Gaussian 16 GINC-FLEROVIO ZGHIDA acridine-H2.d4.q2.m1 EM64L-G16RevB.01 30-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(C13H7N)] C1[X(C13H7N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/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;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.d4.q2.m1.gjf-175902/Gau-14164.inp" -scrdir="/temporal/zghida/acridine-H2.d4.q2.m1.gjf-175902/" chk=acridine-H2.d4.q2.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.d4.q2.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3646 1.4258 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 1.3991 1.3991 1.101 1.4328 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 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 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 120.765 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 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 -179.9728 -0.0283 -179.9193 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -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 441 245 738.8625321989 21 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00459 0.01718 0.01729 0.01759 0.01793 0.01832 0.01901 0.01963 0.01993 0.02041 0.02093 0.02101 0.02159 0.02177 0.02328 0.02353 0.03400 0.10835 0.12041 0.15531 0.15907 0.15971 0.15999 0.16098 0.16599 0.20104 0.21579 0.22691 0.22987 0.23857 0.24369 0.24920 0.25917 0.31574 0.33596 0.33626 0.33641 0.33665 0.33691 0.33724 0.33961 0.37702 0.38498 0.38942 0.39525 0.40478 0.41524 0.43194 0.43414 0.44589 0.47312 0.49377 0.50323 0.52464 0.58090 0.62155 -3.36516053e-08 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 2.46762 2.55866 2.80481 2.05362 2.73498 2.48818 2.70079 2.86545 2.49855 2.58108 2.04947 2.78272 2.05674 2.47106 2.05263 2.55621 2.63941 2.64628 2.05032 2.70618 2.64849 2.05746 2.05233 2.57079 1.84133 2.30347 2.13198 2.07142 2.04940 2.15950 2.09104 2.14447 2.04763 2.11685 2.05683 2.10951 2.14696 2.13557 2.00065 1.84067 2.15035 2.29213 2.54569 1.82504 2.09208 2.36607 2.08146 2.08664 2.11505 2.04239 2.10023 2.14048 2.14888 2.10128 2.02608 1.82790 2.26242 2.17719 2.14291 -0.13842 2.88019 0.09423 3.05014 0.09498 -3.12485 -2.93869 0.12467 3.09089 -0.06414 0.03281 -3.12221 -3.08139 -0.02233 -0.00160 3.14114 3.12948 -0.01097 -0.00041 -3.13981 -3.13207 0.01172 -3.13170 -0.00038 -0.00517 3.13161 3.13524 -0.01116 0.01238 -3.13737 -3.12475 0.00869 -0.02132 3.12936 0.01556 -3.12875 -0.00040 3.13181 -3.13895 -0.00674 -0.01999 3.13537 3.13114 0.00332 0.01557 -2.99462 -3.14023 0.13276 -0.00869 -2.97637 3.00673 0.03906 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00008 -0.00001 -0.00000 0.00002 -0.00008 -0.00005 0.00009 0.00001 0.00000 -0.00008 0.00003 0.00004 -0.00000 0.00004 0.00000 -0.00009 0.00002 -0.00003 -0.00003 0.00003 -0.00001 0.00016 -0.00011 0.00002 0.00012 0.00006 -0.00009 0.00005 0.00002 -0.00012 0.00010 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00004 -0.00007 -0.00008 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00006 -0.00001 -0.00001 -0.00008 0.00002 0.00016 -0.00015 0.00072 0.00098 -0.00052 0.00010 -0.00045 -0.00013 -0.00067 -0.00035 0.00022 0.00026 -0.00011 -0.00007 -0.00026 0.00008 -0.00014 -0.00015 0.00010 0.00009 0.00022 0.00009 -0.00000 -0.00013 -0.00018 0.00005 0.00010 0.00008 0.00011 0.00008 -0.00015 -0.00026 -0.00013 -0.00024 0.00042 0.00054 -0.00045 -0.00029 0.00009 0.00002 -0.00009 -0.00015 0.00003 -0.00002 0.00009 0.00005 -0.00005 -0.00041 -0.00000 -0.00037 0.00006 -0.00050 0.00041 -0.00015 -0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00000 0.00006 0.00000 -0.00005 -0.00002 0.00000 0.00006 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00005 -0.00001 0.00004 -0.00006 -0.00002 0.00001 0.00003 -0.00010 0.00017 -0.00006 0.00006 -0.00005 -0.00001 -0.00002 0.00007 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00005 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00009 0.00003 0.00006 0.00007 -0.00012 0.00006 0.00007 0.00013 0.00019 -0.00015 -0.00007 0.00000 -0.00007 -0.00007 -0.00014 -0.00002 -0.00005 0.00006 0.00002 0.00004 -0.00003 0.00023 0.00022 -0.00011 -0.00012 -0.00023 -0.00018 0.00009 0.00014 0.00027 -0.00006 -0.00001 -0.00002 -0.00000 -0.00001 -0.00015 0.00007 -0.00015 0.00008 0.00016 -0.00009 0.00003 -0.00003 -0.00011 -0.00001 -0.00005 0.00004 0.00002 0.00005 -0.00008 -0.00005 0.00002 -0.00003 -0.00002 -0.00007 0.00005 -0.00000 0.00010 0.00005 -0.00004 0.00005 0.00012 -0.00001 -0.00002 0.00002 -0.00002 -0.00005 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00009 0.00001 0.00000 0.00020 -0.00021 0.00019 0.00005 0.00013 -0.00015 0.00004 -0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00005 -0.00000 -0.00010 0.00022 -0.00008 0.00084 0.00117 -0.00067 0.00003 -0.00045 -0.00020 -0.00074 -0.00049 0.00020 0.00021 -0.00006 -0.00005 -0.00022 0.00004 0.00009 0.00007 -0.00001 -0.00003 -0.00000 -0.00009 0.00009 0.00000 0.00008 -0.00002 0.00008 0.00006 0.00010 0.00008 -0.00030 -0.00018 -0.00028 -0.00016 0.00058 0.00044 -0.00043 -0.00032 -0.00002 0.00001 -0.00014 -0.00011 0.00004 0.00003 0.00001 0.00000 -0.00003 -0.00044 -0.00002 -0.00043 0.00011 -0.00050 0.00051 -0.00010 2.46758 2.55871 2.80492 2.05360 2.73495 2.48820 2.70077 2.86540 2.49859 2.58107 2.04947 2.78271 2.05675 2.47106 2.05263 2.55622 2.63941 2.64624 2.05033 2.70618 2.64840 2.05747 2.05234 2.57099 1.84112 2.30366 2.13203 2.07154 2.04925 2.15954 2.09104 2.14442 2.04768 2.11685 2.05683 2.10950 2.14696 2.13560 2.00062 1.84069 2.15036 2.29210 2.54564 1.82507 2.09206 2.36606 2.08148 2.08662 2.11505 2.04237 2.10021 2.14052 2.14886 2.10130 2.02613 1.82790 2.26232 2.17741 2.14283 -0.13758 2.88135 0.09356 3.05018 0.09454 -3.12505 -2.93943 0.12417 3.09109 -0.06393 0.03276 -3.12226 -3.08161 -0.02229 -0.00151 3.14122 3.12947 -0.01099 -0.00042 -3.13990 -3.13197 0.01173 -3.13162 -0.00040 -0.00509 3.13167 3.13534 -0.01109 0.01208 -3.13755 -3.12502 0.00853 -0.02074 3.12981 0.01513 -3.12907 -0.00042 3.13182 -3.13909 -0.00685 -0.01994 3.13541 3.13116 0.00333 0.01554 -2.99507 -3.14025 0.13232 -0.00858 -2.97687 3.00724 0.03896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001087 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.363785e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3058 1.354 1.4842 1.0867 1.4473 1.3167 1.4292 1.5163 1.3222 1.3658 1.0845 1.4726 1.0884 1.3076 1.0862 1.3527 1.3967 1.4004 1.085 1.432 1.4015 1.0888 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 147.2953 105.5005 131.9792 122.1534 118.6835 117.4218 123.7304 119.8079 122.8688 117.3206 121.2864 117.8477 120.8658 123.0117 122.3592 114.6287 105.4626 123.2061 131.3293 145.8573 104.567 119.8673 135.5656 119.2586 119.5556 121.1835 117.0201 120.3346 122.6406 123.1218 120.3944 116.0858 104.7312 129.6273 124.7438 122.7797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -7.9311 165.0226 5.399 174.7603 5.4421 -179.0407 -168.3743 7.1429 177.0948 -3.6749 1.8801 -178.8897 -176.5504 -1.2797 -0.0914 179.9743 179.306 -0.6283 -0.0238 -179.8979 -179.4541 0.6718 -179.4333 -0.0218 -0.2962 179.4282 179.636 -0.6395 0.7092 -179.7581 -179.0348 0.498 -1.2213 179.2993 0.8915 -179.2644 -0.0228 179.4396 -179.8487 -0.3863 -1.1452 179.6437 179.4013 0.1903 0.8922 -171.5792 -179.9222 7.6064 -0.4981 -170.5332 172.2731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/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;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 0.000000 4.218957 3.741848 2.442982 2.443039 3.741976 4.219047 3.714519 2.473299 1.399091 0.000000 2.819932 2.462821 1.428733 2.823415 4.255879 5.072330 4.867350 3.754855 2.435166 1.399139 0.000000 2.422128 2.808747 2.462976 4.255837 5.688491 6.478800 6.161932 4.946558 3.754781 2.473263 1.432797 0.000000 1.425753 2.422193 2.820134 5.072383 6.478925 7.437529 7.299521 6.161988 4.867342 3.714540 2.432177 1.364663 0.000000 2.151121 1.100477 2.179013 4.089942 5.054266 6.366797 6.904923 6.294062 4.887168 4.617852 3.450361 3.909163 3.430723 0.000000 6.366960 5.054379 4.090050 2.179105 1.100457 2.151054 3.430697 3.909224 3.450530 4.618002 4.887353 6.294227 6.905158 4.919486 0.000000 8.282146 7.090866 5.856757 3.438325 2.148625 1.099996 2.178109 3.402773 3.919669 5.318737 6.151709 7.565841 8.492856 7.187572 2.499822 0.000000 8.492876 7.565875 6.151723 3.919607 3.402539 2.177763 1.099994 2.148935 3.438530 4.618786 5.856986 7.091040 8.282334 8.004824 4.320147 2.478192 0.000000 4.865544 4.625740 3.441573 3.441443 4.625600 4.865269 4.065544 2.706699 2.164834 1.100955 2.165159 2.707114 4.066000 5.580640 5.580560 5.942904 4.785977 0.000000 3.430716 3.909167 3.450463 4.887161 6.294043 6.904815 6.366564 5.053996 4.089761 2.694745 2.178994 1.100482 2.151193 5.009535 7.021068 8.004713 7.187653 2.459696 0.000000 2.177927 3.402686 3.919746 6.151829 7.566021 8.492939 8.282240 7.090980 5.856887 4.618690 3.438455 2.148865 1.100014 4.320364 8.005078 9.558336 9.231601 4.786297 2.500310 0.000000 3.714613 2.473359 1.399130 1.399097 2.473328 3.714530 4.219003 3.741910 2.442978 2.807175 2.443031 3.741978 4.219151 2.694930 2.695002 4.618517 5.318679 3.908131 4.617901 5.318853 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.6535,.8062,.0037;-2.4595,1.4669,.0018;-1.2221,.7446,-.0004;1.2123,.6814,-.0022;2.4855,1.3385,-.0029;3.6436,.6166,.0018;3.6065,-.8087,.0042;2.4125,-1.4694,.0017;1.1751,-.7469,-.0019;-.06,-1.4043,-.0028;-1.2592,-.6836,-.002;-2.5324,-1.3409,-.0012;-3.6906,-.6191,.0014;-2.4173,2.5666,.0039;2.5006,2.4389,-.0043;4.6228,1.1178,.0037;4.5586,-1.3596,.0065;-.0883,-2.5049,-.0026;-2.5472,-2.4413,-.003;-4.6699,-1.12,.003;.013,1.402,-.0021; 2.2506976 0.4649153 0.3853220 -14.70952 -10.62209 -10.62075 -10.59585 -10.59555 -10.57614 -10.56215 -10.56151 -10.55455 -10.55346 -10.55167 -10.55013 -10.54044 -10.53141 -1.28049 -1.20968 -1.18936 -1.14691 -1.10180 -1.09372 -1.06810 -1.00018 -0.97009 -0.94337 -0.92536 -0.88459 -0.86341 -0.83781 -0.80685 -0.79658 -0.78984 -0.76839 -0.75601 -0.75357 -0.73934 -0.70959 -0.70885 -0.70281 -0.69168 -0.66198 -0.64478 -0.61037 -0.59846 -0.59058 -0.55121 -0.51721 -0.51503 -0.41801 -0.35613 -0.33602 -0.31191 -0.27686 -0.18931 -0.18582 -0.17855 -0.17003 -0.13487 -0.13446 -0.12317 -0.11895 -0.11204 -0.10414 -0.08759 -0.06846 -0.05059 -0.02878 -0.01951 -0.01281 -0.00164 0.02039 0.03406 0.09660 0.10768 0.12401 0.14326 0.17135 0.17316 0.18476 0.19126 0.19640 0.20916 0.21908 0.23363 0.23440 0.24386 0.25620 0.25871 0.27005 0.27692 0.27719 0.28496 0.29776 0.30290 0.30586 0.31424 0.32460 0.33267 0.33321 0.36525 0.38723 0.39690 0.40596 0.40729 0.44980 0.48051 0.50032 0.50766 0.51171 0.52003 0.52465 0.53629 0.55259 0.56551 0.58272 0.58968 0.59898 0.60221 0.63115 0.64960 0.67370 0.70160 0.72268 0.74282 0.75753 0.78315 0.80469 0.82758 0.86514 0.87314 0.88014 0.88407 0.90572 0.90994 0.98210 0.99200 1.00653 1.01087 1.02494 1.02962 1.06017 1.06953 1.07553 1.09750 1.09777 1.11493 1.14034 1.14863 1.22233 1.29546 1.33753 1.35480 1.38292 1.39509 1.43123 1.44260 1.46460 1.46978 1.47463 1.48040 1.49085 1.49501 1.53537 1.55034 1.55368 1.56866 1.57612 1.60033 1.60581 1.62895 1.67482 1.68993 1.69541 1.72998 1.74644 1.76689 1.77634 1.80151 1.85123 1.88282 1.89142 1.89369 1.91409 1.93848 1.94095 1.95791 1.98471 1.99172 2.02579 2.06748 2.06935 2.08782 2.08961 2.10717 2.12824 2.15130 2.17228 2.18134 2.18281 2.20168 2.20835 2.23391 2.24204 2.26508 2.27818 2.30100 2.32834 2.33846 2.35422 2.35459 2.39148 2.40328 2.40542 2.46699 2.49405 2.53103 2.56207 2.66666 2.68318 2.72866 2.76397 2.80113 2.82460 2.90175 2.91992 2.93742 2.97911 3.03120 3.07799 3.21800 3.37790 3.41897 3.71331 3.72722 3.75289 3.79744 3.80246 3.80966 3.88325 3.97674 4.01915 4.05830 4.11328 4.16511 4.38455 4.52913 1-A. -0.3268 -1.9660 0.0713 1.9943 29.0295 -44.2960 -77.2688 -1.9118 1.3132 -0.6024 59.8746 -13.4509 -46.4237 -1.9118 1.3132 -0.6024 13.4638 -8.4226 0.0414 -3.7111 -2.3315 -2.3946 0.1071 1.0345 1.2554 -0.7215 -1090.9278 -483.9767 -75.9997 6.6671 20.1841 4.5294 -2.0268 1.3075 -0.4942 -343.2552 -513.0482 -126.7979 -6.3482 4.3655 1.7138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3652,1.6582,.0182;.9656,.4153,-.0089;-.5168,.4743,.034;-2.4893,-.7405,.006;-3.1998,-1.9804,.0206;-4.5651,-2.0159,.0022;-5.3988,-.8025,-.0271;-4.5573,.1983,-.0456;-3.256,.5672,-.0327;-2.5629,1.7797,-.0491;-1.1627,1.7679,-.029;-.3798,2.9668,-.0514;1.0216,2.9668,-.0332;1.5034,-.5182,-.1515;-2.6197,-2.8964,.048;-5.1236,-2.95,.0037;-6.4847,-.8269,-.0379;-3.1164,2.7121,-.0861;-.8598,3.9399,.039;1.6389,3.8507,.0977;-1.1694,-.6693,.0366; 0.000000 1.305810 0.000000 2.223517 1.484239 0.000000 4.539915 3.643118 2.316658 0.000000 5.837715 4.805315 3.636491 1.429194 0.000000 6.976201 6.041457 4.752904 2.436312 1.365849 0.000000 7.197824 6.479881 5.046506 2.910353 2.495094 1.472554 0.000000 6.100176 5.527337 4.050701 2.271738 2.567924 2.214734 1.307628 0.000000 4.748526 4.224399 2.741537 1.516333 2.548804 2.896072 2.543137 1.352688 0.000000 3.930533 3.783270 2.428396 2.521799 3.814310 4.291600 3.835414 2.545336 1.396718 0.000000 2.530741 2.521839 1.447286 2.837799 4.266446 5.088665 4.954942 3.740012 2.413236 1.400353 0.000000 2.182344 2.884837 2.497781 4.265814 5.694998 6.507444 6.276804 5.011643 3.745804 2.484958 1.432048 0.000000 1.353986 2.552239 2.929849 5.106039 6.503714 7.485945 7.445046 6.228107 4.904681 3.775947 2.491668 1.401523 0.000000 2.187333 1.086728 2.258483 4.001966 4.928268 6.252436 6.909158 6.103861 4.883024 4.671720 3.514167 3.962560 3.520137 0.000000 6.051858 4.881123 3.972893 2.160300 1.084532 2.135805 3.480430 3.652436 3.522471 4.677426 4.887225 6.277318 6.902404 4.764026 0.000000 7.958679 6.957303 5.740124 3.438288 2.154391 1.088379 2.165360 3.199235 3.982478 5.378689 6.160281 7.583920 8.530753 7.060806 2.504821 0.000000 8.234052 7.553181 6.108454 3.996556 3.482013 2.258360 1.086204 2.183046 3.516800 4.709036 5.920872 7.187621 8.410484 7.994831 4.384957 2.522282 0.000000 4.605035 4.684419 3.432175 3.510255 4.694498 4.945762 4.191072 2.897803 2.150120 1.084982 2.170614 2.748600 4.146125 5.637488 5.632051 6.008067 4.885939 0.000000 3.187060 3.969523 3.482561 4.956032 6.366052 7.014434 6.564844 5.261075 4.137910 2.752258 2.194054 1.088761 2.119344 5.049301 7.059235 8.102645 7.373469 2.572044 0.000000 2.210998 3.502397 4.006455 6.174891 7.577692 8.539063 8.437819 7.194040 5.895642 4.686743 3.493279 2.208779 1.086048 4.378110 7.978863 9.591170 9.375022 4.893138 2.500944 0.000000 3.441201 2.395137 1.316690 1.322176 2.416989 3.653091 4.231986 3.498268 2.426469 2.818998 2.438165 3.721951 4.245800 2.683641 2.657723 4.564918 5.318145 3.903842 4.619638 5.321763 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3612,.7635,.0159;-2.3468,1.5847,-.0258;-1.1381,.7253,.0322;1.1776,.6626,.0051;2.4507,1.3121,.0081;3.6129,.5947,.0024;3.647,-.8775,-.0008;2.3952,-1.2552,-.0126;1.104,-.8519,-.0067;-.1395,-1.4879,-.0118;-1.3051,-.7119,-.0054;-2.6163,-1.2875,-.0174;-3.7894,-.5207,-.0127;-2.2863,2.6576,-.1876;2.4662,2.3965,.0162;4.5915,1.071,-.0047;4.5694,-1.4511,-.0016;-.1862,-2.5717,-.0295;-2.7469,-2.3629,.0921;-4.7897,-.9205,.1253;.0338,1.3256,.024; 2.2952464 0.4743449 0.3931663 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 6 1 1 1 1 1 1 1 7 -0.107052208 0.002037859 0.015706304 0.063082060 -0.022456747 -0.002127031 -0.049914815 -0.039610710 0.019219931 0.046939873 -0.031362785 -0.002413204 0.022567324 -0.005793641 0.000619274 0.005432606 -0.007402249 -0.006842900 -0.048253089 0.045560201 0.013326586 0.054111678 -0.094734449 -0.018391872 -0.033916557 0.073493613 0.007813778 0.001994158 0.011875278 -0.000337847 0.007886189 0.015601703 0.001523834 -0.033954768 -0.016785319 -0.016728113 0.083499841 0.020347582 -0.017829981 -0.005389447 0.001658799 -0.011196660 -0.004876268 0.007800571 0.003302039 0.000554439 0.009308164 -0.003806232 0.004449219 -0.002583993 0.004581986 0.005432601 -0.009197217 0.000887994 0.010559994 -0.003599388 0.007040715 -0.007129057 -0.002967301 0.007930737 -0.016023772 0.048810029 -0.002279338 0.107052208 0.031183209 9 -553.500369984 PT12006.300S 2020-01-30T13:17:58.000 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 C H H H H H H H N 0.211925 -0.044857 0.300880 0.313228 -0.032125 -0.049325 -0.064161 0.170053 0.071629 -0.037251 0.102574 -0.047863 -0.076611 0.260009 0.234899 0.245060 0.254380 0.218125 0.228357 0.248026 -0.506950 2.00000 -14.67707 -10.63495 -10.61466 -10.59609 -10.58977 -10.57139 -10.56099 -10.56025 -10.55949 -10.55565 -10.55379 -10.55161 -10.53710 -10.51255 -1.29948 -1.22721 -1.20684 -1.15031 -1.11754 -1.09778 -1.07153 -1.00411 -0.98549 -0.94699 -0.91060 -0.88638 -0.86594 -0.83917 -0.82824 -0.81220 -0.80681 -0.76811 -0.76243 -0.75342 -0.74587 -0.72779 -0.72085 -0.71738 -0.69557 -0.67861 -0.64842 -0.60096 -0.59612 -0.58586 -0.55088 -0.46145 -0.45030 -0.41061 -0.36358 -0.33373 -0.28447 -0.27653 -0.19229 -0.18162 -0.17276 -0.16948 -0.13995 -0.12920 -0.12546 -0.11836 -0.10623 -0.09986 -0.08636 -0.07903 -0.05093 -0.04213 -0.02312 0.00650 0.02131 0.02779 0.06030 0.08508 0.10078 0.12276 0.14231 0.15496 0.16617 0.17271 0.18119 0.19116 0.20474 0.22884 0.23358 0.24490 0.25155 0.25694 0.26471 0.27220 0.27593 0.29274 0.30099 0.30589 0.31256 0.32479 0.33460 0.33581 0.34923 0.36194 0.37792 0.38441 0.41627 0.46141 0.46812 0.47685 0.48607 0.49144 0.50115 0.51411 0.51867 0.52979 0.53943 0.55157 0.57136 0.58780 0.59006 0.59859 0.60277 0.62734 0.66091 0.68011 0.68969 0.72569 0.75808 0.76476 0.77108 0.79764 0.84276 0.86000 0.87834 0.89264 0.90272 0.91857 0.92304 0.96735 0.97689 0.98506 0.99975 1.02473 1.03458 1.06430 1.07263 1.08405 1.11984 1.13530 1.14199 1.21559 1.23175 1.23870 1.25262 1.27760 1.33570 1.34177 1.39688 1.39934 1.43077 1.44242 1.45523 1.46134 1.46576 1.47665 1.48698 1.51869 1.54258 1.56189 1.58172 1.62288 1.62821 1.66111 1.66752 1.68001 1.68411 1.74133 1.74348 1.75201 1.77476 1.82171 1.84259 1.85300 1.86144 1.88096 1.90707 1.91912 1.94035 1.95373 1.96276 1.97454 2.01898 2.05547 2.06650 2.09440 2.10707 2.11078 2.13295 2.15443 2.15603 2.17986 2.20218 2.21415 2.21964 2.22825 2.25873 2.27151 2.28943 2.30905 2.34887 2.35993 2.37322 2.38049 2.41201 2.42595 2.42938 2.47496 2.49623 2.50882 2.57062 2.60937 2.63891 2.72274 2.76267 2.77265 2.87330 2.89012 2.94710 2.96879 2.99421 3.03485 3.13545 3.20234 3.26593 3.32096 3.40281 3.72497 3.75702 3.81126 3.83348 3.84552 3.86751 3.91952 4.04896 4.08278 4.10809 4.17836 4.21353 4.36959 4.52538 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 C H H H H H H H N 0.249929 -0.025042 0.238918 0.247994 0.022616 -0.138179 -0.024502 0.135675 0.127682 -0.022855 0.143250 -0.132806 -0.034605 0.279151 0.219711 0.243705 0.269378 0.217885 0.234748 0.270305 -0.522959 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2906 -2.0592 -0.0407 2.4306 32.9691 -44.2304 -77.3339 -3.6849 -0.3509 -0.9639 62.5008 -14.6987 -47.8021 -3.6849 -0.3509 -0.9639 5.1009 -3.5395 0.0319 -8.7719 -16.1907 2.4071 -0.4092 1.0933 -1.4049 3.1402 -907.7670 -461.0160 -76.3290 -7.8303 -15.2503 -11.1918 -6.9124 -0.1774 -0.7520 -330.2422 -503.2988 -124.4079 -9.8164 2.2581 -0.3534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -553.50037 6.82E-9 1.361E-5 31.8012132,3.7562316,-35.5574448,25.1776975,0.100309,0.4002396 C01 [X(C13H7N1)] -0.017931 0.955609 -0.0304234 -0.000018240 -0.000010949 -0.000015908 0.000049519 -0.000011821 0.000008408 -0.000039095 0.000037688 -0.000000506 -0.000011397 0.000018896 -0.000000244 0.000000605 0.000009217 -0.000000802 0.000003995 0.000004594 0.000003078 0.000008058 -0.000009137 -0.000006195 -0.000009261 0.000007916 0.000015803 -0.000000554 -0.000014195 -0.000009318 0.000017283 -0.000007388 0.000000899 -0.000015219 -0.000008941 0.000001308 0.000028327 -0.000002306 -0.000002273 -0.000031756 0.000013882 0.000005391 -0.000004999 -0.000000194 0.000001933 -0.000000543 -0.000000796 -0.000000212 -0.000003757 -0.000000641 0.000001076 0.000000543 0.000000154 -0.000003510 -0.000001189 0.000001250 -0.000001313 -0.000003105 0.000001214 0.000000259 0.000009958 -0.000006020 0.000002812 0.000020828 -0.000022422 -0.000000688 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3652,1.6582,.0182;.9656,.4153,-.0088;-.5168,.4743,.034;-2.4893,-.7405,.006;-3.1998,-1.9804,.0206;-4.565,-2.0159,.0022;-5.3988,-.8025,-.0271;-4.5573,.1983,-.0456;-3.256,.5672,-.0327;-2.5629,1.7797,-.0491;-1.1627,1.7679,-.029;-.3798,2.9668,-.0514;1.0216,2.9668,-.0332;1.5034,-.5182,-.1515;-2.6197,-2.8964,.048;-5.1236,-2.95,.0037;-6.4847,-.8269,-.0379;-3.1164,2.7121,-.0861;-.8598,3.9399,.039;1.6389,3.8507,.0977;-1.1694,-.6693,.0366; Gaussian 16 GINC-FLEROVIO ZGHIDA acridine-H2.d4.q2.m1 EM64L-G16RevB.01 57 C1[X(C13H7N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3652,1.6582,.0182;.9656,.4153,-.0089;-.5168,.4743,.034;-2.4893,-.7405,.006;-3.1998,-1.9804,.0206;-4.5651,-2.0159,.0022;-5.3988,-.8025,-.0271;-4.5573,.1983,-.0456;-3.256,.5672,-.0327;-2.5629,1.7797,-.0491;-1.1627,1.7679,-.029;-.3798,2.9668,-.0514;1.0216,2.9668,-.0332;1.5034,-.5182,-.1515;-2.6197,-2.8964,.048;-5.1236,-2.95,.0037;-6.4847,-.8269,-.0379;-3.1164,2.7121,-.0861;-.8598,3.9399,.039;1.6389,3.8507,.0977;-1.1694,-.6693,.0366; acridine-H2.d4.q2.m1 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3058 1.354 1.4842 1.0867 1.4473 1.3167 1.4292 1.5163 1.3222 1.3658 1.0845 1.4726 1.0884 1.3076 1.0862 1.3527 1.3967 1.4004 1.085 1.432 1.4015 1.0888 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 147.2953 105.5005 131.9792 122.1534 118.6835 117.4218 123.7304 119.8079 122.8688 117.3206 121.2864 117.8477 120.8658 123.0117 122.3592 114.6287 105.4626 123.2061 131.3293 145.8573 104.567 119.8673 135.5656 119.2586 119.5556 121.1835 117.0201 120.3346 122.6406 123.1218 120.3944 116.0858 104.7312 129.6273 124.7438 122.7797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -7.9311 165.0226 5.399 174.7603 5.4421 -179.0407 -168.3743 7.1429 177.0948 -3.6749 1.8801 -178.8897 -176.5504 -1.2797 -0.0914 179.9743 179.306 -0.6283 -0.0238 -179.8979 -179.4541 0.6718 -179.4333 -0.0218 -0.2962 179.4282 179.636 -0.6395 0.7092 -179.7581 -179.0348 0.498 -1.2213 179.2993 0.8915 -179.2644 -0.0228 179.4396 -179.8487 -0.3863 -1.1452 179.6437 179.4013 0.1903 0.8922 -171.5792 -179.9222 7.6064 -0.4981 -170.5332 172.2731 2.238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00279 0.00429 0.00815 0.01017 0.01458 0.01589 0.01648 0.01687 0.01800 0.02024 0.02071 0.02149 0.02328 0.02562 0.02745 0.02864 0.02924 0.03409 0.06463 0.06642 0.08887 0.10273 0.10846 0.11281 0.11884 0.12062 0.13033 0.13642 0.14737 0.15259 0.17491 0.18104 0.18859 0.20071 0.21223 0.22531 0.25986 0.31805 0.33846 0.35111 0.35720 0.35852 0.36283 0.36397 0.36435 0.36538 0.36824 0.38731 0.41916 0.43425 0.45797 0.48890 0.52109 0.53582 0.57736 0.59913 0.60234 Angle between quadratic step and forces= 71.12 degrees. 1 2 0.00021122 0.00000008 0.00000009 0.00000004 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 2.46762 2.55866 2.80481 2.05362 2.73498 2.48818 2.70079 2.86545 2.49855 2.58108 2.04947 2.78272 2.05674 2.47106 2.05263 2.55621 2.63941 2.64628 2.05032 2.70618 2.64849 2.05746 2.05233 2.57079 1.84133 2.30347 2.13198 2.07142 2.04940 2.15950 2.09104 2.14447 2.04763 2.11685 2.05683 2.10951 2.14696 2.13557 2.00065 1.84067 2.15035 2.29213 2.54569 1.82504 2.09208 2.36607 2.08146 2.08664 2.11505 2.04239 2.10023 2.14048 2.14888 2.10128 2.02608 1.82790 2.26242 2.17719 2.14291 -0.13842 2.88019 0.09423 3.05014 0.09498 -3.12485 -2.93869 0.12467 3.09089 -0.06414 0.03281 -3.12221 -3.08139 -0.02233 -0.00160 3.14114 3.12948 -0.01097 -0.00041 -3.13981 -3.13207 0.01172 -3.13170 -0.00038 -0.00517 3.13161 3.13524 -0.01116 0.01238 -3.13737 -3.12475 0.00869 -0.02132 3.12936 0.01556 -3.12875 -0.00040 3.13181 -3.13895 -0.00674 -0.01999 3.13537 3.13114 0.00332 0.01557 -2.99462 -3.14023 0.13276 -0.00869 -2.97637 3.00673 0.03906 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00007 0.00025 -0.00002 -0.00006 0.00000 -0.00001 -0.00011 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00014 0.00000 0.00001 0.00023 -0.00030 0.00038 -0.00005 0.00019 -0.00024 0.00007 -0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00010 0.00003 0.00011 0.00008 -0.00019 0.00022 -0.00011 0.00114 0.00142 -0.00094 -0.00022 -0.00055 -0.00025 -0.00084 -0.00054 0.00022 0.00023 -0.00009 -0.00008 -0.00024 0.00008 0.00001 -0.00002 0.00003 0.00000 0.00011 -0.00000 0.00009 -0.00002 -0.00004 -0.00002 0.00014 0.00009 0.00017 0.00012 -0.00038 -0.00031 -0.00033 -0.00027 0.00079 0.00072 -0.00066 -0.00052 0.00001 -0.00001 -0.00015 -0.00017 0.00004 0.00004 0.00006 0.00005 -0.00003 -0.00046 -0.00003 -0.00046 0.00019 -0.00043 0.00059 -0.00003 -0.00010 0.00007 0.00025 -0.00002 -0.00006 0.00000 -0.00001 -0.00011 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00014 0.00000 0.00001 0.00023 -0.00030 0.00038 -0.00005 0.00019 -0.00024 0.00007 -0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00010 0.00003 0.00011 0.00008 -0.00019 0.00022 -0.00011 0.00114 0.00142 -0.00094 -0.00022 -0.00055 -0.00025 -0.00084 -0.00054 0.00022 0.00023 -0.00009 -0.00008 -0.00024 0.00008 0.00001 -0.00002 0.00003 0.00000 0.00011 -0.00000 0.00009 -0.00002 -0.00004 -0.00002 0.00014 0.00009 0.00017 0.00012 -0.00038 -0.00031 -0.00033 -0.00027 0.00079 0.00072 -0.00066 -0.00052 0.00001 -0.00001 -0.00015 -0.00017 0.00004 0.00004 0.00006 0.00005 -0.00003 -0.00046 -0.00003 -0.00046 0.00019 -0.00043 0.00059 -0.00003 2.46753 2.55873 2.80506 2.05359 2.73491 2.48819 2.70077 2.86535 2.49860 2.58107 2.04947 2.78272 2.05675 2.47105 2.05263 2.55624 2.63942 2.64625 2.05032 2.70621 2.64835 2.05746 2.05234 2.57102 1.84103 2.30385 2.13193 2.07160 2.04916 2.15958 2.09104 2.14441 2.04770 2.11685 2.05684 2.10949 2.14697 2.13560 2.00060 1.84066 2.15034 2.29214 2.54566 1.82508 2.09206 2.36604 2.08147 2.08664 2.11504 2.04236 2.10022 2.14052 2.14878 2.10131 2.02619 1.82799 2.26223 2.17741 2.14280 -0.13728 2.88161 0.09329 3.04992 0.09444 -3.12510 -2.93952 0.12413 3.09111 -0.06391 0.03273 -3.12229 -3.08163 -0.02226 -0.00159 3.14112 3.12951 -0.01096 -0.00030 -3.13981 -3.13197 0.01170 -3.13174 -0.00040 -0.00503 3.13170 3.13541 -0.01104 0.01200 -3.13769 -3.12508 0.00842 -0.02052 3.13008 0.01490 -3.12927 -0.00039 3.13181 -3.13911 -0.00691 -0.01994 3.13541 3.13120 0.00337 0.01554 -2.99508 -3.14026 0.13230 -0.00851 -2.97680 3.00733 0.03903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001220 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.178962e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3058 1.354 1.4842 1.0867 1.4473 1.3167 1.4292 1.5163 1.3222 1.3658 1.0845 1.4726 1.0884 1.3076 1.0862 1.3527 1.3967 1.4004 1.085 1.432 1.4015 1.0888 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 147.2953 105.5005 131.9792 122.1534 118.6835 117.4218 123.7304 119.8079 122.8688 117.3206 121.2864 117.8477 120.8658 123.0117 122.3592 114.6287 105.4626 123.2061 131.3293 145.8573 104.567 119.8673 135.5656 119.2586 119.5556 121.1835 117.0201 120.3346 122.6406 123.1218 120.3944 116.0858 104.7312 129.6273 124.7438 122.7797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -7.9311 165.0226 5.399 174.7603 5.4421 -179.0407 -168.3743 7.1429 177.0948 -3.6749 1.8801 -178.8897 -176.5504 -1.2797 -0.0914 179.9743 179.306 -0.6283 -0.0238 -179.8979 -179.4541 0.6718 -179.4333 -0.0218 -0.2962 179.4282 179.636 -0.6395 0.7092 -179.7581 -179.0348 0.498 -1.2213 179.2993 0.8915 -179.2644 -0.0228 179.4396 -179.8487 -0.3863 -1.1452 179.6437 179.4013 0.1903 0.8922 -171.5792 -179.9222 7.6064 -0.4981 -170.5332 172.2731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 746.4002177505 21 21 21 1.00e+00 60 F 0.000000 1.305810 0.000000 2.223517 1.484239 0.000000 4.539915 3.643118 2.316658 0.000000 5.837715 4.805315 3.636491 1.429194 0.000000 6.976201 6.041457 4.752904 2.436312 1.365849 0.000000 7.197824 6.479881 5.046506 2.910353 2.495094 1.472554 0.000000 6.100176 5.527337 4.050701 2.271738 2.567924 2.214734 1.307628 0.000000 4.748526 4.224399 2.741537 1.516333 2.548804 2.896072 2.543137 1.352688 0.000000 3.930533 3.783270 2.428396 2.521799 3.814310 4.291600 3.835414 2.545336 1.396718 0.000000 2.530741 2.521839 1.447286 2.837799 4.266446 5.088665 4.954942 3.740012 2.413236 1.400353 0.000000 2.182344 2.884837 2.497781 4.265814 5.694998 6.507444 6.276804 5.011643 3.745804 2.484958 1.432048 0.000000 1.353986 2.552239 2.929849 5.106039 6.503714 7.485945 7.445046 6.228107 4.904681 3.775947 2.491668 1.401523 0.000000 2.187333 1.086728 2.258483 4.001966 4.928268 6.252436 6.909158 6.103861 4.883024 4.671720 3.514167 3.962560 3.520137 0.000000 6.051858 4.881123 3.972893 2.160300 1.084532 2.135805 3.480430 3.652436 3.522471 4.677426 4.887225 6.277318 6.902404 4.764026 0.000000 7.958679 6.957303 5.740124 3.438288 2.154391 1.088379 2.165360 3.199235 3.982478 5.378689 6.160281 7.583920 8.530753 7.060806 2.504821 0.000000 8.234052 7.553181 6.108454 3.996556 3.482013 2.258360 1.086204 2.183046 3.516800 4.709036 5.920872 7.187621 8.410484 7.994831 4.384957 2.522282 0.000000 4.605035 4.684419 3.432175 3.510255 4.694498 4.945762 4.191072 2.897803 2.150120 1.084982 2.170614 2.748600 4.146125 5.637488 5.632051 6.008067 4.885939 0.000000 3.187060 3.969523 3.482561 4.956032 6.366052 7.014434 6.564844 5.261075 4.137910 2.752258 2.194054 1.088761 2.119344 5.049301 7.059235 8.102645 7.373469 2.572044 0.000000 2.210998 3.502397 4.006455 6.174891 7.577692 8.539063 8.437819 7.194040 5.895642 4.686743 3.493279 2.208779 1.086048 4.378110 7.978863 9.591170 9.375022 4.893138 2.500944 0.000000 3.441201 2.395137 1.316690 1.322176 2.416989 3.653091 4.231986 3.498268 2.426469 2.818998 2.438165 3.721951 4.245800 2.683641 2.657723 4.564918 5.318145 3.903842 4.619638 5.321763 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3612,.7635,.0159;-2.3468,1.5847,-.0258;-1.1381,.7253,.0322;1.1776,.6626,.0051;2.4507,1.3121,.0081;3.6129,.5947,.0024;3.647,-.8775,-.0008;2.3952,-1.2552,-.0126;1.104,-.8519,-.0067;-.1395,-1.4879,-.0118;-1.3051,-.7119,-.0054;-2.6163,-1.2875,-.0174;-3.7894,-.5207,-.0127;-2.2863,2.6576,-.1876;2.4662,2.3965,.0162;4.5915,1.071,-.0047;4.5694,-1.4511,-.0016;-.1862,-2.5717,-.0295;-2.7469,-2.3629,.0921;-4.7897,-.9205,.1253;.0338,1.3256,.024; 2.2952464 0.4743449 0.3931663 1 -553.500369984 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=462680066. 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= 6.71D+02 1.53D+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= 1.17D+02 1.63D+00. 63 vectors produced by pass 2 Test12= 1.36D-14 1.52D-09 XBig12= 1.52D+00 1.70D-01. 63 vectors produced by pass 3 Test12= 1.36D-14 1.52D-09 XBig12= 5.20D-03 8.89D-03. 63 vectors produced by pass 4 Test12= 1.36D-14 1.52D-09 XBig12= 1.11D-05 3.44D-04. 62 vectors produced by pass 5 Test12= 1.36D-14 1.52D-09 XBig12= 1.63D-08 1.46D-05. 18 vectors produced by pass 6 Test12= 1.36D-14 1.52D-09 XBig12= 1.55D-11 3.52D-07. 2 vectors produced by pass 7 Test12= 1.36D-14 1.52D-09 XBig12= 1.31D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 66 vectors. Isotropic polarizability for W= 0.000000 146.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3811.400S 2020-01-30T13:25:55.000 -14.67707 -10.63495 -10.61466 -10.59609 -10.58977 -10.57139 -10.56099 -10.56025 -10.55949 -10.55565 -10.55379 -10.55161 -10.53710 -10.51255 -1.29948 -1.22721 -1.20684 -1.15031 -1.11754 -1.09778 -1.07153 -1.00411 -0.98549 -0.94699 -0.91060 -0.88638 -0.86594 -0.83917 -0.82824 -0.81220 -0.80681 -0.76811 -0.76243 -0.75342 -0.74587 -0.72779 -0.72085 -0.71738 -0.69557 -0.67861 -0.64842 -0.60096 -0.59612 -0.58586 -0.55088 -0.46145 -0.45030 -0.41061 -0.36358 -0.33373 -0.28447 -0.27653 -0.19229 -0.18162 -0.17276 -0.16948 -0.13995 -0.12920 -0.12546 -0.11836 -0.10623 -0.09986 -0.08636 -0.07903 -0.05093 -0.04213 -0.02312 0.00650 0.02131 0.02779 0.06030 0.08508 0.10078 0.12276 0.14231 0.15496 0.16617 0.17271 0.18119 0.19116 0.20474 0.22884 0.23358 0.24490 0.25155 0.25694 0.26471 0.27220 0.27593 0.29274 0.30099 0.30589 0.31256 0.32479 0.33460 0.33581 0.34923 0.36194 0.37792 0.38441 0.41627 0.46141 0.46812 0.47685 0.48607 0.49144 0.50115 0.51411 0.51867 0.52979 0.53943 0.55157 0.57136 0.58780 0.59006 0.59859 0.60277 0.62734 0.66091 0.68011 0.68969 0.72569 0.75808 0.76476 0.77108 0.79764 0.84276 0.86000 0.87834 0.89264 0.90272 0.91857 0.92304 0.96735 0.97689 0.98506 0.99975 1.02473 1.03458 1.06430 1.07263 1.08405 1.11984 1.13530 1.14199 1.21559 1.23175 1.23870 1.25262 1.27760 1.33570 1.34177 1.39688 1.39934 1.43077 1.44242 1.45523 1.46134 1.46576 1.47665 1.48698 1.51869 1.54258 1.56189 1.58172 1.62288 1.62821 1.66111 1.66752 1.68001 1.68411 1.74133 1.74348 1.75201 1.77476 1.82171 1.84259 1.85300 1.86144 1.88096 1.90707 1.91912 1.94035 1.95373 1.96276 1.97454 2.01898 2.05547 2.06650 2.09440 2.10707 2.11078 2.13295 2.15443 2.15603 2.17986 2.20218 2.21415 2.21964 2.22825 2.25873 2.27151 2.28943 2.30905 2.34887 2.35993 2.37322 2.38049 2.41201 2.42595 2.42938 2.47496 2.49623 2.50882 2.57062 2.60937 2.63891 2.72274 2.76267 2.77265 2.87330 2.89012 2.94710 2.96879 2.99421 3.03485 3.13545 3.20234 3.26593 3.32096 3.40281 3.72497 3.75702 3.81126 3.83348 3.84552 3.86751 3.91952 4.04896 4.08278 4.10809 4.17836 4.21353 4.36959 4.52538 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 C H H H H H H H N 0.249929 -0.025042 0.238918 0.247994 0.022615 -0.138179 -0.024502 0.135674 0.127682 -0.022856 0.143251 -0.132806 -0.034605 0.279151 0.219711 0.243705 0.269378 0.217885 0.234748 0.270305 -0.522959 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 C C C C C C C C C C C C C N 0.249929 0.254110 0.238918 0.247994 0.242327 0.105527 0.244876 0.135674 0.127682 0.195029 0.143251 0.101942 0.235700 -0.522959 2.00000 263.736 -3.382 132.082 -0.848 -0.273 42.815 526.551 -33.756 314.055 -1.704 1.349 68.208 -3.6479 -0.3666 -0.0004 0.0004 0.0009 1.7971 94.2331 118.0808 209.8862 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 94.2331 118.0808 209.8862 228.3001 241.8243 308.9952 350.2729 377.3777 415.3195 424.9882 446.7405 470.4439 497.2686 514.0044 556.2591 618.1876 628.1707 667.4506 688.6988 703.4186 745.8668 782.8124 801.3504 809.7416 829.8070 870.5369 908.8078 934.9545 940.3474 956.1749 1013.7716 1035.1107 1084.0688 1118.7140 1125.8558 1184.9864 1206.6755 1219.1878 1237.4809 1313.7275 1339.4185 1372.9734 1380.3203 1403.1793 1472.0108 1506.2361 1548.8408 1627.9945 1796.3691 1810.5271 3182.3123 3188.1766 3214.7715 3221.0333 3222.4235 3224.5360 3236.1813 5.4548 4.0204 2.9238 5.6001 3.8628 4.5058 3.9631 5.2025 5.2737 4.5908 6.2046 2.4706 3.6894 4.2112 4.7936 7.4179 6.3905 1.4152 3.0312 7.2676 1.8686 2.9359 4.1528 4.7240 5.0409 1.4592 1.3413 3.9863 1.4348 1.4080 2.4408 1.6656 1.6300 1.5744 2.6976 1.6905 2.3495 1.7500 1.7039 2.8043 2.2244 3.1376 3.3834 4.4601 4.6688 5.2673 5.4386 7.9494 9.0103 9.4019 1.0897 1.0906 1.0977 1.0990 1.0988 1.0944 1.0956 0.0285 0.0330 0.0759 0.1720 0.1331 0.2535 0.2865 0.4365 0.5360 0.4885 0.7296 0.3222 0.5375 0.6555 0.8739 1.6702 1.4857 0.3715 0.8471 2.1187 0.6125 1.0600 1.5712 1.8250 2.0451 0.6516 0.6527 2.0530 0.7475 0.7584 1.4780 1.0515 1.1286 1.1609 2.0146 1.3986 2.0156 1.5326 1.5373 2.8516 2.3513 3.4847 3.7981 5.1740 5.9605 7.0408 7.6870 12.4134 17.1309 18.1584 6.5020 6.5312 6.6840 6.7177 6.7224 6.7043 6.7605 8.7082 3.6858 32.1975 2.7539 8.0208 3.8179 2.8076 19.9263 2.5742 4.4536 31.4185 25.7650 30.7853 2.5478 15.1900 19.6702 12.6479 47.1596 28.3425 1.9557 42.3396 35.1882 11.2588 7.6728 11.3180 1.5873 11.2982 36.1829 11.2030 6.9082 56.8710 16.7683 1.3405 22.4239 56.2296 5.3487 29.1834 18.5280 1.2703 30.1815 12.6512 5.7315 34.0827 60.6816 37.1424 22.8564 11.7565 170.2914 24.7567 55.0439 33.8252 50.5655 218.1560 406.0598 18.3850 22.5258 41.4980 -0.00 -0.00 0.16 -0.01 -0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 -0.00 0.07 0.00 -0.00 0.25 -0.00 -0.00 0.20 0.00 0.00 -0.08 0.00 0.00 -0.20 -0.00 0.00 -0.20 0.00 0.00 -0.12 -0.00 -0.00 0.09 -0.00 -0.00 0.28 -0.03 -0.01 -0.10 0.00 -0.00 0.13 0.00 -0.01 0.42 -0.00 -0.01 0.32 0.00 0.00 -0.22 0.02 0.00 0.15 0.02 -0.00 0.47 0.00 0.00 -0.19 0.01 -0.00 0.14 0.00 0.01 0.25 -0.00 -0.01 0.01 -0.00 -0.00 -0.08 -0.00 0.00 -0.22 -0.00 0.00 -0.09 -0.00 0.00 0.20 0.00 -0.00 0.19 -0.00 -0.00 0.05 0.00 -0.00 -0.05 -0.00 -0.00 -0.09 0.00 0.00 -0.17 0.00 0.00 -0.04 -0.00 0.05 0.48 -0.00 0.00 -0.39 -0.00 0.00 -0.13 -0.00 0.00 0.40 0.00 -0.00 -0.04 -0.00 -0.02 -0.38 -0.00 -0.01 -0.14 -0.00 -0.00 -0.07 0.09 0.06 -0.11 0.07 0.07 0.12 -0.01 -0.08 -0.06 -0.02 -0.05 -0.07 -0.06 0.02 0.03 -0.02 0.09 0.08 0.00 0.09 -0.02 0.02 0.01 -0.07 -0.01 -0.07 -0.05 -0.01 -0.07 0.08 -0.02 -0.08 0.09 -0.04 -0.02 0.09 0.03 0.08 -0.02 0.21 0.14 0.62 -0.13 0.02 0.07 -0.04 0.12 0.17 0.02 0.11 -0.06 -0.00 -0.07 0.15 -0.14 -0.03 -0.19 -0.06 0.17 -0.43 -0.02 -0.08 -0.11 -0.04 -0.11 -0.08 -0.09 -0.02 0.13 -0.01 0.10 0.12 -0.01 0.10 -0.15 0.06 -0.02 -0.07 -0.00 -0.14 0.10 -0.02 -0.16 0.11 -0.05 -0.01 -0.20 -0.01 0.12 -0.15 0.02 0.10 0.10 0.03 0.09 0.20 0.09 -0.01 0.09 0.02 -0.13 -0.17 -0.21 -0.00 0.21 0.20 -0.03 -0.04 0.03 -0.21 0.19 -0.04 -0.18 0.22 0.03 0.10 0.16 0.17 -0.03 0.06 0.02 -0.21 -0.42 -0.01 0.13 -0.05 -0.03 0.07 0.01 0.05 -0.03 -0.05 0.02 -0.05 0.22 0.02 -0.07 -0.06 -0.03 0.01 -0.12 0.02 0.09 -0.01 0.02 0.11 0.18 0.04 0.01 -0.14 0.01 -0.08 -0.13 -0.02 -0.06 -0.05 -0.02 -0.04 0.10 -0.06 0.03 0.01 -0.05 0.08 -0.11 0.12 -0.11 -0.57 -0.12 0.02 -0.16 -0.01 0.13 -0.05 0.03 0.11 0.41 -0.03 -0.06 -0.12 -0.12 0.07 0.30 -0.02 0.10 0.15 0.02 -0.08 0.14 -0.09 0.00 0.27 -0.01 -0.08 0.01 0.02 0.01 0.03 0.04 -0.03 -0.16 0.03 0.00 0.03 0.06 0.04 0.16 0.03 0.05 -0.15 0.03 -0.00 0.03 0.02 -0.05 0.02 -0.02 -0.01 0.21 -0.01 0.02 0.04 -0.04 0.06 -0.17 -0.10 0.03 -0.13 -0.09 -0.14 -0.45 -0.01 0.00 0.10 0.05 0.06 0.35 0.02 0.04 -0.43 -0.04 -0.02 0.34 -0.05 0.07 -0.07 -0.04 -0.06 0.03 0.05 -0.03 -0.15 -0.01 -0.01 -0.13 -0.00 -0.01 0.04 0.00 -0.00 0.11 0.01 0.01 -0.12 0.01 0.00 -0.12 0.01 -0.00 0.14 0.00 -0.00 -0.15 -0.00 0.00 0.32 -0.00 0.00 -0.10 -0.00 0.00 -0.16 -0.00 0.00 0.01 -0.01 0.00 0.12 -0.02 -0.01 -0.03 0.01 -0.01 0.02 0.01 0.00 -0.22 0.01 -0.01 0.44 -0.00 -0.01 -0.53 -0.00 0.01 -0.31 -0.01 0.02 0.32 -0.01 0.01 0.05 0.01 -0.00 0.08 0.15 0.07 0.07 0.07 0.13 -0.11 -0.02 -0.00 0.08 -0.13 -0.01 -0.10 -0.17 -0.02 -0.07 -0.20 -0.04 0.09 -0.07 -0.05 -0.03 -0.06 -0.02 0.01 -0.04 0.03 -0.05 0.03 -0.03 0.11 0.07 -0.02 0.01 0.16 -0.10 -0.16 0.27 0.02 0.07 0.20 0.08 -0.37 -0.16 -0.02 -0.10 -0.20 -0.03 0.20 -0.02 0.03 -0.16 0.03 -0.03 0.20 0.18 -0.12 -0.31 0.26 0.08 0.21 -0.08 0.06 0.11 0.10 -0.03 0.03 0.14 -0.10 -0.08 0.06 -0.15 -0.05 0.09 0.18 -0.03 0.17 0.11 -0.07 0.11 -0.03 0.04 -0.13 -0.02 0.00 -0.17 0.13 -0.01 -0.11 0.18 -0.06 -0.02 -0.02 0.08 -0.08 -0.15 -0.03 -0.14 -0.10 -0.04 -0.06 0.02 0.06 0.24 -0.09 0.09 0.29 0.11 -0.11 0.18 -0.16 0.12 -0.25 -0.21 -0.00 0.19 -0.03 0.22 -0.22 -0.11 -0.24 -0.14 0.16 -0.11 0.00 0.01 0.14 -0.09 -0.01 -0.12 -0.12 0.05 -0.02 -0.05 0.05 -0.12 0.02 -0.05 -0.06 0.03 -0.04 -0.12 0.06 0.01 0.07 0.11 0.01 0.01 0.11 -0.04 -0.05 0.07 -0.07 -0.10 -0.00 0.04 0.19 -0.02 0.06 -0.16 -0.02 0.04 -0.06 -0.07 -0.02 0.15 -0.19 0.11 0.38 -0.00 -0.04 -0.18 0.04 0.06 0.22 0.13 0.04 0.01 -0.07 0.04 0.56 0.02 0.02 -0.17 -0.05 -0.06 0.16 0.01 -0.05 0.26 -0.13 0.16 -0.03 -0.08 0.06 0.01 -0.13 -0.14 0.08 -0.07 0.10 -0.02 0.01 -0.01 0.02 -0.03 -0.12 0.01 0.24 -0.17 -0.01 0.19 0.05 -0.00 0.17 0.19 0.05 0.19 0.05 -0.01 -0.03 -0.16 0.05 -0.13 -0.07 -0.06 -0.04 0.11 0.03 0.19 0.02 -0.15 0.21 -0.01 0.03 -0.04 -0.10 -0.03 0.31 -0.04 -0.06 0.36 0.05 -0.14 -0.29 -0.06 -0.09 -0.05 0.18 0.17 -0.18 -0.05 -0.08 0.00 -0.00 -0.19 0.02 -0.01 0.16 0.02 -0.01 0.09 0.02 0.01 -0.03 0.02 0.02 -0.00 0.01 0.00 0.03 -0.05 0.01 -0.01 -0.05 0.01 -0.08 -0.03 0.01 0.12 -0.01 -0.02 0.05 0.00 -0.01 -0.10 0.01 -0.02 -0.09 0.01 0.01 0.03 0.05 -0.05 -0.08 0.01 0.02 0.03 0.02 -0.02 0.05 -0.07 -0.03 0.00 0.01 -0.02 0.03 0.03 0.03 0.44 0.10 0.03 0.80 0.01 0.00 -0.07 0.01 -0.00 0.05 0.10 -0.11 0.09 0.06 -0.04 -0.12 -0.07 0.02 -0.04 -0.10 0.00 0.09 -0.14 -0.03 -0.08 0.02 -0.06 0.03 0.02 0.01 0.07 0.02 0.05 -0.14 0.07 -0.05 0.08 0.07 -0.03 -0.17 -0.00 0.10 0.10 -0.06 0.05 -0.14 0.11 -0.12 0.07 -0.07 0.00 0.16 -0.15 -0.02 -0.21 0.09 0.05 0.02 0.13 -0.06 0.40 -0.06 0.15 0.63 -0.01 0.01 0.14 -0.01 0.08 0.07 0.02 -0.03 0.06 0.07 -0.09 -0.04 0.05 -0.01 -0.07 -0.05 0.00 0.11 -0.07 -0.01 -0.23 -0.10 -0.02 0.17 0.03 -0.04 -0.07 0.03 -0.00 -0.18 0.02 0.02 0.27 0.04 -0.02 -0.06 0.04 -0.00 -0.05 -0.01 0.09 0.07 -0.07 0.02 -0.03 0.04 -0.06 0.14 -0.06 -0.00 -0.41 -0.10 -0.00 0.58 0.08 0.05 0.10 0.06 -0.02 -0.26 -0.04 0.09 0.10 -0.08 -0.02 -0.21 0.01 0.07 0.04 0.03 -0.09 -0.17 0.12 -0.19 -0.04 0.10 0.02 0.12 -0.04 -0.00 -0.03 -0.08 -0.01 0.04 -0.11 -0.00 -0.02 0.04 -0.03 0.02 0.05 -0.01 0.04 0.02 -0.01 -0.06 0.02 -0.04 0.00 0.03 0.03 0.15 -0.05 0.15 -0.17 -0.18 0.01 0.23 0.05 -0.15 0.15 -0.09 -0.01 0.07 -0.12 0.02 -0.17 0.11 0.09 -0.11 0.01 -0.03 -0.13 -0.05 0.09 -0.68 -0.19 -0.05 0.01 0.06 0.15 -0.04 0.21 -0.11 0.03 0.02 0.08 0.01 0.03 0.10 0.02 -0.10 -0.15 -0.01 -0.05 -0.29 0.00 0.14 -0.04 -0.00 0.23 0.01 0.01 0.09 0.39 -0.01 -0.08 0.02 0.01 -0.15 -0.05 0.00 -0.11 -0.01 -0.03 -0.14 -0.16 0.01 -0.03 -0.04 -0.05 -0.15 0.07 -0.14 -0.13 -0.30 -0.01 0.04 0.19 -0.03 0.11 -0.19 -0.01 -0.19 -0.05 0.02 -0.09 -0.15 0.15 -0.13 0.25 0.11 -0.01 0.22 -0.00 0.29 -0.17 0.03 0.11 0.03 0.01 -0.02 0.05 0.04 0.05 -0.01 -0.03 -0.05 0.10 0.01 -0.14 0.02 -0.01 0.02 -0.02 0.00 0.08 -0.25 -0.00 0.10 0.06 0.02 -0.05 0.34 0.00 -0.18 0.09 -0.04 -0.17 -0.16 0.01 -0.08 -0.04 -0.04 -0.11 0.02 -0.17 -0.06 0.10 0.07 -0.13 -0.01 0.01 0.19 0.25 0.02 -0.07 0.34 0.03 -0.07 -0.16 0.16 -0.21 0.32 0.09 0.05 -0.10 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.01 0.00 -0.11 0.00 -0.00 0.03 0.00 -0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.03 -0.00 -0.00 0.06 0.00 -0.01 -0.02 0.00 -0.00 -0.02 0.00 0.00 0.02 -0.00 -0.00 0.02 0.01 -0.01 -0.03 0.00 -0.01 0.48 0.01 0.00 0.55 0.00 -0.01 0.63 -0.00 -0.01 0.05 0.00 -0.00 -0.07 -0.02 -0.00 -0.11 -0.00 0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.05 -0.00 0.01 -0.04 0.00 -0.00 0.30 -0.00 0.00 -0.07 -0.01 0.00 -0.01 0.00 -0.00 -0.12 0.00 -0.01 0.06 0.00 0.00 -0.21 0.00 0.01 0.04 -0.01 -0.00 0.09 -0.01 -0.01 -0.07 -0.00 0.01 -0.01 -0.02 -0.02 -0.14 -0.00 0.00 -0.19 -0.00 -0.00 0.49 0.01 0.00 0.63 0.00 0.00 0.20 -0.01 -0.00 0.05 0.03 0.02 0.28 0.00 0.00 -0.09 0.06 -0.03 0.02 -0.06 0.12 0.00 -0.04 0.08 0.01 -0.04 0.25 0.00 0.10 0.14 -0.00 0.05 0.03 0.01 0.03 0.03 0.01 0.07 -0.31 -0.01 0.04 -0.25 0.00 -0.02 -0.28 -0.01 -0.01 -0.11 -0.01 -0.10 -0.13 0.01 -0.02 0.02 -0.03 -0.19 0.11 -0.10 0.27 0.15 -0.02 0.08 -0.04 -0.04 0.15 0.21 -0.05 -0.11 -0.29 0.00 -0.18 -0.12 0.06 -0.10 0.23 0.07 -0.05 0.36 0.01 0.00 -0.01 0.04 0.00 -0.00 -0.07 -0.00 0.00 -0.13 0.00 -0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.19 -0.00 -0.01 -0.08 -0.00 0.01 -0.07 -0.04 0.10 0.58 -0.00 -0.00 0.12 -0.00 0.00 0.06 0.00 0.01 0.01 0.00 0.01 -0.33 -0.03 0.03 0.25 0.10 -0.01 0.61 0.00 -0.00 0.06 0.03 -0.02 0.05 0.07 -0.07 -0.17 -0.09 -0.04 0.21 -0.07 0.06 0.04 0.03 -0.02 0.00 0.07 0.01 0.01 0.04 0.00 -0.01 0.02 -0.02 0.00 -0.01 -0.06 -0.03 -0.05 0.04 0.03 -0.03 0.06 -0.12 0.05 0.06 0.02 0.02 0.00 -0.04 0.26 0.05 0.79 0.09 -0.02 -0.04 0.06 0.05 -0.01 0.01 -0.05 0.06 -0.17 0.04 0.14 0.09 0.07 0.09 0.08 -0.06 0.16 -0.10 -0.01 -0.08 -0.13 0.09 0.03 -0.10 0.07 -0.14 0.16 0.06 0.17 0.12 -0.13 0.03 -0.05 -0.01 0.00 -0.09 0.00 0.01 -0.07 0.02 -0.02 -0.03 -0.02 0.00 0.02 0.10 -0.02 0.07 -0.02 0.02 0.02 -0.09 -0.10 -0.09 -0.15 0.02 -0.01 -0.03 -0.02 -0.18 0.20 0.66 -0.20 -0.01 -0.04 -0.07 -0.05 -0.01 -0.01 0.11 0.06 0.28 -0.03 0.11 -0.16 -0.15 0.04 -0.04 0.03 0.04 0.18 0.08 -0.06 -0.20 0.16 -0.02 0.11 -0.17 0.06 0.04 -0.05 -0.09 -0.05 -0.03 -0.01 -0.02 -0.16 -0.00 0.12 0.07 0.00 -0.02 0.08 -0.00 0.01 -0.17 -0.00 -0.00 0.03 0.01 -0.05 0.19 -0.01 -0.08 0.02 0.03 0.00 -0.16 0.01 0.10 -0.00 0.02 0.64 -0.23 -0.09 -0.14 -0.17 -0.02 0.07 0.17 -0.02 0.01 0.12 -0.01 -0.07 0.20 -0.00 0.01 -0.17 -0.02 0.12 -0.09 -0.12 -0.01 0.19 0.03 -0.14 0.11 -0.01 0.05 -0.07 0.01 0.08 -0.00 -0.02 0.09 0.06 0.00 0.01 0.24 0.00 -0.20 -0.09 0.00 0.17 -0.12 -0.00 0.07 0.17 -0.00 -0.04 -0.14 0.00 -0.23 -0.03 0.00 -0.11 0.07 0.00 0.01 -0.11 0.01 0.10 -0.05 0.00 0.30 -0.07 0.06 0.18 0.25 -0.02 -0.17 -0.16 -0.01 0.27 0.04 0.03 -0.49 -0.02 -0.01 0.12 -0.12 0.01 0.13 -0.15 -0.05 0.10 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.09 -0.00 -0.00 -0.12 -0.00 -0.00 0.01 -0.00 0.00 0.03 0.00 -0.00 -0.04 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.53 -0.00 0.00 -0.52 -0.01 -0.01 0.62 0.00 -0.01 0.13 -0.00 -0.00 -0.04 0.00 0.00 0.05 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.04 0.00 0.00 -0.14 -0.00 -0.00 0.04 0.00 0.01 0.06 -0.00 0.01 -0.06 -0.00 -0.01 -0.01 -0.01 0.00 0.04 0.00 -0.00 0.08 0.00 -0.00 -0.17 0.01 -0.01 0.76 -0.02 -0.04 -0.44 0.06 -0.01 0.40 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.05 0.14 0.00 0.02 -0.17 0.01 -0.11 -0.29 -0.01 -0.04 0.32 0.00 -0.02 0.06 -0.00 0.07 -0.07 0.01 0.01 0.04 -0.03 0.02 -0.00 0.02 -0.02 -0.01 -0.03 -0.01 -0.01 0.02 0.00 0.01 0.04 0.48 -0.19 -0.08 -0.23 -0.10 0.03 0.09 0.57 -0.01 -0.02 0.04 0.16 -0.02 0.01 0.13 -0.03 0.01 -0.10 -0.01 -0.03 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.02 0.01 0.01 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 -0.10 0.00 0.00 0.06 0.00 -0.02 -0.13 0.00 0.00 0.08 -0.02 0.03 0.10 -0.04 0.02 -0.03 0.02 0.01 0.05 -0.02 -0.06 -0.08 0.00 -0.02 0.53 0.00 0.06 0.68 -0.07 0.01 -0.43 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 0.00 -0.00 -0.14 -0.00 -0.01 0.11 0.00 0.01 -0.04 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.79 -0.01 -0.00 -0.55 0.00 0.01 0.16 -0.00 -0.00 0.07 0.00 0.00 0.03 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.04 0.05 -0.00 0.07 -0.07 0.01 0.02 -0.05 -0.00 0.04 -0.01 0.00 0.02 0.01 -0.00 0.06 0.01 -0.00 0.02 -0.10 -0.00 -0.10 0.20 0.00 -0.14 -0.07 -0.01 -0.04 -0.05 0.01 -0.01 0.12 -0.01 0.05 -0.05 0.00 -0.02 0.04 -0.03 0.03 -0.01 -0.01 0.08 -0.11 0.01 0.46 0.66 0.00 -0.08 -0.07 0.03 0.00 0.13 0.04 0.18 -0.36 -0.01 -0.03 0.00 -0.00 0.01 0.00 0.02 0.00 0.14 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 -0.00 0.03 0.02 0.01 -0.03 0.01 -0.01 -0.13 -0.14 -0.01 0.88 0.08 -0.07 -0.02 0.01 -0.00 0.01 -0.04 -0.00 -0.05 -0.05 -0.00 0.04 -0.02 0.01 0.24 -0.02 0.02 -0.08 -0.27 0.05 0.00 0.01 0.00 -0.03 -0.01 0.00 0.02 -0.05 0.00 -0.09 0.09 -0.01 -0.03 -0.09 -0.00 0.06 0.03 -0.00 0.01 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 0.02 0.00 -0.04 0.04 0.00 0.03 -0.06 0.00 0.03 0.05 0.00 0.06 -0.07 0.00 -0.04 0.04 -0.00 0.19 -0.06 0.04 0.04 0.03 0.00 0.17 -0.34 -0.00 0.26 0.48 0.00 0.05 -0.06 -0.01 0.24 -0.10 -0.02 -0.26 0.56 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 -0.05 0.01 -0.00 0.08 -0.05 -0.00 0.03 0.10 0.00 -0.03 -0.06 -0.00 -0.01 0.03 -0.00 0.05 -0.02 0.00 -0.01 -0.05 -0.00 -0.04 0.06 0.00 -0.05 -0.05 -0.00 0.03 0.03 0.01 0.03 -0.00 -0.00 -0.02 -0.02 -0.01 0.02 0.01 0.03 0.08 -0.07 -0.00 -0.24 0.51 0.01 -0.02 -0.15 -0.01 -0.09 -0.05 0.01 0.44 -0.06 -0.01 -0.26 0.56 0.03 0.01 -0.05 -0.00 -0.03 0.03 -0.01 0.18 0.01 0.00 -0.12 0.20 -0.00 -0.02 0.08 0.00 0.01 -0.07 -0.00 -0.02 0.04 0.00 0.03 -0.02 0.00 -0.01 -0.03 -0.00 -0.06 0.08 0.00 0.02 -0.11 0.00 -0.06 0.00 -0.01 0.03 -0.08 0.01 -0.06 0.01 0.00 -0.13 0.04 -0.01 0.25 -0.08 0.00 -0.24 0.49 0.00 0.08 0.04 -0.00 0.28 -0.13 -0.03 -0.08 -0.07 -0.02 0.16 -0.56 -0.03 0.06 -0.09 -0.00 0.02 -0.10 0.00 -0.12 -0.06 -0.00 -0.06 0.07 -0.00 0.05 -0.05 -0.00 0.03 0.00 -0.00 -0.04 0.00 0.00 0.01 0.02 0.00 0.01 -0.02 -0.00 -0.01 0.04 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.00 0.10 0.05 0.00 0.59 -0.11 0.01 0.24 -0.00 0.00 -0.19 0.29 0.00 -0.08 -0.14 -0.00 0.02 -0.02 -0.00 -0.57 0.11 0.01 0.06 0.18 -0.02 0.04 0.01 0.00 0.01 -0.02 0.00 -0.05 0.04 -0.00 0.00 -0.13 0.01 -0.05 -0.03 -0.00 0.07 -0.05 -0.00 -0.04 0.12 0.00 -0.07 -0.12 0.00 -0.03 0.08 -0.00 -0.05 -0.14 -0.00 0.08 0.09 -0.00 -0.06 -0.00 0.00 0.01 0.03 -0.00 0.00 0.02 -0.00 -0.05 0.04 -0.03 0.60 -0.06 0.00 -0.15 0.32 -0.00 0.27 0.44 0.00 0.29 0.09 0.00 0.13 0.02 0.03 0.03 -0.04 0.01 0.07 0.05 0.00 -0.00 0.03 -0.00 0.03 0.00 0.00 -0.00 -0.02 -0.00 -0.05 -0.17 -0.00 0.05 0.07 0.00 -0.05 -0.02 -0.00 0.01 0.10 0.00 0.06 -0.04 0.00 0.00 0.06 0.00 -0.03 -0.01 -0.00 -0.04 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.17 0.02 0.00 0.69 0.06 0.00 -0.05 -0.03 0.00 -0.31 -0.42 -0.01 0.11 -0.02 -0.00 0.36 -0.02 0.00 -0.02 -0.00 0.00 -0.03 0.04 0.00 0.00 -0.04 0.00 -0.03 -0.01 -0.00 -0.06 0.01 -0.00 0.06 0.03 0.00 -0.01 0.00 -0.00 -0.00 -0.06 -0.00 0.03 0.03 0.00 0.01 -0.00 -0.00 -0.02 -0.03 -0.00 -0.01 -0.00 -0.00 -0.17 -0.06 0.00 0.04 0.07 -0.00 0.04 0.04 -0.00 0.11 -0.03 0.01 -0.44 0.01 0.00 0.00 -0.07 0.00 -0.03 -0.08 0.00 0.70 -0.04 -0.00 0.47 0.03 0.02 0.04 0.06 -0.02 0.04 0.03 0.00 -0.00 0.03 -0.00 -0.01 -0.03 0.00 0.12 0.05 -0.00 -0.12 0.08 0.00 -0.07 -0.05 0.00 0.01 0.08 0.00 -0.01 0.00 -0.00 0.03 -0.00 0.00 0.02 -0.01 -0.00 0.01 -0.08 -0.00 -0.05 0.16 0.01 -0.17 0.04 -0.00 0.14 -0.12 -0.00 0.04 -0.04 0.00 0.35 -0.06 -0.00 0.29 -0.48 -0.00 -0.06 -0.07 -0.00 0.58 -0.12 0.00 -0.12 0.04 -0.00 0.04 0.15 0.02 0.01 -0.09 -0.00 -0.01 0.06 -0.00 0.07 -0.00 0.00 0.03 0.04 -0.00 -0.01 -0.08 -0.00 0.03 0.11 0.00 0.07 -0.11 -0.00 0.05 -0.01 0.00 -0.07 -0.01 -0.00 -0.07 -0.07 -0.00 -0.03 0.06 0.00 0.10 0.01 0.00 -0.03 0.02 -0.00 0.02 -0.13 -0.00 -0.12 0.01 -0.00 -0.12 0.13 0.00 -0.21 0.48 0.00 0.15 0.13 0.00 0.61 0.04 0.00 -0.30 0.05 -0.02 -0.12 0.21 0.03 -0.11 0.01 -0.00 -0.03 -0.05 0.01 -0.02 0.07 -0.01 0.10 0.02 0.00 -0.08 0.07 0.00 -0.10 -0.01 0.00 0.02 0.03 0.00 0.11 0.04 0.00 0.00 -0.04 -0.00 -0.14 -0.05 -0.00 -0.09 0.11 0.00 0.03 -0.13 -0.00 0.23 -0.04 0.00 -0.12 0.04 0.00 0.11 0.07 -0.01 0.32 -0.01 -0.00 0.26 -0.45 -0.00 0.01 -0.15 0.00 0.33 0.11 0.00 -0.49 0.04 -0.01 -0.15 0.09 0.01 0.05 -0.05 0.00 0.08 -0.04 -0.00 -0.15 -0.06 -0.00 0.12 -0.02 -0.00 -0.06 -0.02 -0.00 -0.01 0.06 0.00 0.05 -0.06 -0.00 0.05 0.03 0.00 -0.03 -0.03 -0.00 -0.07 -0.01 -0.00 0.00 -0.01 0.00 0.11 0.15 0.00 -0.07 -0.15 0.01 -0.06 0.26 0.00 0.18 -0.09 0.05 -0.02 0.07 -0.00 -0.04 0.14 0.00 0.05 0.01 0.00 0.32 -0.02 -0.00 0.37 -0.22 0.01 0.28 -0.59 -0.07 -0.05 -0.04 0.00 0.02 0.00 -0.00 -0.03 -0.07 0.00 0.11 0.26 -0.00 0.09 -0.01 0.00 -0.15 0.00 0.00 0.08 0.06 -0.00 -0.08 -0.11 -0.00 -0.07 0.05 0.00 0.19 -0.05 -0.00 -0.11 0.06 0.00 0.02 -0.25 -0.00 -0.04 0.04 0.00 0.02 0.05 0.00 0.20 -0.09 0.06 0.50 -0.00 -0.00 0.09 0.07 0.00 0.13 0.23 0.00 -0.04 0.06 0.01 0.54 -0.03 -0.02 0.06 -0.06 -0.04 -0.16 -0.04 0.00 0.03 0.04 -0.00 0.03 -0.01 0.00 -0.09 -0.11 -0.00 0.35 -0.01 -0.00 -0.04 -0.11 -0.00 -0.10 0.13 0.00 -0.03 -0.05 -0.00 0.04 0.02 -0.00 0.07 -0.01 0.00 -0.17 -0.05 -0.00 0.08 0.18 0.00 0.09 -0.08 0.00 -0.08 0.02 0.00 -0.13 -0.00 0.01 0.18 -0.13 0.00 0.08 -0.27 -0.00 -0.05 -0.06 0.00 0.62 -0.10 -0.00 -0.33 -0.04 -0.00 -0.05 -0.08 -0.01 -0.17 0.08 0.00 -0.02 -0.04 0.00 -0.02 0.05 -0.01 0.24 -0.00 0.00 -0.16 -0.03 -0.00 0.14 0.03 -0.00 0.02 -0.06 -0.00 -0.19 -0.04 -0.00 0.10 0.04 0.00 0.26 0.05 0.00 -0.08 -0.09 -0.00 -0.24 0.08 -0.00 0.23 -0.05 0.00 -0.08 0.04 0.00 0.07 0.05 -0.00 -0.32 0.04 -0.00 -0.20 0.38 0.00 -0.12 0.15 -0.00 0.15 -0.13 -0.01 -0.48 0.04 0.00 -0.09 0.04 0.01 -0.10 -0.03 0.00 0.01 0.02 -0.00 -0.02 -0.02 0.00 0.07 0.13 -0.00 -0.09 0.05 -0.00 0.39 -0.13 -0.00 -0.26 0.15 0.00 -0.01 0.00 0.00 0.12 0.01 -0.00 -0.08 -0.05 -0.00 -0.12 0.09 0.00 0.17 -0.14 0.00 -0.09 0.01 -0.00 0.02 -0.00 -0.00 0.05 -0.03 0.01 -0.60 -0.14 0.00 -0.13 -0.22 -0.00 -0.15 -0.19 -0.00 0.21 0.09 0.01 0.21 -0.03 -0.01 0.03 -0.03 0.00 -0.07 -0.05 0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 0.24 0.14 -0.00 0.22 -0.05 -0.00 0.05 -0.04 -0.00 -0.09 0.05 0.00 0.10 0.03 -0.00 -0.02 -0.03 -0.00 -0.29 -0.08 -0.00 0.42 -0.01 -0.00 -0.28 0.05 -0.00 0.06 0.00 -0.00 -0.01 -0.02 -0.00 0.07 -0.03 0.01 -0.01 -0.05 -0.00 0.00 -0.16 0.01 0.04 -0.11 -0.00 -0.57 0.03 0.00 -0.12 0.03 0.01 -0.02 0.01 0.00 -0.32 -0.01 0.00 0.42 0.50 -0.00 -0.31 -0.28 0.01 -0.09 0.05 0.00 -0.06 0.02 -0.00 0.03 -0.00 0.00 -0.01 0.02 0.00 0.04 0.01 0.00 -0.07 -0.01 -0.00 0.04 -0.00 -0.00 0.02 -0.01 -0.00 -0.09 -0.04 0.00 0.15 -0.01 -0.01 -0.15 -0.19 -0.01 -0.03 -0.39 0.06 -0.02 -0.00 0.00 0.01 -0.03 -0.00 0.03 -0.02 0.00 -0.02 -0.01 0.01 -0.20 0.03 0.04 -0.20 -0.18 0.05 0.10 -0.00 0.00 0.05 0.07 0.00 -0.03 -0.04 0.00 -0.02 0.04 0.00 0.08 0.07 0.00 -0.17 0.04 0.00 0.14 -0.14 -0.00 -0.37 -0.07 -0.00 0.63 0.04 0.00 -0.33 -0.00 0.00 0.00 0.04 0.00 0.07 -0.04 0.00 -0.02 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.06 0.01 0.05 0.06 0.00 -0.05 0.28 0.01 -0.30 0.22 -0.00 0.03 0.06 0.00 0.02 -0.01 0.01 -0.01 -0.03 0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.11 0.97 -0.10 -0.16 -0.07 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.08 -0.03 0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.10 -0.00 0.87 0.42 -0.01 -0.17 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.08 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 0.06 0.91 -0.13 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.06 -0.01 0.35 0.14 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.07 0.04 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 0.01 -0.01 -0.17 0.03 -0.00 -0.07 -0.00 0.14 0.07 -0.00 0.70 -0.42 -0.00 -0.00 -0.08 -0.00 0.01 0.08 -0.01 0.46 0.19 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.04 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.06 -0.03 0.01 -0.02 -0.33 0.05 0.00 0.08 0.00 -0.09 -0.04 0.00 -0.45 0.27 0.00 -0.00 -0.06 -0.00 0.02 0.13 -0.01 0.69 0.28 -0.09 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.02 -0.00 0.04 0.99 0.02 0.01 0.05 -0.00 0.07 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.09 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 0.01 0.98 0.01 0.11 0.05 -0.00 0.07 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 14.00307 177.05785 786.29517 3804.70208 4590.27418 0.99994 0.01114 -4.1E-4 -0.01114 0.99993 -0.00326 3.7E-4 0.00326 0.99999 asymmetric 1 0.11015 0.02276 0.01887 2.29525 0.47434 0.39317 397322.9 135.58 169.89 301.98 328.47 347.93 444.58 503.96 542.96 597.55 611.46 642.76 676.86 715.46 739.54 800.33 889.43 903.80 960.31 990.88 1012.06 1073.14 1126.29 1152.96 1165.04 1193.91 1252.51 1307.57 1345.19 1352.95 1375.72 1458.59 1489.29 1559.73 1609.58 1619.86 1704.93 1736.14 1754.14 1780.46 1890.16 1927.12 1975.40 1985.97 2018.86 2117.90 2167.14 2228.44 2342.32 2584.57 2604.94 4578.64 4587.08 4625.34 4634.35 4636.35 4639.39 4656.14 0.151332 0.161564 0.162509 0.116070 -553.349038 -553.338806 -553.337861 -553.384300 101.383 42.569 97.739 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 30.997 99.606 36.607 25.321 1 0.603 1.953 3.570 2 0.608 1.934 3.132 3 0.642 1.826 2.045 4 0.651 1.798 1.892 5 0.658 1.776 1.789 6 0.698 1.657 1.368 7 0.727 1.575 1.165 8 0.748 1.518 1.050 9 0.779 1.437 0.908 10 0.787 1.416 0.875 11 0.806 1.368 0.806 12 0.827 1.316 0.736 13 0.853 1.256 0.665 14 0.869 1.219 0.624 15 0.912 1.126 0.531 16 0.978 0.993 0.419 0.408993e-53 -53.388284 -122.931067 0.165838e+17 16.219683 37.347200 0.332944e-67 -67.477629 -155.372983 1 0.218023e+01 0.338502 0.779431 2 0.173142e+01 0.238402 0.548941 3 0.946346e+00 -0.023950 -0.055147 4 0.863356e+00 -0.063810 -0.146929 5 0.810163e+00 -0.091428 -0.210520 6 0.612316e+00 -0.213024 -0.490507 7 0.526637e+00 -0.278489 -0.641244 8 0.479986e+00 -0.318771 -0.733998 9 0.424288e+00 -0.372339 -0.857342 10 0.411582e+00 -0.385543 -0.887746 11 0.384876e+00 -0.414679 -0.954833 12 0.358408e+00 -0.445622 -1.026083 13 0.331312e+00 -0.479763 -1.104696 14 0.315754e+00 -0.500651 -1.152791 15 0.280423e+00 -0.552186 -1.271456 16 0.237015e+00 -0.625223 -1.439630 0.135001e+03 2.130338 4.905285 1 0.273683e+01 0.437248 1.006800 2 0.230217e+01 0.362137 0.833852 3 0.157031e+01 0.195986 0.451275 4 0.149769e+01 0.175422 0.403923 5 0.145203e+01 0.161976 0.372964 6 0.129053e+01 0.110767 0.255050 7 0.122619e+01 0.088556 0.203909 8 0.119310e+01 0.076677 0.176555 9 0.115576e+01 0.062867 0.144758 10 0.114761e+01 0.059795 0.137682 11 0.113098e+01 0.053453 0.123080 12 0.111519e+01 0.047348 0.109023 13 0.109981e+01 0.041316 0.095134 14 0.109136e+01 0.037966 0.087420 15 0.107327e+01 0.030709 0.070709 16 0.105333e+01 0.022565 0.051958 0.100000e+01 0.000000 0.000000 0.926033e+08 7.966627 18.343836 0.132653e+07 6.122718 14.098079 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2906 -2.0592 -0.0407 2.4306 32.9691 -44.2304 -77.3339 -3.6849 -0.3509 -0.9639 62.5008 -14.6987 -47.8021 -3.6849 -0.3509 -0.9639 5.1010 -3.5395 0.0319 -8.7719 -16.1908 2.4071 -0.4092 1.0933 -1.4049 3.1402 -907.7671 -461.0160 -76.3290 -7.8301 -15.2503 -11.1918 -6.9124 -0.1775 -0.7520 -330.2422 -503.2988 -124.4079 -9.8164 2.2581 -0.3534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -553.50037 2.509E-9 1.361E-5 0.1513323 0.1615644 31.8011964,3.7562465,-35.5574428,25.1777023,0.1003096,0.4002401 C01 [X(C13H7N1)] -0.0179333 0.9556073 -0.0304243 -0.0224954 -0.2580712 -0.0566588 -0.0723785 0.8803061 0.0010255 -0.1687979 -0.1343603 0.2168426 -0.3410743 -0.3309026 0.0211362 -0.0465385 -0.4485145 -0.0035149 0.0519096 0.0902239 0.0076196 1.1685209 0.4785453 0.0015627 0.3245311 0.3954709 -0.0169001 -0.1581404 -0.0216996 0.1251577 0.7484405 0.0109164 0.0081304 -0.2626477 0.513178 -0.008567 0.1092293 0.0270171 0.1677226 -0.3334364 -0.1937034 0.0010469 -0.1959325 -0.023702 -0.0026458 0.0044658 -0.0042173 -0.0409357 -0.0323634 -0.2601077 0.0023235 -0.002003 0.1347032 -0.0030248 0.0063042 -0.0117675 -0.0533796 -0.0172668 0.0842387 0.0003391 -0.5545648 -0.3244243 -0.0043914 0.0131037 -0.009617 0.0949769 0.658738 0.1680025 -0.0041472 0.5799477 0.2010628 0.0134851 -0.0091863 0.0211581 0.1394773 -0.5548789 -0.0086419 -0.0037961 0.0519143 -0.2814338 0.0097827 -0.0184739 -0.0038501 0.10858 0.5158785 0.1762419 -0.0057149 0.0283074 0.2955206 -0.0110259 0.0020982 -0.013953 0.0054641 -0.3620689 -0.0291825 0.0035869 -0.0440775 -0.2177524 0.0091793 0.0128829 0.0085601 0.0791705 0.4074516 -0.0879581 -0.0285459 0.3362945 0.0637026 -0.0168305 0.1773605 0.016137 -0.0102795 -0.2833849 0.3313808 0.0565064 -0.0747126 -0.285259 -0.0103631 0.2198973 0.0713049 0.038237 0.3198459 -0.0770871 -0.0099157 -0.1943295 0.3078539 0.009038 0.1101276 0.0169855 0.2442151 0.0952388 -0.0310833 -0.000776 -0.0032547 0.1994657 -0.000946 -0.0002612 -0.0045164 0.1711275 0.2091174 0.1490166 -0.001398 0.0662 0.221546 -0.0002298 -0.0004033 0.0111945 0.1602937 0.4750617 0.0735643 0.001786 0.0550325 0.1996094 0.0015958 -0.0044212 0.0024034 0.2181182 0.0923736 -0.0650362 0.0011054 -0.04404 0.1272422 -0.0009212 0.007676 0.0017416 0.1560195 0.0791886 0.0144203 0.0004034 -0.0406754 0.2464563 0.0025 -0.0773604 -0.0074598 0.1556079 0.2830505 0.1065275 0.0042692 0.1862071 0.3674582 0.0143955 -0.1275021 -0.0014617 0.2080986 -1.1059372 -0.2510802 0.0087565 -0.0932799 -0.5724899 0.0183585 -0.1505084 -0.0538233 -0.1921339 227.4144251|58.9463007|168.3853763|1.4615924|-0.6087913|42.8332257 -0.000018170 -0.000010880 -0.000015903 0.000049539 -0.000011938 0.000008416 -0.000039199 0.000037702 -0.000000509 -0.000011316 0.000018885 -0.000000244 0.000000573 0.000009233 -0.000000800 0.000004019 0.000004597 0.000003079 0.000008058 -0.000009178 -0.000006193 -0.000009274 0.000007916 0.000015805 -0.000000519 -0.000014238 -0.000009324 0.000017290 -0.000007390 0.000000901 -0.000015136 -0.000008882 0.000001306 0.000028257 -0.000002329 -0.000002269 -0.000031794 0.000013949 0.000005384 -0.000004983 -0.000000214 0.000001931 -0.000000555 -0.000000781 -0.000000211 -0.000003742 -0.000000609 0.000001078 0.000000555 0.000000159 -0.000003511 -0.000001202 0.000001264 -0.000001315 -0.000003080 0.000001181 0.000000257 0.000009975 -0.000006011 0.000002819 0.000020703 -0.000022437 -0.000000697 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3652,1.6582,.0182;.9656,.4153,-.0088;-.5168,.4743,.034;-2.4893,-.7405,.006;-3.1998,-1.9804,.0206;-4.565,-2.0159,.0022;-5.3988,-.8025,-.0271;-4.5573,.1983,-.0456;-3.256,.5672,-.0327;-2.5629,1.7797,-.0491;-1.1627,1.7679,-.029;-.3798,2.9668,-.0514;1.0216,2.9668,-.0332;1.5034,-.5182,-.1515;-2.6197,-2.8964,.048;-5.1236,-2.95,.0037;-6.4847,-.8269,-.0379;-3.1164,2.7121,-.0861;-.8598,3.9399,.039;1.6389,3.8507,.0977;-1.1694,-.6693,.0366; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3652,1.6582,.0182;.9656,.4153,-.0089;-.5168,.4743,.034;-2.4893,-.7405,.006;-3.1998,-1.9804,.0206;-4.5651,-2.0159,.0022;-5.3988,-.8025,-.0271;-4.5573,.1983,-.0456;-3.256,.5672,-.0327;-2.5629,1.7797,-.0491;-1.1627,1.7679,-.029;-.3798,2.9668,-.0514;1.0216,2.9668,-.0332;1.5034,-.5182,-.1515;-2.6197,-2.8964,.048;-5.1236,-2.95,.0037;-6.4847,-.8269,-.0379;-3.1164,2.7121,-.0861;-.8598,3.9399,.039;1.6389,3.8507,.0977;-1.1694,-.6693,.0366; chk=acridine-H2.d4.q2.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.d4.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.d4.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 45 746.4002177505 21 21 21 1.00e+00 60 F 0.000000 1.305810 0.000000 2.223517 1.484239 0.000000 4.539915 3.643118 2.316658 0.000000 5.837715 4.805315 3.636491 1.429194 0.000000 6.976201 6.041457 4.752904 2.436312 1.365849 0.000000 7.197824 6.479881 5.046506 2.910353 2.495094 1.472554 0.000000 6.100176 5.527337 4.050701 2.271738 2.567924 2.214734 1.307628 0.000000 4.748526 4.224399 2.741537 1.516333 2.548804 2.896072 2.543137 1.352688 0.000000 3.930533 3.783270 2.428396 2.521799 3.814310 4.291600 3.835414 2.545336 1.396718 0.000000 2.530741 2.521839 1.447286 2.837799 4.266446 5.088665 4.954942 3.740012 2.413236 1.400353 0.000000 2.182344 2.884837 2.497781 4.265814 5.694998 6.507444 6.276804 5.011643 3.745804 2.484958 1.432048 0.000000 1.353986 2.552239 2.929849 5.106039 6.503714 7.485945 7.445046 6.228107 4.904681 3.775947 2.491668 1.401523 0.000000 2.187333 1.086728 2.258483 4.001966 4.928268 6.252436 6.909158 6.103861 4.883024 4.671720 3.514167 3.962560 3.520137 0.000000 6.051858 4.881123 3.972893 2.160300 1.084532 2.135805 3.480430 3.652436 3.522471 4.677426 4.887225 6.277318 6.902404 4.764026 0.000000 7.958679 6.957303 5.740124 3.438288 2.154391 1.088379 2.165360 3.199235 3.982478 5.378689 6.160281 7.583920 8.530753 7.060806 2.504821 0.000000 8.234052 7.553181 6.108454 3.996556 3.482013 2.258360 1.086204 2.183046 3.516800 4.709036 5.920872 7.187621 8.410484 7.994831 4.384957 2.522282 0.000000 4.605035 4.684419 3.432175 3.510255 4.694498 4.945762 4.191072 2.897803 2.150120 1.084982 2.170614 2.748600 4.146125 5.637488 5.632051 6.008067 4.885939 0.000000 3.187060 3.969523 3.482561 4.956032 6.366052 7.014434 6.564844 5.261075 4.137910 2.752258 2.194054 1.088761 2.119344 5.049301 7.059235 8.102645 7.373469 2.572044 0.000000 2.210998 3.502397 4.006455 6.174891 7.577692 8.539063 8.437819 7.194040 5.895642 4.686743 3.493279 2.208779 1.086048 4.378110 7.978863 9.591170 9.375022 4.893138 2.500944 0.000000 3.441201 2.395137 1.316690 1.322176 2.416989 3.653091 4.231986 3.498268 2.426469 2.818998 2.438165 3.721951 4.245800 2.683641 2.657723 4.564918 5.318145 3.903842 4.619638 5.321763 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3612,.7635,.0159;-2.3468,1.5847,-.0258;-1.1381,.7253,.0322;1.1776,.6626,.0051;2.4507,1.3121,.0081;3.6129,.5947,.0024;3.647,-.8775,-.0008;2.3952,-1.2552,-.0126;1.104,-.8519,-.0067;-.1395,-1.4879,-.0118;-1.3051,-.7119,-.0054;-2.6163,-1.2875,-.0174;-3.7894,-.5207,-.0127;-2.2863,2.6576,-.1876;2.4662,2.3965,.0162;4.5915,1.071,-.0047;4.5694,-1.4511,-.0016;-.1862,-2.5717,-.0295;-2.7469,-2.3629,.0921;-4.7897,-.9205,.1253;.0338,1.3256,.024; 2.2952464 0.4743449 0.3931663 15 -553.650858131 PT12699.300S 2020-01-30T13:52:23.000 -14.65415 -10.61768 -10.59806 -10.57979 -10.57383 -10.55544 -10.54373 -10.54329 -10.54269 -10.53905 -10.53676 -10.53549 -10.52114 -10.49614 -1.29893 -1.22709 -1.20698 -1.15067 -1.11776 -1.09809 -1.07225 -1.00475 -0.98681 -0.94811 -0.91218 -0.88778 -0.86801 -0.84163 -0.83002 -0.81391 -0.80872 -0.77043 -0.76539 -0.75545 -0.74784 -0.72960 -0.72432 -0.71985 -0.69793 -0.68218 -0.65176 -0.60434 -0.59971 -0.58877 -0.55457 -0.46397 -0.45364 -0.41588 -0.36885 -0.34066 -0.29606 -0.28361 -0.24203 -0.22427 -0.22176 -0.21253 -0.20331 -0.19371 -0.19005 -0.18726 -0.18661 -0.17697 -0.17136 -0.16966 -0.16497 -0.16421 -0.15476 -0.14054 -0.13852 -0.13170 -0.12658 -0.12277 -0.11827 -0.11697 -0.11252 -0.10603 -0.09949 -0.09916 -0.09687 -0.09291 -0.09268 -0.08752 -0.08108 -0.07933 -0.07905 -0.07206 -0.06920 -0.06483 -0.06436 -0.06033 -0.04870 -0.04774 -0.04392 -0.04257 -0.03894 -0.03759 -0.03206 -0.02916 -0.02254 -0.01952 -0.01424 -0.00708 -0.00518 0.00271 0.00691 0.00723 0.01074 0.01695 0.01902 0.02257 0.02497 0.02781 0.03227 0.03838 0.04236 0.05059 0.05245 0.05696 0.06038 0.06858 0.07586 0.08087 0.08489 0.08665 0.08868 0.09311 0.09789 0.10407 0.10787 0.11583 0.12489 0.13173 0.13462 0.13958 0.14350 0.14861 0.15342 0.15506 0.16394 0.16482 0.17046 0.17518 0.17623 0.18437 0.18881 0.19388 0.19598 0.19742 0.20644 0.21525 0.22200 0.22910 0.23264 0.23845 0.24668 0.24933 0.25489 0.26390 0.26714 0.27283 0.27528 0.27552 0.28509 0.29130 0.29383 0.30343 0.30861 0.31502 0.31905 0.32773 0.33412 0.34095 0.34434 0.35166 0.35580 0.36154 0.36776 0.37502 0.38010 0.38151 0.38279 0.38736 0.39357 0.39844 0.40631 0.40885 0.41167 0.41305 0.41972 0.42392 0.42639 0.42977 0.43193 0.44922 0.45523 0.45842 0.46297 0.46667 0.47041 0.47623 0.48069 0.48757 0.49135 0.50488 0.51230 0.51350 0.51806 0.52507 0.54156 0.54492 0.55511 0.55640 0.56248 0.57394 0.58483 0.59023 0.59518 0.60657 0.61805 0.62365 0.62770 0.64103 0.64826 0.65430 0.66190 0.66747 0.68035 0.68339 0.68837 0.69891 0.70546 0.71395 0.71917 0.72832 0.74653 0.76145 0.77493 0.78060 0.78702 0.79487 0.81589 0.82300 0.83884 0.84410 0.85225 0.86436 0.87452 0.88207 0.89292 0.89930 0.90230 0.90953 0.93203 0.94046 0.95395 0.95900 0.96152 0.97882 0.98017 0.98724 0.99822 1.00672 1.02057 1.02593 1.02698 1.04155 1.05330 1.06647 1.07217 1.07942 1.09541 1.10291 1.11460 1.12203 1.12707 1.13358 1.13786 1.14769 1.15050 1.15869 1.16422 1.17040 1.17619 1.19223 1.19648 1.20607 1.21702 1.22398 1.23455 1.24869 1.25167 1.25934 1.27536 1.27850 1.28539 1.30222 1.31225 1.33883 1.35164 1.35360 1.36252 1.36878 1.38345 1.38754 1.39907 1.40983 1.42349 1.43191 1.45760 1.46961 1.49604 1.50352 1.52467 1.53298 1.54477 1.55256 1.56234 1.57242 1.58846 1.59138 1.61347 1.63963 1.64320 1.65384 1.67191 1.67751 1.69097 1.70000 1.71630 1.72551 1.73843 1.74803 1.75072 1.75995 1.76857 1.79356 1.80481 1.80859 1.82234 1.84340 1.85144 1.85678 1.86378 1.91754 1.92402 1.95010 1.97170 1.98922 1.99240 1.99399 2.02886 2.03972 2.04595 2.08513 2.09215 2.10303 2.13493 2.15891 2.17108 2.18294 2.19818 2.20781 2.23095 2.24702 2.27125 2.28095 2.29437 2.30331 2.32481 2.33091 2.33883 2.35031 2.36921 2.38137 2.38743 2.39665 2.41154 2.41747 2.42529 2.43100 2.44797 2.45313 2.46285 2.47503 2.48354 2.49246 2.49457 2.50268 2.51653 2.52880 2.54273 2.54975 2.55349 2.55730 2.57766 2.58966 2.59903 2.61695 2.62102 2.62318 2.64240 2.64424 2.65514 2.66472 2.67227 2.69447 2.69887 2.71021 2.71352 2.72875 2.73854 2.75298 2.76372 2.77179 2.78555 2.79556 2.81163 2.82568 2.82779 2.83311 2.83926 2.84931 2.86962 2.87980 2.89921 2.90999 2.92614 2.93429 2.94065 2.95230 2.96844 2.97078 2.98397 2.99399 3.00584 3.02131 3.02978 3.04405 3.04958 3.05747 3.06946 3.07798 3.08076 3.08623 3.10116 3.11027 3.12798 3.14103 3.16343 3.17745 3.19807 3.21615 3.22497 3.23484 3.26222 3.27054 3.28689 3.29462 3.30040 3.30987 3.32187 3.34605 3.36052 3.38606 3.41193 3.42713 3.43845 3.44246 3.45188 3.47318 3.50073 3.50695 3.51551 3.53226 3.54852 3.55326 3.57061 3.59636 3.61897 3.62507 3.65693 3.68012 3.69556 3.74033 3.75290 3.75797 3.76236 3.77991 3.79134 3.81969 3.83200 3.84700 3.87979 3.89629 3.91254 3.92958 3.95086 3.98517 3.99000 4.00085 4.01625 4.02443 4.06022 4.07969 4.09893 4.11329 4.12229 4.12974 4.13655 4.16352 4.18791 4.21273 4.23114 4.23910 4.25023 4.25420 4.25949 4.27128 4.30421 4.31761 4.33058 4.36687 4.38448 4.41620 4.44181 4.45358 4.49039 4.50684 4.52973 4.53504 4.56420 4.61533 4.64041 4.64922 4.70245 4.73543 4.74997 4.79171 4.79287 4.83792 4.86245 4.88980 4.90635 5.00663 5.02917 5.19570 5.24612 5.29865 5.34833 5.41593 5.47488 5.51535 5.55823 5.58977 5.60087 5.68434 5.79133 5.90143 6.15104 6.20662 6.30388 6.47222 6.67779 6.69997 6.75535 6.77578 6.80417 6.81074 6.82002 6.84434 6.87541 6.89956 6.90543 6.91097 6.92164 6.94798 6.97846 7.00829 7.01806 7.02062 7.06481 7.09750 7.10408 7.12533 7.15579 7.16907 7.17818 7.20043 7.22211 7.23034 7.23299 7.24359 7.25464 7.26680 7.29779 7.31339 7.32595 7.34752 7.37443 7.40997 7.43495 7.44422 7.44697 7.47018 7.47741 7.49684 7.56424 7.59640 7.61271 7.65332 7.71409 7.76095 7.80413 7.84671 7.86453 7.91068 7.93716 8.02658 8.04766 8.07758 8.08646 8.08858 8.09184 8.10651 8.11531 8.11690 8.12427 8.14585 8.15689 8.17437 8.19180 8.23134 8.27276 8.28554 8.35446 8.39300 8.46749 8.50137 8.61769 8.77718 8.81765 9.18808 9.20669 9.30607 9.33392 9.34048 9.40765 9.46033 10.05896 10.18237 10.42906 10.93558 11.13250 24.40149 24.56314 24.74773 24.75996 24.92112 25.15798 25.25533 25.34949 25.52899 25.59113 25.66577 25.89926 25.90832 36.08739 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 C H H H H H H H N 0.963443 0.172107 -0.267542 -0.064696 0.457330 0.063894 -0.281327 0.845229 0.340347 0.057764 0.378570 0.114150 -0.379333 0.117013 0.081106 0.098472 0.100946 0.066705 0.077066 0.105665 -1.046908 2.00000 -1.2794 -2.0532 -0.0522 2.4198 32.9812 -44.7026 -77.8996 -3.7267 -0.2899 -0.9390 62.8549 -14.8290 -48.0259 -3.7267 -0.2899 -0.9390 5.0506 -3.7937 0.0162 -8.8102 -15.9575 2.2558 -0.5312 1.0672 -1.4636 3.0944 -915.3039 -468.5328 -81.1799 -8.5431 -14.4429 -11.4551 -6.9455 -0.1003 -0.7864 -334.1687 -507.7286 -126.4165 -9.6588 2.4636 -0.5329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.d4.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-553.6508581 RMSD=3.323e-09 Dipole=-0.0202627,0.9511635,-0.0348949 Quadrupole=31.9855996,3.7375081,-35.7231077,25.3301002,0.0735637,0.3591973 PG=C01 [X(C13H7N1)] 0 1.3652275139 1.6581860984 0.0181969547 0 0.9656127409 0.4153195101 -0.0088497127 0 -0.5168360053 0.4742877034 0.0339731612 0 -2.4892791635 -0.7404514738 0.0060386701 0 -3.1997847542 -1.980437031 0.020640064 0 -4.5650496126 -2.0159046627 0.0022423346 0 -5.3987831656 -0.8024614767 -0.0270510058 0 -4.5573396794 0.1982981371 -0.0456263059 0 -3.2559880486 0.5671892426 -0.0326681395 0 -2.5628510737 1.7796705935 -0.0491303298 0 -1.1626915423 1.7679417821 -0.0290178693 0 -0.3798198855 2.9668457754 -0.0514138272 0 1.0215848398 2.9668288698 -0.0332058114 0 1.5034013028 -0.5181698005 -0.1515335376 0 -2.6197229715 -2.89640175 0.0479841151 0 -5.1235791263 -2.9500409237 0.0037391008 0 -6.4846577894 -0.8269216304 -0.0379004486 0 -3.1163707953 2.7121074266 -0.0860585953 0 -0.8597702337 3.9399187383 0.0390184426 0 1.638895449 3.8507428354 0.0976503958 0 -1.1693696493 -0.6693323938 0.0365513443