Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2+.a3.q0.m1 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 20 20 46 46 240 (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 0 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.q0.m1.gjf-172768/Gau-2838.inp" -scrdir="/temporal/zghida/phenazine-H2+.a3.q0.m1.gjf-172768/" chk=phenazine-H2+.a3.q0.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.q0.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 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01653 0.01678 0.01687 0.01696 0.01702 0.01710 0.01728 0.01832 0.01966 0.01973 0.01977 0.02062 0.02134 0.02147 0.02147 0.02229 0.02322 0.02371 0.09290 0.12339 0.13408 0.16000 0.16000 0.16000 0.16109 0.17049 0.22000 0.22289 0.23137 0.24467 0.25000 0.25000 0.25000 0.31505 0.33632 0.33681 0.33683 0.33693 0.33823 0.34144 0.36947 0.38554 0.39349 0.39824 0.41367 0.43593 0.45768 0.46258 0.49504 0.49826 0.50798 0.53404 0.64075 0.97964 -1.40073155e-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 2.56521 2.72159 2.05750 2.41987 5.00658 2.36456 2.68658 2.72704 2.58054 2.60000 2.04952 2.66855 2.05112 2.60000 2.05112 2.68658 2.04952 2.58054 2.41989 2.36455 2.56522 2.05750 2.13661 2.10642 2.04016 2.47952 1.66706 2.86510 1.75103 2.06183 1.99967 2.22169 2.12871 2.03440 2.12007 2.09265 2.09417 2.09637 2.09265 2.09636 2.09418 2.12871 2.12007 2.03440 2.06183 2.22169 1.99967 1.66717 1.75095 2.86506 2.47940 2.13661 2.04016 2.10642 2.31047 2.31054 -0.00019 3.14149 -0.00007 -3.14153 3.14144 -0.00003 0.00022 -3.14069 -0.00006 -3.14125 3.14134 0.00016 3.14090 0.00000 0.00004 -3.14156 3.14151 -0.00010 -0.00006 3.14150 -3.14150 0.00006 -3.14155 -0.00010 0.00001 3.14158 -3.14157 0.00000 -0.00005 3.14158 3.14156 0.00000 0.00003 -3.14157 -3.14159 -0.00001 0.00002 -3.14154 -3.14156 0.00006 0.00020 -3.14143 -0.00014 3.14000 -0.00024 -3.14036 0.00022 -3.14150 -0.00024 0.00006 -0.00000 -0.00012 0.00010 -0.00008 0.00006 0.00013 -0.00012 -0.00006 -0.00000 0.00003 -0.00000 -0.00006 -0.00000 0.00006 -0.00000 -0.00012 -0.00012 -0.00008 -0.00024 -0.00000 0.00011 0.00004 -0.00015 -0.00015 0.00004 0.00000 -0.00004 -0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00006 0.00004 -0.00004 0.00000 -0.00014 0.00011 -0.00015 0.00004 0.00007 0.00007 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00046 0.00085 -0.00000 0.00037 0.00203 -0.00027 -0.00001 0.00023 -0.00005 0.00003 0.00008 -0.00009 0.00010 0.00003 0.00010 -0.00001 0.00007 -0.00005 0.00036 -0.00027 -0.00046 -0.00000 0.00034 0.00063 -0.00098 -0.00029 -0.00005 0.00065 -0.00060 -0.00001 0.00026 -0.00025 -0.00004 0.00018 -0.00014 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00004 -0.00014 0.00018 -0.00001 -0.00025 0.00026 -0.00006 -0.00060 0.00066 -0.00028 0.00034 -0.00098 0.00063 0.00085 0.00085 -0.00003 0.00012 0.00002 0.00021 -0.00012 0.00007 -0.00000 -0.00019 0.00004 -0.00009 0.00010 -0.00004 0.00021 0.00002 0.00003 0.00005 -0.00002 0.00000 -0.00013 0.00009 -0.00008 0.00013 -0.00002 -0.00007 0.00008 0.00000 0.00006 -0.00002 -0.00009 -0.00006 -0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00002 0.00012 -0.00006 0.00009 -0.00009 -0.00017 0.00003 -0.00008 0.00039 0.00011 -0.00037 0.00007 -0.00013 0.00005 -0.00036 0.00006 -0.00047 0.00040 0.00006 0.00005 0.00011 -0.00020 -0.00009 -0.00007 0.00009 -0.00009 -0.00009 -0.00009 0.00005 -0.00007 -0.00020 -0.00048 0.00006 0.00005 0.00006 0.00018 -0.00011 -0.00007 -0.00022 0.00004 0.00010 -0.00014 -0.00005 0.00007 -0.00002 0.00007 -0.00023 0.00016 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00007 0.00016 -0.00023 -0.00005 -0.00002 0.00007 0.00003 -0.00013 0.00010 -0.00021 0.00018 -0.00007 -0.00011 0.00016 0.00016 0.00018 -0.00030 0.00003 -0.00054 0.00049 -0.00008 -0.00016 -0.00021 -0.00001 -0.00006 0.00000 -0.00004 -0.00003 -0.00009 -0.00015 -0.00013 0.00011 0.00012 0.00028 0.00008 -0.00001 -0.00022 -0.00006 0.00022 -0.00009 0.00005 -0.00010 0.00003 0.00019 0.00008 0.00005 -0.00006 -0.00004 -0.00009 0.00006 0.00002 -0.00019 -0.00001 -0.00015 0.00003 0.00006 -0.00014 0.00021 0.00037 0.00005 -0.00011 -0.00025 0.00034 -0.00041 0.00050 0.00006 -0.00011 0.00243 -0.00021 0.00004 0.00034 -0.00025 -0.00005 0.00000 -0.00000 0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00025 -0.00011 -0.00021 -0.00041 0.00006 0.00052 0.00052 -0.00104 -0.00051 -0.00001 0.00075 -0.00074 -0.00006 0.00033 -0.00027 0.00003 -0.00005 0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00005 0.00002 0.00003 0.00002 -0.00005 -0.00006 -0.00027 0.00033 -0.00003 -0.00073 0.00076 -0.00049 0.00052 -0.00104 0.00052 0.00101 0.00100 0.00015 -0.00018 0.00004 -0.00034 0.00037 -0.00001 -0.00016 -0.00040 0.00003 -0.00015 0.00010 -0.00008 0.00018 -0.00006 -0.00012 -0.00009 0.00009 0.00013 0.00015 0.00016 -0.00009 -0.00008 -0.00009 0.00015 -0.00000 0.00005 -0.00004 0.00001 0.00010 0.00002 0.00005 -0.00003 -0.00006 -0.00007 0.00002 0.00001 -0.00007 -0.00007 -0.00006 -0.00006 -0.00012 -0.00011 0.00013 0.00076 0.00016 -0.00048 -0.00019 0.00021 2.56481 2.72209 2.05756 2.41976 5.00901 2.36436 2.68662 2.72738 2.58029 2.59994 2.04952 2.66855 2.05113 2.59994 2.05113 2.68662 2.04952 2.58028 2.41978 2.36435 2.56481 2.05756 2.13713 2.10694 2.03912 2.47901 1.66705 2.86585 1.75028 2.06177 2.00000 2.22142 2.12874 2.03436 2.12009 2.09268 2.09419 2.09631 2.09268 2.09631 2.09419 2.12874 2.12009 2.03436 2.06177 2.22142 2.00000 1.66714 1.75022 2.86582 2.47891 2.13713 2.03911 2.10694 2.31148 2.31154 -0.00004 3.14131 -0.00002 3.14132 -3.14138 -0.00004 0.00006 -3.14109 -0.00003 -3.14139 3.14144 0.00008 3.14109 -0.00006 -0.00008 3.14153 -3.14159 0.00003 0.00010 -3.14152 -3.14159 -0.00003 3.14155 0.00005 0.00001 -3.14155 3.14158 0.00001 0.00005 -3.14159 -3.14158 -0.00003 -0.00003 3.14154 -3.14157 -0.00001 -0.00005 3.14157 3.14157 0.00000 0.00008 -3.14154 -0.00001 3.14076 -0.00009 -3.14084 0.00004 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000061 0.001518 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.742831e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 1.3575 1.4402 1.0888 1.2805 2.6494 1.2513 1.4217 1.4431 1.3656 1.3759 1.0846 1.4121 1.0854 1.3759 1.0854 1.4217 1.0846 1.3656 1.2806 1.2513 1.3575 1.0888 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 10 122.4185 120.6889 116.8926 142.066 95.5155 164.1581 100.3264 118.1339 114.5724 127.2937 121.9662 116.5626 121.4711 119.8998 119.9873 120.1129 119.8998 120.1128 119.9875 121.9662 121.4711 116.5627 118.134 127.2935 114.5724 95.522 100.3222 164.1558 142.0593 122.4188 116.8923 120.6889 132.3801 132.3841 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 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 -0.0112 179.9942 -0.0038 180.0035 -180.009 -0.0017 0.0125 -179.9484 -0.0034 -179.9803 179.9857 0.0089 179.9606 0.0001 0.0024 180.0017 -180.005 -0.0057 -0.0032 -180.0052 -179.9947 0.0032 180.0022 -0.006 0.0005 -180.0005 180.0013 0.0003 -0.0027 -180.0009 -180.0016 0.0001 0.0018 180.0011 -179.9999 -0.0006 0.0011 180.0029 180.0018 0.0036 0.0113 -179.9907 -0.0078 179.9088 -0.0138 -179.9295 0.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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; 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1.9326605 0.4766523 0.3823526 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 0.016110694 -0.069689854 0.000203499 -0.012606354 0.032166790 -0.000073356 0.027951144 -0.096281874 0.000296083 0.050310976 0.006252474 -0.000009788 0.018551738 -0.013089487 0.000324045 -0.007345038 -0.005710781 -0.000044193 -0.008587488 -0.003735373 -0.000093462 -0.002433348 0.022586217 -0.000213049 0.029910703 0.040899466 0.000153578 -0.070565163 0.071251925 -0.000500792 0.021999605 -0.026659770 0.000199616 -0.053067560 0.047958719 -0.000371332 -0.008821220 0.004336443 -0.000048804 -0.004178467 0.009153829 -0.000044418 0.006789996 0.007188344 -0.000053541 0.009577399 0.002505866 0.000053386 0.005954635 -0.008107266 0.000092991 -0.000503946 -0.009822005 -0.000014068 -0.028553793 0.026783738 -0.000084333 0.009505486 -0.037987403 0.000227940 0.096281874 0.026686616 9 -570.242168983 PT8513.100S 2020-01-30T21:54:32.000 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 -0.134593 -0.018305 0.234169 0.267650 -0.085401 -0.089429 -0.089417 -0.085420 0.267649 0.234123 -0.018313 -0.134582 0.134623 0.116158 0.106596 0.106598 0.116164 0.134616 -0.531453 -0.531431 -0.00000 -14.37565 -14.37565 -10.26063 -10.26024 -10.25575 -10.25574 -10.22944 -10.22905 -10.21092 -10.21045 -10.20760 -10.20760 -10.19554 -10.19553 -0.97998 -0.95217 -0.86509 -0.83342 -0.78379 -0.76995 -0.75000 -0.69654 -0.67484 -0.62340 -0.61380 -0.59459 -0.52965 -0.51286 -0.50001 -0.47495 -0.46615 -0.44281 -0.44188 -0.42103 -0.39789 -0.39312 -0.39251 -0.37372 -0.36009 -0.35903 -0.33204 -0.28557 -0.25309 -0.23385 -0.23110 -0.23074 -0.10335 -0.06263 -0.01080 0.00023 0.02767 0.03624 0.08911 0.11709 0.11973 0.13826 0.13838 0.15758 0.16665 0.17347 0.18362 0.20489 0.23933 0.26519 0.27009 0.28056 0.31834 0.32276 0.33132 0.36213 0.40495 0.41194 0.43861 0.44928 0.46302 0.48941 0.49617 0.50678 0.53117 0.54633 0.55098 0.55520 0.55849 0.56754 0.56775 0.58423 0.58426 0.58467 0.59520 0.60907 0.60955 0.63483 0.63783 0.64259 0.65533 0.67100 0.67897 0.70242 0.72624 0.73985 0.74089 0.77950 0.78637 0.80819 0.81623 0.81700 0.82263 0.83034 0.83121 0.84040 0.87503 0.89574 0.90201 0.95068 0.95817 0.96859 0.98184 0.99332 1.02252 1.02757 1.03703 1.07396 1.10743 1.10824 1.15035 1.15752 1.18269 1.20447 1.21204 1.23927 1.24251 1.30648 1.31157 1.33644 1.34284 1.35863 1.37035 1.39494 1.39578 1.40105 1.44897 1.46475 1.48756 1.49584 1.54564 1.54730 1.62371 1.62975 1.69088 1.69277 1.69840 1.70405 1.74831 1.76321 1.77021 1.81080 1.82115 1.83858 1.84765 1.88232 1.89686 1.89853 1.89886 1.89991 1.92060 1.93368 1.93880 1.97510 1.98139 2.00472 2.01481 2.02835 2.05391 2.05953 2.09340 2.11362 2.14210 2.21988 2.23877 2.28123 2.29052 2.30036 2.32726 2.33964 2.35525 2.37125 2.37947 2.37972 2.42702 2.45170 2.45991 2.48027 2.49398 2.51694 2.53170 2.54999 2.57110 2.59840 2.60518 2.60762 2.63486 2.64621 2.72104 2.72719 2.72811 2.80101 2.80661 2.85799 2.87708 2.88974 2.96727 3.01023 3.02043 3.16450 3.19720 3.22145 3.22666 3.26973 3.27524 3.30437 3.37081 3.39436 3.47246 3.49463 3.66605 3.84069 4.07554 4.10252 4.15565 4.15696 4.22733 4.22804 4.31962 4.41977 4.49110 4.53781 4.65669 4.65799 4.83213 4.91234 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 -0.114434 -0.040603 0.331474 0.265663 -0.096364 -0.086767 -0.086768 -0.096358 0.265660 0.331465 -0.040624 -0.114433 0.111940 0.113994 0.100843 0.100843 0.113994 0.111939 -0.585742 -0.585721 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4071 0.0001 0.0002 1.4071 -58.9298 -81.9163 -80.1299 -0.0009 -0.0007 0.0001 14.7288 -8.2576 -6.4712 -0.0009 -0.0007 0.0001 -2.6321 0.0002 -0.0010 22.5420 0.0026 0.0130 -0.8183 0.0001 0.0013 0.0001 -2448.8658 -798.1701 -79.5928 -0.0095 -0.0222 -0.0069 -0.0001 -0.0005 -0.0002 -592.8995 -542.4844 -147.3437 -0.0013 -0.0014 -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 -570.242169 4.395E-9 1.038E-4 6.5617552,-1.7505876,-4.8111677,7.4660332,0.0210371,0.0179919 C01 [X(C12H6N2)] -0.477217 -0.280578 -0.0008444 -0.000148129 -0.000318262 -0.000009753 0.000105068 0.000056041 0.000001252 0.000102836 -0.000058777 0.000013656 0.000257804 -0.000166985 0.000012109 -0.000153554 -0.000042793 -0.000004470 0.000081165 -0.000027747 -0.000002574 0.000015102 0.000083669 0.000002649 -0.000111957 -0.000113082 -0.000001279 -0.000020285 0.000306156 -0.000002159 -0.000003295 0.000119537 0.000030364 0.000101525 0.000060926 -0.000003157 -0.000350538 0.000026173 -0.000015719 -0.000006661 0.000089857 0.000003769 0.000015440 0.000014025 0.000000964 -0.000005442 0.000003354 0.000000158 0.000000282 -0.000006037 -0.000000273 0.000019750 0.000006643 0.000000574 0.000075228 -0.000049427 0.000005386 -0.000081494 0.000169192 -0.000012435 0.000107155 -0.000152463 -0.000019061 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:1.6175,1.6653,-.0019;.9985,.4572,-.0014;-.1627,-.0826,-.0042;-2.4661,-.7371,-.0103;-3.2072,-1.9503,-.0098;-4.583,-1.9635,-.0142;-5.2986,-.7461,-.0195;-4.6179,.4496,-.0201;-3.1974,.507,-.0156;-1.5053,2.2014,-.0142;-.469,2.9535,-.0123;.8877,2.9069,-.0072;2.7042,1.7328,.0017;-2.6321,-2.8699,-.0057;-5.1164,-2.9088,-.0137;-6.384,-.7525,-.023;-5.1417,1.3992,-.0241;1.4752,3.8235,-.0072;-1.1103,-.8998,-.0054;-2.6802,1.7708,-.0169; Gaussian 16 GINC-BELVIS11 ZGHIDA phenazine-H2+.a3.q0.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:1.6175,1.6653,-.0019;.9985,.4572,-.0014;-.1627,-.0826,-.0042;-2.4661,-.7371,-.0103;-3.2072,-1.9503,-.0098;-4.583,-1.9635,-.0142;-5.2986,-.7461,-.0195;-4.6179,.4496,-.0201;-3.1974,.507,-.0156;-1.5053,2.2014,-.0142;-.469,2.9535,-.0123;.8877,2.9069,-.0072;2.7042,1.7328,.0017;-2.6321,-2.8699,-.0057;-5.1164,-2.9088,-.0137;-6.384,-.7525,-.023;-5.1417,1.3992,-.0241;1.4752,3.8235,-.0072;-1.1103,-.8998,-.0054;-2.6802,1.7708,-.0169; phenazine-H2+.a3.q0.m1 Redundant internal coordinates found in file. (old form). Charge = 0 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 1.3575 1.4402 1.0888 1.2805 2.6494 1.2513 1.4217 1.4431 1.3656 1.3759 1.0846 1.4121 1.0854 1.3759 1.0854 1.4217 1.0846 1.3656 1.2806 1.2513 1.3575 1.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 122.4185 120.6889 116.8926 142.066 95.5155 164.1581 100.3264 118.1339 114.5724 127.2937 121.9662 116.5626 121.4711 119.8998 119.9873 120.1129 119.8998 120.1128 119.9875 121.9662 121.4711 116.5627 118.134 127.2935 114.5724 95.522 100.3222 164.1558 142.0593 122.4188 116.8923 120.6889 132.3801 132.3841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0112 179.9942 -0.0038 -179.9965 179.991 -0.0017 0.0125 -179.9484 -0.0034 -179.9803 179.9857 0.0089 179.9606 0.0001 0.0024 -179.9983 179.995 -0.0057 -0.0032 179.9948 -179.9947 0.0032 -179.9978 -0.006 0.0005 179.9995 -179.9987 0.0003 -0.0027 179.9991 179.9984 0.0001 0.0018 -179.9989 -179.9999 -0.0006 0.0011 -179.9971 -179.9982 0.0036 0.0113 -179.9907 -0.0078 179.9088 -0.0138 -179.9295 0.0128 -179.9948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00362 0.00428 0.00846 0.00932 0.01170 0.01193 0.01749 0.01844 0.01855 0.02103 0.02124 0.02337 0.02394 0.02464 0.02616 0.02802 0.03129 0.03264 0.03832 0.07933 0.08610 0.10823 0.10973 0.11248 0.11883 0.12351 0.12435 0.12576 0.16753 0.18808 0.19230 0.19243 0.21131 0.24509 0.26001 0.33244 0.35181 0.35244 0.35312 0.36182 0.36321 0.36522 0.36746 0.41644 0.44802 0.46747 0.49238 0.49918 0.51473 0.52003 0.59888 0.69357 0.76267 0.82576 Angle between quadratic step and forces= 48.74 degrees. 1 2 0.00051789 0.00000057 0.00000045 0.00000009 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 2.56521 2.72159 2.05750 2.41987 5.00658 2.36456 2.68658 2.72704 2.58054 2.60000 2.04952 2.66855 2.05112 2.60000 2.05112 2.68658 2.04952 2.58054 2.41989 2.36455 2.56522 2.05750 2.13661 2.10642 2.04016 2.47952 1.66706 2.86510 1.75103 2.06183 1.99967 2.22169 2.12871 2.03440 2.12007 2.09265 2.09417 2.09637 2.09265 2.09636 2.09418 2.12871 2.12007 2.03440 2.06183 2.22169 1.99967 1.66717 1.75095 2.86506 2.47940 2.13661 2.04016 2.10642 2.31047 2.31054 -0.00019 3.14149 -0.00007 -3.14153 3.14144 -0.00003 0.00022 -3.14069 -0.00006 -3.14125 3.14134 0.00016 3.14090 0.00000 0.00004 -3.14156 3.14151 -0.00010 -0.00006 3.14150 -3.14150 0.00006 -3.14155 -0.00010 0.00001 3.14158 -3.14157 0.00000 -0.00005 3.14158 3.14156 0.00000 0.00003 -3.14157 -3.14159 -0.00001 0.00002 -3.14154 -3.14156 0.00006 0.00020 -3.14143 -0.00014 3.14000 -0.00024 -3.14036 0.00022 -3.14150 -0.00024 0.00006 -0.00000 -0.00012 0.00010 -0.00008 0.00006 0.00013 -0.00012 -0.00006 -0.00000 0.00003 -0.00000 -0.00006 -0.00000 0.00006 -0.00000 -0.00012 -0.00012 -0.00008 -0.00024 -0.00000 0.00011 0.00004 -0.00015 -0.00015 0.00004 0.00000 -0.00004 -0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00006 0.00004 -0.00004 0.00000 -0.00014 0.00011 -0.00015 0.00004 0.00007 0.00007 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 0.00001 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 -0.00041 0.00026 0.00005 0.00004 0.00208 -0.00032 0.00016 0.00047 -0.00047 -0.00017 0.00000 0.00010 -0.00000 -0.00017 -0.00000 0.00016 0.00000 -0.00046 0.00002 -0.00031 -0.00042 0.00005 0.00087 0.00050 -0.00137 -0.00124 0.00037 0.00040 -0.00077 -0.00011 0.00043 -0.00032 0.00006 -0.00022 0.00015 0.00004 0.00006 -0.00010 0.00004 -0.00010 0.00006 0.00007 0.00015 -0.00022 -0.00011 -0.00032 0.00043 0.00025 -0.00069 0.00044 -0.00112 0.00086 -0.00136 0.00050 0.00109 0.00102 0.00019 0.00010 0.00007 -0.00006 0.00016 0.00003 -0.00022 -0.00090 0.00006 -0.00034 0.00025 -0.00016 0.00069 -0.00000 -0.00004 -0.00003 0.00009 0.00010 0.00006 0.00009 -0.00009 -0.00006 -0.00004 0.00010 -0.00001 0.00001 -0.00002 -0.00000 0.00005 0.00002 0.00003 -0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00002 -0.00005 -0.00003 -0.00006 -0.00020 -0.00016 0.00014 0.00159 0.00024 -0.00123 -0.00022 -0.00009 -0.00041 0.00026 0.00005 0.00004 0.00208 -0.00032 0.00016 0.00047 -0.00047 -0.00017 0.00000 0.00010 -0.00000 -0.00017 -0.00000 0.00016 0.00000 -0.00046 0.00002 -0.00031 -0.00042 0.00005 0.00087 0.00050 -0.00137 -0.00124 0.00037 0.00040 -0.00077 -0.00011 0.00043 -0.00032 0.00006 -0.00022 0.00015 0.00004 0.00006 -0.00010 0.00004 -0.00010 0.00006 0.00007 0.00015 -0.00022 -0.00011 -0.00032 0.00043 0.00025 -0.00069 0.00044 -0.00112 0.00086 -0.00136 0.00050 0.00109 0.00102 0.00019 0.00010 0.00007 -0.00006 0.00016 0.00003 -0.00022 -0.00090 0.00006 -0.00034 0.00025 -0.00015 0.00069 -0.00000 -0.00004 -0.00003 0.00009 0.00010 0.00006 0.00009 -0.00009 -0.00006 -0.00004 0.00010 -0.00001 0.00001 -0.00002 -0.00000 0.00005 0.00002 0.00003 -0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00002 -0.00005 -0.00003 -0.00006 -0.00020 -0.00016 0.00014 0.00159 0.00024 -0.00123 -0.00022 -0.00009 2.56480 2.72185 2.05755 2.41991 5.00867 2.36424 2.68674 2.72751 2.58007 2.59983 2.04952 2.66865 2.05112 2.59983 2.05112 2.68674 2.04952 2.58007 2.41991 2.36424 2.56480 2.05755 2.13748 2.10692 2.03879 2.47828 1.66742 2.86550 1.75026 2.06172 2.00009 2.22137 2.12878 2.03418 2.12022 2.09269 2.09423 2.09627 2.09269 2.09627 2.09423 2.12878 2.12022 2.03418 2.06172 2.22137 2.00009 1.66742 1.75026 2.86550 2.47828 2.13748 2.03879 2.10692 2.31155 2.31155 -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 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -0.00000 -3.14159 -0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000061 0.002051 0.000518 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.013408e-06 6-31G(d,p) (6D, 7F) 240 A 240 A 240 434 240 46 46 730.9492174290 20 20 20 1.00e+00 60 F 0.000000 1.357451 0.000000 2.494889 1.280540 0.000000 4.737879 3.664649 2.394562 0.000000 6.029138 4.846002 3.571703 1.421676 0.000000 7.184324 6.083786 4.803792 2.446480 1.375859 0.000000 7.324479 6.411025 5.178570 2.832509 2.413324 1.412137 0.000000 6.352890 5.616420 4.486895 2.457330 2.783826 2.413323 1.375858 0.000000 4.952327 4.196194 3.091452 1.443086 2.457328 2.832507 2.446480 1.421677 0.000000 3.168554 3.051409 2.649369 3.091511 4.486949 5.178607 4.803810 3.571709 2.394590 0.000000 2.452154 2.895671 3.051540 4.196311 5.616534 6.411101 6.083817 4.846009 3.664697 1.280550 0.000000 1.440204 2.452146 3.168643 4.952389 6.352961 7.324520 7.184326 6.029117 4.737882 2.494853 1.357456 0.000000 1.088781 2.129966 3.393400 5.729984 6.964928 8.171053 8.377976 7.433766 6.027615 4.235556 3.399889 2.162908 0.000000 6.215088 4.924507 3.723813 2.139258 1.084558 2.151119 3.408871 3.868091 3.423852 5.194907 6.212179 6.764592 7.047086 0.000000 8.140543 6.980114 5.703200 3.426446 2.136327 1.085409 2.170304 3.395133 3.917913 6.257277 7.481007 8.358892 9.094346 2.484614 0.000000 8.358843 7.480925 6.257238 3.917914 3.395133 2.170302 1.085409 2.136328 3.426447 5.703210 6.980126 8.140533 9.421919 4.308108 2.501246 0.000000 6.764493 6.212038 5.194844 3.423854 3.868091 3.408870 2.151119 1.084558 2.139259 3.723795 4.924465 6.215031 7.853032 4.952127 4.308109 2.484616 0.000000 2.162904 3.399879 4.235637 6.027684 7.433841 8.378027 8.171072 6.964929 5.730008 3.393395 2.129971 1.088781 2.425154 7.853130 9.421975 9.094352 7.047056 0.000000 3.744426 2.507661 1.251273 1.365564 2.345326 3.631949 4.191144 3.758259 2.516995 3.126234 3.906335 4.299141 4.634782 2.489409 4.481652 5.275772 4.640931 5.384660 0.000000 4.299029 3.906162 3.126154 2.516992 3.758253 4.191139 3.631947 2.345324 1.365561 1.251267 2.507658 3.744382 5.384552 4.640926 5.275768 4.481652 2.489409 4.634775 3.097873 0.000000 C12H6N2 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:-3.6425,.7201,.0003;-2.4966,1.4478,0;-1.222,1.3247,-.0002;1.0954,.7216,-.0001;2.3491,1.3919,0;3.5418,.706,.0002;3.5418,-.7061,.0002;2.349,-1.3919,.0001;1.0953,-.7215,-.0001;-1.222,-1.3247,-.0003;-2.4967,-1.4479,-.0001;-3.6425,-.7201,.0003;-4.6135,1.2126,.0004;2.3194,2.476,0;4.4807,1.2506,.0003;4.4807,-1.2507,.0003;2.3193,-2.4761,.0001;-4.6136,-1.2125,.0005;.009,1.549,-.0001;.009,-1.5489,-.0001; 1.9326605 0.4766523 0.3823526 1 -570.242168983 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=426768105. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.42D-14 1.59D-09 XBig12= 8.41D+02 1.99D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.42D-14 1.59D-09 XBig12= 2.62D+02 3.39D+00. 60 vectors produced by pass 2 Test12= 1.42D-14 1.59D-09 XBig12= 2.15D+00 2.56D-01. 60 vectors produced by pass 3 Test12= 1.42D-14 1.59D-09 XBig12= 4.60D-03 9.37D-03. 60 vectors produced by pass 4 Test12= 1.42D-14 1.59D-09 XBig12= 9.73D-06 4.06D-04. 58 vectors produced by pass 5 Test12= 1.42D-14 1.59D-09 XBig12= 1.04D-08 1.18D-05. 23 vectors produced by pass 6 Test12= 1.42D-14 1.59D-09 XBig12= 1.07D-11 4.24D-07. 3 vectors produced by pass 7 Test12= 1.42D-14 1.59D-09 XBig12= 9.87D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 63 vectors. Isotropic polarizability for W= 0.000000 157.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3183.500S 2020-01-30T22:01:11.000 -14.37565 -14.37565 -10.26063 -10.26024 -10.25575 -10.25574 -10.22944 -10.22905 -10.21092 -10.21044 -10.20760 -10.20760 -10.19555 -10.19553 -0.97998 -0.95217 -0.86509 -0.83342 -0.78379 -0.76995 -0.75000 -0.69654 -0.67484 -0.62340 -0.61380 -0.59459 -0.52965 -0.51286 -0.50001 -0.47495 -0.46615 -0.44281 -0.44188 -0.42103 -0.39789 -0.39312 -0.39251 -0.37372 -0.36009 -0.35903 -0.33204 -0.28557 -0.25309 -0.23385 -0.23111 -0.23074 -0.10335 -0.06263 -0.01080 0.00023 0.02767 0.03624 0.08911 0.11709 0.11973 0.13826 0.13838 0.15758 0.16665 0.17347 0.18362 0.20489 0.23933 0.26519 0.27009 0.28056 0.31834 0.32276 0.33132 0.36213 0.40495 0.41194 0.43861 0.44928 0.46302 0.48941 0.49617 0.50678 0.53117 0.54633 0.55098 0.55520 0.55849 0.56754 0.56775 0.58423 0.58426 0.58467 0.59520 0.60907 0.60955 0.63483 0.63783 0.64259 0.65533 0.67100 0.67897 0.70242 0.72624 0.73985 0.74089 0.77950 0.78637 0.80819 0.81623 0.81700 0.82263 0.83034 0.83121 0.84040 0.87503 0.89574 0.90201 0.95068 0.95817 0.96859 0.98184 0.99332 1.02252 1.02757 1.03703 1.07396 1.10743 1.10824 1.15035 1.15752 1.18269 1.20447 1.21204 1.23927 1.24251 1.30648 1.31157 1.33644 1.34284 1.35863 1.37035 1.39494 1.39578 1.40105 1.44897 1.46475 1.48756 1.49584 1.54564 1.54730 1.62371 1.62975 1.69088 1.69277 1.69840 1.70405 1.74831 1.76321 1.77021 1.81080 1.82115 1.83858 1.84765 1.88232 1.89686 1.89853 1.89886 1.89991 1.92060 1.93368 1.93880 1.97510 1.98139 2.00472 2.01481 2.02835 2.05391 2.05953 2.09340 2.11362 2.14210 2.21988 2.23877 2.28123 2.29052 2.30036 2.32726 2.33964 2.35525 2.37125 2.37947 2.37972 2.42702 2.45170 2.45991 2.48027 2.49398 2.51694 2.53170 2.54999 2.57110 2.59840 2.60518 2.60762 2.63486 2.64621 2.72104 2.72719 2.72811 2.80101 2.80661 2.85799 2.87708 2.88974 2.96727 3.01023 3.02043 3.16450 3.19720 3.22145 3.22666 3.26973 3.27524 3.30437 3.37081 3.39436 3.47246 3.49463 3.66605 3.84069 4.07554 4.10252 4.15565 4.15696 4.22733 4.22804 4.31962 4.41977 4.49110 4.53781 4.65669 4.65799 4.83213 4.91234 1-A. 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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:1.6175,1.6653,-.0019;.9985,.4572,-.0014;-.1627,-.0826,-.0042;-2.4661,-.7371,-.0103;-3.2072,-1.9503,-.0098;-4.583,-1.9635,-.0142;-5.2986,-.7461,-.0195;-4.6179,.4496,-.0201;-3.1974,.507,-.0156;-1.5053,2.2014,-.0142;-.469,2.9535,-.0123;.8877,2.9069,-.0072;2.7042,1.7328,.0017;-2.6321,-2.8699,-.0057;-5.1164,-2.9088,-.0137;-6.384,-.7525,-.023;-5.1417,1.3992,-.0241;1.4752,3.8235,-.0072;-1.1103,-.8998,-.0054;-2.6802,1.7708,-.0169; 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:1.6175,1.6653,-.0019;.9985,.4572,-.0014;-.1627,-.0826,-.0042;-2.4661,-.7371,-.0103;-3.2072,-1.9503,-.0098;-4.583,-1.9635,-.0142;-5.2986,-.7461,-.0195;-4.6179,.4496,-.0201;-3.1974,.507,-.0156;-1.5053,2.2014,-.0142;-.469,2.9535,-.0123;.8877,2.9069,-.0072;2.7042,1.7328,.0017;-2.6321,-2.8699,-.0057;-5.1164,-2.9088,-.0137;-6.384,-.7525,-.023;-5.1417,1.3992,-.0241;1.4752,3.8235,-.0072;-1.1103,-.8998,-.0054;-2.6802,1.7708,-.0169; chk=phenazine-H2+.a3.q0.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.q0.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "phenazine-H2+.a3.q0.m1.chk" Charge = 0 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 744 A 654 A 654 938 744 46 46 730.9492174290 20 20 20 1.00e+00 60 F 0.000000 1.357451 0.000000 2.494889 1.280540 0.000000 4.737879 3.664649 2.394562 0.000000 6.029138 4.846002 3.571703 1.421676 0.000000 7.184324 6.083786 4.803792 2.446480 1.375859 0.000000 7.324479 6.411025 5.178570 2.832509 2.413324 1.412137 0.000000 6.352890 5.616420 4.486895 2.457330 2.783826 2.413323 1.375858 0.000000 4.952327 4.196194 3.091452 1.443086 2.457328 2.832507 2.446480 1.421677 0.000000 3.168554 3.051409 2.649369 3.091511 4.486949 5.178607 4.803810 3.571709 2.394590 0.000000 2.452154 2.895671 3.051540 4.196311 5.616534 6.411101 6.083817 4.846009 3.664697 1.280550 0.000000 1.440204 2.452146 3.168643 4.952389 6.352961 7.324520 7.184326 6.029117 4.737882 2.494853 1.357456 0.000000 1.088781 2.129966 3.393400 5.729984 6.964928 8.171053 8.377976 7.433766 6.027615 4.235556 3.399889 2.162908 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0.47917 0.48802 0.50263 0.50377 0.50606 0.51281 0.51392 0.52008 0.52678 0.53044 0.53238 0.53346 0.54707 0.55403 0.56149 0.56752 0.57086 0.57305 0.58442 0.58483 0.59843 0.59917 0.60343 0.61718 0.61718 0.61769 0.63111 0.63369 0.63384 0.63775 0.63871 0.64234 0.64361 0.64621 0.65298 0.65606 0.66038 0.67689 0.67695 0.68776 0.70005 0.70923 0.71313 0.71754 0.72193 0.72770 0.73311 0.73413 0.73508 0.74387 0.74512 0.75646 0.77001 0.77534 0.77950 0.78969 0.79876 0.80568 0.81085 0.81711 0.81931 0.82221 0.83390 0.84472 0.84510 0.86050 0.87819 0.88064 0.88504 0.90584 0.90978 0.91145 0.93209 0.93703 0.93762 0.94330 0.95137 0.95986 0.96054 0.97675 0.98671 0.98693 1.01761 1.01850 1.02646 1.04134 1.05539 1.07745 1.09079 1.09696 1.11002 1.13064 1.14127 1.14205 1.14514 1.15641 1.16813 1.20312 1.20753 1.22280 1.22885 1.24596 1.25021 1.26236 1.27374 1.28091 1.28353 1.29167 1.29573 1.30926 1.31318 1.32642 1.34200 1.34600 1.34940 1.37196 1.37336 1.37876 1.38197 1.40041 1.40105 1.40142 1.41920 1.42578 1.43076 1.44819 1.45800 1.46414 1.46420 1.48870 1.49881 1.50368 1.52147 1.52552 1.52949 1.55093 1.55165 1.55762 1.56964 1.57438 1.58470 1.58662 1.59612 1.61407 1.62328 1.62657 1.63778 1.66258 1.66487 1.68044 1.68557 1.68992 1.69189 1.72707 1.73538 1.76440 1.77721 1.77735 1.77791 1.78676 1.83435 1.84262 1.85707 1.86223 1.87749 1.89279 1.90633 1.90791 1.90908 1.91752 1.93973 1.95028 1.95908 1.96864 1.98916 1.99926 2.00158 2.00795 2.01341 2.03020 2.04834 2.06924 2.07095 2.10573 2.12259 2.14462 2.14771 2.15288 2.19120 2.21921 2.26201 2.26724 2.32353 2.32916 2.32961 2.33906 2.36091 2.37998 2.39572 2.39612 2.40837 2.42232 2.51205 2.53968 2.54153 2.54855 2.55172 2.55356 2.55903 2.58820 2.61719 2.61865 2.61867 2.63345 2.64774 2.67620 2.67658 2.68206 2.70538 2.71367 2.73356 2.73475 2.74375 2.75119 2.75619 2.76337 2.76339 2.76517 2.78333 2.78339 2.79495 2.80723 2.81119 2.82006 2.82583 2.85444 2.86872 2.88192 2.88225 2.89886 2.90662 2.92189 2.92285 2.93113 2.94394 2.96062 2.97159 2.97725 2.99844 3.00029 3.00835 3.01546 3.01788 3.03903 3.04095 3.04272 3.05519 3.07407 3.07456 3.07622 3.10726 3.10807 3.10962 3.14922 3.15996 3.17506 3.17722 3.18878 3.19712 3.20636 3.21309 3.21646 3.24037 3.24263 3.27236 3.28855 3.29250 3.32373 3.33304 3.34236 3.36093 3.36594 3.36815 3.37378 3.38414 3.38919 3.38976 3.40751 3.41037 3.45336 3.46358 3.51740 3.52933 3.53422 3.54119 3.56326 3.57774 3.58134 3.59792 3.65320 3.65808 3.66068 3.68097 3.68807 3.69797 3.74574 3.74819 3.77224 3.77555 3.79501 3.80228 3.80919 3.81353 3.81937 3.82972 3.83661 3.85669 3.86439 3.87547 3.88794 3.89714 3.94021 3.94701 4.01568 4.02816 4.06916 4.07791 4.08872 4.09473 4.13945 4.14251 4.15590 4.16713 4.18247 4.19108 4.20763 4.26647 4.31587 4.31669 4.32452 4.34339 4.34886 4.35630 4.36203 4.39956 4.40705 4.43739 4.44126 4.44282 4.45336 4.50684 4.51994 4.53069 4.53383 4.54123 4.55690 4.57336 4.59040 4.59689 4.62726 4.64021 4.67721 4.69986 4.70601 4.72891 4.76272 4.78332 4.83494 4.83557 4.86285 4.90352 4.94200 4.96560 4.97419 5.01847 5.04867 5.11600 5.12870 5.18625 5.21029 5.27718 5.44532 5.45485 5.48810 5.61111 5.62704 5.68386 5.68428 5.73857 5.75399 5.83756 5.86956 5.87897 5.96938 5.98114 6.11562 6.12034 6.36866 6.43852 6.62068 6.83040 7.01811 7.03045 7.04524 7.07717 7.11407 7.11803 7.12790 7.13562 7.16616 7.18017 7.19483 7.21049 7.21550 7.22252 7.23565 7.23654 7.25476 7.29532 7.36879 7.37796 7.38330 7.40240 7.41610 7.47067 7.47738 7.47989 7.49917 7.51103 7.51729 7.52306 7.53620 7.54830 7.57864 7.58426 7.59714 7.61834 7.63593 7.66789 7.76777 7.79500 7.79877 7.83094 7.85567 7.87844 7.88378 7.96419 7.96678 8.02278 8.08548 8.08890 8.10754 8.27724 8.28105 8.30416 8.34600 8.35156 8.37382 8.38381 8.40098 8.41455 8.42651 8.45335 8.49515 8.49678 8.52442 8.56956 8.61178 8.66049 8.72486 8.72693 8.75343 8.83281 9.34460 9.44352 9.49520 9.65488 9.68186 9.70361 9.81124 10.30466 10.34808 10.36046 10.43422 10.80415 10.85142 11.23279 11.26151 11.31560 11.49859 24.74051 24.89094 24.99942 25.24303 25.44623 25.64111 25.73953 25.81395 25.87066 26.05388 26.33593 26.40238 36.67518 36.70999 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 -0.288607 0.702185 0.058293 0.196932 0.347921 -0.137155 -0.137133 0.347900 0.196869 0.058401 0.702019 -0.288444 0.049522 0.048049 0.050483 0.050482 0.048048 0.049527 -1.027650 -1.027644 -0.00000 1.4499 0.0001 0.0004 1.4499 -60.5877 -84.4335 -82.7305 -0.0010 -0.0010 0.0001 15.3295 -8.5163 -6.8133 -0.0010 -0.0010 0.0001 -3.1549 0.0004 -0.0008 25.0301 0.0028 0.0148 -0.1927 0.0002 0.0018 0.0003 -2508.4601 -838.0169 -94.0229 -0.0101 -0.0266 -0.0080 -0.0005 -0.0016 -0.0003 -615.0733 -566.5953 -157.5420 -0.0018 -0.0024 -0.0004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2020-01-30T00:00:00.000 0 phenazine-H2+.a3.q0.m1 0 1 Version=EM64L-G16RevB.01 State=1-A HF=-570.4172542 RMSD=5.666e-09 Dipole=-0.4917433,-0.2891227,-0.0008223 Quadrupole=6.8442929,-1.778825,-5.0654679,7.7451454,0.0223563,0.0185518 PG=C01 [X(C12H6N2)] 0 1.6175297084 1.6653061943 -0.0018921149 0 0.9984635881 0.4572369136 -0.0014259107 0 -0.1627224119 -0.0825975949 -0.0042206181 0 -2.4661040176 -0.7370606964 -0.0102952596 0 -3.207171981 -1.9503130414 -0.009772192 0 -4.5829601709 -1.9635069197 -0.014206592 0 -5.2985832391 -0.7461378519 -0.0194790718 0 -4.6179202956 0.4495558205 -0.020110836 0 -3.1974111224 0.5069884618 -0.0156186578 0 -1.5053256106 2.2013626248 -0.0142093083 0 -0.4689599996 2.9535268268 -0.0122669746 0 0.8876848046 2.906872403 -0.0072460194 0 2.7042077851 1.7328479257 0.0017491063 0 -2.6321235615 -2.8698616488 -0.0056986288 0 -5.116419937 -2.9087752333 -0.0136652102 0 -6.3839673416 -0.7525127823 -0.0230022752 0 -5.1416925434 1.3992471689 -0.0240926292 0 1.4752277831 3.8235171378 -0.007237885 0 -1.1102808349 -0.8997982355 -0.0053930726 0 -2.6801786022 1.7708019269 -0.0168818501