Gaussian 16 GINC-NIOBIO ZGHIDA acridine-H2.b1.q1.m4 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 47 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 1 4 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;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-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-H2.b1.q1.m4.gjf-176161/Gau-3815.inp" -scrdir="/temporal/zghida/acridine-H2.b1.q1.m4.gjf-176161/" chk=acridine-H2.b1.q1.m4.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.b1.q1.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.3646 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 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 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 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 120.4476 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 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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 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 21 21 5 5 5 5 9 9 9 9 21 21 6 6 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 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -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 179.9717 0.0013 -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 245 A 245 A 441 245 740.4954109206 21 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01681 0.01685 0.01695 0.01743 0.01779 0.01805 0.01905 0.01962 0.01965 0.01991 0.02000 0.02051 0.02101 0.02115 0.02146 0.02226 0.02236 0.02344 0.12589 0.16000 0.16000 0.16000 0.16002 0.16005 0.16068 0.22053 0.22679 0.22762 0.23514 0.23931 0.24569 0.24992 0.25065 0.26185 0.33530 0.33628 0.33632 0.33645 0.33671 0.33702 0.33962 0.34185 0.35956 0.38782 0.38905 0.40197 0.40668 0.41237 0.42109 0.42566 0.44758 0.45759 0.47038 0.49648 0.49919 0.50279 0.53059 -3.77111008e-06 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 D53 2.63432 2.65275 2.05005 2.68268 2.04976 2.72447 2.54577 2.70724 2.73354 2.53775 2.59153 2.05413 2.65941 2.59916 2.69015 2.05634 2.65562 2.65621 2.05415 2.67215 2.63802 2.05249 2.04997 2.10338 2.09097 2.08884 2.09881 2.12524 2.05914 2.07985 2.05814 2.14519 2.08415 2.05378 2.14526 2.07429 2.07143 2.13746 2.12220 2.12542 2.07546 2.10814 2.09958 2.08485 2.05506 2.14327 2.09046 2.09623 2.09650 2.05717 2.07894 2.14708 2.10104 2.08451 2.09763 2.10435 2.08997 2.08887 2.07323 0.00001 3.14156 3.14156 -0.00008 -0.00005 3.14155 3.14159 0.00001 0.00006 3.14159 -3.14150 0.00004 3.14150 -0.00009 -0.00003 3.14157 3.14159 -0.00006 -0.00004 -3.14156 -3.14155 0.00011 0.00003 -3.14154 3.14154 -0.00004 -3.14158 0.00010 0.00003 3.14155 -0.00001 0.00001 3.14156 -0.00002 3.14156 -3.14157 0.00001 -0.00006 3.14159 3.14155 0.00001 0.00009 -3.14151 -3.14156 0.00002 0.00004 -3.14156 -3.14154 0.00004 0.00003 -3.14158 -3.14155 0.00003 0.00008 -0.00014 0.00003 -0.00040 0.00003 0.00016 0.00038 -0.00014 0.00011 0.00005 -0.00032 0.00009 0.00023 -0.00006 -0.00004 0.00006 -0.00015 -0.00012 0.00005 0.00003 0.00018 0.00000 0.00003 0.00004 -0.00013 0.00008 0.00008 -0.00014 0.00006 -0.00000 0.00019 -0.00018 -0.00006 0.00014 -0.00008 0.00012 -0.00015 0.00003 0.00003 -0.00012 0.00006 -0.00013 0.00007 -0.00003 0.00004 -0.00001 0.00013 -0.00005 -0.00008 0.00003 -0.00004 0.00000 -0.00001 0.00015 -0.00015 -0.00009 0.00016 -0.00008 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00050 -0.00066 0.00012 -0.00030 0.00021 0.00065 -0.00004 0.00037 0.00061 -0.00037 -0.00006 0.00008 -0.00008 0.00023 -0.00062 0.00007 -0.00006 0.00007 0.00023 -0.00086 0.00070 0.00019 0.00019 -0.00008 -0.00074 0.00082 0.00001 -0.00007 0.00006 -0.00012 0.00037 -0.00025 -0.00014 0.00026 -0.00013 -0.00014 -0.00037 0.00051 -0.00002 0.00034 -0.00028 -0.00046 0.00074 0.00023 -0.00027 0.00004 0.00043 -0.00025 -0.00019 -0.00026 0.00014 0.00012 -0.00013 0.00091 -0.00079 0.00017 0.00097 -0.00113 0.00048 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00000 -0.00006 -0.00004 -0.00003 -0.00002 0.00003 0.00000 0.00005 0.00008 0.00010 0.00014 -0.00003 0.00002 -0.00008 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 -0.00004 0.00005 0.00004 -0.00002 -0.00007 -0.00001 -0.00006 0.00000 0.00005 0.00005 0.00010 0.00003 0.00001 -0.00002 -0.00004 0.00004 0.00006 0.00006 0.00008 -0.00002 -0.00002 -0.00003 -0.00003 -0.00010 0.00000 -0.00001 -0.00084 -0.00014 -0.00001 0.00088 -0.00059 -0.00015 0.00029 -0.00060 0.00017 0.00060 -0.00021 0.00034 0.00009 -0.00028 -0.00029 -0.00006 0.00070 0.00000 -0.00018 -0.00010 0.00019 -0.00024 0.00005 0.00033 -0.00079 0.00046 -0.00003 0.00049 -0.00046 -0.00019 0.00040 -0.00020 0.00054 -0.00057 0.00003 0.00007 -0.00072 0.00052 -0.00054 0.00002 -0.00022 0.00017 0.00006 0.00015 0.00003 -0.00018 0.00021 -0.00023 0.00002 0.00022 0.00030 -0.00052 -0.00048 0.00028 0.00019 0.00013 -0.00002 0.00002 0.00005 0.00009 0.00007 0.00005 -0.00000 -0.00002 -0.00009 0.00005 -0.00013 0.00001 0.00016 0.00015 0.00002 0.00001 -0.00000 0.00014 0.00007 -0.00010 -0.00010 -0.00027 -0.00007 -0.00011 0.00011 0.00007 -0.00000 -0.00018 -0.00006 0.00011 0.00006 -0.00006 0.00003 0.00007 0.00011 -0.00003 0.00002 0.00009 -0.00007 0.00005 -0.00011 -0.00013 -0.00013 0.00003 0.00004 -0.00011 -0.00009 -0.00012 -0.00010 0.00000 0.00002 -0.00002 -0.00000 0.00039 -0.00066 0.00010 -0.00114 0.00008 0.00064 0.00083 -0.00022 0.00046 -0.00008 -0.00066 0.00026 0.00051 0.00002 -0.00027 0.00017 -0.00034 -0.00022 0.00016 -0.00016 0.00070 0.00000 0.00009 0.00012 -0.00099 0.00087 0.00034 -0.00085 0.00052 -0.00015 0.00086 -0.00071 -0.00033 0.00066 -0.00033 0.00040 -0.00094 0.00054 0.00005 -0.00038 0.00024 -0.00100 0.00076 0.00001 -0.00010 0.00010 0.00059 -0.00022 -0.00037 -0.00005 -0.00009 0.00014 0.00009 0.00122 -0.00131 -0.00031 0.00125 -0.00094 0.00061 -0.00001 0.00002 0.00004 0.00007 0.00006 0.00004 0.00000 -0.00001 -0.00007 0.00004 -0.00010 0.00001 0.00010 0.00011 -0.00002 -0.00000 0.00003 0.00014 0.00012 -0.00001 -0.00000 -0.00013 -0.00010 -0.00009 0.00002 0.00003 -0.00003 -0.00015 -0.00008 0.00006 0.00002 -0.00001 0.00008 0.00005 0.00004 -0.00004 -0.00004 0.00010 -0.00002 0.00011 -0.00001 -0.00011 -0.00012 0.00001 -0.00000 -0.00007 -0.00003 -0.00006 -0.00002 -0.00001 -0.00000 -0.00005 -0.00003 2.63471 2.65209 2.05015 2.68153 2.04984 2.72511 2.54660 2.70702 2.73400 2.53767 2.59087 2.05439 2.65993 2.59918 2.68987 2.05651 2.65528 2.65599 2.05431 2.67199 2.63873 2.05249 2.05005 2.10349 2.08998 2.08971 2.09914 2.12438 2.05966 2.07971 2.05900 2.14448 2.08381 2.05444 2.14493 2.07470 2.07049 2.13800 2.12225 2.12504 2.07571 2.10714 2.10034 2.08486 2.05496 2.14337 2.09104 2.09601 2.09613 2.05712 2.07885 2.14722 2.10114 2.08572 2.09632 2.10404 2.09122 2.08793 2.07384 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00001 -3.14156 3.14159 0.00004 -3.14159 0.00002 -0.00005 3.14156 -3.14156 0.00008 0.00008 -3.14157 -3.14155 -0.00002 -0.00007 3.14155 3.14156 -0.00001 3.14158 -0.00005 -0.00005 -3.14158 0.00001 0.00000 -3.14155 0.00003 -3.14159 3.14158 -0.00003 0.00004 3.14157 -3.14153 0.00000 -0.00001 3.14156 -3.14155 0.00002 -0.00002 3.14159 3.14159 0.00002 0.00001 -3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000094 0.001758 0.000494 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.885588e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 9 17 10 11 18 12 13 19 20 1.394 1.4038 1.0848 1.4196 1.0847 1.4417 1.3472 1.4326 1.4465 1.3429 1.3714 1.087 1.4073 1.3754 1.4236 1.0882 1.4053 1.4056 1.087 1.414 1.396 1.0861 1.0848 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 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 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.5145 119.8037 119.6817 120.2529 121.767 117.9801 119.1669 117.9229 122.9102 119.4127 117.6729 122.9144 118.8481 118.6843 122.4676 121.5932 121.7775 118.9154 120.7875 120.2971 119.4531 117.7464 122.8005 119.7743 120.1052 120.1205 117.8671 119.1143 123.0186 120.381 119.4334 120.1856 120.5705 119.7463 119.6833 118.7875 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 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 21 21 5 5 5 5 9 9 9 9 21 21 6 6 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 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0006 179.9984 -180.0021 -0.0044 -0.0031 -180.0023 179.9996 0.0005 0.0034 -180.0001 180.0056 0.0021 -180.0054 -0.005 -0.0017 179.9987 -180.0001 -0.0037 -0.0023 -179.9982 -179.9977 0.0063 0.0019 180.0027 179.9971 -0.002 180.0009 0.0056 0.0017 -180.0024 -0.0008 0.0004 -180.0021 -0.001 -180.0019 180.0015 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4.31441 4.34625 4.55754 4.72506 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4592 0.8883 0.0 0.8883 0.4592 0.0 0.0 -0.0 1.0 -0.0144 -0.0067 0.0212 -1.935 -0.903 2.839 -0.691 -0.322 1.013 -0.646 -0.301 0.947 1 C 13 -0.1448 0.9895 1.0E-4 0.9895 0.1448 -0.0 0.0 -1.0E-4 1.0 -0.1134 -0.1075 0.2209 -15.216 -14.429 29.645 -5.429 -5.149 10.578 -5.075 -4.813 9.888 2 C 13 0.0 -0.0 1.0 -0.239 0.971 0.0 0.971 0.239 0.0 -0.0824 0.0268 0.0556 -11.056 3.592 7.464 -3.945 1.282 2.663 -3.688 1.198 2.49 3 C 13 0.0 0.0 1.0 -0.4164 0.9092 0.0 0.9092 0.4164 -0.0 -0.1148 0.0105 0.1043 -15.403 1.412 13.991 -5.496 0.504 4.992 -5.138 0.471 4.667 4 C 13 0.4256 0.9049 -0.0 0.9049 -0.4256 2.0E-4 -2.0E-4 1.0E-4 1.0 -0.1244 0.0483 0.0761 -16.696 6.481 10.215 -5.958 2.313 3.645 -5.569 2.162 3.407 5 C 13 -1.0E-4 2.0E-4 1.0 -0.5716 0.8205 -2.0E-4 0.8205 0.5716 -0.0 -0.4729 -0.4454 0.9183 -63.453 -59.775 123.228 -22.642 -21.329 43.971 -21.166 -19.939 41.104 6 C 13 0.5084 0.8611 0.0 -0.0 -0.0 1.0 0.8611 -0.5084 0.0 -0.4782 -0.4182 0.8964 -64.163 -56.125 120.288 -22.895 -20.027 42.922 -21.403 -18.721 40.124 7 C 13 -0.5168 0.8561 -0.0 -1.0E-4 -0.0 1.0 0.8561 0.5168 1.0E-4 -0.1106 0.0462 0.0644 -14.839 6.203 8.636 -5.295 2.213 3.082 -4.95 2.069 2.881 8 C 13 -0.0 0.0 1.0 0.327 0.945 -0.0 0.945 -0.327 0.0 -0.0713 -0.0147 0.086 -9.568 -1.968 11.535 -3.414 -0.702 4.116 -3.191 -0.656 3.848 9 C 13 -0.3818 0.9243 -1.0E-4 0.9243 0.3818 -0.0 -0.0 1.0E-4 1.0 -0.1091 -0.0845 0.1936 -14.636 -11.339 25.975 -5.222 -4.046 9.269 -4.882 -3.782 8.664 10 C 13 -0.0 0.0 1.0 0.0695 0.9976 -0.0 0.9976 -0.0695 0.0 -0.0459 0.0126 0.0333 -6.165 1.693 4.472 -2.2 0.604 1.596 -2.057 0.565 1.492 11 C 13 0.1925 0.9813 0.0 0.9813 -0.1925 0.0 -0.0 -0.0 1.0 -0.0973 -0.091 0.1883 -13.056 -12.217 25.273 -4.659 -4.359 9.018 -4.355 -4.075 8.43 12 C 13 0.3797 0.9251 1.0E-4 0.9251 -0.3797 -0.0 -0.0 -1.0E-4 1.0 -0.0363 -0.0301 0.0665 -4.875 -4.042 8.918 -1.74 -1.442 3.182 -1.626 -1.348 2.975 13 C 13 0.1361 0.9907 2.0E-4 -0.0 -2.0E-4 1.0 0.9907 -0.1361 0.0 -0.0045 -0.0036 0.0081 -2.427 -1.899 4.326 -0.866 -0.678 1.544 -0.81 -0.633 1.443 14 H 1 0.998 -0.0627 -0.0 0.0 -1.0E-4 1.0 0.0627 0.998 1.0E-4 -0.01 -0.0045 0.0145 -5.315 -2.427 7.741 -1.896 -0.866 2.762 -1.773 -0.809 2.582 15 H 1 1.0E-4 1.0E-4 1.0 0.9046 0.4263 -1.0E-4 -0.4263 0.9046 -0.0 -0.0213 -0.0177 0.039 -11.391 -9.431 20.822 -4.065 -3.365 7.43 -3.8 -3.146 6.945 16 H 1 -1.0E-4 1.0E-4 1.0 0.9302 -0.367 1.0E-4 0.367 0.9302 -0.0 -0.0213 -0.0175 0.0388 -11.343 -9.354 20.697 -4.047 -3.338 7.385 -3.784 -3.12 6.904 17 H 1 0.98 -0.1989 4.0E-4 -4.0E-4 1.0E-4 1.0 0.1989 0.98 -0.0 -0.0078 -0.0072 0.015 -4.14 -3.859 7.999 -1.477 -1.377 2.854 -1.381 -1.287 2.668 18 H 1 1.0 -0.0058 0.0 -0.0 0.0 1.0 0.0058 1.0 0.0 -0.0093 -0.0042 0.0135 -4.98 -2.228 7.207 -1.777 -0.795 2.572 -1.661 -0.743 2.404 19 H 1 -0.1849 0.9828 0.0 -0.0 -1.0E-4 1.0 0.9828 0.1849 0.0 -0.0069 -0.0033 0.0102 -3.689 -1.741 5.43 -1.316 -0.621 1.938 -1.231 -0.581 1.811 20 H 1 2.2232 2.1489 0.0000 3.0920 -33.0083 -56.8827 -78.5645 -0.6887 0.0001 -0.0001 23.1435 -0.7308 -22.4127 -0.6887 0.0001 -0.0001 81.5526 13.2229 -0.0001 5.0696 -2.1621 0.0012 1.4416 -1.1427 -0.0006 0.0023 -2215.5571 -571.4460 -78.2144 -8.8837 0.0050 -4.6405 -0.0012 0.0001 -0.0000 -451.7515 -503.4627 -135.6695 0.0023 -0.0006 -0.0975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -553.9203325 3.769464 0. 3.750167 6.645E-9 2.149E-4 13.0528749,3.6099433,-16.6628182,7.5323914,0.0961433,-0.0265421 C01 [X(C13H7N1)] 0.3223178 1.1730034 -0.0019791 -0.000108675 0.000247537 0.000003635 -0.000554905 0.000004923 -0.000004506 0.000892350 0.000065741 -0.000003270 0.000067622 -0.000424480 -0.000007157 -0.000534845 0.000243142 0.000003550 0.000498431 -0.000179611 0.000001621 -0.000261856 0.000271012 -0.000000888 0.000245605 -0.000097074 -0.000001980 -0.000041370 0.000257855 -0.000001588 0.000103969 -0.000267505 0.000009066 -0.000257144 0.000118090 -0.000000783 -0.000326250 -0.000073797 -0.000003515 0.000398406 -0.000120014 0.000001642 0.000032313 -0.000103297 -0.000001314 0.000097722 0.000018928 0.000002785 0.000124897 -0.000027270 -0.000001827 -0.000116323 -0.000005266 0.000000713 -0.000015651 0.000048666 -0.000000981 0.000126273 0.000072681 0.000000363 -0.000084309 0.000085681 -0.000000950 -0.000286262 -0.000135942 0.000005382 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:1.648,1.665,-.0012;.9301,.4701,-.0007;-.4894,.4885,-.0063;-2.4785,-.6964,-.0108;-3.1412,-1.9665,-.0099;-4.5122,-1.9976,-.0152;-5.2764,-.8159,-.0215;-4.6879,.4273,-.0227;-3.2671,.5163,-.0173;-2.5811,1.7428,-.0181;-1.1756,1.7564,-.0125;-.4166,2.9495,-.0128;.9784,2.8988,-.0072;2.7326,1.6425,.0031;1.4265,-.4943,.0038;-2.537,-2.8702,-.005;-5.2945,1.3307,-.0276;-3.1357,2.6776,-.0229;-.9283,3.9076,-.0174;1.5495,3.8211,-.0074;-1.1356,-.6935,-.0056; Gaussian 16 GINC-NIOBIO ZGHIDA acridine-H2.b1.q1.m4 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 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:1.648,1.665,-.0012;.9301,.4701,-.0007;-.4894,.4885,-.0063;-2.4785,-.6964,-.0108;-3.1412,-1.9665,-.0099;-4.5122,-1.9976,-.0152;-5.2764,-.8159,-.0215;-4.6879,.4273,-.0227;-3.2671,.5163,-.0173;-2.5811,1.7428,-.0181;-1.1756,1.7564,-.0125;-.4166,2.9495,-.0128;.9784,2.8988,-.0072;2.7326,1.6425,.0031;1.4265,-.4943,.0038;-2.537,-2.8702,-.005;-5.2945,1.3307,-.0276;-3.1357,2.6776,-.0229;-.9283,3.9076,-.0174;1.5495,3.8211,-.0074;-1.1356,-.6935,-.0056; acridine-H2.b1.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 9 17 10 11 18 12 13 19 20 1.394 1.4038 1.0848 1.4196 1.0847 1.4417 1.3472 1.4326 1.4465 1.3429 1.3714 1.087 1.4073 1.3754 1.4236 1.0882 1.4053 1.4056 1.087 1.414 1.396 1.0861 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 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 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.5145 119.8037 119.6817 120.2529 121.767 117.9801 119.1669 117.9229 122.9102 119.4127 117.6729 122.9144 118.8481 118.6843 122.4676 121.5932 121.7775 118.9154 120.7875 120.2971 119.4531 117.7464 122.8005 119.7743 120.1052 120.1205 117.8671 119.1143 123.0186 120.381 119.4334 120.1856 120.5705 119.7463 119.6833 118.7875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 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 21 21 5 5 5 5 9 9 9 9 21 21 6 6 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 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 0.0006 179.9984 179.9979 -0.0044 -0.0031 179.9977 179.9996 0.0005 0.0034 179.9999 -179.9944 0.0021 179.9946 -0.005 -0.0017 179.9987 179.9999 -0.0037 -0.0023 -179.9982 -179.9977 0.0063 0.0019 -179.9973 179.9971 -0.002 -179.9991 0.0056 0.0017 179.9976 -0.0008 0.0004 179.9979 -0.001 179.9981 -179.9985 0.0006 -0.0035 179.9999 179.9974 0.0008 0.0053 -179.9951 -179.9982 0.0014 0.0026 -179.9982 -179.997 0.0022 0.0015 -179.9994 -179.9977 0.0014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01340 0.01384 0.01427 0.01539 0.01610 0.01803 0.01914 0.01995 0.02101 0.02439 0.02475 0.02531 0.02587 0.02634 0.02757 0.02837 0.02930 0.03540 0.10073 0.10844 0.10927 0.11357 0.11880 0.12483 0.12584 0.16910 0.17752 0.18494 0.18628 0.19257 0.19846 0.20042 0.20628 0.22025 0.25582 0.26929 0.28013 0.30650 0.34119 0.35595 0.35705 0.35957 0.36170 0.36277 0.36444 0.36634 0.36765 0.36898 0.40633 0.40908 0.41490 0.42550 0.44735 0.47490 0.47613 0.49635 0.53381 Angle between quadratic step and forces= 28.62 degrees. 1 2 0.00053644 0.00000035 0.00000031 0.00000002 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 D53 2.63432 2.65275 2.05005 2.68268 2.04976 2.72447 2.54577 2.70724 2.73354 2.53775 2.59153 2.05413 2.65941 2.59916 2.69015 2.05634 2.65562 2.65621 2.05415 2.67215 2.63802 2.05249 2.04997 2.10338 2.09097 2.08884 2.09881 2.12524 2.05914 2.07985 2.05814 2.14519 2.08415 2.05378 2.14526 2.07429 2.07143 2.13746 2.12220 2.12542 2.07546 2.10814 2.09958 2.08485 2.05506 2.14327 2.09046 2.09623 2.09650 2.05717 2.07894 2.14708 2.10104 2.08451 2.09763 2.10435 2.08997 2.08887 2.07323 0.00001 3.14156 3.14156 -0.00008 -0.00005 3.14155 3.14159 0.00001 0.00006 3.14159 -3.14150 0.00004 3.14150 -0.00009 -0.00003 3.14157 3.14159 -0.00006 -0.00004 -3.14156 -3.14155 0.00011 0.00003 -3.14154 3.14154 -0.00004 -3.14158 0.00010 0.00003 3.14155 -0.00001 0.00001 3.14156 -0.00002 3.14156 -3.14157 0.00001 -0.00006 3.14159 3.14155 0.00001 0.00009 -3.14151 -3.14156 0.00002 0.00004 -3.14156 -3.14154 0.00004 0.00003 -3.14158 -3.14155 0.00003 0.00008 -0.00014 0.00003 -0.00040 0.00003 0.00016 0.00038 -0.00014 0.00011 0.00005 -0.00032 0.00009 0.00023 -0.00006 -0.00004 0.00006 -0.00015 -0.00012 0.00005 0.00003 0.00018 0.00000 0.00003 0.00004 -0.00013 0.00008 0.00008 -0.00014 0.00006 -0.00000 0.00019 -0.00018 -0.00006 0.00014 -0.00008 0.00012 -0.00015 0.00003 0.00003 -0.00012 0.00006 -0.00013 0.00007 -0.00003 0.00004 -0.00001 0.00013 -0.00005 -0.00008 0.00003 -0.00004 0.00000 -0.00001 0.00015 -0.00015 -0.00009 0.00016 -0.00008 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 -0.00070 0.00010 -0.00161 0.00009 0.00062 0.00109 -0.00014 0.00053 -0.00032 -0.00100 0.00032 0.00074 -0.00005 -0.00026 0.00021 -0.00045 -0.00039 0.00016 -0.00006 0.00071 0.00002 0.00006 0.00019 -0.00120 0.00101 0.00033 -0.00134 0.00101 -0.00005 0.00084 -0.00079 -0.00041 0.00065 -0.00025 0.00060 -0.00118 0.00057 -0.00001 -0.00050 0.00045 -0.00114 0.00069 -0.00013 -0.00001 0.00014 0.00042 -0.00009 -0.00033 0.00015 -0.00016 0.00002 0.00017 0.00118 -0.00135 -0.00047 0.00139 -0.00092 0.00049 -0.00001 0.00003 0.00004 0.00008 0.00006 0.00004 0.00001 -0.00001 -0.00006 0.00000 -0.00010 -0.00004 0.00009 0.00009 0.00003 0.00002 0.00000 0.00006 0.00004 -0.00003 -0.00004 -0.00011 -0.00003 -0.00005 0.00005 0.00004 -0.00002 -0.00010 -0.00003 0.00004 0.00001 -0.00001 0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00006 0.00000 0.00005 -0.00001 -0.00009 -0.00008 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00058 -0.00070 0.00010 -0.00161 0.00009 0.00062 0.00109 -0.00014 0.00053 -0.00032 -0.00100 0.00032 0.00074 -0.00005 -0.00026 0.00021 -0.00045 -0.00039 0.00016 -0.00006 0.00071 0.00002 0.00006 0.00019 -0.00120 0.00101 0.00033 -0.00134 0.00101 -0.00005 0.00084 -0.00079 -0.00041 0.00065 -0.00025 0.00060 -0.00118 0.00057 -0.00001 -0.00050 0.00045 -0.00114 0.00069 -0.00013 -0.00001 0.00014 0.00042 -0.00009 -0.00033 0.00015 -0.00016 0.00002 0.00017 0.00118 -0.00135 -0.00047 0.00139 -0.00092 0.00049 -0.00001 0.00003 0.00004 0.00008 0.00006 0.00004 0.00001 -0.00001 -0.00006 0.00000 -0.00010 -0.00004 0.00009 0.00009 0.00003 0.00002 0.00000 0.00006 0.00004 -0.00003 -0.00004 -0.00011 -0.00003 -0.00005 0.00005 0.00004 -0.00002 -0.00010 -0.00003 0.00004 0.00001 -0.00001 0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00006 0.00000 0.00005 -0.00001 -0.00009 -0.00009 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 2.63490 2.65205 2.05015 2.68106 2.04985 2.72509 2.54686 2.70710 2.73407 2.53743 2.59054 2.05444 2.66015 2.59910 2.68988 2.05656 2.65518 2.65581 2.05431 2.67209 2.63873 2.05251 2.05002 2.10356 2.08977 2.08985 2.09914 2.12389 2.06015 2.07981 2.05898 2.14440 2.08374 2.05443 2.14501 2.07489 2.07026 2.13804 2.12220 2.12491 2.07591 2.10700 2.10027 2.08472 2.05505 2.14342 2.09087 2.09615 2.09617 2.05731 2.07877 2.14710 2.10121 2.08569 2.09629 2.10388 2.09136 2.08795 2.07372 -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 0.00000 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| 0.000399 0.000094 0.002114 0.000536 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.261977e-06 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 47 44 745.2354320212 21 21 21 1.00e+00 60 F 0.000000 1.394021 0.000000 2.439809 1.419611 0.000000 4.754440 3.602713 2.315320 0.000000 6.010381 4.744740 3.613759 1.432610 0.000000 7.166798 5.975635 4.729029 2.414313 1.371381 0.000000 7.355428 6.338339 4.961550 2.800426 2.425556 1.407301 0.000000 6.455678 5.618185 4.198977 2.478720 2.850071 2.431244 1.375415 0.000000 5.047593 4.197495 2.777888 1.446526 2.486004 2.805290 2.410756 1.423564 0.000000 4.229880 3.734807 2.439009 2.441325 3.751350 4.209412 3.716299 2.483711 1.405296 0.000000 2.825107 2.467552 1.441730 2.777392 4.209976 5.022483 4.840767 3.755355 2.431537 1.405603 0.000000 2.431603 2.821593 2.462098 4.188561 5.620560 6.422408 6.147780 4.960358 3.747786 2.478171 1.414039 0.000000 1.403775 2.429225 2.822073 4.987592 6.375171 7.356741 7.274719 6.181872 4.868383 3.742593 2.438224 1.395982 0.000000 1.084838 2.150227 3.422403 5.711942 6.893934 8.107854 8.377808 7.519353 6.104518 5.314715 3.909893 3.409725 2.157696 0.000000 2.170704 1.084686 2.153302 3.910301 4.799112 6.126052 6.710660 6.183523 4.801236 4.589809 3.440524 3.906086 3.422627 2.504343 0.000000 6.171147 4.814424 3.933670 2.174587 1.086997 2.159333 3.424100 3.936971 3.464269 4.613178 4.822770 6.193961 6.755743 6.937825 4.621123 0.000000 6.950563 6.283842 4.878388 3.469716 3.938118 3.418998 2.146638 1.088170 2.184862 2.744461 4.140830 5.139458 6.465950 8.033172 6.964440 5.025066 0.000000 4.889756 4.626516 3.434492 3.437467 4.644204 4.873650 4.097192 2.733726 2.165379 1.087008 2.165818 2.732655 4.120100 5.958965 5.556625 5.580066 2.544504 0.000000 3.415609 3.907703 3.447147 4.857963 6.277111 6.907621 6.420026 5.123170 4.119595 2.723660 2.165326 1.086130 2.157120 4.305004 4.992216 6.966083 5.069907 2.526956 0.000000 2.158351 3.407816 3.906847 6.052519 7.449799 8.402468 8.251929 7.100917 5.841389 4.624042 3.418948 2.150670 1.084795 2.479200 4.317229 7.840515 7.283019 4.822746 2.479290 0.000000 3.648492 2.370924 1.347164 1.342919 2.375456 3.619649 4.142599 3.724929 2.450917 2.832887 2.450301 3.713333 4.168244 4.518865 2.569894 2.588785 4.625372 3.919895 4.605798 5.252822 0.000000 C13H7N(1+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 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:3.4963,-.7628,0;2.27,-1.4257,0;1.0577,-.687,0;-1.2576,-.6939,0;-2.4747,-1.4497,0;-3.6705,-.7782,0;-3.7264,.6279,0;-2.5869,1.3982,0;-1.3188,.7513,0;-.1039,1.4576,-.0001;1.1127,.7537,0;2.3734,1.394,.0001;3.5483,.6401,.0001;4.4183,-1.3345,0;2.2062,-2.5085,-.0001;-2.4149,-2.535,.0001;-2.649,2.4846,-.0001;-.1052,2.5446,-.0001;2.4209,2.4791,.0001;4.5094,1.1431,.0001;-.1004,-1.3753,0; 2.1770519 0.4853539 0.3968743 1 -553.920332458 3.7695 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 and R2 ints in memory in canonical form, NReq=916754477. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.75D-14 1.52D-09 XBig12= 2.79D+03 4.05D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.75D-14 1.52D-09 XBig12= 3.65D+02 4.68D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.60D+01 1.19D+00. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 1.72D-01 8.57D-02. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.16D-03 4.01D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 6.14D-06 3.32D-04. 58 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 2.02D-08 1.08D-05. 26 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 6.04D-11 5.57D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 1.94D-13 3.64D-08. 2 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 8.27D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 467 with 66 vectors. Isotropic polarizability for W= 0.000000 169.85 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -553.9203325 3.769464 0. 3.750167 3.935E-9 2.149E-4 0.1558749 0.165273 13.0528761,3.6099264,-16.6628025,7.5323595,0.0961432,-0.0265422 C01 [X(C13H7N1)] 0.3223179 1.1730022 -0.0019792 0.4814141 0.035963 0.0019046 0.7211539 0.1915432 0.0022103 0.0000552 -0.0004722 -0.0310032 0.0653585 0.0850954 0.0000445 -0.5459079 0.0705726 -0.0023385 0.0017287 0.0001298 -0.0044856 -0.7566465 -0.4517965 -0.0021968 -0.7729466 -0.3647442 -0.0017229 -0.0012338 -0.0004259 0.116658 -0.8487582 -0.471769 -0.0025203 -0.1735807 0.0284818 -0.0004314 -0.0033513 -0.0016034 0.12226 -0.247288 -0.4583149 0.0002822 0.1912785 0.1069345 0.0004795 -0.0015213 -0.0020922 0.0061565 0.6389478 0.6423571 0.000659 -0.1972472 0.0070519 -0.0007474 0.0029943 0.0025595 0.017745 0.2818799 -0.0575277 0.0011281 0.9672489 0.4166473 0.00276 -0.0017262 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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:1.648,1.665,-.0012;.9301,.4701,-.0007;-.4894,.4885,-.0063;-2.4785,-.6964,-.0108;-3.1412,-1.9665,-.0099;-4.5122,-1.9976,-.0152;-5.2764,-.8159,-.0215;-4.6879,.4273,-.0227;-3.2671,.5163,-.0173;-2.5811,1.7428,-.0181;-1.1756,1.7564,-.0125;-.4166,2.9495,-.0128;.9784,2.8988,-.0072;2.7326,1.6425,.0031;1.4265,-.4943,.0038;-2.537,-2.8702,-.005;-5.2945,1.3307,-.0276;-3.1357,2.6776,-.0229;-.9283,3.9076,-.0174;1.5495,3.8211,-.0074;-1.1356,-.6935,-.0056; chk=acridine-H2.b1.q1.m4.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.b1.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.b1.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 47 44 745.2354320212 21 21 21 1.00e+00 60 F 0.000000 1.394021 0.000000 2.439809 1.419611 0.000000 4.754440 3.602713 2.315320 0.000000 6.010381 4.744740 3.613759 1.432610 0.000000 7.166798 5.975635 4.729029 2.414313 1.371381 0.000000 7.355428 6.338339 4.961550 2.800426 2.425556 1.407301 0.000000 6.455678 5.618185 4.198977 2.478720 2.850071 2.431244 1.375415 0.000000 5.047593 4.197495 2.777888 1.446526 2.486004 2.805290 2.410756 1.423564 0.000000 4.229880 3.734807 2.439009 2.441325 3.751350 4.209412 3.716299 2.483711 1.405296 0.000000 2.825107 2.467552 1.441730 2.777392 4.209976 5.022483 4.840767 3.755355 2.431537 1.405603 0.000000 2.431603 2.821593 2.462098 4.188561 5.620560 6.422408 6.147780 4.960358 3.747786 2.478171 1.414039 0.000000 1.403775 2.429225 2.822073 4.987592 6.375171 7.356741 7.274719 6.181872 4.868383 3.742593 2.438224 1.395982 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NIOBIO ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.b1.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-554.0711268 S2=3.770487 S2-1=0. S2A=3.750188 RMSD=3.644e-09 Dipole=0.3262283,1.1885104,-0.00201 Quadrupole=13.2582212,3.7362522,-16.9944733,7.5759438,0.0981367,-0.0276327 PG=C01 [X(C13H7N1)] 0 1.6480097868 1.6650382212 -0.0011903882 0 0.9301144432 0.4700814859 -0.0007240116 0 -0.4893658238 0.4884901647 -0.006308199 0 -2.4785159279 -0.6964009559 -0.0108244672 0 -3.1411664763 -1.9665440697 -0.0099184643 0 -4.5121859761 -1.9975823953 -0.0152238428 0 -5.2763721927 -0.8158561464 -0.0215323601 0 -4.6878646676 0.427294996 -0.0226756301 0 -3.2670933122 0.5162574361 -0.0173276886 0 -2.5811223448 1.7427560949 -0.0180790415 0 -1.1755964645 1.7564150898 -0.0125226687 0 -0.4166219096 2.9495049526 -0.0127878477 0 0.9784286809 2.8988170949 -0.0071583715 0 2.7326043881 1.642467788 0.0031345229 0 1.4265332949 -0.4943315026 0.0038100871 0 -2.5370493727 -2.8701926682 -0.004977645 0 -5.2944568867 1.3306970739 -0.0276201352 0 -3.1357006282 2.6776387453 -0.0228843739 0 -0.9282672332 3.9075637917 -0.0174269614 0 1.5494958913 3.8211311991 -0.0074144947 0 -1.1356099188 -0.6935498261 -0.0055990187