Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H.a.q3.m1 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 45 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C12H7N2)] C1[X(C12H7N2)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 3 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/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;-.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-H.a.q3.m1.gjf-169202/Gau-22437.inp" -scrdir="/temporal/zghida/phenazine-H.a.q3.m1.gjf-169202/" chk=phenazine-H.a.q3.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-H.a.q3.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 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 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 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 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 10 12 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 11 11 12 12 12 20 21 12 13 13 3 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 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 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 12 13 2 2 13 13 1 1 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 18 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 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 12 3 3 11 19 11 19 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 19 -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 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 753.0466091087 21 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01677 0.01682 0.01687 0.01690 0.01692 0.01696 0.01721 0.01916 0.01964 0.01972 0.02013 0.02114 0.02119 0.02139 0.02203 0.02227 0.02321 0.02339 0.04871 0.11106 0.14335 0.16000 0.16002 0.16019 0.16123 0.16473 0.17082 0.18419 0.22369 0.22841 0.23708 0.24502 0.24766 0.25272 0.25890 0.30995 0.33627 0.33632 0.33646 0.33675 0.33683 0.33689 0.33879 0.38513 0.38738 0.39982 0.41149 0.41712 0.42590 0.43042 0.43464 0.44730 0.47590 0.49805 0.51546 0.56000 0.63722 -7.43515998e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.54823 2.69808 2.07262 2.52735 2.91129 2.54333 2.74595 2.73693 2.48917 2.69331 2.06399 2.63046 2.05872 2.74485 2.06026 2.68167 2.06319 2.52636 2.69403 2.49593 2.66444 2.06034 2.06464 1.91350 2.20897 2.16071 2.51321 1.79916 2.36557 2.11846 2.08396 2.07760 2.12162 2.09577 2.07058 2.11684 2.09683 2.08360 2.10276 2.11419 2.10183 2.06717 2.09159 2.10040 2.09120 2.08404 2.09624 2.10290 2.12797 2.01435 2.14087 2.10797 2.06608 2.10914 2.10456 2.05622 2.12241 2.07092 2.14478 0.00004 -3.14157 -0.00001 3.14158 3.14159 -0.00000 -0.00003 3.14154 -0.00001 3.14158 -3.14158 0.00001 3.14153 -0.00009 0.00003 3.14157 -3.14157 -0.00003 -0.00000 3.14157 -3.14159 -0.00002 -3.14149 0.00010 -0.00003 3.14157 -3.14157 0.00004 -0.00000 -3.14156 3.14158 0.00002 0.00003 -3.14157 -3.14159 -0.00000 -0.00003 3.14158 3.14157 -0.00000 -0.00008 3.14150 0.00002 -3.14159 -3.14157 0.00001 0.00007 -3.14152 -0.00001 3.14159 -3.14158 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00012 0.00018 0.00004 -0.00004 -0.00003 -0.00014 0.00001 -0.00000 0.00000 0.00012 0.00001 -0.00012 0.00001 0.00013 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00007 0.00007 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00007 -0.00008 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00019 -0.00001 -0.00020 -0.00114 0.00044 0.00032 0.00061 -0.00011 -0.00005 -0.00002 0.00000 -0.00002 0.00052 -0.00001 -0.00034 -0.00002 0.00008 0.00033 0.00020 -0.00017 -0.00003 0.00001 -0.00043 0.00026 0.00017 0.00031 0.00005 -0.00020 0.00015 -0.00006 0.00013 -0.00007 0.00002 -0.00005 0.00004 -0.00002 0.00002 -0.00000 0.00011 0.00006 -0.00017 -0.00005 -0.00020 0.00024 -0.00000 -0.00023 0.00023 0.00011 0.00020 -0.00031 -0.00014 -0.00004 0.00018 0.00010 -0.00029 0.00019 -0.00005 0.00000 -0.00004 -0.00005 0.00002 0.00000 0.00003 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00004 0.00003 -0.00005 -0.00003 -0.00006 -0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00004 -0.00005 0.00006 0.00004 0.00005 0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00005 0.00002 0.00005 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00009 -0.00003 0.00018 -0.00008 0.00029 0.00005 -0.00035 -0.00020 -0.00037 0.00005 0.00000 0.00002 0.00006 0.00003 -0.00018 0.00004 0.00024 0.00001 -0.00011 0.00002 0.00002 0.00001 -0.00000 0.00015 -0.00015 -0.00003 -0.00001 -0.00006 0.00006 0.00006 -0.00025 0.00019 0.00006 -0.00009 0.00002 -0.00008 0.00004 0.00004 -0.00001 0.00009 -0.00008 0.00002 -0.00008 0.00007 -0.00004 0.00026 -0.00022 0.00001 0.00022 -0.00022 0.00001 0.00009 -0.00010 0.00003 0.00008 -0.00011 -0.00030 -0.00044 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00008 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00009 -0.00007 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00002 0.00000 -0.00002 -0.00000 -0.00007 -0.00007 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00010 -0.00003 -0.00002 -0.00122 0.00072 0.00037 0.00025 -0.00031 -0.00042 0.00002 0.00000 0.00000 0.00058 0.00002 -0.00051 0.00002 0.00032 0.00034 0.00009 -0.00015 -0.00001 0.00002 -0.00043 0.00040 0.00002 0.00027 0.00004 -0.00025 0.00022 -0.00000 -0.00012 0.00012 0.00008 -0.00014 0.00006 -0.00010 0.00007 0.00003 0.00010 0.00015 -0.00025 -0.00003 -0.00028 0.00031 -0.00004 0.00003 0.00001 0.00012 0.00041 -0.00053 -0.00013 0.00005 0.00008 0.00013 -0.00020 0.00008 -0.00035 -0.00043 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00003 0.00005 0.00001 0.00001 -0.00000 -0.00000 0.00008 0.00011 -0.00007 -0.00002 -0.00006 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00013 -0.00012 0.00007 0.00005 0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00002 -0.00006 -0.00004 -0.00002 -0.00000 0.00005 0.00003 0.00004 0.00002 0.00009 0.00011 -0.00004 -0.00001 -0.00003 -0.00001 -0.00010 -0.00010 0.00002 0.00002 -0.00001 -0.00000 2.54826 2.69818 2.07259 2.52732 2.91007 2.54406 2.74632 2.73718 2.48886 2.69288 2.06401 2.63047 2.05873 2.74542 2.06028 2.68115 2.06320 2.52668 2.69436 2.49602 2.66429 2.06032 2.06466 1.91308 2.20938 2.16073 2.51349 1.79920 2.36531 2.11867 2.08396 2.07749 2.12174 2.09585 2.07044 2.11690 2.09673 2.08366 2.10280 2.11429 2.10198 2.06692 2.09156 2.10012 2.09151 2.08400 2.09628 2.10291 2.12808 2.01476 2.14035 2.10784 2.06613 2.10922 2.10469 2.05601 2.12249 2.07057 2.14435 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00001 -3.14157 0.00001 -0.00004 3.14155 3.14155 -0.00004 0.00001 -3.14159 -3.14159 0.00001 3.14157 -0.00002 0.00004 -3.14156 -3.14155 0.00003 -0.00001 3.14158 -3.14159 -0.00001 -0.00002 3.14158 3.14158 -0.00001 0.00002 -3.14157 -3.14158 0.00001 0.00002 -3.14158 -0.00002 3.14158 3.14158 -0.00000 -0.00002 3.14156 0.00001 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000040 0.000604 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.654529e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3485 1.4278 1.0968 1.3374 1.5406 1.3459 1.4531 1.4483 1.3172 1.4252 1.0922 1.392 1.0894 1.4525 1.0902 1.4191 1.0918 1.3369 1.4256 1.3208 1.41 1.0903 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 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 10 12 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 11 11 12 12 12 20 21 12 13 13 3 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 109.6356 126.5648 123.7996 143.9966 103.0844 135.537 121.3786 119.4021 119.0379 121.56 120.0786 118.6354 121.286 120.1393 119.3812 120.4794 121.1342 120.4258 118.4401 119.839 120.344 119.817 119.4069 120.106 120.4871 121.9234 115.4135 122.663 120.7777 118.3777 120.8447 120.5823 117.8125 121.6052 118.6549 122.887 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 12 13 2 2 13 13 1 1 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 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 10 10 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 3 3 11 19 11 19 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 0.0022 180.0016 -0.0008 179.9991 -180.0001 -0.0003 -0.0016 179.9969 -0.0003 -180.0006 -179.9991 0.0006 -180.0037 -0.0054 0.002 179.9989 180.0015 -0.0016 -0.0002 -180.0013 -179.9998 -0.0009 180.006 0.0055 -0.0018 -180.0011 -179.9986 0.0021 -0.0002 180.0016 -180.0009 0.0009 0.002 180.0015 180.0002 -0.0003 -0.0017 -180.0006 -180.0012 -0.0001 -0.0043 -180.0054 0.0011 180.0001 180.0014 0.0004 0.0043 180.004 -0.0005 -180.0003 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/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;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; 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2.2865281 0.4644036 0.3860045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 7 0.043611523 -0.030633657 0.000266485 -0.059273246 0.081188994 -0.000545199 0.001696286 -0.119566061 0.000308742 0.063127661 0.012020741 0.000021706 0.065843216 -0.012492376 0.000372106 -0.070223355 0.010990414 -0.000095240 -0.024526814 -0.065866286 0.000078025 0.019662188 0.062892386 -0.000336259 0.034414618 0.049707921 0.000080419 -0.040349954 0.034534598 -0.000233849 -0.045919922 0.000886860 -0.000324005 0.021042429 0.002707263 0.000166955 0.000800364 0.002508353 0.000034587 -0.002671158 0.004488912 -0.000084708 0.004937346 0.004785773 -0.000045645 0.006640340 0.002051383 0.000069178 0.002326723 -0.004757822 0.000055013 0.003266452 -0.004336168 0.000057698 0.001584074 -0.006276375 -0.000014007 -0.040516047 0.023435313 -0.000141551 0.014527276 -0.048270167 0.000309552 0.119566061 0.031921780 11 -569.560265623 PT6224.200S 2020-01-27T16:26:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C H H H H H H H N N -0.032359 0.325203 0.287086 0.309021 0.055843 -0.013915 -0.015144 0.054435 0.311970 0.336740 0.018193 -0.002410 0.327670 0.299462 0.296127 0.295647 0.298562 0.301456 0.311513 -0.375216 -0.389885 3.00000 -14.89969 -14.89696 -10.81371 -10.78903 -10.78322 -10.76432 -10.75993 -10.75837 -10.75821 -10.74362 -10.73367 -10.72974 -10.72539 -10.71025 -1.51621 -1.44990 -1.39970 -1.35668 -1.28754 -1.28467 -1.25059 -1.21454 -1.16606 -1.12104 -1.10149 -1.08982 -1.05942 -1.01641 -1.00016 -0.98754 -0.96438 -0.95912 -0.95389 -0.94014 -0.90326 -0.88787 -0.88749 -0.87239 -0.87066 -0.86265 -0.82437 -0.82414 -0.77053 -0.76927 -0.76196 -0.69532 -0.63829 -0.61135 -0.53679 -0.51453 -0.47803 -0.45532 -0.36907 -0.34770 -0.33013 -0.31433 -0.30721 -0.29843 -0.29012 -0.26990 -0.26664 -0.25423 -0.24845 -0.23948 -0.21957 -0.20006 -0.19458 -0.19197 -0.15980 -0.13735 -0.12521 -0.11188 -0.05988 -0.04014 -0.02357 -0.01239 0.00064 0.00972 0.02331 0.02858 0.03000 0.04783 0.08215 0.08365 0.09177 0.09311 0.09675 0.10364 0.11188 0.12101 0.12210 0.12837 0.13414 0.14106 0.15507 0.16514 0.17567 0.18022 0.20391 0.23955 0.26576 0.28020 0.31086 0.31717 0.34735 0.34809 0.35589 0.36055 0.36789 0.37963 0.38732 0.39308 0.40798 0.41882 0.43075 0.44823 0.45650 0.48074 0.49477 0.51997 0.55245 0.55506 0.56964 0.59138 0.61607 0.64852 0.66404 0.67635 0.69197 0.70439 0.72866 0.73900 0.75779 0.80495 0.80854 0.82554 0.84306 0.86292 0.87681 0.88921 0.88943 0.89149 0.90950 0.94512 0.96795 0.98634 1.05140 1.05313 1.09419 1.15683 1.19927 1.22222 1.23717 1.24940 1.27083 1.27417 1.27704 1.31300 1.33559 1.34285 1.36013 1.36307 1.37595 1.40382 1.41005 1.41133 1.42922 1.44745 1.48469 1.48609 1.49206 1.49221 1.52762 1.57796 1.60462 1.63293 1.65521 1.66218 1.68204 1.70036 1.74086 1.75152 1.78294 1.80674 1.83568 1.84422 1.89292 1.89306 1.90078 1.91899 1.93832 1.94961 1.95389 1.96789 1.97179 1.99908 2.00866 2.03480 2.04567 2.05087 2.07425 2.07454 2.11224 2.11881 2.12869 2.17678 2.18260 2.19735 2.20496 2.21123 2.24806 2.24908 2.27685 2.32195 2.35907 2.41067 2.52392 2.55105 2.59054 2.62464 2.69617 2.71861 2.76251 2.77274 2.79549 2.84748 2.91867 2.94636 2.98418 3.20142 3.29194 3.52502 3.53694 3.57763 3.62311 3.64318 3.65223 3.73462 3.87560 3.92706 3.94796 3.96659 4.17917 4.22494 4.34016 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 21 C C C C C C C C C C C C H H H H H H H N N 0.016701 0.265592 0.413902 0.321813 0.052543 -0.012375 0.000316 0.047689 0.326254 0.256743 0.073219 -0.070464 0.335362 0.302911 0.292185 0.295777 0.299729 0.295614 0.309346 -0.416396 -0.406461 3.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5101 0.2582 0.0004 0.5717 79.9493 -37.8280 -72.0932 -2.3081 -0.0000 0.0000 89.9399 -27.8373 -62.1026 -2.3081 -0.0000 0.0000 38.6725 11.1328 -0.0001 -8.6281 -6.0380 0.0082 -2.2415 0.2489 0.0014 -0.0001 -274.8091 -447.8213 -67.3155 -56.8645 0.0000 9.1788 0.0005 -0.0002 0.0001 -220.5109 -479.7744 -112.0454 0.0001 -0.0005 0.1550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -569.5602656 8.617E-9 8.982E-5 43.777954,2.3931101,-46.1710641,38.6219985,0.2079343,0.0081944 C01 [X(C12H7N2)] 0.1162648 0.1925545 0.0000611 0.000104465 -0.000077325 0.000001802 -0.000082650 0.000077826 -0.000002867 0.000037241 0.000262784 -0.000004897 0.000018163 0.000128751 -0.000001536 -0.000166536 -0.000006548 -0.000008530 0.000140404 -0.000016436 0.000002938 -0.000054223 -0.000121069 0.000003502 0.000208215 0.000120340 -0.000002807 -0.000092833 -0.000198647 -0.000000140 0.000120172 -0.000258009 -0.000000386 -0.000026658 0.000042094 -0.000002909 -0.000045921 -0.000027009 0.000001079 -0.000009125 0.000033482 -0.000000194 0.000008031 -0.000004938 0.000001652 -0.000000472 -0.000005228 -0.000000167 -0.000006924 0.000020485 -0.000001462 -0.000026770 -0.000006096 -0.000000190 0.000010892 0.000009368 0.000000154 0.000003912 0.000007254 -0.000000187 -0.000092870 -0.000234914 0.000009242 -0.000046513 0.000253836 0.000005903 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6834,1.7283,-.0022;.8317,.6829,-.0025;-.4612,.3407,-.0061;-2.4649,-.7692,-.0101;-3.2153,-2.0136,-.0094;-4.6403,-1.9883,-.0143;-5.3178,-.7723,-.0197;-4.5973,.4888,-.0205;-3.1782,.4913,-.0157;-1.1824,1.702,-.012;-.466,2.9346,-.0126;.9439,2.9497,-.0079;2.779,1.6785,.0016;-2.6648,-2.9568,-.0052;-5.1916,-2.928,-.0138;-6.4078,-.7476,-.0234;-5.1417,1.4352,-.0247;-1.0349,3.8646,-.0169;1.5065,3.8862,-.0083;-1.1486,-.8165,-.0055;-2.5019,1.6445,-.0164; Gaussian 16 GINC-BELVIS26 ZGHIDA phenazine-H.a.q3.m1 EM64L-G16RevB.01 57 C1[X(C12H7N2)] 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6834,1.7283,-.0022;.8317,.6829,-.0025;-.4612,.3407,-.0061;-2.4649,-.7692,-.0101;-3.2153,-2.0136,-.0094;-4.6403,-1.9883,-.0143;-5.3178,-.7723,-.0197;-4.5973,.4888,-.0205;-3.1782,.4913,-.0157;-1.1824,1.702,-.012;-.466,2.9346,-.0126;.9439,2.9497,-.0079;2.779,1.6785,.0016;-2.6648,-2.9568,-.0052;-5.1916,-2.928,-.0138;-6.4078,-.7476,-.0234;-5.1417,1.4352,-.0247;-1.0349,3.8646,-.0169;1.5065,3.8862,-.0083;-1.1486,-.8165,-.0055;-2.5019,1.6445,-.0164; phenazine-H.a.q3.m1 Redundant internal coordinates found in file. (old form). Charge = 3 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 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3485 1.4278 1.0968 1.3374 1.5406 1.3459 1.4531 1.4483 1.3172 1.4252 1.0922 1.392 1.0894 1.4525 1.0902 1.4191 1.0918 1.3369 1.4256 1.3208 1.41 1.0903 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 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 10 12 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 11 11 12 12 12 20 21 12 13 13 3 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 109.6356 126.5648 123.7996 143.9966 103.0844 135.537 121.3786 119.4021 119.0379 121.56 120.0786 118.6354 121.286 120.1393 119.3812 120.4794 121.1342 120.4258 118.4401 119.839 120.344 119.817 119.4069 120.106 120.4871 121.9234 115.4135 122.663 120.7777 118.3777 120.8447 120.5823 117.8125 121.6052 118.6549 122.887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 12 13 2 2 13 13 1 1 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 18 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 10 10 11 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 12 3 3 11 19 11 19 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 19 0.0022 -179.9984 -0.0008 179.9991 179.9999 -0.0003 -0.0016 179.9969 -0.0003 179.9994 -179.9991 0.0006 179.9963 -0.0054 0.002 179.9989 -179.9985 -0.0016 -0.0002 179.9987 -179.9998 -0.0009 -179.994 0.0055 -0.0018 179.9989 -179.9986 0.0021 -0.0002 -179.9984 179.9991 0.0009 0.002 -179.9985 -179.9998 -0.0003 -0.0017 179.9994 179.9988 -0.0001 -0.0043 179.9946 0.0011 -179.9999 -179.9986 0.0004 0.0043 -179.996 -0.0005 179.9997 -179.9994 0.0007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00445 0.00834 0.00900 0.01036 0.01259 0.01397 0.01448 0.01949 0.02224 0.02296 0.02431 0.02544 0.02601 0.02742 0.02894 0.02946 0.03005 0.03301 0.04667 0.09091 0.10162 0.11140 0.11446 0.11861 0.12388 0.12487 0.13477 0.13830 0.14412 0.17477 0.17733 0.18409 0.19068 0.19437 0.22002 0.23061 0.26741 0.29479 0.32899 0.33545 0.34095 0.34919 0.35073 0.35400 0.35487 0.35710 0.35738 0.35916 0.36941 0.38579 0.40219 0.44641 0.46417 0.49999 0.50624 0.56860 0.60428 Angle between quadratic step and forces= 22.36 degrees. 1 2 0.00026961 0.00000017 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.54823 2.69808 2.07262 2.52735 2.91129 2.54333 2.74595 2.73693 2.48917 2.69331 2.06399 2.63046 2.05872 2.74485 2.06026 2.68167 2.06319 2.52636 2.69403 2.49593 2.66444 2.06034 2.06464 1.91350 2.20897 2.16071 2.51321 1.79916 2.36557 2.11846 2.08396 2.07760 2.12162 2.09577 2.07058 2.11684 2.09683 2.08360 2.10276 2.11419 2.10183 2.06717 2.09159 2.10040 2.09120 2.08404 2.09624 2.10290 2.12797 2.01435 2.14087 2.10797 2.06608 2.10914 2.10456 2.05622 2.12241 2.07092 2.14478 0.00004 -3.14157 -0.00001 3.14158 3.14159 -0.00000 -0.00003 3.14154 -0.00001 3.14158 -3.14158 0.00001 3.14153 -0.00009 0.00003 3.14157 -3.14157 -0.00003 -0.00000 3.14157 -3.14159 -0.00002 -3.14149 0.00010 -0.00003 3.14157 -3.14157 0.00004 -0.00000 -3.14156 3.14158 0.00002 0.00003 -3.14157 -3.14159 -0.00000 -0.00003 3.14158 3.14157 -0.00000 -0.00008 3.14150 0.00002 -3.14159 -3.14157 0.00001 0.00007 -3.14152 -0.00001 3.14159 -3.14158 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00012 0.00018 0.00004 -0.00004 -0.00003 -0.00014 0.00001 -0.00000 0.00000 0.00012 0.00001 -0.00012 0.00001 0.00013 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00007 0.00007 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00007 -0.00008 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00021 -0.00005 -0.00019 -0.00133 0.00103 0.00062 -0.00007 -0.00030 -0.00082 0.00002 0.00005 0.00001 0.00079 0.00003 -0.00076 0.00002 0.00068 0.00046 0.00017 -0.00023 -0.00001 0.00004 -0.00068 0.00081 -0.00013 0.00049 0.00009 -0.00040 0.00031 -0.00002 -0.00037 0.00039 0.00020 -0.00036 0.00015 -0.00022 0.00021 0.00001 0.00008 0.00025 -0.00032 0.00001 -0.00041 0.00040 -0.00005 0.00027 -0.00022 -0.00001 0.00071 -0.00070 -0.00013 0.00016 -0.00003 0.00025 -0.00026 0.00001 -0.00072 -0.00096 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00009 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00000 0.00002 -0.00010 -0.00010 0.00003 0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00008 0.00009 -0.00002 -0.00000 -0.00002 -0.00001 -0.00007 -0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00021 -0.00005 -0.00019 -0.00133 0.00103 0.00062 -0.00007 -0.00030 -0.00082 0.00002 0.00005 0.00001 0.00079 0.00003 -0.00076 0.00002 0.00068 0.00046 0.00017 -0.00023 -0.00001 0.00004 -0.00068 0.00081 -0.00013 0.00049 0.00009 -0.00040 0.00031 -0.00002 -0.00037 0.00039 0.00020 -0.00036 0.00015 -0.00022 0.00021 0.00001 0.00008 0.00025 -0.00032 0.00001 -0.00041 0.00040 -0.00005 0.00027 -0.00022 -0.00001 0.00071 -0.00070 -0.00013 0.00016 -0.00003 0.00025 -0.00026 0.00001 -0.00072 -0.00096 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00009 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00000 0.00002 -0.00010 -0.00010 0.00003 0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00008 0.00009 -0.00002 -0.00000 -0.00002 -0.00001 -0.00007 -0.00007 0.00001 0.00001 -0.00001 -0.00001 2.54822 2.69828 2.07258 2.52716 2.90996 2.54436 2.74658 2.73686 2.48886 2.69249 2.06401 2.63052 2.05873 2.74563 2.06029 2.68091 2.06320 2.52704 2.69448 2.49610 2.66421 2.06032 2.06468 1.91282 2.20979 2.16058 2.51370 1.79925 2.36516 2.11877 2.08394 2.07723 2.12202 2.09597 2.07022 2.11699 2.09661 2.08381 2.10277 2.11427 2.10207 2.06684 2.09159 2.09999 2.09160 2.08400 2.09651 2.10268 2.12795 2.01506 2.14017 2.10784 2.06624 2.10911 2.10481 2.05595 2.12242 2.07020 2.14382 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 3.14159 0.00000 -0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000040 0.001290 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.584726e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 10 20 5 9 20 6 14 7 15 8 16 9 17 21 11 21 12 18 19 1.3485 1.4278 1.0968 1.3374 1.5406 1.3459 1.4531 1.4483 1.3172 1.4252 1.0922 1.392 1.0894 1.4525 1.0902 1.4191 1.0918 1.3369 1.4256 1.3208 1.41 1.0903 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 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 10 12 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 11 11 12 12 12 20 21 12 13 13 3 10 20 20 9 20 20 6 14 14 7 15 15 8 16 16 9 17 17 8 21 21 11 21 21 12 18 18 11 19 19 4 10 109.6356 126.5648 123.7996 143.9966 103.0844 135.537 121.3786 119.4021 119.0379 121.56 120.0786 118.6354 121.286 120.1393 119.3812 120.4794 121.1342 120.4258 118.4401 119.839 120.344 119.817 119.4069 120.106 120.4871 121.9234 115.4135 122.663 120.7777 118.3777 120.8447 120.5823 117.8125 121.6052 118.6549 122.887 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 12 13 2 2 13 13 1 1 2 2 20 20 2 10 9 9 20 20 5 5 20 20 5 9 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 4 8 3 3 21 21 3 11 10 10 18 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 10 10 11 11 11 2 2 12 12 12 12 3 3 10 10 10 10 20 20 5 5 5 5 9 9 9 9 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 11 11 11 11 21 21 12 12 12 3 3 11 19 11 19 10 20 11 21 11 21 4 4 6 14 6 14 8 21 8 21 3 3 7 15 7 15 8 16 8 16 9 17 9 17 4 21 4 21 10 10 12 18 12 18 9 9 1 19 1 0.0022 -179.9984 -0.0008 179.9991 179.9999 -0.0003 -0.0016 179.9969 -0.0003 -180.0006 -179.9991 0.0006 179.9963 -0.0054 0.002 179.9989 180.0015 -0.0016 -0.0002 -180.0013 -179.9998 -0.0009 180.006 0.0055 -0.0018 179.9989 180.0014 0.0021 -0.0002 180.0016 -180.0009 0.0009 0.002 180.0015 -179.9998 -0.0003 -0.0017 179.9994 -180.0012 -0.0001 -0.0043 -180.0054 0.0011 180.0001 180.0014 0.0004 0.0043 180.004 -0.0005 -180.0003 180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 45 758.6864102655 21 21 21 1.00e+00 60 F 0.000000 1.348466 0.000000 2.554402 1.337415 0.000000 4.842129 3.602238 2.290557 0.000000 6.164354 4.863037 3.623191 1.453096 0.000000 7.335063 6.089202 4.784275 2.493733 1.425236 0.000000 7.434417 6.319350 4.982527 2.852932 2.441548 1.391981 0.000000 6.401802 5.432411 4.138714 2.475829 2.858629 2.477535 1.452510 0.000000 5.016511 4.014446 2.721156 1.448320 2.505097 2.878578 2.484904 1.419077 0.000000 2.865875 2.257206 1.540587 2.784255 4.235398 5.057307 4.819197 3.624009 2.334377 0.000000 2.464734 2.598858 2.593940 4.208797 5.660660 6.454477 6.105875 4.800954 3.650466 1.425618 0.000000 1.427761 2.269537 2.963309 5.044803 6.475542 7.454347 7.284398 6.063009 4.799510 2.465261 1.409962 0.000000 1.096785 2.187109 3.505571 5.787083 7.040151 8.276036 8.459669 7.471631 6.074389 3.961476 3.479665 2.232416 0.000000 6.391970 5.047052 3.965996 2.196724 1.092214 2.200230 3.436706 3.950620 3.486128 4.889034 6.288371 6.921640 7.149910 0.000000 8.303406 7.022680 5.749819 3.477784 2.177548 1.089430 2.159365 3.468146 3.968005 6.124622 7.530014 8.496515 9.205997 2.526979 0.000000 8.461530 7.379444 6.045341 3.942950 3.434316 2.159472 1.090241 2.192428 3.459054 5.771115 6.990238 8.229025 9.501780 4.346406 2.496693 0.000000 6.831445 6.020616 4.806818 3.467699 3.950298 3.460015 2.214519 1.091791 2.178656 3.968380 4.910301 6.271267 7.924539 5.042360 4.363462 2.523342 0.000000 3.457349 3.688877 3.570385 4.849484 6.269546 6.874292 6.312253 4.907753 3.996637 2.167622 1.090283 2.180149 4.396127 7.013479 7.963503 7.080953 4.771591 0.000000 2.165143 3.273646 4.054993 6.119260 7.556663 8.502584 8.262789 6.985566 5.785506 3.464195 2.190045 1.092563 2.548250 8.014176 9.554989 9.171048 7.085681 2.541541 0.000000 3.807349 2.483823 1.345875 1.317210 2.388436 3.683190 4.169526 3.687488 2.414470 2.518735 3.812660 4.308368 4.653038 2.622992 4.561206 5.259704 4.584286 4.682491 5.400433 0.000000 4.186130 3.469486 2.421643 2.413993 3.726957 4.215467 3.710862 2.392923 1.336892 1.320790 2.410251 3.684691 5.281051 4.604205 5.304896 4.580172 2.648146 2.661018 4.592671 2.808531 0.000000 C12H7N2(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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.676,-.8278,0;2.3994,-1.2623,0;1.1219,-.8667,0;-1.1654,-.7449,0;-2.4616,-1.4018,0;-3.6563,-.6246,0;-3.5857,.7656,0;-2.3059,1.4526,0;-1.1016,.702,0;1.2326,.6699,0;2.4936,1.3348,0;3.6968,.5998,0;4.5784,-1.4512,.0001;-2.4951,-2.4935,0;-4.622,-1.1288,.0001;-4.4966,1.3647,.0001;-2.2656,2.5437,0;2.5046,2.4251,0;4.6705,1.0954,.0001;-.0745,-1.4831,-.0001;.0834,1.3209,-.0001; 2.2865281 0.4644036 0.3860045 1 -569.560265623 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=462680080. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.36D-14 1.52D-09 XBig12= 2.94D+03 4.81D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.36D-14 1.52D-09 XBig12= 6.86D+02 4.76D+00. 63 vectors produced by pass 2 Test12= 1.36D-14 1.52D-09 XBig12= 6.52D+00 3.76D-01. 63 vectors produced by pass 3 Test12= 1.36D-14 1.52D-09 XBig12= 2.84D-02 3.11D-02. 63 vectors produced by pass 4 Test12= 1.36D-14 1.52D-09 XBig12= 6.35D-05 1.17D-03. 61 vectors produced by pass 5 Test12= 1.36D-14 1.52D-09 XBig12= 8.06D-08 2.45D-05. 21 vectors produced by pass 6 Test12= 1.36D-14 1.52D-09 XBig12= 8.18D-11 1.36D-06. 3 vectors produced by pass 7 Test12= 1.36D-14 1.52D-09 XBig12= 6.27D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 400 with 66 vectors. Isotropic polarizability for W= 0.000000 168.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3716.200S 2020-01-27T16:34:16.000 -14.89969 -14.89696 -10.81371 -10.78903 -10.78322 -10.76432 -10.75993 -10.75837 -10.75821 -10.74362 -10.73367 -10.72974 -10.72539 -10.71025 -1.51621 -1.44990 -1.39970 -1.35668 -1.28754 -1.28467 -1.25059 -1.21454 -1.16606 -1.12104 -1.10149 -1.08982 -1.05942 -1.01641 -1.00016 -0.98754 -0.96438 -0.95912 -0.95389 -0.94014 -0.90326 -0.88787 -0.88749 -0.87239 -0.87066 -0.86265 -0.82437 -0.82414 -0.77053 -0.76927 -0.76196 -0.69532 -0.63829 -0.61135 -0.53679 -0.51453 -0.47803 -0.45532 -0.36907 -0.34770 -0.33013 -0.31433 -0.30721 -0.29843 -0.29012 -0.26990 -0.26664 -0.25423 -0.24845 -0.23948 -0.21957 -0.20006 -0.19458 -0.19197 -0.15980 -0.13735 -0.12521 -0.11188 -0.05988 -0.04014 -0.02357 -0.01239 0.00064 0.00972 0.02331 0.02858 0.03000 0.04783 0.08215 0.08365 0.09177 0.09311 0.09675 0.10364 0.11188 0.12101 0.12210 0.12837 0.13414 0.14106 0.15507 0.16514 0.17567 0.18021 0.20391 0.23955 0.26576 0.28020 0.31086 0.31717 0.34735 0.34809 0.35589 0.36055 0.36789 0.37963 0.38732 0.39308 0.40798 0.41882 0.43075 0.44823 0.45650 0.48074 0.49477 0.51997 0.55245 0.55506 0.56964 0.59138 0.61607 0.64852 0.66404 0.67635 0.69197 0.70439 0.72866 0.73900 0.75779 0.80495 0.80854 0.82554 0.84306 0.86292 0.87681 0.88921 0.88943 0.89149 0.90950 0.94512 0.96795 0.98634 1.05140 1.05313 1.09419 1.15683 1.19927 1.22222 1.23717 1.24940 1.27083 1.27417 1.27704 1.31300 1.33559 1.34285 1.36013 1.36307 1.37595 1.40382 1.41005 1.41133 1.42922 1.44745 1.48469 1.48609 1.49206 1.49221 1.52762 1.57796 1.60462 1.63293 1.65521 1.66218 1.68204 1.70036 1.74086 1.75152 1.78294 1.80674 1.83568 1.84422 1.89292 1.89306 1.90078 1.91899 1.93832 1.94961 1.95389 1.96789 1.97179 1.99908 2.00866 2.03480 2.04567 2.05087 2.07425 2.07454 2.11224 2.11881 2.12869 2.17678 2.18260 2.19735 2.20496 2.21123 2.24806 2.24908 2.27685 2.32195 2.35907 2.41066 2.52392 2.55105 2.59054 2.62464 2.69617 2.71861 2.76251 2.77274 2.79549 2.84748 2.91867 2.94636 2.98418 3.20142 3.29194 3.52502 3.53694 3.57763 3.62311 3.64318 3.65223 3.73462 3.87560 3.92706 3.94796 3.96659 4.17917 4.22494 4.34016 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 21 C C C C C C C C C C C C H H H H H H H N N 0.016702 0.265591 0.413901 0.321814 0.052545 -0.012373 0.000315 0.047688 0.326254 0.256744 0.073220 -0.070463 0.335362 0.302910 0.292185 0.295777 0.299729 0.295614 0.309346 -0.416397 -0.406463 3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 20 21 C C C C C C C C C C C C N N 0.352064 0.265591 0.413901 0.321814 0.355455 0.279812 0.296092 0.347417 0.326254 0.256744 0.368834 0.238883 -0.416397 -0.406463 3.00000 333.300 -0.170 131.092 0.000 -0.000 41.954 1144.272 -39.024 340.132 0.002 -0.002 68.203 -3.1649 0.0005 0.0006 0.0008 2.0265 3.0033 88.8290 104.9207 193.3363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.8289 104.9207 193.3363 226.8414 242.5041 294.7237 308.4581 345.5901 416.2237 420.9738 440.1639 471.1719 514.8932 568.0397 586.8313 598.2214 603.3361 677.4268 706.8582 757.5767 763.0016 797.0899 805.6299 902.0665 914.1272 929.2796 960.6873 977.0193 983.2365 1012.6217 1027.7690 1040.2046 1041.9500 1112.8800 1133.1155 1195.0648 1210.1491 1257.2449 1302.2207 1320.5531 1331.5108 1392.2987 1404.7876 1416.0818 1448.3838 1489.5973 1515.5194 1527.7646 1563.1940 1708.2640 3108.9505 3159.8333 3177.2203 3179.9687 3190.1891 3190.6691 3199.5419 5.3480 4.1229 5.1765 5.4086 5.0203 2.0841 7.7469 2.7323 7.3259 3.9949 6.0491 3.1364 6.9787 8.5921 8.4224 6.3190 4.9542 8.2538 1.3316 5.5231 1.2856 6.9024 7.0042 7.5584 1.5572 1.5605 3.3073 4.0564 1.4514 2.3343 1.5077 1.4485 1.9941 1.6970 4.9913 1.6013 1.3291 2.2102 2.3536 3.4687 1.6747 2.6522 2.0837 2.9586 2.9174 5.7732 4.8637 6.1344 3.9970 10.5961 1.0925 1.0951 1.0962 1.0965 1.0954 1.0957 1.0990 0.0249 0.0267 0.1140 0.1640 0.1739 0.1067 0.4343 0.1923 0.7478 0.4171 0.6905 0.4102 1.0901 1.6335 1.7089 1.3324 1.0625 2.2317 0.3920 1.8676 0.4410 2.5838 2.6784 3.6238 0.7667 0.7940 1.7984 2.2814 0.8267 1.4103 0.9383 0.9234 1.2755 1.2383 3.7759 1.3475 1.1468 2.0584 2.3515 3.5640 1.7494 3.0292 2.4227 3.4955 3.6059 7.5476 6.5818 8.4360 5.7546 18.2183 6.2214 6.4420 6.5199 6.5327 6.5684 6.5722 6.6288 13.5267 0.0113 1.4801 9.6469 0.0001 0.0018 4.7191 11.8153 7.3888 1.5880 4.7502 0.0172 1.1557 7.9792 12.2272 12.9633 5.7344 15.7769 32.7514 0.3994 87.1861 111.1216 59.3755 24.3729 1.9656 0.8067 70.6002 33.1181 0.4054 1.1283 0.0999 0.2305 26.8579 21.0534 13.7966 22.1530 1.9400 33.5712 7.4489 12.6872 91.9165 379.1806 98.0377 44.5045 138.0785 73.5911 297.5189 7.1845 8.9228 31.1145 343.3390 240.5749 72.6022 30.3369 43.0557 154.5745 161.9334 -0.00 0.00 0.24 -0.00 0.00 0.03 -0.00 -0.00 -0.14 -0.00 -0.00 -0.15 0.00 -0.00 -0.03 0.00 -0.00 0.23 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6834,1.7283,-.0022;.8317,.6829,-.0025;-.4612,.3407,-.0061;-2.4649,-.7692,-.0101;-3.2153,-2.0136,-.0094;-4.6403,-1.9883,-.0143;-5.3178,-.7723,-.0197;-4.5973,.4888,-.0205;-3.1782,.4913,-.0157;-1.1824,1.702,-.012;-.466,2.9346,-.0126;.9439,2.9497,-.0079;2.779,1.6785,.0016;-2.6648,-2.9568,-.0052;-5.1916,-2.928,-.0138;-6.4078,-.7476,-.0234;-5.1417,1.4352,-.0247;-1.0349,3.8646,-.0169;1.5065,3.8862,-.0083;-1.1486,-.8165,-.0055;-2.5019,1.6445,-.0164; Gaussian 16 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C12H7N2)] 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 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;20;21;13;14;15;16;17;18;19/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6834,1.7283,-.0022;.8317,.6829,-.0025;-.4612,.3407,-.0061;-2.4649,-.7692,-.0101;-3.2153,-2.0136,-.0094;-4.6403,-1.9883,-.0143;-5.3178,-.7723,-.0197;-4.5973,.4888,-.0205;-3.1782,.4913,-.0157;-1.1824,1.702,-.012;-.466,2.9346,-.0126;.9439,2.9497,-.0079;2.779,1.6785,.0016;-2.6648,-2.9568,-.0052;-5.1916,-2.928,-.0138;-6.4078,-.7476,-.0234;-5.1417,1.4352,-.0247;-1.0349,3.8646,-.0169;1.5065,3.8862,-.0083;-1.1486,-.8165,-.0055;-2.5019,1.6445,-.0164; chk=phenazine-H.a.q3.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-H.a.q3.m1 Redundant internal coordinates found in file. (old form). 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3.67689 3.68428 3.69542 3.71192 3.72373 3.73696 3.74449 3.77594 3.81176 3.84051 3.84330 3.87883 3.89201 3.91258 3.92943 3.94505 3.94660 3.95957 3.96382 3.98869 3.99563 4.01610 4.02101 4.04243 4.05245 4.05577 4.07458 4.09359 4.10796 4.11720 4.11819 4.14204 4.15887 4.18199 4.19278 4.21816 4.24438 4.24778 4.25329 4.30822 4.36302 4.37819 4.40898 4.42301 4.45251 4.48766 4.49189 4.49797 4.53318 4.56867 4.61403 4.63076 4.65636 4.72185 4.77361 4.86212 4.89143 4.93738 5.02440 5.13031 5.17139 5.21774 5.25211 5.28643 5.31812 5.34746 5.39930 5.45391 5.52025 5.70810 5.74829 5.83587 6.01052 6.11328 6.42015 6.50292 6.53565 6.54746 6.62927 6.63704 6.64745 6.68784 6.68918 6.69677 6.70120 6.72044 6.73525 6.74443 6.82466 6.89767 6.90620 6.93630 6.95398 6.95575 6.95976 6.96537 6.97504 6.98534 7.00321 7.01048 7.02259 7.03282 7.03657 7.06790 7.08450 7.11646 7.12656 7.13264 7.15143 7.19645 7.22308 7.25532 7.30282 7.30853 7.32857 7.38392 7.40148 7.40970 7.45909 7.47624 7.54465 7.60735 7.62706 7.63226 7.66234 7.71441 7.75597 7.77007 7.80673 7.89688 7.92621 7.92767 7.93698 7.94420 7.94652 7.96068 7.96434 7.98579 8.00672 8.04880 8.05073 8.09514 8.14917 8.22497 8.25320 8.26044 8.32071 8.55967 8.75780 8.96375 9.01415 9.16294 9.18407 9.18633 9.26896 9.33197 9.81510 9.88308 9.91643 10.02617 10.15275 10.23774 10.62905 10.71273 10.75788 11.10707 24.16855 24.40596 24.52813 24.74849 24.87341 24.99162 25.07462 25.11621 25.16606 25.29258 25.38319 25.51218 35.75259 35.89233 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 21 C C C C C C C C C C C C H H H H H H H N N -0.312938 1.673842 -0.039960 0.146063 0.766126 -0.042795 -0.004893 0.731009 0.032102 0.104859 0.468327 0.117967 0.143990 0.163570 0.140055 0.155621 0.154875 0.139591 0.149619 -0.862021 -0.825009 3.00000 0.4840 0.1988 0.0004 0.5233 80.7498 -37.5468 -72.1068 -2.4519 -0.0000 0.0000 90.3844 -27.9122 -62.4722 -2.4519 -0.0000 0.0000 37.5519 10.5618 -0.0002 -8.4337 -6.1716 0.0080 -2.1793 0.2203 0.0013 -0.0000 -260.2649 -449.7680 -69.3109 -57.9390 0.0001 7.9771 0.0004 -0.0002 0.0001 -219.0862 -478.8907 -111.9338 0.0000 -0.0005 0.0159 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 ZGHIDA 2020-01-27T00:00:00.000 0 phenazine-H.a.q3.m1 3 1 Version=EM64L-G16RevB.01 State=1-A HF=-569.713068 RMSD=5.186e-09 Dipole=0.1199519,0.1673073,0.0001324 Quadrupole=44.0959164,2.3499754,-46.4458919,38.7488646,0.2096347,0.0080354 PG=C01 [X(C12H7N2)] 0 1.6833837518 1.7283295471 -0.0022466637 0 0.831661128 0.6828969085 -0.0025092135 0 -0.4612179496 0.3406565096 -0.0060811955 0 -2.4649112248 -0.7692295784 -0.0100961794 0 -3.215343423 -2.0135518404 -0.0094254584 0 -4.6403471674 -1.9883132485 -0.0143188083 0 -5.3178254023 -0.7723344439 -0.0197172585 0 -4.5972533205 0.4888393323 -0.0204894039 0 -3.1781863873 0.4912618436 -0.0157247573 0 -1.1823542924 1.7020295541 -0.0119897416 0 -0.4659782605 2.934583986 -0.012634484 0 0.9438949433 2.949651167 -0.0078514996 0 2.7790284647 1.678480718 0.0016230413 0 -2.6647741957 -2.9568373359 -0.0051760234 0 -5.1915735198 -2.9279975472 -0.0137778013 0 -6.4077788181 -0.7475784732 -0.0234479533 0 -5.1417306481 1.435166187 -0.024724937 0 -1.0349393237 3.8646275511 -0.0169322313 0 1.5064954502 3.8862266569 -0.0082845626 0 -1.1485568492 -0.8164707215 -0.0055452064 0 -2.5018826056 1.6444717979 -0.0163846624