00000 -0.00002 0.00039 -0.00047 0.00034 -0.00017 0.00070 0.00000 -0.00017 0.00070 0.00001 0.00040 -0.00048 0.00034 0.00020 -0.00005 -0.00042 -0.00003 -0.00002 -0.00042 -0.00003 0.00020 -0.00004 -0.00005 0.00075 -0.00019 -0.00057 -0.00061 0.00017 0.00034 -0.00052 0.00017 0.00034 -0.00051 -0.00061 0.00075 -0.00019 -0.00056 -0.00050 -0.00001 0.00051 0.00038 -0.00015 -0.00023 -0.00019 0.00012 0.00007 -0.00019 0.00012 0.00007 0.00038 -0.00023 -0.00015 -0.00050 -0.00001 0.00051 0.00071 0.00008 -0.00008 -0.00011 0.00004 -0.00008 0.00006 -0.00005 -0.00002 0.00017 0.00016 0.00003 -0.00002 -0.00016 0.00031 0.00051 -0.00002 -0.00015 -0.00037 0.00027 -0.00024 0.00040 -0.00049 -0.00063 0.00030 0.00006 -0.00020 -0.00011 0.00004 0.00013 -0.00019 0.00003 -0.00027 -0.00006 0.00047 -0.00016 0.00027 -0.00037 -0.00002 0.00063 -0.00021 -0.00006 -0.00008 0.00007 -0.00010 -0.00023 0.00011 0.00022 -0.00005 0.00006 0.00022 -0.00021 0.00033 -0.00045 0.00129 -0.00013 -0.00045 0.00128 -0.00013 0.00022 -0.00021 0.00033 0.00002 0.00006 -0.00050 0.00012 -0.00003 -0.00049 -0.00003 0.00001 0.00012 0.00006 0.00065 -0.00018 -0.00047 -0.00027 -0.00013 0.00081 -0.00068 -0.00013 0.00081 -0.00068 -0.00027 0.00065 -0.00019 -0.00046 -0.00052 0.00024 0.00029 0.00042 -0.00005 -0.00037 -0.00015 -0.00001 0.00015 -0.00015 -0.00001 0.00016 0.00042 -0.00037 -0.00005 -0.00052 0.00024 0.00029 0.00106 0.00032 -0.00007 -0.00008 0.00003 -0.00007 0.00004 -0.00006 -0.00001 0.00016 0.00012 0.00000 -0.00004 -0.00017 0.00030 0.00048 0.00003 -0.00008 -0.00036 0.00024 -0.00025 0.00035 -0.00045 -0.00056 0.00023 -0.00000 -0.00016 -0.00010 0.00007 0.00013 -0.00017 0.00003 -0.00023 -0.00003 0.00043 -0.00015 0.00024 -0.00034 -0.00001 0.00059 -0.00016 -0.00003 -0.00004 0.00009 -0.00008 -0.00020 0.00009 0.00019 -0.00006 0.00005 2.55526 2.71604 2.05289 2.67051 2.75521 2.53295 2.67051 2.75522 2.53294 2.55525 2.71605 2.05289 2.58778 2.05303 2.70251 2.04949 2.53230 2.70251 2.53230 2.58778 2.04949 2.05303 2.05613 2.13254 2.09452 2.19259 2.01625 2.13859 2.12835 2.01625 2.13859 2.12835 2.19260 2.05613 2.13254 2.09452 2.10924 2.07499 2.09895 2.10721 2.12749 2.04849 2.08495 2.10940 2.08884 2.08495 2.10940 2.08884 2.10721 2.04849 2.12749 2.10924 2.07499 2.09895 2.03556 2.05532 -0.00001 3.14158 0.00001 3.14159 -3.14158 0.00000 -0.00002 -3.14154 0.00005 3.14159 3.14157 -0.00008 -3.14145 0.00022 0.00004 -3.14158 -0.00017 -3.14148 3.14146 0.00014 3.14138 -0.00025 0.00008 3.14156 -0.00007 3.14154 -3.14156 0.00006 -0.00006 -3.14157 3.14151 0.00000 0.00018 3.14150 -3.14149 -0.00017 0.00000 -3.14131 -0.00005 3.14158 -3.14159 0.00005 -0.00003 3.14150 0.00002 -3.14156 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000403 0.000091 0.001559 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.496778e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 7 14 8 15 9 16 20 11 20 12 17 18 1.3521 1.4374 1.0862 1.4134 1.4573 1.3404 1.4134 1.4573 1.3404 1.3521 1.4374 1.0862 1.3694 1.0864 1.4304 1.0845 1.34 1.4304 1.3401 1.3694 1.0845 1.0864 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 117.7702 122.1958 120.034 125.6418 115.5299 122.4858 121.9843 115.5298 122.486 121.9842 125.6419 117.7702 122.1962 120.0336 120.8808 118.8746 120.2445 120.7102 121.899 117.3909 119.4671 120.86 119.6728 119.4673 120.86 119.6727 120.7101 117.3912 121.8988 120.8808 118.8747 120.2445 116.5684 117.7431 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 13 2 2 13 13 1 1 2 2 19 19 2 10 9 19 5 5 19 19 5 9 4 4 5 5 14 14 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 9 9 9 9 19 19 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 6 8 20 8 20 3 3 7 14 8 15 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 0.0035 180.0039 -0.0011 180.004 -180.0015 0.0036 -0.0009 -180.0064 -0.004 179.9995 180.0015 0.005 -180.0093 -0.0151 0.0009 -179.9949 0.0106 -180.0074 180.0064 -0.0116 180.0138 0.0183 -0.0087 179.9985 0.0049 180.0026 -180.002 -0.0043 0.0064 -180.0003 180.0087 0.002 -0.0143 180.0035 -180.0079 0.0099 0.0006 -180.0175 0.0063 180.0011 -179.9971 -0.0023 0.0025 180.006 -0.0037 -180.0089 180.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.0 -0.0404 -0.0141 0.0544 -5.415 -1.892 7.307 -1.932 -0.675 2.607 -1.806 -0.631 2.437 10 C 13 -1.0E-4 -0.0 1.0 0.9998 -0.0193 1.0E-4 0.0193 0.9998 0.0 -0.0695 0.0299 0.0396 -9.329 4.018 5.311 -3.329 1.434 1.895 -3.112 1.34 1.772 11 C 13 0.9935 -0.1135 -0.0 -0.0 -0.0 1.0 0.1135 0.9935 0.0 -0.0537 0.0049 0.0489 -7.211 0.655 6.556 -2.573 0.234 2.339 -2.405 0.219 2.187 12 C 13 0.0 -1.0E-4 1.0 -0.2653 0.9642 1.0E-4 0.9642 0.2653 0.0 -0.0132 -0.0109 0.0241 -7.04 -5.817 12.856 -2.512 -2.076 4.587 -2.348 -1.94 4.288 13 H 1 -0.0 -3.0E-4 1.0 0.2653 0.9642 3.0E-4 0.9642 -0.2653 -0.0 -0.0132 -0.0109 0.0241 -7.04 -5.817 12.856 -2.512 -2.076 4.587 -2.348 -1.94 4.288 14 H 1 -3.0E-4 -5.0E-4 1.0 0.6113 0.7914 6.0E-4 0.7914 -0.6113 -0.0 -0.006 -0.0058 0.0118 -3.195 -3.09 6.284 -1.14 -1.102 2.242 -1.066 -1.031 2.096 15 H 1 1.0E-4 0.0 1.0 0.3232 0.9463 -1.0E-4 0.9463 -0.3232 -1.0E-4 -0.0036 3.0E-4 0.0033 -1.947 0.168 1.779 -0.695 0.06 0.635 -0.65 0.056 0.593 16 H 1 -1.0E-4 -0.0 1.0 -0.3232 0.9463 -0.0 0.9463 0.3232 1.0E-4 -0.0036 3.0E-4 0.0033 -1.947 0.168 1.779 -0.695 0.06 0.635 -0.65 0.056 0.593 17 H 1 6.0E-4 -7.0E-4 1.0 -0.6113 0.7914 9.0E-4 0.7914 0.6113 -0.0 -0.006 -0.0058 0.0118 -3.194 -3.09 6.284 -1.14 -1.102 2.242 -1.066 -1.031 2.096 18 H 1 -0.0 1.0 2.0E-4 1.0 0.0 -0.0 0.0 -2.0E-4 1.0 -0.0496 0.0056 0.0439 -1.911 0.217 1.694 -0.682 0.078 0.604 -0.637 0.073 0.565 19 N 14 -0.0000 1.7231 0.0003 1.7231 -56.6719 -81.4552 -80.6185 -0.0000 -0.0005 0.0001 16.2433 -8.5400 -7.7033 -0.0000 -0.0005 0.0001 -0.0003 20.5753 -0.0015 0.0001 7.6511 0.0032 -0.0000 0.3901 0.0020 -0.0004 -2419.8488 -678.6673 -80.7769 -0.0002 -0.0123 -0.0001 0.0013 -0.0004 0.0002 -547.5090 -543.4986 -130.1468 -0.0005 -0.0018 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -570.2353732 2.031753 0. 2.000474 5.025E-9 2.082E-4 7.3441184,-1.6169127,-5.7272056,8.0499596,0.0226839,0.0164909 C01 [X(C12H6N2)] -0.3435559 0.584402 -0.0028081 -0.000344736 0.000186411 0.000000203 -0.000093454 -0.000195703 -0.000004730 0.000594285 -0.000406905 -0.000012534 0.000062843 -0.000715459 -0.000016032 0.000218382 -0.000013154 -0.000010656 0.000001904 0.000393684 0.000008956 -0.000157114 -0.000131463 -0.000004076 0.000301776 -0.000143805 -0.000019058 -0.000376109 0.000452011 0.000033995 -0.000216597 0.000549133 0.000006890 -0.000018551 -0.000332275 -0.000007508 0.000189615 0.000074876 -0.000004061 0.000114699 0.000024277 0.000001463 -0.000076528 -0.000088687 -0.000001510 -0.000018471 -0.000014103 0.000003943 -0.000005972 0.000042148 0.000000270 -0.000034188 0.000025527 0.000000186 0.000021187 0.000009271 0.000004766 -0.000179288 0.000308479 0.000022242 0.000016318 -0.000024262 -0.000002748 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:1.6336,1.6809,-.0019;.9374,.5218,-.001;-.4713,.4072,-.0058;-2.4373,-.7486,-.0094;-3.2226,-1.9237,-.0087;-4.5739,-1.9683,-.0133;-5.2852,-.7193,-.0194;-4.6117,.473,-.0205;-3.1817,.5043,-.0158;-1.2039,1.6669,-.0121;-.4812,2.9013,-.013;.8882,2.9098,-.0081;2.7195,1.7038,.002;-5.122,-2.9061,-.0124;-6.3715,-.7342,-.0232;-5.1315,1.4248,-.0251;-1.06,3.8184,-.0177;1.4295,3.8518,-.0089;-1.0972,-.7782,-.0047;-2.5439,1.6828,-.017; Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2+.a7.q0.m3 EM64L-G16RevB.01 54 C1[X(C12H6N2)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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:1.6336,1.6809,-.0019;.9374,.5218,-.001;-.4713,.4072,-.0058;-2.4373,-.7486,-.0094;-3.2226,-1.9237,-.0087;-4.5739,-1.9683,-.0133;-5.2852,-.7193,-.0194;-4.6117,.473,-.0205;-3.1817,.5043,-.0158;-1.2039,1.6669,-.0121;-.4812,2.9013,-.013;.8882,2.9098,-.0081;2.7195,1.7038,.002;-5.122,-2.9061,-.0124;-6.3715,-.7342,-.0232;-5.1315,1.4248,-.0251;-1.06,3.8184,-.0177;1.4295,3.8518,-.0089;-1.0972,-.7782,-.0047;-2.5439,1.6828,-.017; phenazine-H2+.a7.q0.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 19 5 9 19 6 7 14 8 15 9 16 20 11 20 12 17 18 1.3521 1.4374 1.0862 1.4134 1.4573 1.3404 1.4134 1.4573 1.3404 1.3521 1.4374 1.0862 1.3694 1.0864 1.4304 1.0845 1.34 1.4304 1.3401 1.3694 1.0845 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 12 13 13 3 10 19 19 9 19 19 6 7 14 14 8 15 15 9 16 16 8 20 20 11 20 20 12 17 17 11 18 18 4 10 117.7702 122.1958 120.034 125.6418 115.5299 122.4858 121.9843 115.5298 122.486 121.9842 125.6419 117.7702 122.1962 120.0336 120.8808 118.8746 120.2445 120.7102 121.899 117.3909 119.4671 120.86 119.6728 119.4673 120.86 119.6727 120.7101 117.3912 121.8988 120.8808 118.8747 120.2445 116.5684 117.7431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 5 5 19 19 5 9 4 4 5 5 14 14 6 6 15 15 7 7 16 16 4 8 3 3 20 20 3 11 10 10 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 19 19 5 5 9 9 9 9 19 19 6 6 7 7 7 7 8 8 8 8 9 9 9 9 20 20 11 11 11 11 20 20 12 12 12 12 3 3 11 18 11 18 10 19 11 20 11 20 4 4 6 6 8 20 8 20 3 3 7 14 8 15 8 15 9 16 9 16 4 20 4 20 10 10 12 17 12 17 9 9 1 18 1 18 0.0035 -179.9961 -0.0011 -179.996 179.9985 0.0036 -0.0009 179.9936 -0.004 179.9995 -179.9985 0.005 179.9907 -0.0151 0.0009 -179.9949 0.0106 179.9926 -179.9936 -0.0116 -179.9862 0.0183 -0.0087 179.9985 0.0049 -179.9974 179.998 -0.0043 0.0064 179.9997 -179.9913 0.002 -0.0143 -179.9965 179.9921 0.0099 0.0006 179.9825 0.0063 -179.9989 -179.9971 -0.0023 0.0025 -179.994 -0.0037 179.9911 -179.9983 -0.0035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01256 0.01511 0.01534 0.01750 0.01805 0.01934 0.02141 0.02271 0.02317 0.02506 0.02616 0.02882 0.02960 0.03051 0.03163 0.03255 0.03489 0.10539 0.10616 0.11060 0.11081 0.12102 0.12119 0.16896 0.17173 0.18233 0.18459 0.19282 0.19399 0.20422 0.21007 0.21738 0.22592 0.24204 0.28342 0.34522 0.34945 0.35258 0.35796 0.36116 0.36191 0.36208 0.36648 0.36670 0.37749 0.39022 0.44029 0.46990 0.50011 0.51026 0.52080 0.52554 0.53176 0.58771 Angle between quadratic step and forces= 17.54 degrees. 1 2 0.00048262 0.00000039 0.00000017 0.00000005 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 2.55504 2.71625 2.05256 2.67096 2.75392 2.53308 2.67097 2.75393 2.53307 2.55503 2.71626 2.05256 2.58776 2.05297 2.70301 2.04936 2.53233 2.70300 2.53234 2.58777 2.04936 2.05297 2.05548 2.13272 2.09499 2.19286 2.01638 2.13778 2.12903 2.01638 2.13778 2.12903 2.19286 2.05548 2.13273 2.09498 2.10977 2.07475 2.09866 2.10679 2.12754 2.04886 2.08509 2.10941 2.08868 2.08510 2.10940 2.08868 2.10679 2.04886 2.12754 2.10977 2.07475 2.09866 2.03450 2.05500 0.00006 -3.14152 -0.00002 -3.14152 3.14157 0.00006 -0.00002 3.14148 -0.00007 3.14158 -3.14157 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0.00038 -0.00057 0.00038 0.00019 -0.00000 -0.00072 0.00016 -0.00011 -0.00071 -0.00012 0.00019 0.00016 -0.00000 0.00100 -0.00049 -0.00052 -0.00056 -0.00010 0.00092 -0.00081 -0.00010 0.00091 -0.00081 -0.00056 0.00100 -0.00049 -0.00051 -0.00064 0.00023 0.00041 0.00041 -0.00011 -0.00030 -0.00011 -0.00008 0.00020 -0.00012 -0.00008 0.00020 0.00041 -0.00031 -0.00010 -0.00064 0.00022 0.00041 0.00130 0.00049 -0.00006 -0.00007 0.00002 -0.00007 0.00003 -0.00006 0.00002 0.00011 0.00007 0.00001 -0.00003 -0.00009 0.00016 0.00026 -0.00001 -0.00009 -0.00019 0.00013 -0.00011 0.00020 -0.00024 -0.00032 0.00015 0.00003 -0.00009 -0.00005 0.00004 0.00008 -0.00011 0.00001 -0.00015 -0.00003 0.00025 -0.00006 0.00014 -0.00017 -0.00001 0.00030 -0.00011 -0.00002 -0.00005 0.00004 -0.00004 -0.00010 0.00006 0.00016 -0.00003 0.00006 2.55542 2.71569 2.05294 2.67041 2.75558 2.53284 2.67041 2.75558 2.53284 2.55542 2.71569 2.05294 2.58796 2.05297 2.70229 2.04952 2.53222 2.70229 2.53222 2.58796 2.04952 2.05297 2.05648 2.13223 2.09447 2.19231 2.01627 2.13870 2.12821 2.01627 2.13870 2.12821 2.19231 2.05648 2.13223 2.09447 2.10913 2.07498 2.09908 2.10720 2.12743 2.04856 2.08498 2.10932 2.08888 2.08498 2.10932 2.08888 2.10720 2.04856 2.12743 2.10913 2.07498 2.09908 2.03580 2.05550 -0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000403 0.000091 0.001870 0.000482 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.963922e-06 6-31G(d,p) (6D, 7F) 240 A 240 A 240 434 240 47 45 748.1981772350 20 20 20 1.00e+00 60 F 0.000000 1.352068 0.000000 2.460284 1.413412 0.000000 4.740732 3.605935 2.280544 0.000000 6.047814 4.825625 3.605940 1.413414 0.000000 7.200714 6.047811 4.740733 2.460284 1.352066 0.000000 7.323323 6.345226 4.943952 2.848067 2.388546 1.437384 0.000000 6.361093 5.549416 4.140969 2.494107 2.770270 2.441680 1.369386 0.000000 4.957005 4.119211 2.712155 1.457319 2.428371 2.837614 2.433475 1.430369 0.000000 2.837610 2.428365 1.457313 2.712156 4.119214 4.957007 4.727660 3.610880 2.294198 0.000000 2.441678 2.770267 2.494101 4.140966 5.549415 6.361090 6.015567 4.791426 3.610874 1.430365 0.000000 1.437380 2.388544 2.848063 4.943952 6.345228 7.323323 7.161094 6.015571 4.727658 2.433472 1.369388 0.000000 1.086168 2.138412 3.444208 5.710236 6.961864 8.165704 8.363446 7.433876 6.021932 3.923676 3.417432 2.192866 0.000000 8.165707 6.961865 5.710240 3.444211 2.138413 1.086168 2.192866 3.417430 3.923680 6.021935 7.433874 8.363448 9.096179 0.000000 8.361484 7.416080 6.009574 3.934225 3.366110 2.180467 1.086385 2.134037 3.421762 5.698148 6.921863 8.122911 9.412253 2.505653 0.000000 6.770044 6.135842 4.770086 3.461608 3.854496 3.438677 2.149603 1.084477 2.156231 3.935080 4.879139 6.200215 7.856080 4.330902 2.489715 0.000000 3.438674 3.854493 3.461603 4.770087 6.135844 6.770044 6.200214 4.879141 3.935076 2.156231 1.084477 2.149604 4.330902 7.856080 6.995542 4.723003 0.000000 2.180463 3.366109 3.934221 6.009573 7.416081 8.361483 8.122910 6.921865 5.698145 3.421759 2.134039 1.086385 2.505656 9.412255 9.049099 6.995542 2.489714 0.000000 3.674807 2.414474 1.340449 1.340443 2.414474 3.674803 4.188446 3.730649 2.447447 2.447447 3.730648 4.188448 4.552722 4.552722 5.274498 4.596688 4.596688 5.274500 0.000000 4.177537 3.669857 2.433709 2.433710 3.669858 4.177536 3.644832 2.395718 1.340050 1.340055 2.395718 3.644835 5.263506 5.263505 4.526835 2.600492 2.600494 4.526837 2.854732 0.000000 C12H6N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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:3.6004,-.7684,.0001;2.4128,-1.4148,.0001;1.1403,-.7997,0;-1.1403,-.7997,-.0001;-2.4128,-1.4148,.0001;-3.6004,-.7684,.0001;-3.5805,.6688,.0001;-2.3957,1.3554,.0001;-1.1471,.6576,-.0002;1.1471,.6576,-.0001;2.3957,1.3554,.0001;3.5805,.6688,.0001;4.5481,-1.2991,.0001;-4.5481,-1.2991,.0002;-4.5245,1.2065,.0002;-2.3615,2.4393,.0001;2.3615,2.4393,0;4.5245,1.2065,.0001;0,-1.5044,-.0002;0,1.3503,-.0002; 2.3161442 0.4798331 0.3974863 1 -570.235373242 2.0318 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 and R2 ints in memory in canonical form, NReq=844965991. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.83D-14 1.59D-09 XBig12= 1.08D+03 1.76D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.83D-14 1.59D-09 XBig12= 1.64D+02 1.91D+00. 60 vectors produced by pass 2 Test12= 2.83D-14 1.59D-09 XBig12= 1.94D+00 2.75D-01. 60 vectors produced by pass 3 Test12= 2.83D-14 1.59D-09 XBig12= 2.53D-02 4.05D-02. 60 vectors produced by pass 4 Test12= 2.83D-14 1.59D-09 XBig12= 3.73D-04 4.79D-03. 60 vectors produced by pass 5 Test12= 2.83D-14 1.59D-09 XBig12= 2.29D-06 2.23D-04. 57 vectors produced by pass 6 Test12= 2.83D-14 1.59D-09 XBig12= 5.83D-09 8.20D-06. 31 vectors produced by pass 7 Test12= 2.83D-14 1.59D-09 XBig12= 2.09D-11 4.63D-07. 3 vectors produced by pass 8 Test12= 2.83D-14 1.59D-09 XBig12= 6.89D-14 2.44D-08. 1 vectors produced by pass 9 Test12= 2.83D-14 1.59D-09 XBig12= 2.09D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 452 with 63 vectors. Isotropic polarizability for W= 0.000000 145.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.650 0.000 125.795 0.000 -0.000 44.562 464.305 0.000 263.564 0.002 -0.001 71.811 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 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 -0.00221 0.34457 -0.00331 -0.00331 0.34456 -0.00221 0.04950 -0.01035 0.02785 0.02785 -0.01035 0.04950 0.01337 0.01337 0.00351 0.00145 0.00145 0.00351 0.00691 -0.01109 -1.24330 193.67928 -1.85796 -1.85781 193.67839 -1.24349 27.82307 -5.81606 15.65417 15.65434 -5.81605 27.82266 29.87173 29.87217 7.84207 3.24982 3.24970 7.84206 1.11600 -1.79214 -0.44364 69.10958 -0.66297 -0.66291 69.10927 -0.44371 9.92796 -2.07531 5.58580 5.58586 -2.07531 9.92782 10.65898 10.65913 2.79825 1.15962 1.15957 2.79824 0.39822 -0.63948 -0.41472 64.60445 -0.61975 -0.61970 64.60416 -0.41478 9.28078 -1.94003 5.22167 5.22173 -1.94003 9.28064 9.96414 9.96428 2.61583 1.08402 1.08398 2.61583 0.37226 -0.59779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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:1.6336,1.6809,-.0019;.9374,.5218,-.001;-.4713,.4072,-.0058;-2.4373,-.7486,-.0094;-3.2226,-1.9237,-.0087;-4.5739,-1.9683,-.0133;-5.2852,-.7193,-.0194;-4.6117,.473,-.0205;-3.1817,.5043,-.0158;-1.2039,1.6669,-.0121;-.4812,2.9013,-.013;.8882,2.9098,-.0081;2.7195,1.7038,.002;-5.122,-2.9061,-.0124;-6.3715,-.7342,-.0232;-5.1315,1.4248,-.0251;-1.06,3.8184,-.0177;1.4295,3.8518,-.0089;-1.0972,-.7782,-.0047;-2.5439,1.6828,-.017; chk=phenazine-H2+.a7.q0.m3.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine-H2+.a7.q0.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a7.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 47 45 748.1981772350 20 20 20 1.00e+00 60 F 0.000000 1.352068 0.000000 2.460284 1.413412 0.000000 4.740732 3.605935 2.280544 0.000000 6.047814 4.825625 3.605940 1.413414 0.000000 7.200714 6.047811 4.740733 2.460284 1.352066 0.000000 7.323323 6.345226 4.943952 2.848067 2.388546 1.437384 0.000000 6.361093 5.549416 4.140969 2.494107 2.770270 2.441680 1.369386 0.000000 4.957005 4.119211 2.712155 1.457319 2.428371 2.837614 2.433475 1.430369 0.000000 2.837610 2.428365 1.457313 2.712156 4.119214 4.957007 4.727660 3.610880 2.294198 0.000000 2.441678 2.770267 2.494101 4.140966 5.549415 6.361090 6.015567 4.791426 3.610874 1.430365 0.000000 1.437380 2.388544 2.848063 4.943952 6.345228 7.323323 7.161094 6.015571 4.727658 2.433472 1.369388 0.000000 1.086168 2.138412 3.444208 5.710236 6.961864 8.165704 8.363446 7.433876 6.021932 3.923676 3.417432 2.192866 0.000000 8.165707 6.961865 5.710240 3.444211 2.138413 1.086168 2.192866 3.417430 3.923680 6.021935 7.433874 8.363448 9.096179 0.000000 8.361484 7.416080 6.009574 3.934225 3.366110 2.180467 1.086385 2.134037 3.421762 5.698148 6.921863 8.122911 9.412253 2.505653 0.000000 6.770044 6.135842 4.770086 3.461608 3.854496 3.438677 2.149603 1.084477 2.156231 3.935080 4.879139 6.200215 7.856080 4.330902 2.489715 0.000000 3.438674 3.854493 3.461603 4.770087 6.135844 6.770044 6.200214 4.879141 3.935076 2.156231 1.084477 2.149604 4.330902 7.856080 6.995542 4.723003 0.000000 2.180463 3.366109 3.934221 6.009573 7.416081 8.361483 8.122910 6.921865 5.698145 3.421759 2.134039 1.086385 2.505656 9.412255 9.049099 6.995542 2.489714 0.000000 3.674807 2.414474 1.340449 1.340443 2.414474 3.674803 4.188446 3.730649 2.447447 2.447447 3.730648 4.188448 4.552722 4.552722 5.274498 4.596688 4.596688 5.274500 0.000000 4.177537 3.669857 2.433709 2.433710 3.669858 4.177536 3.644832 2.395718 1.340050 1.340055 2.395718 3.644835 5.263506 5.263505 4.526835 2.600492 2.600494 4.526837 2.854732 0.000000 C12H6N2(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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:3.6004,-.7684,.0001;2.4128,-1.4148,.0001;1.1403,-.7997,0;-1.1403,-.7997,-.0001;-2.4128,-1.4148,.0001;-3.6004,-.7684,.0001;-3.5805,.6688,.0001;-2.3957,1.3554,.0001;-1.1471,.6576,-.0002;1.1471,.6576,-.0001;2.3957,1.3554,.0001;3.5805,.6688,.0001;4.5481,-1.2991,.0001;-4.5481,-1.2991,.0002;-4.5245,1.2065,.0002;-2.3615,2.4393,.0001;2.3615,2.4393,0;4.5245,1.2065,.0001;0,-1.5044,-.0002;0,1.3503,-.0002; 2.3161442 0.4798331 0.3974863 16 -570.404186906 2.0291 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 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 14 14 0.00719 0.32910 0.00273 0.00273 0.32910 0.00719 0.05122 -0.00722 0.02831 0.02831 -0.00722 0.05122 0.01309 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4.14501 4.14811 4.17726 4.21054 4.23176 4.23379 4.25144 4.28606 4.29517 4.32986 4.33513 4.35344 4.38033 4.39519 4.39831 4.40421 4.42349 4.42984 4.44093 4.44930 4.45677 4.46775 4.47248 4.50020 4.50045 4.52342 4.54638 4.57790 4.61141 4.62804 4.65206 4.67931 4.68092 4.69537 4.74418 4.77677 4.78225 4.78505 4.79996 4.82233 4.87497 4.90019 4.91194 4.93386 4.95936 4.96137 4.97086 4.97854 4.98780 5.04463 5.05474 5.08687 5.18097 5.27307 5.35120 5.39569 5.48479 5.52781 5.62597 5.62708 5.67130 5.68572 5.77858 5.79460 5.88275 5.95273 5.99677 6.29020 6.35031 6.40641 6.43709 6.47872 6.88586 7.06883 7.07555 7.12175 7.12570 7.15962 7.16143 7.20832 7.21322 7.21996 7.23123 7.24133 7.24137 7.27478 7.28790 7.30981 7.33583 7.37540 7.43062 7.44083 7.44617 7.46607 7.46729 7.47530 7.49508 7.52150 7.53920 7.54629 7.55499 7.55929 7.56231 7.59623 7.61409 7.64806 7.65129 7.70174 7.71692 7.82425 7.82881 7.84154 7.85569 7.86630 7.93239 7.93322 7.98765 8.00365 8.03878 8.07660 8.09247 8.13673 8.23565 8.26071 8.26384 8.28014 8.29623 8.37692 8.37878 8.38404 8.39467 8.40542 8.40642 8.43978 8.44067 8.44104 8.50559 8.51850 8.60584 8.65167 8.69464 8.69608 8.74133 9.28615 9.32673 9.45390 9.48996 9.64755 9.66231 9.74993 9.75960 10.34553 10.41153 10.44521 10.56984 10.64201 10.73890 11.10511 11.22072 11.24525 11.66638 24.64180 24.78030 25.09362 25.15214 25.28380 25.30665 25.50568 25.52837 25.86538 25.88037 26.02008 26.02687 36.20274 36.37444 3-A. -0.0 0.0 1.0 -0.6761 0.7368 -0.0 0.7368 0.6761 0.0 -0.1359 0.0061 0.1298 -18.234 0.819 17.415 -6.506 0.292 6.214 -6.082 0.273 5.809 1 C 13 0.9998 0.0216 1.0E-4 -1.0E-4 -0.0 1.0 -0.0216 0.9998 0.0 -0.5763 -0.4177 0.994 -77.34 -56.049 133.389 -27.597 -20.0 47.596 -25.798 -18.696 44.494 2 C 13 -1.0E-4 0.0 1.0 0.5635 0.8261 0.0 0.8261 -0.5635 1.0E-4 -0.0998 -0.025 0.1248 -13.398 -3.349 16.747 -4.781 -1.195 5.976 -4.469 -1.117 5.586 3 C 13 1.0E-4 1.0E-4 1.0 -0.5635 0.8261 -0.0 0.8261 0.5635 -1.0E-4 -0.0998 -0.025 0.1248 -13.398 -3.349 16.747 -4.781 -1.195 5.976 -4.469 -1.117 5.586 4 C 13 0.9998 -0.0216 -1.0E-4 1.0E-4 0.0 1.0 0.0216 0.9998 -0.0 -0.5763 -0.4177 0.994 -77.34 -56.049 133.389 -27.597 -20.0 47.596 -25.798 -18.696 44.494 5 C 13 0.0 0.0 1.0 0.6761 0.7368 -1.0E-4 0.7368 -0.6761 0.0 -0.1359 0.0061 0.1298 -18.234 0.819 17.415 -6.506 0.292 6.214 -6.082 0.273 5.809 6 C 13 0.9945 0.1044 -1.0E-4 1.0E-4 -2.0E-4 1.0 -0.1044 0.9945 2.0E-4 -0.0569 0.002 0.055 -7.642 0.264 7.378 -2.727 0.094 2.633 -2.549 0.088 2.461 7 C 13 2.0E-4 -1.0E-4 1.0 1.0 0.0035 -2.0E-4 -0.0035 1.0 1.0E-4 -0.07 0.03 0.0401 -9.4 4.025 5.375 -3.354 1.436 1.918 -3.135 1.343 1.793 8 C 13 0.9993 -0.0364 -2.0E-4 2.0E-4 1.0E-4 1.0 0.0364 0.9993 -1.0E-4 -0.0415 -0.015 0.0565 -5.563 -2.017 7.58 -1.985 -0.72 2.705 -1.856 -0.673 2.529 9 C 13 0.9993 0.0364 2.0E-4 -2.0E-4 0.0 1.0 -0.0364 0.9993 -0.0 -0.0415 -0.015 0.0565 -5.563 -2.017 7.58 -1.985 -0.72 2.705 -1.856 -0.673 2.528 10 C 13 -1.0E-4 -0.0 1.0 1.0 -0.0035 1.0E-4 0.0035 1.0 0.0 -0.07 0.03 0.0401 -9.4 4.025 5.375 -3.354 1.436 1.918 -3.135 1.343 1.793 11 C 13 0.9945 -0.1044 -0.0 -0.0 -0.0 1.0 0.1044 0.9945 0.0 -0.0569 0.002 0.055 -7.642 0.264 7.378 -2.727 0.094 2.633 -2.549 0.088 2.461 12 C 13 0.0 -2.0E-4 1.0 -0.2425 0.9702 2.0E-4 0.9702 0.2425 0.0 -0.013 -0.0115 0.0245 -6.929 -6.12 13.048 -2.472 -2.184 4.656 -2.311 -2.041 4.352 13 H 1 -1.0E-4 -4.0E-4 1.0 0.2425 0.9702 4.0E-4 0.9702 -0.2425 -0.0 -0.013 -0.0115 0.0245 -6.929 -6.12 13.048 -2.472 -2.184 4.656 -2.311 -2.041 4.352 14 H 1 -1.0E-4 -2.0E-4 1.0 0.5997 0.8002 2.0E-4 0.8002 -0.5997 -0.0 -0.0058 -0.0054 0.0112 -3.097 -2.862 5.96 -1.105 -1.021 2.127 -1.033 -0.955 1.988 15 H 1 1.0E-4 0.0 1.0 0.3503 0.9367 -1.0E-4 0.9367 -0.3503 -1.0E-4 -0.0038 6.0E-4 0.0032 -2.015 0.296 1.719 -0.719 0.105 0.614 -0.672 0.099 0.574 16 H 1 -1.0E-4 -0.0 1.0 -0.3502 0.9367 -0.0 0.9367 0.3502 1.0E-4 -0.0038 6.0E-4 0.0032 -2.015 0.296 1.719 -0.719 0.105 0.614 -0.672 0.099 0.574 17 H 1 3.0E-4 -3.0E-4 1.0 -0.5997 0.8002 4.0E-4 0.8002 0.5997 -0.0 -0.0058 -0.0054 0.0112 -3.097 -2.862 5.96 -1.105 -1.021 2.127 -1.033 -0.955 1.988 18 H 1 -0.0 1.0 2.0E-4 1.0 0.0 -0.0 0.0 -2.0E-4 1.0 -0.0561 0.0095 0.0465 -2.162 0.368 1.794 -0.772 0.131 0.64 -0.721 0.123 0.598 19 N 14 -0.0000 1.8552 0.0003 1.8552 -57.7096 -84.2187 -83.1481 -0.0000 -0.0006 0.0001 17.3159 -9.1932 -8.1226 -0.0000 -0.0006 0.0001 -0.0004 23.6995 -0.0017 0.0001 8.2737 0.0030 -0.0000 0.7100 0.0021 -0.0005 -2468.4825 -719.0624 -95.2394 -0.0002 -0.0141 -0.0002 0.0020 -0.0007 0.0004 -566.1192 -566.3151 -140.2173 -0.0004 -0.0022 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS11 ZGHIDA 2020-01-31T00:00:00.000 0 phenazine-H2+.a7.q0.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-570.4041869 S2=2.029052 S2-1=0. S2A=2.000414 RMSD=7.473e-09 Dipole=-0.3698934,0.6292018,-0.0030297 Quadrupole=7.8119874,-1.7730317,-6.0389556,8.6105045,0.0237412,0.0180364 PG=C01 [X(C12H6N2)] 0 1.6336150974 1.680890299 -0.0018517088 0 0.9374455325 0.5218232918 -0.0009903569 0 -0.4713024492 0.4071939277 -0.0057605634 0 -2.4372874714 -0.7485608618 -0.0094280062 0 -3.222577055 -1.9237460282 -0.0086565475 0 -4.5738988899 -1.9683462222 -0.0133057577 0 -5.285186527 -0.7193044225 -0.0194063477 0 -4.6117211671 0.4730296395 -0.0205496998 0 -3.1817009986 0.5042701571 -0.0158298338 0 -1.2039420493 1.6669398972 -0.012072445 0 -0.4811788805 2.9012646196 -0.0129518308 0 0.8881739859 2.9098487226 -0.0080631364 0 2.7195362189 1.7037502987 0.0019541072 0 -5.122002851 -2.9060791708 -0.0124370154 0 -6.371462423 -0.7342055211 -0.0231600494 0 -5.1315428477 1.42479334 -0.0251266727 0 -1.0599853587 3.8183524517 -0.0176952907 0 1.4294891669 3.8517663664 -0.0089164489 0 -1.0971795548 -0.7781664058 -0.0046945438 0 -2.5438944786 1.6828010212 -0.0169828524