Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H.c.q3.m1 EM64L-G16RevB.01 29-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 45 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C13H8N)] C1[X(C13H8N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 3 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/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;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-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-H.c.q3.m1.gjf-173107/Gau-8105.inp" -scrdir="/temporal/zghida/acridine-H.c.q3.m1.gjf-173107/" chk=acridine-H.c.q3.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H.c.q3.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 9 18 10 11 19 12 13 20 21 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 120.765 121.1591 118.0759 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|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 21 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 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 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 753.7413397657 22 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01682 0.01685 0.01696 0.01743 0.01781 0.01807 0.01889 0.01956 0.01989 0.01996 0.02011 0.02059 0.02101 0.02106 0.02138 0.02193 0.02229 0.02340 0.02371 0.06913 0.14282 0.16000 0.16001 0.16003 0.16012 0.16016 0.16348 0.18709 0.19236 0.22033 0.22662 0.23792 0.24514 0.24867 0.25216 0.25876 0.33584 0.33594 0.33626 0.33631 0.33656 0.33681 0.33690 0.33864 0.35458 0.36152 0.37909 0.38802 0.39398 0.40749 0.41315 0.42574 0.43073 0.44906 0.45914 0.46841 0.48418 0.49978 0.52067 0.57646 -1.43594783e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.69088 2.62360 2.05729 2.73163 2.06137 2.74149 2.49647 2.66871 2.73028 2.59407 2.73973 2.06630 2.50340 2.06908 2.53445 2.71313 2.06704 2.70826 2.65782 2.05950 2.66895 2.73985 2.06103 2.05866 2.08750 2.08954 2.10614 2.10527 2.11515 2.06276 2.08641 2.04326 2.15352 2.12314 2.03236 2.12768 2.13016 2.11639 2.03663 1.79558 2.17734 2.31027 2.59800 1.83886 2.23333 2.21099 2.08062 2.06932 2.13325 2.06311 2.10598 2.11410 2.07252 2.06846 2.14220 2.10752 2.10728 2.06838 2.11120 2.10404 2.06795 2.08022 0.00004 -3.14154 -3.14158 0.00002 -0.00002 3.14156 -3.14158 -0.00000 -0.00002 3.14158 3.14157 -0.00002 3.14158 -0.00003 -0.00001 3.14156 3.14151 -0.00008 0.00006 -3.14159 -3.14142 0.00011 0.00010 -3.14152 3.14158 -0.00005 -3.14159 0.00011 -0.00013 3.14157 3.14152 0.00003 0.00008 3.14155 0.00006 3.14153 -0.00014 3.14148 3.14157 0.00001 -0.00005 -3.14148 3.14151 0.00008 0.00008 -3.14149 3.14151 -0.00007 0.00006 -3.14156 -3.14155 0.00001 -0.00003 3.14158 3.14158 0.00001 0.00005 0.00001 -0.00000 0.00011 -0.00001 -0.00001 0.00006 0.00000 0.00007 0.00005 -0.00020 0.00000 0.00003 0.00003 0.00018 -0.00026 0.00000 0.00015 -0.00000 -0.00000 0.00006 -0.00036 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00004 0.00004 0.00003 -0.00005 0.00002 0.00004 -0.00005 0.00001 -0.00006 0.00006 0.00000 0.00002 -0.00000 -0.00011 0.00011 -0.00002 -0.00005 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00003 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00017 -0.00001 0.00016 -0.00001 0.00009 0.00022 -0.00012 0.00024 0.00016 0.00014 -0.00001 -0.00012 0.00005 0.00050 -0.00088 0.00003 0.00009 0.00005 -0.00002 0.00016 -0.00053 -0.00001 -0.00000 -0.00002 0.00018 -0.00016 0.00002 -0.00002 0.00001 -0.00014 0.00014 0.00000 0.00001 -0.00010 0.00008 0.00044 0.00009 -0.00053 -0.00036 -0.00047 0.00083 -0.00042 0.00081 -0.00098 0.00017 -0.00048 -0.00005 0.00052 -0.00002 0.00013 -0.00011 0.00010 0.00002 -0.00012 0.00008 -0.00033 0.00026 0.00004 -0.00022 0.00018 -0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00006 0.00001 -0.00005 0.00004 -0.00001 0.00007 0.00003 0.00003 -0.00001 0.00002 0.00006 -0.00005 -0.00002 0.00000 0.00003 0.00003 -0.00000 0.00004 -0.00001 -0.00008 -0.00004 -0.00003 0.00001 -0.00004 0.00002 -0.00008 -0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00012 -0.00008 0.00000 0.00007 -0.00001 -0.00010 -0.00010 -0.00001 0.00004 -0.00008 -0.00023 0.00005 -0.00001 -0.00001 0.00013 -0.00024 0.00002 0.00030 -0.00013 0.00002 0.00006 -0.00050 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00005 0.00011 -0.00005 -0.00010 -0.00004 0.00015 -0.00002 -0.00012 0.00013 0.00010 -0.00035 0.00025 -0.00026 0.00050 -0.00023 0.00036 -0.00024 -0.00045 0.00069 0.00005 -0.00018 0.00013 0.00004 -0.00004 0.00000 -0.00003 0.00006 -0.00002 0.00005 -0.00020 0.00015 0.00005 -0.00027 0.00022 -0.00011 -0.00006 -0.00003 0.00000 0.00003 0.00000 0.00006 -0.00006 -0.00001 0.00004 0.00006 0.00001 0.00003 0.00001 0.00004 -0.00001 0.00002 0.00026 0.00028 -0.00014 0.00011 -0.00040 -0.00015 -0.00031 -0.00018 -0.00003 0.00010 -0.00006 -0.00032 0.00034 0.00011 0.00009 -0.00014 -0.00017 0.00008 -0.00022 0.00010 0.00043 0.00029 0.00012 -0.00002 0.00017 -0.00020 0.00031 -0.00007 -0.00022 -0.00025 0.00016 0.00013 -0.00010 -0.00004 -0.00007 -0.00001 0.00008 0.00003 0.00002 -0.00003 0.00011 0.00009 -0.00001 0.00024 -0.00002 -0.00001 0.00012 -0.00013 0.00028 0.00008 -0.00009 0.00004 -0.00013 0.00004 0.00063 -0.00113 0.00005 0.00039 -0.00008 -0.00000 0.00022 -0.00103 -0.00001 0.00000 -0.00001 0.00015 -0.00014 -0.00003 0.00008 -0.00005 -0.00025 0.00010 0.00015 -0.00001 -0.00021 0.00022 0.00054 -0.00026 -0.00028 -0.00062 0.00002 0.00060 -0.00006 0.00057 -0.00143 0.00087 -0.00042 -0.00023 0.00065 0.00002 0.00008 -0.00011 0.00006 0.00008 -0.00014 0.00012 -0.00053 0.00041 0.00009 -0.00049 0.00040 -0.00022 -0.00006 -0.00003 -0.00000 0.00003 0.00002 0.00006 -0.00004 0.00001 0.00003 0.00004 0.00000 0.00002 0.00002 0.00004 0.00000 0.00003 0.00021 0.00022 -0.00013 0.00007 -0.00036 -0.00016 -0.00024 -0.00015 -0.00000 0.00009 -0.00004 -0.00027 0.00029 0.00009 0.00010 -0.00010 -0.00015 0.00008 -0.00018 0.00008 0.00035 0.00025 0.00009 -0.00001 0.00013 -0.00018 0.00023 -0.00009 -0.00018 -0.00021 0.00014 0.00011 -0.00009 -0.00004 -0.00006 -0.00001 0.00006 0.00001 0.00001 -0.00003 2.69099 2.62368 2.05729 2.73187 2.06136 2.74148 2.49659 2.66858 2.73056 2.59415 2.73964 2.06634 2.50327 2.06912 2.53508 2.71201 2.06709 2.70865 2.65773 2.05950 2.66916 2.73883 2.06101 2.05867 2.08749 2.08969 2.10600 2.10524 2.11523 2.06271 2.08616 2.04336 2.15367 2.12314 2.03215 2.12790 2.13071 2.11613 2.03635 1.79496 2.17736 2.31087 2.59794 1.83943 2.23190 2.21186 2.08020 2.06909 2.13390 2.06313 2.10606 2.11399 2.07259 2.06854 2.14206 2.10765 2.10675 2.06879 2.11129 2.10354 2.06835 2.08000 -0.00002 -3.14158 -3.14158 0.00004 -0.00000 -3.14156 3.14156 0.00000 0.00001 -3.14157 3.14157 -0.00001 -3.14159 0.00001 -0.00001 3.14159 -3.14147 0.00014 -0.00007 -3.14152 3.14140 -0.00005 -0.00014 3.14151 3.14158 0.00004 3.14156 -0.00015 0.00016 -3.14153 -3.14157 -0.00007 -0.00007 -3.14156 -0.00012 -3.14158 0.00020 -3.14145 -3.14152 0.00001 0.00008 3.14152 -3.14145 -0.00001 -0.00010 3.14149 -3.14154 0.00004 -0.00003 3.14159 3.14157 0.00000 0.00002 3.14159 -3.14159 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000058 0.001655 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.137238e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 9 18 10 11 19 12 13 20 21 1.424 1.3883 1.0887 1.4455 1.0908 1.4507 1.3211 1.4122 1.4448 1.3727 1.4498 1.0934 1.3247 1.0949 1.3412 1.4357 1.0938 1.4332 1.4065 1.0898 1.4123 1.4499 1.0906 1.0894 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 119.6051 119.7219 120.673 120.6233 121.1894 118.1873 119.5424 117.0701 123.3875 121.6471 116.4456 121.9073 122.0495 121.2604 116.6901 102.8791 124.7523 132.3686 148.8547 105.3591 127.9604 126.6805 119.2106 118.5631 122.2263 118.2073 120.6637 121.1291 118.7468 118.5142 122.7389 120.7523 120.7381 118.5096 120.9628 120.5524 118.4849 119.188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D52 D53 D54 D55 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 0.0025 -179.9971 -179.9993 0.0011 -0.0011 -180.0021 180.0008 -0.0002 -0.001 -180.001 179.9986 -0.0014 -180.0008 -0.0019 -0.0008 179.9981 -180.0048 -0.0048 0.0035 -179.9997 180.0097 0.0065 0.0058 180.0039 179.9992 -0.0026 180.0002 0.0065 -0.0074 -180.0011 -180.0044 0.0019 0.0046 -180.0024 0.0034 -180.0039 -0.0082 -180.0063 -180.001 0.0009 -0.0029 180.0066 -180.0048 0.0047 0.0046 180.0057 -180.005 -0.0038 0.0033 180.002 180.0022 0.0008 -0.0019 179.9991 -180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/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;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 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2.1406667 0.4752041 0.3888776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 0.021971546 0.060030346 -0.000174911 -0.011133394 -0.058616566 0.000250308 -0.053042165 -0.041609576 -0.000319751 0.006305489 0.003591393 -0.000182284 0.064143889 0.025086592 0.000222083 -0.117833867 -0.016005657 -0.000124118 0.139126573 -0.015692565 0.000087189 -0.068704882 0.026070411 -0.000177259 -0.001122902 -0.028546122 0.000297946 -0.009106106 0.029089594 -0.000056171 0.009344011 0.012936591 0.000055751 -0.073746680 -0.002651339 -0.000446201 0.076344522 -0.011642133 0.000574982 -0.007338131 -0.001885950 -0.000017412 -0.002813867 0.005078205 -0.000097378 -0.008980709 0.000081972 -0.000006315 0.005686161 -0.001686194 0.000016546 0.002135621 0.001214418 -0.000014500 0.004437834 -0.005300984 -0.000019287 0.005852247 -0.003925649 0.000053975 -0.004523510 -0.005205267 -0.000052057 0.022998318 0.029588481 0.000128863 0.139126573 0.032868872 11 -553.572359811 PT5216.600S 2020-01-29T17:55:10.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C H H H H H H H H N -0.028158 0.058819 0.279715 0.287268 0.030450 -0.031749 0.336847 -0.040933 0.125411 0.008713 0.100995 0.005401 -0.010311 0.284797 0.288371 0.304768 0.318649 0.306724 0.260910 0.268834 0.287511 -0.443031 3.00000 -14.86000 -10.81884 -10.74859 -10.74786 -10.74314 -10.74258 -10.74159 -10.73668 -10.73466 -10.73431 -10.73118 -10.71295 -10.70283 -10.68878 -1.46032 -1.40171 -1.34895 -1.31896 -1.28078 -1.25825 -1.22686 -1.17551 -1.12721 -1.11279 -1.09502 -1.04940 -1.03060 -1.01054 -0.97352 -0.97068 -0.94995 -0.93726 -0.92954 -0.92496 -0.91679 -0.90991 -0.88281 -0.88090 -0.84698 -0.83811 -0.82563 -0.80759 -0.75967 -0.75510 -0.75050 -0.66748 -0.62775 -0.58341 -0.51258 -0.50481 -0.47284 -0.43443 -0.35480 -0.33929 -0.32841 -0.32118 -0.29963 -0.29883 -0.27858 -0.27365 -0.27015 -0.25553 -0.24015 -0.22795 -0.22266 -0.19798 -0.18953 -0.18397 -0.17481 -0.14729 -0.13896 -0.11577 -0.07826 -0.05724 -0.02839 -0.01272 0.00502 0.01238 0.02821 0.03590 0.03931 0.05810 0.06024 0.07639 0.07707 0.08948 0.09527 0.10462 0.12225 0.12316 0.12756 0.14360 0.14601 0.14820 0.15364 0.15629 0.16100 0.17552 0.19101 0.21104 0.24250 0.25759 0.28490 0.30729 0.32606 0.33582 0.34541 0.34557 0.35755 0.37325 0.38398 0.39669 0.40194 0.41513 0.42355 0.42974 0.43249 0.45769 0.47066 0.48506 0.51359 0.53587 0.56235 0.58003 0.59099 0.61051 0.64243 0.67034 0.69341 0.70692 0.71455 0.72071 0.74846 0.76016 0.79167 0.80695 0.81852 0.82016 0.84401 0.85690 0.86800 0.87035 0.90988 0.91300 0.93884 0.95480 0.96294 0.99586 1.03965 1.08028 1.12227 1.14406 1.18371 1.22694 1.24925 1.26879 1.28697 1.28914 1.30195 1.31915 1.32019 1.34465 1.35764 1.38311 1.40182 1.41091 1.42470 1.43081 1.44342 1.44862 1.45984 1.49757 1.51266 1.51904 1.54875 1.57660 1.58393 1.61960 1.66107 1.68376 1.71564 1.71842 1.74618 1.75882 1.76656 1.76820 1.77978 1.82642 1.83644 1.85283 1.89117 1.92414 1.93108 1.95337 1.95914 1.97682 1.98636 1.99246 2.00486 2.02332 2.02856 2.06789 2.08188 2.09116 2.09820 2.10371 2.13538 2.13697 2.15230 2.19578 2.19955 2.21700 2.22024 2.24559 2.25640 2.30033 2.32078 2.34201 2.37354 2.41795 2.48064 2.52025 2.56855 2.61943 2.69099 2.70770 2.74103 2.78124 2.81513 2.84889 2.87095 2.96738 3.02629 3.09764 3.12642 3.32067 3.55638 3.58488 3.62172 3.63634 3.65818 3.67458 3.75494 3.88794 3.90119 3.93650 3.99836 4.03458 4.21627 4.37465 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 22 C C C C C C C C C C C C C H H H H H H H H N -0.017182 0.052181 0.288804 0.336065 -0.078013 0.035092 0.308991 0.009411 0.030929 0.042061 0.114694 -0.011250 -0.001887 0.281932 0.287684 0.305063 0.339406 0.322367 0.264466 0.272860 0.284290 -0.467964 3.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2771 2.5145 0.0001 3.3924 71.8574 -28.1276 -73.7284 0.6388 0.0006 0.0000 81.8569 -18.1281 -63.7288 0.6388 0.0006 0.0000 -40.0427 21.3190 -0.0000 -6.1760 -21.3998 -0.0016 2.3878 -1.0297 0.0017 -0.0007 -410.9153 -405.9881 -70.2975 95.0974 0.0210 -19.4174 -0.0002 0.0006 0.0001 -217.0723 -471.5442 -124.3733 0.0059 -0.0006 0.8716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -553.5723598 6.425E-9 1.259E-4 39.9303158,7.4494748,-47.3797906,33.4359632,0.2418383,-0.0323558 C01 [X(C13H8N1)] -1.2819435 0.3713607 -0.0060741 0.000072127 0.000042700 0.000002495 0.000105365 -0.000015755 -0.000002090 -0.000143442 0.000020430 -0.000004929 0.000000682 -0.000019231 -0.000013404 -0.000236842 0.000028051 -0.000007962 0.000215053 -0.000068641 0.000011579 -0.000045496 -0.000131270 0.000002233 0.000411652 0.000253700 -0.000009773 -0.000414648 -0.000075592 0.000003843 0.000100589 0.000108090 0.000017640 -0.000010441 -0.000016118 -0.000001397 0.000459788 0.000035189 -0.000002206 -0.000447937 0.000032741 0.000000620 -0.000002192 0.000015556 -0.000000735 -0.000013045 0.000001159 -0.000000443 0.000024841 0.000012174 -0.000000648 -0.000038351 -0.000008314 -0.000001200 -0.000083367 -0.000063420 0.000000213 0.000013171 0.000003168 -0.000005355 -0.000044081 -0.000027290 -0.000000568 0.000044414 -0.000027179 -0.000000332 0.000032160 -0.000100148 0.000012418 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6841,1.6577,-.0011;.9229,.4543,-.0005;-.522,.497,-.0063;-2.5303,-.6713,-.0106;-3.1498,-1.9404,-.0092;-4.5916,-2.0927,-.0145;-5.0209,-.8394,-.0199;-4.7366,.4713,-.0226;-3.303,.5495,-.0173;-2.6059,1.8017,-.0184;-1.1997,1.7797,-.0128;-.4174,2.9556,-.0132;1.0307,2.8827,-.0073;2.7717,1.6085,.0033;1.4096,-.5219,.0044;-2.5588,-2.8603,-.0041;-5.1178,-3.0528,-.0138;-5.4368,1.3116,-.0278;-3.1547,2.7433,-.0232;-.8891,3.9389,-.0179;1.5977,3.8128,-.0078;-1.1576,-.6611,-.0053; Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H.c.q3.m1 EM64L-G16RevB.01 60 C1[X(C13H8N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6841,1.6577,-.0011;.9229,.4543,-.0005;-.522,.497,-.0063;-2.5303,-.6713,-.0106;-3.1498,-1.9404,-.0092;-4.5916,-2.0927,-.0145;-5.0209,-.8394,-.0199;-4.7366,.4713,-.0226;-3.303,.5495,-.0173;-2.6059,1.8017,-.0184;-1.1997,1.7797,-.0128;-.4174,2.9556,-.0132;1.0307,2.8827,-.0073;2.7717,1.6085,.0033;1.4096,-.5219,.0044;-2.5588,-2.8603,-.0041;-5.1178,-3.0528,-.0138;-5.4368,1.3116,-.0278;-3.1547,2.7433,-.0232;-.8891,3.9389,-.0179;1.5977,3.8128,-.0078;-1.1576,-.6611,-.0053; acridine-H.c.q3.m1 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 22 5 9 22 6 16 7 17 8 9 18 10 11 19 12 13 20 21 1.424 1.3883 1.0887 1.4455 1.0908 1.4507 1.3211 1.4122 1.4448 1.3727 1.4498 1.0934 1.3247 1.0949 1.3412 1.4357 1.0938 1.4332 1.4065 1.0898 1.4123 1.4499 1.0906 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 13 14 14 3 15 15 11 22 22 9 22 22 6 16 16 7 17 17 8 9 18 18 8 10 10 11 19 19 10 12 12 13 20 20 12 21 21 4 119.6051 119.7219 120.673 120.6233 121.1894 118.1873 119.5424 117.0701 123.3875 121.6471 116.4456 121.9073 122.0495 121.2604 116.6901 102.8791 124.7523 132.3686 148.8547 105.3591 127.9604 126.6805 119.2106 118.5631 122.2263 118.2073 120.6637 121.1291 118.7468 118.5142 122.7389 120.7523 120.7381 118.5096 120.9628 120.5524 118.4849 119.188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 13 13 14 14 2 2 14 14 1 1 15 15 2 2 22 22 2 11 9 9 22 22 5 5 22 22 5 9 4 4 16 16 5 17 6 6 7 7 18 18 4 4 8 8 9 9 19 19 3 3 10 10 11 11 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 22 22 5 5 5 5 9 9 9 9 22 22 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 21 12 21 11 22 11 22 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 8 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 21 1 21 0.0025 -179.9971 -179.9993 0.0011 -0.0011 179.9979 -179.9992 -0.0002 -0.001 179.999 179.9986 -0.0014 179.9992 -0.0019 -0.0008 179.9981 179.9952 -0.0048 0.0035 -179.9997 -179.9903 0.0065 0.0058 -179.9961 179.9992 -0.0026 -179.9998 0.0065 -0.0074 179.9989 179.9956 0.0019 0.0046 179.9976 0.0034 179.9961 -0.0082 179.9937 179.999 0.0009 -0.0029 -179.9934 179.9952 0.0047 0.0046 -179.9943 179.995 -0.0038 0.0033 -179.998 -179.9978 0.0008 -0.0019 179.9991 179.9994 0.0004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00513 0.00681 0.00917 0.01254 0.01291 0.01316 0.01423 0.01656 0.01823 0.02208 0.02334 0.02439 0.02500 0.02596 0.02663 0.02992 0.03030 0.03259 0.03784 0.06547 0.08986 0.10737 0.10983 0.11593 0.11908 0.12144 0.12561 0.12858 0.16292 0.17147 0.17851 0.18251 0.19195 0.19449 0.20045 0.21481 0.23731 0.24866 0.25927 0.30419 0.33110 0.33201 0.33787 0.34451 0.34666 0.34903 0.35482 0.35577 0.35695 0.35722 0.35908 0.36138 0.38386 0.40672 0.41734 0.45748 0.46954 0.49454 0.54553 0.55146 Angle between quadratic step and forces= 34.89 degrees. 1 2 0.00045746 0.00000031 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.69088 2.62360 2.05729 2.73163 2.06137 2.74149 2.49647 2.66871 2.73028 2.59407 2.73973 2.06630 2.50340 2.06908 2.53445 2.71313 2.06704 2.70826 2.65782 2.05950 2.66895 2.73985 2.06103 2.05866 2.08750 2.08954 2.10614 2.10527 2.11515 2.06276 2.08641 2.04326 2.15352 2.12314 2.03236 2.12768 2.13016 2.11639 2.03663 1.79558 2.17734 2.31027 2.59800 1.83886 2.23333 2.21099 2.08062 2.06932 2.13325 2.06311 2.10598 2.11410 2.07252 2.06846 2.14220 2.10752 2.10728 2.06838 2.11120 2.10404 2.06795 2.08022 0.00004 -3.14154 -3.14158 0.00002 -0.00002 3.14156 -3.14158 -0.00000 -0.00002 3.14158 3.14157 -0.00002 3.14158 -0.00003 -0.00001 3.14156 3.14151 -0.00008 0.00006 -3.14159 -3.14142 0.00011 0.00010 -3.14152 3.14158 -0.00005 -3.14159 0.00011 -0.00013 3.14157 3.14152 0.00003 0.00008 3.14155 0.00006 3.14153 -0.00014 3.14148 3.14157 0.00001 -0.00005 -3.14148 3.14151 0.00008 0.00008 -3.14149 3.14151 -0.00007 0.00006 -3.14156 -3.14155 0.00001 -0.00003 3.14158 3.14158 0.00001 0.00005 0.00001 -0.00000 0.00011 -0.00001 -0.00001 0.00006 0.00000 0.00007 0.00005 -0.00020 0.00000 0.00003 0.00003 0.00018 -0.00026 0.00000 0.00015 -0.00000 -0.00000 0.00006 -0.00036 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00004 0.00004 0.00003 -0.00005 0.00002 0.00004 -0.00005 0.00001 -0.00006 0.00006 0.00000 0.00002 -0.00000 -0.00011 0.00011 -0.00002 -0.00005 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00003 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00012 -0.00001 0.00009 -0.00002 -0.00010 0.00030 0.00010 0.00030 -0.00011 -0.00039 0.00007 -0.00011 0.00006 0.00076 -0.00133 0.00007 0.00075 -0.00030 -0.00001 0.00049 -0.00154 -0.00001 0.00000 0.00002 0.00005 -0.00008 -0.00011 0.00008 0.00003 -0.00025 0.00010 0.00015 -0.00002 -0.00024 0.00026 0.00059 -0.00062 0.00003 -0.00081 0.00060 0.00021 0.00023 0.00041 -0.00184 0.00143 -0.00040 -0.00033 0.00073 0.00004 -0.00008 0.00004 0.00009 0.00007 -0.00016 0.00019 -0.00077 0.00058 0.00008 -0.00068 0.00060 -0.00021 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00008 0.00008 -0.00006 -0.00000 -0.00017 -0.00011 -0.00010 -0.00007 0.00001 0.00005 -0.00000 -0.00011 0.00013 0.00002 0.00008 -0.00003 -0.00008 0.00004 -0.00006 0.00007 0.00014 0.00011 0.00002 -0.00001 0.00005 -0.00011 0.00008 -0.00008 -0.00008 -0.00010 0.00009 0.00007 -0.00006 -0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00039 0.00012 -0.00001 0.00009 -0.00002 -0.00010 0.00030 0.00010 0.00030 -0.00011 -0.00039 0.00007 -0.00011 0.00006 0.00076 -0.00133 0.00007 0.00075 -0.00030 -0.00001 0.00049 -0.00154 -0.00001 0.00000 0.00002 0.00005 -0.00008 -0.00011 0.00008 0.00003 -0.00025 0.00010 0.00015 -0.00002 -0.00024 0.00026 0.00059 -0.00062 0.00003 -0.00081 0.00060 0.00021 0.00023 0.00041 -0.00184 0.00143 -0.00040 -0.00033 0.00073 0.00004 -0.00008 0.00004 0.00009 0.00007 -0.00016 0.00019 -0.00077 0.00058 0.00008 -0.00068 0.00060 -0.00021 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00008 0.00008 -0.00006 -0.00000 -0.00017 -0.00011 -0.00010 -0.00007 0.00001 0.00005 -0.00000 -0.00011 0.00013 0.00002 0.00008 -0.00003 -0.00008 0.00004 -0.00006 0.00007 0.00014 0.00011 0.00002 -0.00001 0.00005 -0.00011 0.00008 -0.00008 -0.00008 -0.00010 0.00009 0.00007 -0.00006 -0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00001 2.69127 2.62372 2.05729 2.73172 2.06135 2.74139 2.49677 2.66881 2.73058 2.59395 2.73934 2.06636 2.50329 2.06914 2.53521 2.71180 2.06711 2.70902 2.65751 2.05949 2.66943 2.73832 2.06102 2.05867 2.08752 2.08960 2.10607 2.10516 2.11523 2.06279 2.08616 2.04336 2.15367 2.12312 2.03212 2.12794 2.13076 2.11577 2.03666 1.79477 2.17793 2.31048 2.59823 1.83927 2.23149 2.21242 2.08021 2.06898 2.13399 2.06315 2.10590 2.11414 2.07262 2.06853 2.14204 2.10772 2.10651 2.06896 2.11128 2.10336 2.06855 2.08002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000058 0.002294 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.064394e-06 6-31G(d,p) (6D, 7F) 250 A 250 A 250 448 250 45 45 756.9787079995 22 22 22 1.00e+00 60 F 0.000000 1.423952 0.000000 2.492824 1.445518 0.000000 4.815175 3.632057 2.323438 0.000000 6.026068 4.724597 3.584192 1.412218 0.000000 7.310980 6.074307 4.823731 2.503847 1.449805 0.000000 7.154952 6.082999 4.693240 2.496264 2.170959 1.324741 0.000000 6.529482 5.659599 4.214765 2.484637 2.886889 2.568055 1.341174 0.000000 5.108838 4.227049 2.781585 1.444804 2.494581 2.939627 2.209096 1.435729 0.000000 4.292532 3.777381 2.458734 2.474150 3.781385 4.371363 3.578738 2.511921 1.433151 0.000000 2.886411 2.502428 1.450737 2.788886 4.200228 5.147841 4.632645 3.771203 2.436698 1.406456 0.000000 2.469990 2.837743 2.460811 4.197462 5.606836 6.550493 5.966105 4.982744 3.757168 2.474142 1.412345 0.000000 1.388349 2.430730 2.846395 5.031001 6.382628 7.507568 7.104583 6.251110 4.921846 3.793877 2.488160 1.449868 0.000000 1.088673 2.179452 3.476139 5.771358 6.903524 8.241154 8.168033 7.593971 6.166358 5.381145 3.975080 3.461933 2.157504 0.000000 2.196896 1.090831 2.183820 3.942713 4.774938 6.203332 6.438311 6.225958 4.832889 4.639394 3.479342 3.928231 3.425626 2.528642 0.000000 6.197986 4.807187 3.926849 2.189199 1.093436 2.172932 3.185285 3.980279 3.490085 4.662245 4.834951 6.197595 6.772419 6.955859 4.606062 0.000000 8.273800 6.985017 5.807156 3.516657 2.260641 1.094909 2.215559 3.544695 4.033635 5.465884 6.221334 7.628572 8.545966 9.163616 7.000853 2.566235 0.000000 7.129407 6.417312 4.981955 3.518523 3.975679 3.507655 2.190886 1.093828 2.265830 2.872993 4.262944 5.281832 6.655586 8.213925 7.087712 5.068365 4.376125 0.000000 4.959142 4.676187 3.460832 3.471224 4.683684 5.044927 4.039621 2.768492 2.198819 1.089839 2.179609 2.745556 4.187690 6.034098 5.612014 5.635215 6.119568 2.694045 0.000000 3.438825 3.927607 3.461478 4.893662 6.298994 7.077358 6.317011 5.179607 4.161198 2.741445 2.181479 1.090649 2.191155 4.339649 5.018313 7.001268 8.171118 5.252146 2.561764 0.000000 2.156838 3.425633 3.935451 6.094911 7.459119 8.554683 8.090087 7.161706 5.887855 4.660007 3.458197 2.189863 1.089398 2.497491 4.338858 7.861759 9.603936 7.466010 4.871298 2.490005 0.000000 3.667770 2.360684 1.321073 1.372721 2.367575 3.720435 3.867392 3.753887 2.463405 2.857105 2.441147 3.691651 4.164935 4.537671 2.570968 2.607643 4.626382 4.712053 3.946938 4.607870 5.254319 0.000000 C13H8N(3+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.5563,-.8455,0;2.2765,-1.4698,0;1.0693,-.6746,0;-1.2534,-.6141,.0001;-2.447,-1.3687,.0001;-3.754,-.7411,-.0001;-3.4611,.5508,0;-2.5309,1.517,.0001;-1.2698,.8306,0;-.019,1.5301,-.0001;1.1662,.7729,0;2.4495,1.3627,0;3.6435,.5401,0;4.4559,-1.4586,0;2.1779,-2.5562,0;-2.4272,-2.462,.0001;-4.706,-1.2819,-.0001;-2.6854,2.5998,.0001;.0086,2.6196,0;2.5645,2.4472,0;4.6145,1.0339,0;-.0799,-1.3263,0; 2.1406667 0.4752041 0.3888776 1 -553.572359811 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=500128389. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.34D-14 1.45D-09 XBig12= 1.76D+03 3.77D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.34D-14 1.45D-09 XBig12= 2.39D+02 2.40D+00. 66 vectors produced by pass 2 Test12= 1.34D-14 1.45D-09 XBig12= 2.88D+00 2.34D-01. 66 vectors produced by pass 3 Test12= 1.34D-14 1.45D-09 XBig12= 9.66D-03 1.38D-02. 66 vectors produced by pass 4 Test12= 1.34D-14 1.45D-09 XBig12= 1.55D-05 3.16D-04. 63 vectors produced by pass 5 Test12= 1.34D-14 1.45D-09 XBig12= 1.57D-08 1.27D-05. 17 vectors produced by pass 6 Test12= 1.34D-14 1.45D-09 XBig12= 1.74D-11 4.40D-07. 3 vectors produced by pass 7 Test12= 1.34D-14 1.45D-09 XBig12= 1.63D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 413 with 69 vectors. Isotropic polarizability for W= 0.000000 161.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6441.500S 2020-01-29T18:13:10.000 -14.86000 -10.81884 -10.74859 -10.74785 -10.74314 -10.74258 -10.74159 -10.73668 -10.73466 -10.73431 -10.73118 -10.71295 -10.70283 -10.68878 -1.46032 -1.40171 -1.34895 -1.31896 -1.28078 -1.25825 -1.22686 -1.17551 -1.12721 -1.11279 -1.09502 -1.04940 -1.03060 -1.01054 -0.97352 -0.97068 -0.94995 -0.93726 -0.92954 -0.92496 -0.91679 -0.90991 -0.88281 -0.88090 -0.84698 -0.83811 -0.82563 -0.80759 -0.75967 -0.75510 -0.75050 -0.66748 -0.62775 -0.58341 -0.51258 -0.50481 -0.47284 -0.43443 -0.35480 -0.33929 -0.32841 -0.32118 -0.29963 -0.29883 -0.27858 -0.27365 -0.27015 -0.25553 -0.24015 -0.22795 -0.22266 -0.19798 -0.18953 -0.18397 -0.17481 -0.14729 -0.13896 -0.11577 -0.07826 -0.05724 -0.02839 -0.01272 0.00502 0.01238 0.02821 0.03590 0.03931 0.05810 0.06024 0.07639 0.07707 0.08948 0.09527 0.10462 0.12225 0.12316 0.12756 0.14360 0.14601 0.14820 0.15364 0.15629 0.16100 0.17552 0.19101 0.21104 0.24250 0.25759 0.28490 0.30729 0.32606 0.33582 0.34541 0.34557 0.35755 0.37325 0.38398 0.39669 0.40194 0.41513 0.42355 0.42974 0.43249 0.45769 0.47066 0.48506 0.51359 0.53587 0.56235 0.58003 0.59099 0.61051 0.64243 0.67034 0.69341 0.70692 0.71455 0.72071 0.74846 0.76016 0.79167 0.80695 0.81852 0.82016 0.84401 0.85690 0.86800 0.87035 0.90988 0.91300 0.93884 0.95480 0.96294 0.99586 1.03965 1.08028 1.12227 1.14406 1.18371 1.22694 1.24925 1.26879 1.28697 1.28914 1.30195 1.31915 1.32019 1.34465 1.35764 1.38311 1.40182 1.41091 1.42470 1.43081 1.44342 1.44862 1.45984 1.49757 1.51266 1.51904 1.54875 1.57660 1.58393 1.61960 1.66107 1.68376 1.71564 1.71842 1.74618 1.75882 1.76656 1.76820 1.77978 1.82642 1.83644 1.85283 1.89117 1.92414 1.93108 1.95337 1.95914 1.97682 1.98636 1.99246 2.00486 2.02332 2.02856 2.06789 2.08188 2.09116 2.09820 2.10371 2.13538 2.13697 2.15230 2.19578 2.19955 2.21700 2.22024 2.24559 2.25640 2.30033 2.32078 2.34201 2.37354 2.41795 2.48064 2.52025 2.56855 2.61943 2.69099 2.70770 2.74103 2.78124 2.81513 2.84889 2.87095 2.96738 3.02629 3.09764 3.12642 3.32067 3.55638 3.58488 3.62172 3.63634 3.65818 3.67458 3.75494 3.88794 3.90119 3.93650 3.99836 4.03458 4.21627 4.37465 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 22 C C C C C C C C C C C C C H H H H H H H H N -0.017182 0.052181 0.288804 0.336065 -0.078014 0.035092 0.308991 0.009411 0.030929 0.042062 0.114694 -0.011250 -0.001887 0.281932 0.287684 0.305063 0.339406 0.322367 0.264466 0.272860 0.284290 -0.467963 3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 22 C C C C C C C C C C C C C N 0.264750 0.339865 0.288804 0.336065 0.227049 0.374498 0.308991 0.331778 0.030929 0.306528 0.114694 0.261610 0.282403 -0.467963 3.00000 304.362 3.825 137.287 0.001 0.000 42.238 808.153 21.162 302.284 0.002 0.000 68.707 -2.4042 -0.0006 -0.0005 -0.0003 2.7900 3.8459 88.8498 117.3163 213.9497 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 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.8496 117.3162 213.9496 237.8028 260.2939 345.9214 367.1538 370.4725 402.0993 404.1927 438.1647 440.8498 458.7281 538.4729 587.5830 593.3397 660.1420 689.9729 731.5623 752.8989 791.8280 812.5842 815.1872 825.1860 905.9240 918.7363 934.5324 989.6892 1017.7976 1023.3859 1035.6579 1045.2009 1047.5494 1059.5358 1127.5764 1150.3743 1211.0245 1233.9820 1245.8948 1260.2780 1264.4199 1352.0632 1384.1883 1404.6023 1419.5319 1436.3213 1453.4479 1490.2841 1512.0181 1548.7150 1576.6767 1729.8135 3129.4993 3142.0041 3152.5192 3183.0287 3188.6019 3189.9055 3196.8604 3206.2984 5.3909 4.0973 4.9786 4.7232 3.9035 2.5639 6.8215 2.6176 5.4665 2.9096 3.4358 6.4688 3.7979 7.5630 7.3680 1.5604 6.5650 3.1178 5.8854 1.4383 2.5435 5.2581 1.4922 4.2516 5.9908 1.6522 1.4102 1.5318 2.4369 2.1365 1.5156 1.7873 1.4702 1.9160 2.0297 1.8554 1.2321 6.0778 1.8233 2.0751 2.0768 3.2426 2.7626 4.0514 1.9054 1.9074 6.6811 4.7453 4.5498 5.1424 3.9261 8.6062 1.0949 1.0967 1.0972 1.0957 1.0963 1.0956 1.0946 1.0992 0.0251 0.0332 0.1343 0.1574 0.1558 0.1808 0.5418 0.2117 0.5207 0.2801 0.3886 0.7407 0.4709 1.2920 1.4988 0.3237 1.6856 0.8745 1.8558 0.4804 0.9396 2.0456 0.5842 1.7057 2.8968 0.8217 0.7256 0.8840 1.4874 1.3183 0.9578 1.1504 0.9505 1.2673 1.5205 1.4466 1.0647 5.4527 1.6676 1.9419 1.9562 3.4925 3.1186 4.7093 2.2622 2.3185 8.3157 6.2095 6.1285 7.2671 5.7503 15.1726 6.3177 6.3792 6.4246 6.5409 6.5675 6.5686 6.5909 6.6581 11.9149 0.5180 4.1908 3.4960 1.5669 2.6569 7.5872 21.6468 2.7544 0.0231 0.8584 16.7774 3.8971 7.4651 9.7094 12.7324 2.6861 14.1063 7.0882 14.2699 25.3260 47.6033 68.9944 51.3373 21.6078 8.2180 3.5791 9.8505 18.2702 88.3829 0.5359 32.5420 0.6533 36.9284 168.4620 36.0844 1.3394 0.9389 104.4756 4.7320 122.6267 64.3824 15.1227 42.9059 103.2233 101.3520 153.9158 2.4591 127.1828 173.4423 11.2292 63.0541 280.1187 320.6266 252.0989 16.9624 51.1970 27.8990 62.4957 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C1[X(C13H8N)] 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 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6841,1.6577,-.0011;.9229,.4543,-.0005;-.522,.497,-.0063;-2.5303,-.6713,-.0106;-3.1498,-1.9404,-.0092;-4.5916,-2.0927,-.0145;-5.0209,-.8394,-.0199;-4.7366,.4713,-.0226;-3.303,.5495,-.0173;-2.6059,1.8017,-.0184;-1.1997,1.7797,-.0128;-.4174,2.9556,-.0132;1.0307,2.8827,-.0073;2.7717,1.6085,.0033;1.4096,-.5219,.0044;-2.5588,-2.8603,-.0041;-5.1178,-3.0528,-.0138;-5.4368,1.3116,-.0278;-3.1547,2.7433,-.0232;-.8891,3.9389,-.0179;1.5977,3.8128,-.0078;-1.1576,-.6611,-.0053; chk=acridine-H.c.q3.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H.c.q3.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H.c.q3.m1.chk" Charge = 3 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 45 45 756.9787079995 22 22 22 1.00e+00 60 F 0.000000 1.423952 0.000000 2.492824 1.445518 0.000000 4.815175 3.632057 2.323438 0.000000 6.026068 4.724597 3.584192 1.412218 0.000000 7.310980 6.074307 4.823731 2.503847 1.449805 0.000000 7.154952 6.082999 4.693240 2.496264 2.170959 1.324741 0.000000 6.529482 5.659599 4.214765 2.484637 2.886889 2.568055 1.341174 0.000000 5.108838 4.227049 2.781585 1.444804 2.494581 2.939627 2.209096 1.435729 0.000000 4.292532 3.777381 2.458734 2.474150 3.781385 4.371363 3.578738 2.511921 1.433151 0.000000 2.886411 2.502428 1.450737 2.788886 4.200228 5.147841 4.632645 3.771203 2.436698 1.406456 0.000000 2.469990 2.837743 2.460811 4.197462 5.606836 6.550493 5.966105 4.982744 3.757168 2.474142 1.412345 0.000000 1.388349 2.430730 2.846395 5.031001 6.382628 7.507568 7.104583 6.251110 4.921846 3.793877 2.488160 1.449868 0.000000 1.088673 2.179452 3.476139 5.771358 6.903524 8.241154 8.168033 7.593971 6.166358 5.381145 3.975080 3.461933 2.157504 0.000000 2.196896 1.090831 2.183820 3.942713 4.774938 6.203332 6.438311 6.225958 4.832889 4.639394 3.479342 3.928231 3.425626 2.528642 0.000000 6.197986 4.807187 3.926849 2.189199 1.093436 2.172932 3.185285 3.980279 3.490085 4.662245 4.834951 6.197595 6.772419 6.955859 4.606062 0.000000 8.273800 6.985017 5.807156 3.516657 2.260641 1.094909 2.215559 3.544695 4.033635 5.465884 6.221334 7.628572 8.545966 9.163616 7.000853 2.566235 0.000000 7.129407 6.417312 4.981955 3.518523 3.975679 3.507655 2.190886 1.093828 2.265830 2.872993 4.262944 5.281832 6.655586 8.213925 7.087712 5.068365 4.376125 0.000000 4.959142 4.676187 3.460832 3.471224 4.683684 5.044927 4.039621 2.768492 2.198819 1.089839 2.179609 2.745556 4.187690 6.034098 5.612014 5.635215 6.119568 2.694045 0.000000 3.438825 3.927607 3.461478 4.893662 6.298994 7.077358 6.317011 5.179607 4.161198 2.741445 2.181479 1.090649 2.191155 4.339649 5.018313 7.001268 8.171118 5.252146 2.561764 0.000000 2.156838 3.425633 3.935451 6.094911 7.459119 8.554683 8.090087 7.161706 5.887855 4.660007 3.458197 2.189863 1.089398 2.497491 4.338858 7.861759 9.603936 7.466010 4.871298 2.490005 0.000000 3.667770 2.360684 1.321073 1.372721 2.367575 3.720435 3.867392 3.753887 2.463405 2.857105 2.441147 3.691651 4.164935 4.537671 2.570968 2.607643 4.626382 4.712053 3.946938 4.607870 5.254319 0.000000 C13H8N(3+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;22;14;15;16;17;18;19;20;21/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.5563,-.8455,0;2.2765,-1.4698,0;1.0693,-.6746,0;-1.2534,-.6141,.0001;-2.447,-1.3687,.0001;-3.754,-.7411,-.0001;-3.4611,.5508,0;-2.5309,1.517,.0001;-1.2698,.8306,0;-.019,1.5301,-.0001;1.1662,.7729,0;2.4495,1.3627,0;3.6435,.5401,0;4.4559,-1.4586,0;2.1779,-2.5562,0;-2.4272,-2.462,.0001;-4.706,-1.2819,-.0001;-2.6854,2.5998,.0001;.0086,2.6196,0;2.5645,2.4472,0;4.6145,1.0339,0;-.0799,-1.3263,0; 2.1406667 0.4752041 0.3888776 13 -553.716955432 PT19426.300S 2020-01-29T19:07:10.000 -14.83574 -10.79909 -10.72945 -10.72915 -10.72432 -10.72399 -10.72307 -10.71881 -10.71618 -10.71607 -10.71355 -10.69456 -10.68545 -10.67104 -1.45736 -1.39873 -1.34718 -1.31688 -1.27869 -1.25636 -1.22530 -1.17416 -1.12621 -1.11168 -1.09443 -1.04886 -1.03036 -1.01069 -0.97326 -0.97071 -0.94966 -0.93715 -0.92947 -0.92571 -0.91690 -0.90990 -0.88273 -0.88199 -0.84806 -0.83920 -0.82677 -0.80866 -0.76141 -0.75586 -0.75136 -0.66860 -0.62748 -0.58599 -0.51517 -0.50787 -0.47989 -0.43825 -0.37943 -0.36061 -0.35974 -0.35669 -0.34398 -0.33063 -0.32504 -0.32458 -0.31605 -0.31135 -0.30724 -0.29963 -0.29089 -0.28505 -0.28492 -0.28038 -0.26651 -0.26258 -0.25991 -0.25180 -0.24763 -0.24437 -0.24190 -0.23484 -0.23298 -0.22339 -0.22221 -0.22162 -0.21640 -0.21477 -0.20926 -0.20460 -0.19974 -0.19879 -0.19606 -0.19326 -0.18129 -0.17838 -0.17410 -0.17002 -0.16537 -0.16159 -0.15736 -0.15443 -0.14951 -0.14922 -0.14811 -0.14391 -0.14018 -0.13529 -0.13083 -0.12614 -0.12459 -0.11934 -0.11657 -0.10817 -0.10635 -0.10312 -0.09542 -0.09253 -0.08750 -0.08444 -0.08328 -0.08278 -0.07332 -0.06896 -0.06521 -0.05343 -0.04958 -0.04310 -0.04219 -0.03992 -0.03483 -0.03138 -0.02565 -0.02323 -0.01978 -0.01379 -0.01236 -0.00427 -0.00417 -0.00259 0.00713 0.00978 0.01429 0.02438 0.02891 0.03008 0.03224 0.04178 0.04455 0.04980 0.05060 0.05411 0.05883 0.05927 0.06768 0.07150 0.07975 0.08306 0.09192 0.09401 0.09605 0.10221 0.10500 0.10541 0.10840 0.12270 0.12891 0.13017 0.13297 0.13897 0.14209 0.15136 0.15146 0.15674 0.16718 0.17597 0.17813 0.18473 0.19073 0.19192 0.20257 0.20860 0.21476 0.21834 0.22387 0.22432 0.22981 0.23362 0.24329 0.24498 0.24836 0.24979 0.25870 0.26737 0.26929 0.27548 0.28027 0.29000 0.29311 0.29461 0.30106 0.30340 0.31053 0.31265 0.31619 0.31630 0.32172 0.33215 0.33765 0.34654 0.34791 0.35025 0.36051 0.37083 0.37671 0.38160 0.38918 0.39218 0.39353 0.40642 0.41039 0.41980 0.42294 0.43224 0.43774 0.45180 0.46139 0.46722 0.47275 0.48349 0.49131 0.49822 0.50117 0.50500 0.52012 0.54403 0.54451 0.54856 0.55795 0.55864 0.56887 0.57175 0.57789 0.58811 0.59402 0.62197 0.63068 0.63853 0.64889 0.65782 0.66877 0.67231 0.67824 0.68027 0.69440 0.69917 0.72730 0.73827 0.74588 0.75578 0.76773 0.76824 0.78114 0.79425 0.80197 0.81972 0.83801 0.84088 0.84456 0.85229 0.86438 0.86546 0.87162 0.88225 0.89088 0.90537 0.91366 0.92513 0.93741 0.93853 0.94406 0.94817 0.96706 0.97639 0.97839 0.98205 0.98247 0.98569 0.99417 1.00268 1.01543 1.02224 1.02874 1.03159 1.03635 1.04283 1.04682 1.06457 1.06886 1.07735 1.08584 1.10062 1.10212 1.11371 1.12488 1.12588 1.13185 1.14720 1.17355 1.18738 1.19067 1.19664 1.21524 1.22278 1.22839 1.24640 1.25724 1.26174 1.27446 1.29384 1.29537 1.32999 1.34908 1.35389 1.36873 1.38212 1.39065 1.41818 1.42987 1.45163 1.45399 1.46114 1.47581 1.47711 1.50141 1.50280 1.51024 1.52960 1.54075 1.54464 1.54723 1.56048 1.56577 1.57509 1.58163 1.60437 1.60735 1.61338 1.62528 1.62709 1.65811 1.67206 1.68689 1.70991 1.74220 1.75632 1.76763 1.79690 1.79865 1.81056 1.85169 1.85358 1.85637 1.87011 1.87157 1.88518 1.89160 1.91784 1.94113 1.94902 1.98675 2.02806 2.03993 2.04674 2.06029 2.06236 2.07646 2.10891 2.13042 2.13735 2.14804 2.15255 2.15410 2.16384 2.17613 2.18408 2.18858 2.20650 2.22393 2.23541 2.23834 2.25565 2.26617 2.26751 2.28125 2.29404 2.31531 2.31789 2.32863 2.33200 2.34164 2.35224 2.35546 2.36491 2.37846 2.39355 2.40691 2.41527 2.42166 2.43712 2.44307 2.44413 2.44907 2.46017 2.48770 2.49396 2.49996 2.50408 2.50641 2.51712 2.53598 2.54140 2.56614 2.57317 2.57704 2.57997 2.60337 2.60904 2.61409 2.62889 2.63068 2.63825 2.65611 2.66403 2.66853 2.68138 2.68695 2.70170 2.70810 2.71951 2.73799 2.74079 2.77345 2.78548 2.78789 2.79777 2.80013 2.81924 2.82893 2.85513 2.86715 2.86800 2.87874 2.88064 2.90772 2.90827 2.92020 2.93087 2.93625 2.95572 2.96867 2.96978 2.97559 2.99356 3.02948 3.04961 3.05255 3.05805 3.06526 3.06763 3.07483 3.08490 3.11907 3.15235 3.15533 3.16950 3.17092 3.19930 3.21212 3.21433 3.24970 3.27759 3.27775 3.28492 3.29693 3.30668 3.30917 3.32014 3.33245 3.34246 3.37598 3.37921 3.38408 3.40857 3.41080 3.45771 3.47985 3.49337 3.52731 3.53273 3.53739 3.56893 3.58815 3.60391 3.61714 3.63652 3.65460 3.66803 3.69205 3.70972 3.71203 3.74888 3.77220 3.78867 3.79004 3.81014 3.82792 3.85263 3.85700 3.85974 3.87993 3.91541 3.93443 3.94095 3.94835 3.96510 3.98043 3.98346 3.99799 3.99896 4.00938 4.03090 4.06412 4.07132 4.09064 4.10915 4.11690 4.12817 4.14335 4.16706 4.17273 4.19969 4.20482 4.27066 4.27396 4.30719 4.32927 4.35257 4.36316 4.37863 4.40973 4.45436 4.45930 4.48256 4.49209 4.52543 4.56283 4.58673 4.63299 4.67591 4.71149 4.71396 4.80666 4.80892 5.00507 5.09280 5.15856 5.20554 5.22661 5.29514 5.30932 5.32605 5.37896 5.40055 5.48342 5.48938 5.55721 5.75866 5.78719 6.02854 6.07968 6.30959 6.49957 6.58965 6.60267 6.60769 6.65884 6.66253 6.68070 6.70692 6.71363 6.72795 6.73999 6.74300 6.76203 6.78283 6.84809 6.86588 6.87146 6.89197 6.91142 6.95998 6.98260 6.99087 6.99572 6.99693 7.02449 7.02831 7.03162 7.05098 7.09989 7.10175 7.11323 7.11965 7.13818 7.14329 7.14658 7.16090 7.19415 7.24708 7.29104 7.31077 7.33669 7.34667 7.35956 7.41183 7.45695 7.45895 7.47527 7.49786 7.55913 7.58276 7.61670 7.65880 7.69192 7.72497 7.75855 7.78587 7.81185 7.87879 7.92216 7.92273 7.92713 7.94190 7.94367 7.96076 7.96111 7.96810 7.97090 7.97819 8.02244 8.02975 8.05794 8.07998 8.12445 8.15803 8.23745 8.24793 8.26224 8.32512 8.47151 8.63675 8.79598 8.98971 9.04932 9.12196 9.16219 9.20685 9.20957 9.23787 9.35114 9.87636 10.01037 10.19988 10.73137 10.97967 24.23417 24.46590 24.59915 24.70893 24.73701 24.91590 25.08437 25.12286 25.17982 25.26324 25.40007 25.43160 25.61566 35.80329 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 22 C C C C C C C C C C C C C H H H H H H H H N 0.046903 0.573856 -0.386498 -0.402324 0.383199 -0.224059 1.168836 -0.195032 0.695676 0.558470 0.610361 0.293377 -0.201882 0.134480 0.145909 0.132301 0.143175 0.118953 0.070540 0.122705 0.137071 -0.926015 3.00000 -2.2183 2.4865 0.0001 3.3322 72.7248 -28.2402 -73.8251 0.5921 0.0006 0.0000 82.5049 -18.4600 -64.0449 0.5921 0.0006 0.0000 -39.0060 21.2919 -0.0000 -6.0329 -21.3361 -0.0017 2.2171 -0.9620 0.0017 -0.0007 -393.8808 -409.8502 -72.7939 94.2388 0.0211 -19.6426 -0.0001 0.0006 0.0001 -216.3463 -471.0508 -124.6703 0.0062 -0.0008 0.8909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-MOLIBDENO ZGHIDA 2020-01-29T00:00:00.000 0 acridine-H.c.q3.m1 3 1 Version=EM64L-G16RevB.01 State=1-A HF=-553.7169554 RMSD=8.701e-09 Dipole=-1.2564716,0.3741461,-0.0059866 Quadrupole=40.2422134,7.3725829,-47.6147964,33.7459806,0.2430281,-0.0316143 PG=C01 [X(C13H8N1)] 0 1.6841382763 1.6577316703 -0.0011072843 0 0.9229203334 0.4543253715 -0.000484015 0 -0.5219555744 0.4970024372 -0.0062769705 0 -2.5302999888 -0.6712868421 -0.0105708519 0 -3.1498198816 -1.9403628401 -0.0092181405 0 -4.5915939787 -2.0926599456 -0.0145264843 0 -5.0208783825 -0.8394140865 -0.0198600437 0 -4.7366105513 0.4712851404 -0.0225703117 0 -3.3030235487 0.5494960418 -0.0172731031 0 -2.6059438652 1.8016941915 -0.0183555811 0 -1.1996709915 1.7796934611 -0.012757982 0 -0.4173598007 2.9555798448 -0.013153903 0 1.0306614388 2.882656767 -0.00728924 0 2.7716870039 1.6084743791 0.0032935148 0 1.4095545824 -0.5219305683 0.004357149 0 -2.5587958854 -2.8602910842 -0.004128708 0 -5.1177788413 -3.052844893 -0.0137508646 0 -5.4368124511 1.3116123958 -0.0278176582 0 -3.1546783559 2.7432972527 -0.0232337283 0 -0.8890555937 3.9389395861 -0.0179008691 0 1.5977330567 3.8128274234 -0.0078199006 0 -1.1576273007 -0.661079963 -0.005318024