Gaussian 16 GINC-BELVIS20 ZGHIDA phenazine.q3.m4 EM64L-G16RevB.01 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 44 47 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C12H8N2)] C1[X(C12H8N2)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 172.1418 3 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008;-2.5436,1.6825,-.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/phenazine.q3.m4.gjf-207850/Gau-28366.inp" -scrdir="/temporal/zghida/phenazine.q3.m4.gjf-207850/" chk=phenazine.q3.m4.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.q3.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.4328 1.3991 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 118.7949 119.5096 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 120.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -0.0041 -179.9353 -179.9538 0.115 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 -0.0189 179.9695 179.9107 -0.1009 0.0089 -179.9202 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 767.9790714047 22 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.01561 0.01660 0.01672 0.01677 0.01693 0.01704 0.01772 0.01935 0.01970 0.01982 0.02051 0.02107 0.02121 0.02124 0.02141 0.02218 0.02305 0.02340 0.04197 0.09217 0.10674 0.14600 0.16000 0.16000 0.16000 0.16000 0.16070 0.17249 0.18315 0.20063 0.22000 0.22574 0.22893 0.24458 0.24713 0.25000 0.28411 0.30904 0.33278 0.33626 0.33630 0.33631 0.33682 0.33682 0.33686 0.35046 0.35768 0.36472 0.36920 0.38655 0.40223 0.41160 0.44998 0.45298 0.45769 0.48976 0.49924 0.51338 0.60086 -2.00145748e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66793 2.65298 2.05911 2.75914 2.06164 2.78177 2.47987 2.75914 2.78178 2.47986 2.66793 2.06164 2.65298 2.05911 2.66803 2.05911 2.75909 2.06163 2.47990 2.75909 2.47990 2.66803 2.06163 2.05911 2.11103 2.07389 2.09826 2.10760 2.11886 2.05673 2.06452 2.17329 2.04538 2.06452 2.17329 2.04538 2.10760 2.05673 2.11886 2.11103 2.07389 2.09826 2.11101 2.09819 2.07399 2.10749 2.11898 2.05672 2.06473 2.04497 2.17349 2.06473 2.04497 2.17349 2.10748 2.05672 2.11898 2.11101 2.09819 2.07399 2.19262 2.19305 -0.00019 3.14144 3.14133 -0.00023 0.00006 -3.14151 -3.14146 0.00015 0.00023 3.14141 -3.14139 -0.00022 -0.00015 3.14133 -3.14136 0.00012 -3.14133 -0.00014 0.00011 -3.14147 3.14130 -0.00028 -0.00010 3.14134 -3.14132 0.00013 -3.14117 0.00002 -0.00011 3.14144 3.14147 -0.00016 0.00010 -3.14154 -3.14145 0.00010 -0.00009 3.14141 3.14155 -0.00014 0.00009 -3.14134 -3.14141 0.00034 -0.00015 3.14129 0.00003 -3.14152 -3.14145 0.00019 0.00003 3.14150 0.00002 -3.14159 3.14157 -0.00005 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00000 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00004 -0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00007 -0.00002 -0.00005 0.00002 -0.00001 0.00008 -0.00005 -0.00001 0.00008 -0.00000 0.00002 -0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00009 -0.00007 0.00016 0.00009 0.00004 -0.00013 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00009 -0.00013 0.00004 -0.00009 -0.00007 0.00016 -0.00002 0.00018 -0.00015 0.00015 0.00000 -0.00015 -0.00016 0.00028 -0.00012 -0.00016 0.00028 -0.00012 0.00015 -0.00015 0.00000 -0.00002 0.00018 -0.00015 -0.00018 -0.00042 0.00006 0.00009 0.00012 0.00016 -0.00002 -0.00007 -0.00009 -0.00013 -0.00009 0.00011 -0.00013 0.00008 0.00010 0.00008 -0.00009 -0.00011 -0.00008 0.00012 -0.00006 -0.00008 0.00014 0.00012 0.00007 0.00008 -0.00012 -0.00011 -0.00022 -0.00001 0.00006 0.00007 0.00008 0.00009 -0.00006 -0.00007 -0.00007 -0.00009 0.00006 0.00013 0.00008 0.00015 -0.00007 -0.00009 -0.00013 -0.00015 0.00012 0.00014 -0.00006 -0.00010 -0.00005 -0.00008 -0.00001 -0.00003 0.00003 0.00008 0.00006 0.00011 0.00004 -0.00008 -0.00002 -0.00006 0.00002 -0.00005 0.00007 -0.00006 -0.00005 0.00007 0.00003 0.00002 -0.00008 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00004 -0.00000 -0.00002 0.00003 -0.00001 -0.00008 -0.00007 0.00015 0.00009 0.00004 -0.00012 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00009 -0.00012 0.00004 -0.00008 -0.00007 0.00015 -0.00003 0.00017 -0.00014 0.00014 0.00001 -0.00015 -0.00015 0.00028 -0.00013 -0.00015 0.00028 -0.00013 0.00014 -0.00015 0.00001 -0.00003 0.00017 -0.00014 -0.00018 -0.00042 0.00007 0.00008 0.00013 0.00014 -0.00003 -0.00008 -0.00009 -0.00014 -0.00011 0.00010 -0.00012 0.00009 0.00012 0.00009 -0.00008 -0.00011 -0.00008 0.00013 -0.00007 -0.00008 0.00014 0.00013 0.00008 0.00009 -0.00012 -0.00011 -0.00023 -0.00002 0.00006 0.00008 0.00008 0.00010 -0.00006 -0.00007 -0.00008 -0.00009 0.00007 0.00012 0.00008 0.00013 -0.00008 -0.00009 -0.00013 -0.00014 0.00013 0.00014 -0.00008 -0.00010 -0.00005 -0.00007 -0.00002 -0.00005 0.00004 0.00008 0.00005 0.00010 2.66796 2.65290 2.05909 2.75908 2.06166 2.78173 2.47994 2.75908 2.78173 2.47994 2.66796 2.06166 2.65290 2.05909 2.66801 2.05910 2.75913 2.06166 2.47990 2.75913 2.47990 2.66801 2.06166 2.05910 2.11095 2.07383 2.09841 2.10768 2.11890 2.05661 2.06456 2.17323 2.04540 2.06456 2.17323 2.04540 2.10768 2.05661 2.11890 2.11095 2.07383 2.09841 2.11098 2.09836 2.07385 2.10763 2.11899 2.05657 2.06458 2.04525 2.17335 2.06458 2.04525 2.17335 2.10763 2.05657 2.11899 2.11098 2.09836 2.07385 2.19244 2.19263 -0.00012 3.14152 3.14146 -0.00009 0.00003 -3.14159 -3.14155 0.00001 0.00012 3.14152 -3.14152 -0.00012 -0.00003 3.14142 -3.14144 0.00001 -3.14141 -0.00001 0.00005 -3.14155 3.14144 -0.00016 -0.00003 3.14143 -3.14144 0.00002 -3.14140 -0.00000 -0.00005 3.14152 3.14155 -0.00006 0.00004 3.14157 -3.14154 0.00000 -0.00002 3.14154 -3.14156 -0.00000 0.00001 -3.14143 -3.14154 0.00020 -0.00002 3.14143 -0.00006 3.14157 -3.14150 0.00013 0.00001 3.14145 0.00006 -3.14150 -3.14157 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.000424 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.557253e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.4118 1.4039 1.0896 1.4601 1.091 1.4721 1.3123 1.4601 1.4721 1.3123 1.4118 1.091 1.4039 1.0896 1.4119 1.0896 1.46 1.091 1.3123 1.46 1.3123 1.4119 1.091 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.9533 118.8253 120.2214 120.7564 121.4017 117.8419 118.2882 124.5202 117.1915 118.2882 124.5203 117.1915 120.7564 117.8419 121.4017 120.9533 118.8253 120.2214 120.952 120.2172 118.8308 120.75 121.4086 117.8414 118.3002 117.1681 124.5317 118.3003 117.1682 124.5316 120.75 117.8414 121.4086 120.9519 120.2172 118.8308 125.6281 125.6526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 -0.011 179.9912 179.9849 -0.013 0.0035 -179.9955 -179.9923 0.0088 0.0135 179.9898 -179.9886 -0.0123 -0.0087 179.985 -179.9868 0.0069 -179.9847 -0.0081 0.0066 -179.993 179.9833 -0.0163 -0.0059 179.9856 -179.9843 0.0072 -179.9757 0.0012 -0.0064 179.9911 179.9932 -0.0094 0.0055 180.003 -179.9919 0.0056 -0.005 179.9897 -180.0025 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3.58576 3.63818 3.65333 3.65544 3.72697 3.89285 3.94202 3.94427 3.96259 4.23069 4.25633 4.34673 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1163 0.9932 0.0036 -0.0399 -0.0083 0.9992 0.9924 0.116 0.0406 -0.0083 0.0038 0.0045 -1.109 0.509 0.6 -0.396 0.182 0.214 -0.37 0.17 0.2 1 C 13 0.5887 0.8084 -1.0E-4 0.8084 -0.5887 2.0E-4 -1.0E-4 2.0E-4 1.0 -0.2846 -0.2009 0.4855 -38.188 -26.958 65.146 -13.627 -9.619 23.246 -12.738 -8.992 21.73 2 C 13 0.9738 -0.2275 -5.0E-4 3.0E-4 -9.0E-4 1.0 0.2275 0.9738 9.0E-4 -0.0727 -0.0523 0.1251 -9.761 -7.024 16.785 -3.483 -2.506 5.989 -3.256 -2.343 5.599 3 C 13 0.9738 0.2275 -3.0E-4 0.0 9.0E-4 1.0 -0.2275 0.9738 -9.0E-4 -0.0727 -0.0523 0.1251 -9.761 -7.024 16.785 -3.483 -2.506 5.989 -3.256 -2.343 5.599 4 C 13 -0.5887 0.8083 -0.0 0.8083 0.5887 2.0E-4 -2.0E-4 -1.0E-4 1.0 -0.2846 -0.2009 0.4855 -38.189 -26.958 65.146 -13.627 -9.619 23.246 -12.738 -8.992 21.73 5 C 13 0.1163 0.9932 -0.0039 -0.0379 0.0083 0.9992 0.9925 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0.0309 0.9995 -0.0018 3.0E-4 0.0018 1.0 0.9995 -0.0309 -3.0E-4 -0.0092 -0.0077 0.0169 -4.902 -4.096 8.998 -1.749 -1.462 3.211 -1.635 -1.366 3.001 13 H 1 0.9984 0.0561 2.0E-4 -2.0E-4 2.0E-4 1.0 -0.0561 0.9984 -2.0E-4 -0.0273 -0.0136 0.0409 -14.55 -7.264 21.814 -5.192 -2.592 7.784 -4.853 -2.423 7.276 14 H 1 0.9984 -0.0561 4.0E-4 -4.0E-4 -1.0E-4 1.0 0.0561 0.9984 1.0E-4 -0.0273 -0.0136 0.0409 -14.55 -7.264 21.814 -5.192 -2.592 7.784 -4.853 -2.423 7.276 15 H 1 -0.0309 0.9995 0.0014 1.0E-4 -0.0014 1.0 0.9995 0.0309 -1.0E-4 -0.0092 -0.0077 0.0169 -4.902 -4.096 8.998 -1.749 -1.462 3.211 -1.635 -1.366 3.001 16 H 1 0.0307 0.9995 -0.0011 -1.0E-4 0.0011 1.0 0.9995 -0.0307 1.0E-4 -0.0092 -0.0077 0.0169 -4.902 -4.096 8.999 -1.749 -1.462 3.211 -1.635 -1.366 3.002 17 H 1 0.9984 0.0561 4.0E-4 -3.0E-4 -2.0E-4 1.0 -0.0561 0.9984 2.0E-4 -0.0273 -0.0136 0.0409 -14.548 -7.266 21.814 -5.191 -2.593 7.784 -4.853 -2.424 7.276 18 H 1 0.9984 -0.0561 1.0E-4 -1.0E-4 0.0 1.0 0.0561 0.9984 -0.0 -0.0273 -0.0136 0.0409 -14.548 -7.266 21.814 -5.191 -2.593 7.784 -4.853 -2.424 7.276 19 H 1 -0.0307 0.9995 0.0015 2.0E-4 -0.0015 1.0 0.9995 0.0307 -1.0E-4 -0.0092 -0.0077 0.0169 -4.902 -4.096 8.999 -1.749 -1.462 3.211 -1.635 -1.366 3.002 20 H 1 1.0 0.0 -4.0E-4 4.0E-4 0.0 1.0 -0.0 1.0 -0.0 -0.4909 -0.1712 0.6621 -18.934 -6.601 25.536 -6.756 -2.356 9.112 -6.316 -2.202 8.518 21 N 14 0.0000 -0.0023 0.0004 0.0023 70.3234 -33.6969 -72.7581 0.0000 0.0006 0.0000 82.3672 -21.6530 -60.7142 0.0000 0.0006 0.0000 0.0002 -0.0124 -0.0002 0.0000 -0.0076 0.0168 0.0000 0.0002 -0.0002 -0.0007 -514.3185 -428.2487 -67.7452 0.0001 0.0315 0.0000 0.0009 0.0005 0.0001 -235.2980 -491.7069 -117.9386 0.0003 0.0013 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -570.2288355 3.799809 0. 3.750863 8.832E-9 2.034E-5 41.3749105,3.7638287,-45.1387393,33.7874304,0.2191412,-0.0085463 C01 [X(C12H8N2)] -0.0004547 0.000765 0.0001526 0.000010732 0.000043300 0.000006933 -0.000003703 -0.000015605 0.000004799 0.000022778 0.000015632 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.7241,-.0016;1.0059,.4845,-.0008;-.4531,.4296,-.0057;-2.4657,-.7536,-.0102;-3.2233,-2.0017,-.0094;-4.6351,-1.9894,-.0143;-5.3466,-.7792,-.0199;-4.6709,.4605,-.021;-3.2119,.5154,-.0161;-1.199,1.6987,-.0118;-.4414,2.9468,-.0124;.9704,2.9344,-.0073;2.7714,1.7284,.0024;1.5514,-.4603,.0035;-2.663,-2.9378,-.0048;-5.1687,-2.9394,-.0136;-6.4362,-.7837,-.0236;-5.2163,1.4053,-.0256;-1.0017,3.8829,-.0169;1.5042,3.8843,-.008;-1.1556,-.6788,-.0055;-2.5091,1.6237,-.0165; Gaussian 16 GINC-BELVIS20 ZGHIDA phenazine.q3.m4 EM64L-G16RevB.01 60 C1[X(C12H8N2)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.7241,-.0016;1.0059,.4845,-.0008;-.4531,.4296,-.0057;-2.4657,-.7536,-.0102;-3.2233,-2.0017,-.0094;-4.6351,-1.9894,-.0143;-5.3466,-.7792,-.0199;-4.6709,.4605,-.021;-3.2119,.5154,-.0161;-1.199,1.6987,-.0118;-.4414,2.9468,-.0124;.9704,2.9344,-.0073;2.7714,1.7284,.0024;1.5514,-.4603,.0035;-2.663,-2.9378,-.0048;-5.1687,-2.9394,-.0136;-6.4362,-.7837,-.0236;-5.2163,1.4053,-.0256;-1.0017,3.8829,-.0169;1.5042,3.8843,-.008;-1.1556,-.6788,-.0055;-2.5091,1.6237,-.0165; phenazine.q3.m4 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.4118 1.4039 1.0896 1.4601 1.091 1.4721 1.3123 1.4601 1.4721 1.3123 1.4118 1.091 1.4039 1.0896 1.4119 1.0896 1.46 1.091 1.3123 1.46 1.3123 1.4119 1.091 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.9533 118.8253 120.2214 120.7564 121.4017 117.8419 118.2882 124.5202 117.1915 118.2882 124.5203 117.1915 120.7564 117.8419 121.4017 120.9533 118.8253 120.2214 120.952 120.2172 118.8308 120.75 121.4086 117.8414 118.3002 117.1681 124.5317 118.3003 117.1682 124.5316 120.75 117.8414 121.4086 120.9519 120.2172 118.8308 125.6281 125.6526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 20 -0.011 179.9912 179.9849 -0.013 0.0035 -179.9955 -179.9923 0.0088 0.0135 179.9898 -179.9886 -0.0123 -0.0087 179.985 -179.9868 0.0069 -179.9847 -0.0081 0.0066 -179.993 179.9833 -0.0163 -0.0059 179.9856 -179.9843 0.0072 -179.9757 0.0012 -0.0064 179.9911 179.9932 -0.0094 0.0055 -179.997 -179.9919 0.0056 -0.005 179.9897 179.9975 -0.0079 0.0052 -179.9856 -179.9896 0.0196 -0.0084 179.9825 0.0016 -179.9957 -179.9916 0.0111 0.0015 179.9947 0.0012 -179.9998 179.9985 -0.0026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00459 0.00813 0.00823 0.00850 0.00859 0.01186 0.01358 0.01860 0.01975 0.02217 0.02346 0.02352 0.02502 0.02556 0.02565 0.02590 0.02642 0.02729 0.02800 0.07846 0.11068 0.11386 0.11503 0.11572 0.12278 0.12443 0.12449 0.12458 0.13820 0.16705 0.17103 0.17747 0.17939 0.18074 0.18191 0.18562 0.19164 0.20019 0.26718 0.28949 0.29378 0.30375 0.32460 0.34030 0.35487 0.35490 0.35509 0.35537 0.35781 0.35783 0.35788 0.35828 0.39280 0.41501 0.42639 0.45114 0.46170 0.49114 0.56312 0.63245 Angle between quadratic step and forces= 57.00 degrees. 1 2 0.00014932 0.00000003 0.00000002 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 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66793 2.65298 2.05911 2.75914 2.06164 2.78177 2.47987 2.75914 2.78178 2.47986 2.66793 2.06164 2.65298 2.05911 2.66803 2.05911 2.75909 2.06163 2.47990 2.75909 2.47990 2.66803 2.06163 2.05911 2.11103 2.07389 2.09826 2.10760 2.11886 2.05673 2.06452 2.17329 2.04538 2.06452 2.17329 2.04538 2.10760 2.05673 2.11886 2.11103 2.07389 2.09826 2.11101 2.09819 2.07399 2.10749 2.11898 2.05672 2.06473 2.04497 2.17349 2.06473 2.04497 2.17349 2.10748 2.05672 2.11898 2.11101 2.09819 2.07399 2.19262 2.19305 -0.00019 3.14144 3.14133 -0.00023 0.00006 -3.14151 -3.14146 0.00015 0.00023 3.14141 -3.14139 -0.00022 -0.00015 3.14133 -3.14136 0.00012 -3.14133 -0.00014 0.00011 -3.14147 3.14130 -0.00028 -0.00010 3.14134 -3.14132 0.00013 -3.14117 0.00002 -0.00011 3.14144 3.14147 -0.00016 0.00010 -3.14154 -3.14145 0.00010 -0.00009 3.14141 3.14155 -0.00014 0.00009 -3.14134 -3.14141 0.00034 -0.00015 3.14129 0.00003 -3.14152 -3.14145 0.00019 0.00003 3.14150 0.00002 -3.14159 3.14157 -0.00005 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00005 -0.00000 -0.00003 0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00010 0.00000 -0.00005 -0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00006 -0.00004 0.00010 0.00003 0.00005 -0.00008 0.00007 0.00005 -0.00011 0.00007 0.00005 -0.00011 0.00003 -0.00008 0.00005 -0.00006 -0.00004 0.00010 -0.00003 0.00017 -0.00014 0.00014 -0.00007 -0.00007 -0.00014 0.00030 -0.00015 -0.00014 0.00029 -0.00015 0.00014 -0.00007 -0.00007 -0.00003 0.00017 -0.00014 0.00003 -0.00040 0.00019 0.00015 0.00026 0.00023 -0.00006 -0.00008 -0.00013 -0.00015 -0.00023 0.00018 -0.00020 0.00021 0.00015 0.00026 -0.00023 -0.00012 -0.00027 0.00014 -0.00011 -0.00012 0.00029 0.00028 0.00010 0.00025 -0.00027 -0.00013 -0.00042 -0.00002 0.00011 0.00015 0.00012 0.00016 -0.00010 -0.00005 -0.00014 -0.00010 0.00009 0.00018 0.00004 0.00014 -0.00009 -0.00025 -0.00018 -0.00034 0.00015 0.00030 -0.00003 -0.00007 -0.00015 -0.00019 -0.00003 0.00009 -0.00002 -0.00000 0.00003 0.00005 0.00010 -0.00005 -0.00000 -0.00003 0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00010 0.00000 -0.00005 -0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00006 -0.00004 0.00010 0.00003 0.00005 -0.00008 0.00007 0.00005 -0.00011 0.00007 0.00005 -0.00011 0.00003 -0.00008 0.00005 -0.00006 -0.00004 0.00010 -0.00003 0.00017 -0.00014 0.00014 -0.00007 -0.00007 -0.00014 0.00030 -0.00015 -0.00014 0.00029 -0.00015 0.00014 -0.00007 -0.00007 -0.00003 0.00017 -0.00014 0.00003 -0.00040 0.00019 0.00015 0.00026 0.00023 -0.00006 -0.00008 -0.00013 -0.00015 -0.00023 0.00018 -0.00020 0.00021 0.00015 0.00026 -0.00023 -0.00012 -0.00027 0.00014 -0.00011 -0.00012 0.00029 0.00028 0.00010 0.00025 -0.00027 -0.00013 -0.00042 -0.00002 0.00011 0.00015 0.00012 0.00016 -0.00010 -0.00005 -0.00014 -0.00010 0.00009 0.00018 0.00004 0.00014 -0.00009 -0.00025 -0.00018 -0.00034 0.00015 0.00030 -0.00003 -0.00007 -0.00015 -0.00019 -0.00003 0.00009 -0.00002 -0.00000 0.00003 0.00005 2.66803 2.65293 2.05911 2.75911 2.06164 2.78177 2.47990 2.75911 2.78177 2.47990 2.66803 2.06164 2.65293 2.05911 2.66803 2.05911 2.75911 2.06164 2.47990 2.75911 2.47990 2.66803 2.06165 2.05911 2.11098 2.07385 2.09836 2.10762 2.11891 2.05665 2.06459 2.17334 2.04526 2.06459 2.17334 2.04526 2.10762 2.05665 2.11891 2.11098 2.07385 2.09836 2.11098 2.09836 2.07385 2.10762 2.11891 2.05665 2.06459 2.04526 2.17333 2.06459 2.04526 2.17333 2.10762 2.05665 2.11891 2.11098 2.09836 2.07385 2.19266 2.19266 -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 -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| 0.000057 0.000012 0.000583 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.725656e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 2 12 13 3 14 10 21 5 9 21 6 15 7 16 8 17 9 18 22 11 22 12 19 20 1.4118 1.4039 1.0896 1.4601 1.091 1.4721 1.3123 1.4601 1.4721 1.3123 1.4118 1.091 1.4039 1.0896 1.4119 1.0896 1.46 1.091 1.3123 1.46 1.3123 1.4119 1.091 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 12 1 1 3 2 2 10 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 3 3 11 10 10 12 1 1 11 3 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 12 13 13 3 14 14 10 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 18 18 8 22 22 11 22 22 12 19 19 11 20 20 4 10 120.9533 118.8253 120.2214 120.7564 121.4017 117.8419 118.2882 124.5202 117.1915 118.2882 124.5203 117.1915 120.7564 117.8419 121.4017 120.9533 118.8253 120.2214 120.952 120.2172 118.8308 120.75 121.4086 117.8414 118.3002 117.1681 124.5317 118.3003 117.1682 124.5316 120.75 117.8414 121.4086 120.9519 120.2172 118.8308 125.6281 125.6526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 12 12 13 13 2 2 13 13 1 1 14 14 2 2 21 21 2 10 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18 4 8 3 3 22 22 3 11 10 10 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 2 2 2 2 12 12 12 12 3 3 3 3 10 10 10 10 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 22 22 11 11 11 11 22 22 12 12 12 3 14 3 14 11 20 11 20 10 21 10 21 11 22 11 22 4 4 6 15 6 15 8 22 8 22 3 3 7 16 7 16 8 17 8 17 9 18 9 18 4 22 4 22 10 10 12 19 12 19 9 9 1 20 1 -0.011 179.9912 179.9849 -0.013 0.0035 -179.9955 -179.9923 0.0088 0.0135 179.9898 -179.9886 -0.0123 -0.0087 179.985 -179.9868 0.0069 -179.9847 -0.0081 0.0066 -179.993 179.9833 -0.0163 -0.0059 179.9856 -179.9843 0.0072 -179.9757 0.0012 -0.0064 179.9911 179.9932 -0.0094 0.0055 180.003 -179.9919 0.0056 -0.005 -180.0103 -180.0025 -0.0079 0.0052 -179.9856 180.0104 0.0196 -0.0084 179.9825 0.0016 180.0043 -179.9916 0.0111 0.0015 179.9947 0.0012 -179.9998 -180.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 250 A 250 A 250 448 250 47 44 770.2641304952 22 22 22 1.00e+00 60 F 0.000000 1.411807 0.000000 2.496661 1.460076 0.000000 4.831185 3.685830 2.334635 0.000000 6.159648 4.905914 3.685831 1.460076 0.000000 7.327496 6.159648 4.831185 2.496662 1.411807 0.000000 7.460854 6.477027 5.040593 2.880999 2.450100 1.403896 0.000000 6.477097 5.676872 4.217891 2.517258 2.856190 2.450131 1.411860 0.000000 5.040689 4.217918 2.760096 1.472055 2.517124 2.880872 2.496604 1.460048 0.000000 2.880871 2.517122 1.472052 2.760096 4.217918 5.040689 4.831413 3.686078 2.334922 0.000000 2.450132 2.856190 2.517256 4.217891 5.676871 6.477096 6.159854 4.906129 3.686077 1.460048 0.000000 1.403897 2.450101 2.880998 5.040593 6.477027 7.460854 7.327663 6.159855 4.831413 2.496604 1.411861 0.000000 1.089632 2.159607 3.476220 5.795453 7.060442 8.287172 8.496449 7.549497 6.104968 3.970494 3.436127 2.167529 0.000000 2.188257 1.090975 2.193156 4.027812 5.017350 6.372632 6.905374 6.290036 4.862162 3.496550 3.947140 3.444038 2.505709 0.000000 6.372632 5.017350 4.027813 2.193155 1.090975 2.188257 3.444038 3.947141 3.496551 4.862160 6.290035 6.905374 7.162822 4.888706 0.000000 8.287172 7.060442 5.795453 3.476221 2.159607 1.089632 2.167529 3.436127 3.970495 6.104967 7.549496 8.496449 9.210504 7.162823 2.505710 0.000000 8.496513 7.549460 6.104910 3.970626 3.436062 2.167487 1.089635 2.159717 3.476221 5.795758 7.060749 8.287435 9.544142 7.994177 4.344829 2.500747 0.000000 6.905435 6.290009 4.862113 3.496631 3.947131 3.444106 2.188371 1.090966 2.193117 4.028013 5.017532 6.372829 7.994228 7.020137 5.038063 4.344966 2.505963 0.000000 3.444107 3.947131 3.496629 4.862113 6.290008 6.905434 6.372828 5.017532 4.028011 2.193117 1.090966 2.188371 4.344966 5.038062 7.020136 7.994227 7.163146 4.888868 0.000000 2.167487 3.436062 3.970625 6.104910 7.549460 8.496513 8.287435 7.060749 5.795758 3.476221 2.159717 1.089635 2.500747 4.344829 7.994176 9.544142 9.210887 7.163147 2.505964 0.000000 3.718125 2.454701 1.312289 1.312288 2.454701 3.718125 4.192245 3.695331 2.377928 2.377927 3.695331 4.192245 4.606037 2.715771 2.715770 4.606037 5.281711 4.564353 4.564352 5.281711 0.000000 4.192122 3.695074 2.377646 2.377647 3.695073 4.192121 3.718190 2.454818 1.312304 1.312306 2.454817 3.718190 5.281581 4.564107 4.564107 5.281580 4.606230 2.715948 2.715948 4.606231 2.670928 0.000000 C12H8N2(3+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-3.6637,.702,.0001;-2.453,1.4281,0;-1.1673,.736,.0001;1.1673,.736,-.0003;2.453,1.4281,0;3.6637,.702,.0001;3.6638,-.7019,.0002;2.4531,-1.4281,0;1.1675,-.7361,-.0002;-1.1675,-.7361,.0001;-2.4531,-1.4281,0;-3.6638,-.7019,0;-4.6053,1.2505,.0002;-2.4444,2.519,-.0001;2.4444,2.519,0;4.6053,1.2505,.0002;4.6054,-1.2503,.0004;2.4444,-2.5191,-.0001;-2.4444,-2.5191,0;-4.6054,-1.2503,0;0,1.3355,-.0001;0,-1.3354,-.0001; 2.2032435 0.4560557 0.3778446 1 -570.228835485 3.7998 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=993063659. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.70D-14 1.45D-09 XBig12= 1.18D+03 2.26D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.70D-14 1.45D-09 XBig12= 5.38D+02 4.35D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 2.92D+01 1.96D+00. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 4.80D-01 1.38D-01. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 1.68D-03 6.76D-03. 66 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 2.31D-05 6.09D-04. 61 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 9.16D-08 4.37D-05. 31 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 2.74D-10 1.81D-06. 3 vectors produced by pass 8 Test12= 2.70D-14 1.45D-09 XBig12= 8.86D-13 1.05D-07. 1 vectors produced by pass 9 Test12= 2.70D-14 1.45D-09 XBig12= 2.74D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.35D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 150.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.835 -0.000 153.210 0.002 -0.000 41.886 461.249 0.000 382.459 0.000 -0.000 67.696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 -0.00793 0.06632 -0.03154 -0.03154 0.06632 -0.00793 -0.00794 0.06634 -0.03161 -0.03161 0.06634 -0.00794 0.00021 -0.00299 -0.00299 0.00021 0.00021 -0.00299 -0.00299 0.00021 0.18666 0.18692 -2.97296 24.85253 -11.81994 -11.82006 24.85257 -2.97294 -2.97355 24.86114 -11.84668 -11.84656 24.86110 -2.97352 0.31697 -4.44875 -4.44866 0.31696 0.31790 -4.45789 -4.45799 0.31787 20.10321 20.13180 -1.06082 8.86800 -4.21765 -4.21769 8.86801 -1.06082 -1.06104 8.87107 -4.22719 -4.22715 8.87106 -1.06103 0.11310 -1.58742 -1.58739 0.11310 0.11343 -1.59069 -1.59072 0.11342 7.17332 7.18353 -0.99167 8.28991 -3.94271 -3.94275 8.28992 -0.99167 -0.99187 8.29278 -3.95163 -3.95159 8.29277 -0.99186 0.10573 -1.48394 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.2604 109.2379 158.2578 216.3239 237.4296 239.6729 302.6854 379.3884 407.5528 420.6389 421.1807 494.0189 510.5068 530.4611 563.1609 624.1317 632.9399 668.3443 702.2084 713.8641 729.2336 739.9539 779.0059 872.1845 876.5663 899.0556 966.5351 968.1199 1017.2853 1026.7052 1030.5878 1033.1883 1034.0827 1035.5221 1052.8272 1121.0129 1182.8738 1210.7935 1236.3842 1314.7570 1324.7730 1348.2792 1368.6623 1381.8549 1419.1440 1428.3301 1436.9712 1454.8205 1486.0125 1562.2400 1572.5524 1592.1788 3177.7195 3177.9276 3178.7873 3180.5822 3190.8650 3190.9396 3197.9150 3199.1559 5.2386 3.4855 8.1344 4.9469 2.5617 5.1028 2.6763 2.4314 6.6958 5.3000 2.2774 8.9545 7.0978 6.9742 7.2104 7.3617 4.4853 5.5737 8.9055 1.1688 8.0783 1.2606 6.6823 1.7190 1.6302 6.7682 1.4599 1.4443 2.8704 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -570.2288355 3.799809 0. 3.750863 7.338E-9 2.03E-5 0.1627059 0.1731962 41.3749064,3.7638296,-45.138736,33.7874252,0.2191411,-0.0085463 C01 [X(C12H8N2)] -0.0004514 0.0007517 0.0001532 0.4306035 -0.0611349 0.0013217 -0.2152702 -0.9013349 0.0018571 0.0017456 0.0024051 0.102443 0.2756764 0.4989166 -0.0008562 -0.2063456 0.8429341 -0.002541 0.0008829 0.0000619 0.153515 0.3516453 -0.5737226 0.0020358 -0.8261537 -0.1953724 -0.0018963 0.0027026 -0.0010741 0.1956096 -0.6608568 -0.2625922 -0.0023691 -0.0101653 0.8171427 -0.0017087 -0.0029969 -0.0026034 0.1955932 0.833084 -0.5165919 0.0037561 0.1886639 0.2855226 0.0003396 0.0018847 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;21;22;13;14;15;16;17;18;19;20/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6817,1.7241,-.0016;1.0059,.4845,-.0008;-.4531,.4296,-.0057;-2.4657,-.7536,-.0102;-3.2233,-2.0017,-.0094;-4.6351,-1.9894,-.0143;-5.3466,-.7792,-.0199;-4.6709,.4605,-.021;-3.2119,.5154,-.0161;-1.199,1.6987,-.0118;-.4414,2.9468,-.0124;.9704,2.9344,-.0073;2.7714,1.7284,.0024;1.5514,-.4603,.0035;-2.663,-2.9378,-.0048;-5.1687,-2.9394,-.0136;-6.4362,-.7837,-.0236;-5.2163,1.4053,-.0256;-1.0017,3.8829,-.0169;1.5042,3.8843,-.008;-1.1556,-.6788,-.0055;-2.5091,1.6237,-.0165; chk=phenazine.q3.m4.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 phenazine.q3.m4 Redundant internal coordinates found in file. (old form). 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0.008 -1.342 0.27 1.072 -0.479 0.096 0.382 -0.447 0.09 0.358 12 C 13 0.0397 0.9992 -0.0016 4.0E-4 0.0016 1.0 0.9992 -0.0397 -3.0E-4 -0.0093 -0.0075 0.0168 -4.962 -3.985 8.947 -1.771 -1.422 3.193 -1.655 -1.329 2.984 13 H 1 0.9987 0.051 2.0E-4 -2.0E-4 2.0E-4 1.0 -0.051 0.9987 -2.0E-4 -0.028 -0.0127 0.0408 -14.962 -6.799 21.761 -5.339 -2.426 7.765 -4.991 -2.268 7.259 14 H 1 0.9987 -0.051 3.0E-4 -3.0E-4 -1.0E-4 1.0 0.051 0.9987 1.0E-4 -0.028 -0.0127 0.0408 -14.962 -6.799 21.761 -5.339 -2.426 7.765 -4.991 -2.268 7.259 15 H 1 -0.0397 0.9992 0.0013 2.0E-4 -0.0013 1.0 0.9992 0.0397 -1.0E-4 -0.0093 -0.0075 0.0168 -4.962 -3.985 8.947 -1.771 -1.422 3.193 -1.655 -1.329 2.985 16 H 1 0.0395 0.9992 -0.001 -1.0E-4 0.001 1.0 0.9992 -0.0395 1.0E-4 -0.0093 -0.0075 0.0168 -4.963 -3.985 8.948 -1.771 -1.422 3.193 -1.655 -1.329 2.985 17 H 1 0.9987 0.051 4.0E-4 -3.0E-4 -2.0E-4 1.0 -0.051 0.9987 2.0E-4 -0.028 -0.0127 0.0408 -14.961 -6.801 21.761 -5.338 -2.427 7.765 -4.99 -2.268 7.259 18 H 1 0.9987 -0.051 1.0E-4 -1.0E-4 0.0 1.0 0.051 0.9987 -0.0 -0.028 -0.0127 0.0408 -14.961 -6.801 21.761 -5.338 -2.427 7.765 -4.99 -2.268 7.259 19 H 1 -0.0395 0.9992 0.0014 2.0E-4 -0.0014 1.0 0.9992 0.0395 -1.0E-4 -0.0093 -0.0075 0.0168 -4.963 -3.985 8.948 -1.771 -1.422 3.193 -1.655 -1.329 2.985 20 H 1 1.0 0.0 -4.0E-4 4.0E-4 0.0 1.0 -0.0 1.0 -0.0 -0.5361 -0.1928 0.7289 -20.675 -7.436 28.111 -7.378 -2.653 10.031 -6.897 -2.48 9.377 21 N 14 0.0000 -0.0023 0.0004 0.0024 71.0852 -33.3610 -72.7469 0.0000 0.0007 0.0000 82.7594 -21.6868 -61.0727 0.0000 0.0007 0.0000 0.0002 -0.0132 -0.0003 0.0000 -0.0078 0.0169 0.0000 0.0000 -0.0003 -0.0007 -500.2664 -429.5148 -69.6792 0.0001 0.0323 -0.0000 0.0008 0.0005 0.0001 -234.2199 -491.3491 -117.3849 0.0001 0.0012 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS20 ZGHIDA 2020-02-17T00:00:00.000 0 phenazine.q3.m4 3 4 Version=EM64L-G16RevB.01 State=4-A HF=-570.380178 S2=3.799185 S2-1=0. S2A=3.75086 RMSD=5.448e-09 Dipole=-0.0004771,0.0007883,0.0001476 Quadrupole=41.5851567,3.8200536,-45.4052102,33.9257942,0.2204545,-0.0089037 PG=C01 [X(C12H8N2)] 0 1.6817434634 1.7240790712 -0.00158715 0 1.0059148992 0.4845416724 -0.0008010442 0 -0.4531193454 0.4296054523 -0.0057163913 0 -2.4657365444 -0.7535576123 -0.0101853572 0 -3.2233268376 -2.0017077453 -0.0093606765 0 -4.635071423 -1.9893935939 -0.0142754343 0 -5.3466052297 -0.779182102 -0.0199404567 0 -4.6708699107 0.4604671135 -0.0210023832 0 -3.2118629547 0.5153810542 -0.0161170872 0 -1.198997022 1.6986861035 -0.0118060917 0 -0.4414429934 2.9468251434 -0.0124221155 0 0.9703537439 2.9343754308 -0.0073351509 0 2.7713600447 1.7283638149 0.0024287767 0 1.5513614743 -0.4602841075 0.0035072854 0 -2.6630462224 -2.9378121299 -0.004833287 0 -5.1687397295 -2.9393917735 -0.0136475175 0 -6.4362250978 -0.7836750569 -0.0236473171 0 -5.2162879456 1.4052976126 -0.0255590099 0 -1.0017417147 3.8829083301 -0.0168788115 0 1.5042057894 3.8842738911 -0.0079539096 0 -1.1555859853 -0.6788362142 -0.0055461327 0 -2.5091497458 1.6236843931 -0.0164547382