Gaussian 16 GINC-CIBELES2-208 ZGHIDA acridine-H2.a7.q3.m2 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 45 245 (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 3 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;1.5573,-.4403,.0066;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-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.a7.q3.m2.gjf-178358/Gau-6969.inp" -scrdir="/temporal/zghida/acridine-H2.a7.q3.m2.gjf-178358/" chk=acridine-H2.a7.q3.m2.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.a7.q3.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.4258 1.1 1.3646 1.1 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 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 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 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 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 0.078 179.9999 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 738.9088428504 21 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01686 0.01696 0.01741 0.01777 0.01807 0.01917 0.01939 0.01986 0.02003 0.02014 0.02061 0.02100 0.02121 0.02184 0.02195 0.02328 0.02372 0.07221 0.13524 0.16001 0.16002 0.16015 0.16088 0.16123 0.18160 0.18992 0.21422 0.23254 0.23760 0.24301 0.24626 0.25585 0.26465 0.32296 0.33531 0.33593 0.33643 0.33647 0.33682 0.33698 0.33887 0.34837 0.38078 0.39062 0.40115 0.40692 0.41001 0.42687 0.43852 0.46138 0.48008 0.48472 0.49856 0.51594 0.52383 0.57446 -1.23968687e-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 2.50448 2.52517 2.77161 2.06826 2.73881 2.52056 2.59753 2.82265 2.50584 2.48652 2.75255 2.07119 2.65717 2.06583 2.67847 2.05834 2.67399 2.68176 2.06066 2.67889 2.71843 2.06428 2.06753 2.58322 1.83714 2.28852 2.15752 2.08546 2.03337 2.16436 1.81531 2.29414 2.17374 2.54584 1.84835 2.27988 2.15495 2.12542 2.02163 2.13613 2.12010 2.06773 2.09536 2.11135 2.00077 2.17106 2.11740 2.06626 2.09952 2.04045 2.10455 2.13819 2.14057 2.13190 2.01071 1.81543 2.28988 2.17787 2.06966 -0.00002 3.14159 -0.00003 3.14158 0.00005 3.14156 -3.14156 -0.00004 3.14157 -0.00003 0.00006 -3.14154 -3.14159 -0.00008 -0.00058 3.14111 0.00016 -3.14148 -3.14153 0.00002 3.14151 0.00003 0.00063 -3.14101 -0.00026 3.14138 3.14137 -0.00017 0.00009 -3.14147 -3.14155 0.00007 -0.00003 -3.14158 3.14153 -0.00002 -0.00003 3.14158 3.14151 -0.00006 -0.00000 -3.14159 3.14157 -0.00001 -0.00003 -3.14157 3.14155 0.00001 0.00005 -3.14156 -3.14159 -0.00001 0.00006 -0.00002 -0.00005 -0.00000 0.00011 0.00004 0.00009 -0.00023 -0.00008 -0.00010 0.00014 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00000 0.00010 -0.00001 -0.00007 0.00008 -0.00006 0.00011 -0.00005 0.00006 -0.00011 0.00005 -0.00003 -0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 0.00005 -0.00008 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00010 0.00003 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 0.00019 -0.00031 -0.00109 0.00008 0.00033 0.00016 0.00090 -0.00046 -0.00025 -0.00036 0.00061 0.00008 -0.00010 -0.00000 0.00021 0.00002 -0.00034 0.00034 -0.00000 -0.00019 0.00016 0.00001 -0.00004 0.00014 0.00055 -0.00100 0.00046 -0.00050 0.00073 -0.00024 0.00070 -0.00079 0.00009 -0.00043 -0.00022 0.00082 -0.00059 0.00024 -0.00043 0.00019 0.00021 0.00005 -0.00025 -0.00050 0.00026 0.00024 -0.00018 0.00006 0.00012 -0.00000 0.00009 -0.00009 0.00032 0.00003 -0.00035 -0.00060 0.00060 0.00000 0.00007 -0.00005 0.00001 -0.00003 0.00003 0.00009 0.00005 0.00003 -0.00001 -0.00005 -0.00006 -0.00001 -0.00001 0.00006 0.00001 0.00032 0.00028 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 -0.00000 -0.00039 -0.00035 0.00020 0.00015 0.00016 0.00012 -0.00008 -0.00010 -0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00007 0.00002 0.00005 -0.00000 0.00011 0.00002 0.00023 -0.00003 0.00008 0.00015 -0.00026 -0.00040 -0.00010 -0.00010 0.00020 -0.00008 -0.00008 0.00002 -0.00011 -0.00002 0.00030 -0.00025 -0.00000 0.00004 0.00016 0.00004 0.00000 0.00027 -0.00011 -0.00022 0.00033 -0.00001 0.00003 -0.00003 -0.00005 -0.00011 0.00016 0.00017 -0.00021 0.00009 0.00012 0.00011 -0.00007 -0.00004 -0.00024 -0.00002 0.00026 0.00022 0.00001 -0.00023 -0.00007 0.00016 -0.00009 0.00004 -0.00008 0.00005 0.00021 -0.00018 -0.00003 -0.00028 0.00005 0.00023 -0.00011 0.00009 -0.00004 0.00011 -0.00005 -0.00021 -0.00005 -0.00008 0.00007 0.00013 0.00014 -0.00004 -0.00003 -0.00012 0.00004 0.00010 0.00004 -0.00008 -0.00005 -0.00002 0.00000 0.00004 -0.00003 -0.00005 -0.00008 -0.00002 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00009 -0.00001 0.00010 -0.00001 -0.00019 -0.00005 -0.00009 0.00005 0.00031 -0.00029 -0.00086 0.00005 0.00041 0.00030 0.00064 -0.00086 -0.00035 -0.00046 0.00081 -0.00000 -0.00018 0.00002 0.00010 0.00001 -0.00004 0.00009 -0.00000 -0.00015 0.00032 0.00005 -0.00004 0.00042 0.00043 -0.00122 0.00079 -0.00051 0.00077 -0.00026 0.00065 -0.00090 0.00025 -0.00026 -0.00043 0.00091 -0.00047 0.00035 -0.00050 0.00015 -0.00003 0.00002 0.00001 -0.00027 0.00027 0.00000 -0.00025 0.00022 0.00003 0.00003 0.00001 -0.00004 0.00053 -0.00016 -0.00037 -0.00088 0.00065 0.00023 -0.00004 0.00004 -0.00003 0.00008 -0.00002 -0.00012 -0.00000 -0.00006 0.00006 0.00008 0.00008 -0.00005 -0.00004 -0.00007 0.00006 0.00042 0.00032 -0.00012 -0.00009 -0.00004 -0.00001 0.00008 -0.00003 -0.00044 -0.00043 0.00018 0.00015 0.00017 0.00014 -0.00006 -0.00009 -0.00004 -0.00006 0.00004 -0.00000 0.00006 0.00002 0.00002 0.00000 0.00005 0.00004 0.00001 0.00000 0.00002 0.00002 0.00005 -0.00003 0.00006 -0.00003 -0.00012 -0.00003 -0.00004 0.00005 2.50479 2.52487 2.77075 2.06831 2.73922 2.52086 2.59817 2.82179 2.50548 2.48605 2.75336 2.07119 2.65699 2.06585 2.67857 2.05835 2.67395 2.68185 2.06065 2.67874 2.71875 2.06434 2.06748 2.58363 1.83758 2.28730 2.15831 2.08495 2.03414 2.16410 1.81596 2.29324 2.17399 2.54558 1.84792 2.28079 2.15448 2.12577 2.02113 2.13629 2.12007 2.06775 2.09537 2.11108 2.00104 2.17106 2.11715 2.06648 2.09955 2.04048 2.10455 2.13815 2.14110 2.13175 2.01034 1.81455 2.29054 2.17810 2.06962 0.00002 3.14156 0.00005 3.14156 -0.00007 3.14156 3.14157 0.00002 -3.14153 0.00006 0.00001 -3.14158 3.14153 -0.00002 -0.00016 3.14144 0.00003 -3.14157 -3.14157 0.00001 3.14159 0.00000 0.00019 -3.14144 -0.00008 3.14153 3.14154 -0.00003 0.00003 -3.14156 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00001 -0.00002 3.14158 3.14156 -0.00002 0.00001 -3.14158 -3.14159 0.00000 0.00002 3.14158 -3.14157 -0.00001 -0.00006 -3.14159 3.14156 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000045 0.001376 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.137160e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3253 1.3363 1.4667 1.0945 1.4493 1.3338 1.3746 1.4937 1.326 1.3158 1.4566 1.096 1.4061 1.0932 1.4174 1.0892 1.415 1.4191 1.0905 1.4176 1.4385 1.0924 1.0941 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 148.0074 105.2606 131.1227 123.6166 119.4881 116.5033 124.0086 104.0094 131.4446 124.546 145.8658 105.9028 130.6276 123.4696 121.7776 115.8309 122.3914 121.4727 118.472 120.0553 120.9717 114.6357 124.3926 121.3182 118.3879 120.2938 116.909 120.5817 122.5093 122.6458 122.149 115.2053 104.0164 131.2007 124.7829 118.5825 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0011 179.9998 -0.0018 179.9994 0.0027 179.9984 180.0018 -0.0024 -180.0012 -0.0016 0.0034 -179.997 180.0002 -0.0043 -0.0332 179.9726 0.0089 -179.9937 -179.9963 0.0011 179.9952 0.0019 0.0362 -179.9665 -0.015 179.9876 179.9874 -0.01 0.0052 -179.993 -179.9976 0.0042 -0.0019 -179.9991 179.9962 -0.001 -0.002 179.9991 179.9954 -0.0035 0.0 -179.9996 -180.0012 -0.0008 -0.0018 180.0011 -180.0022 0.0006 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2.81890 2.86107 2.95884 3.03087 3.06455 3.13311 3.20506 3.55881 3.57498 3.62781 3.64775 3.67057 3.68698 3.75467 3.87136 3.91431 3.95646 4.00857 4.05984 4.20606 4.35195 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0E-4 1.0E-4 1.0 0.8545 -0.5195 2.0E-4 0.5195 0.8545 0.0 -0.0359 0.0052 0.0306 -4.813 0.704 4.109 -1.717 0.251 1.466 -1.605 0.235 1.37 1 C 13 -0.2774 0.9607 -0.0 0.9607 0.2774 0.0 -0.0 0.0 1.0 -0.107 -0.103 0.21 -14.364 -13.816 28.181 -5.126 -4.93 10.056 -4.791 -4.609 9.4 2 C 13 -0.0 -0.0 1.0 -0.3441 0.9389 0.0 0.9389 0.3441 0.0 -0.0871 0.0354 0.0517 -11.686 4.752 6.933 -4.17 1.696 2.474 -3.898 1.585 2.313 3 C 13 -1.0E-4 0.0 1.0 0.3454 0.9385 0.0 0.9385 -0.3454 1.0E-4 -0.0983 0.0327 0.0656 -13.189 4.389 8.8 -4.706 1.566 3.14 -4.4 1.464 2.935 4 C 13 0.941 0.3385 -3.0E-4 -0.3385 0.941 -4.0E-4 1.0E-4 5.0E-4 1.0 -0.1236 -0.1044 0.228 -16.592 -14.007 30.598 -5.92 -4.998 10.918 -5.534 -4.672 10.207 5 C 13 2.0E-4 3.0E-4 1.0 0.0378 0.9993 -3.0E-4 0.9993 -0.0378 -2.0E-4 -0.0754 0.0353 0.0401 -10.113 4.735 5.377 -3.609 1.69 1.919 -3.373 1.58 1.794 6 C 13 -0.2424 0.9702 1.0E-4 0.9702 0.2424 -0.0 0.0 -0.0 1.0 -0.1294 -0.1182 0.2477 -17.369 -15.865 33.234 -6.198 -5.661 11.859 -5.794 -5.292 11.086 7 C 13 -0.4388 0.8986 0.0 0.8986 0.4388 0.0 0.0 -0.0 1.0 -0.0896 -0.0774 0.167 -12.029 -10.385 22.415 -4.292 -3.706 7.998 -4.012 -3.464 7.477 8 C 13 0.0 -4.0E-4 1.0 -0.084 0.9965 4.0E-4 0.9965 0.084 0.0 -0.0196 -3.0E-4 0.02 -2.631 -0.047 2.677 -0.939 -0.017 0.955 -0.877 -0.016 0.893 9 C 13 0.3422 0.9396 1.0E-4 0.9396 -0.3422 0.0 -1.0E-4 -0.0 1.0 -0.1019 -0.0998 0.2017 -13.672 -13.39 27.062 -4.879 -4.778 9.656 -4.56 -4.466 9.027 10 C 13 -1.0E-4 -0.0011 1.0 0.1488 0.9889 0.0011 0.9889 -0.1488 -0.0 -0.0076 -0.0019 0.0095 -1.013 -0.257 1.271 -0.362 -0.092 0.454 -0.338 -0.086 0.424 11 C 13 0.4276 0.904 -1.0E-4 0.904 -0.4276 0.0 -0.0 1.0E-4 1.0 -0.0579 -0.046 0.1039 -7.768 -6.173 13.941 -2.772 -2.203 4.974 -2.591 -2.059 4.65 12 C 13 0.4282 0.9037 0.0 0.9037 -0.4282 1.0E-4 -1.0E-4 0.0 1.0 -0.0869 -0.0767 0.1636 -11.656 -10.292 21.948 -4.159 -3.672 7.832 -3.888 -3.433 7.321 13 C 13 0.9998 0.0206 0.0 -0.0 0.0 1.0 -0.0206 0.9998 -0.0 -0.0103 -0.0034 0.0137 -5.516 -1.803 7.319 -1.968 -0.643 2.611 -1.84 -0.601 2.441 14 H 1 -4.0E-4 -4.0E-4 1.0 0.8108 0.5853 6.0E-4 -0.5853 0.8108 1.0E-4 -0.003 -0.0 0.003 -1.605 -0.005 1.61 -0.573 -0.002 0.575 -0.536 -0.002 0.537 15 H 1 0.3098 0.9508 0.0 1.0E-4 -0.0 1.0 0.9508 -0.3098 -1.0E-4 -0.0162 -0.0034 0.0196 -8.651 -1.803 10.454 -3.087 -0.643 3.73 -2.886 -0.602 3.487 16 H 1 0.9899 -0.1417 -0.0 0.0 0.0 1.0 0.1417 0.9899 -0.0 -0.0098 -0.0044 0.0142 -5.233 -2.344 7.576 -1.867 -0.836 2.703 -1.745 -0.782 2.527 17 H 1 1.0 -0.0078 1.0E-4 -1.0E-4 -1.0E-4 1.0 0.0078 1.0 1.0E-4 -0.0102 -0.0036 0.0138 -5.426 -1.92 7.346 -1.936 -0.685 2.621 -1.81 -0.64 2.451 18 H 1 0.9943 0.1065 0.0 -0.0 1.0E-4 1.0 -0.1065 0.9943 -1.0E-4 -0.0054 -0.0035 0.0089 -2.879 -1.862 4.741 -1.027 -0.664 1.692 -0.96 -0.621 1.581 19 H 1 -0.3124 0.9499 -0.0 -0.0 0.0 1.0 0.9499 0.3124 0.0 -0.0107 -0.0025 0.0132 -5.726 -1.325 7.051 -2.043 -0.473 2.516 -1.91 -0.442 2.352 20 H 1 0.5564 1.4924 0.0005 1.5928 80.2763 -32.0238 -74.1114 2.4702 -0.0011 -0.0006 88.8960 -23.4042 -65.4918 2.4702 -0.0011 -0.0006 -16.7534 15.0728 0.0005 9.6560 -2.4942 0.0156 -0.2495 -0.6562 0.0014 0.0015 -168.6013 -403.3268 -71.0983 143.5304 -0.0369 -27.0447 -0.0025 -0.0017 -0.0005 -225.4674 -480.7024 -117.9377 -0.0112 -0.0054 0.2956 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -552.8825056 0.772519 0. 0.750401 6.553E-9 9.407E-5 42.7997605,5.8909245,-48.690685,37.4909435,0.205905,-0.0413197 C01 [X(C13H7N1)] -0.1108628 0.6167602 -0.0021799 -0.000089687 0.000063974 0.000000252 -0.000114147 -0.000076117 0.000003056 0.000167971 -0.000129009 -0.000004128 -0.000046657 0.000366035 -0.000010927 -0.000102798 -0.000125627 0.000016473 0.000174025 -0.000136319 -0.000004343 -0.000023207 0.000161706 0.000000592 -0.000036582 0.000033584 -0.000001418 0.000186859 -0.000292351 0.000004086 -0.000019793 0.000044723 0.000000746 -0.000081021 0.000154393 -0.000000410 0.000000391 -0.000157878 0.000004380 0.000109009 0.000108697 -0.000003592 0.000060602 0.000042265 -0.000000227 -0.000017623 0.000012252 -0.000004075 -0.000003996 -0.000009535 0.000001565 0.000000421 0.000002962 -0.000000988 0.000003073 0.000010173 -0.000000446 -0.000016157 0.000012922 -0.000000568 0.000012591 -0.000014091 0.000000349 -0.000163273 -0.000072757 -0.000000378 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:1.3902,1.6799,-.0033;.9974,.4142,-.0006;-.4684,.4649,-.006;-2.4306,-.7097,-.0093;-3.3386,-1.7417,-.0094;-4.6124,-2.0715,-.0126;-5.3499,-.8155,-.0193;-4.6941,.4283,-.021;-3.2797,.5191,-.0163;-2.5568,1.7355,-.0176;-1.1378,1.7503,-.0126;-.3884,2.9537,-.0137;1.05,2.9721,-.0086;1.5714,-.5177,.0044;-5.0948,-3.0557,-.011;-6.4396,-.903,-.0229;-5.2989,1.3342,-.026;-3.1166,2.6713,-.0226;-.8662,3.936,-.0186;1.6626,3.8786,-.0093;-1.1045,-.7075,-.0046; Gaussian 16 GINC-CIBELES2-208 ZGHIDA acridine-H2.a7.q3.m2 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:1.3902,1.6799,-.0033;.9974,.4142,-.0006;-.4684,.4649,-.006;-2.4306,-.7097,-.0093;-3.3386,-1.7417,-.0094;-4.6124,-2.0715,-.0126;-5.3499,-.8155,-.0193;-4.6941,.4283,-.021;-3.2797,.5191,-.0163;-2.5568,1.7355,-.0176;-1.1378,1.7503,-.0126;-.3884,2.9537,-.0137;1.05,2.9721,-.0086;1.5714,-.5177,.0044;-5.0948,-3.0557,-.011;-6.4396,-.903,-.0229;-5.2989,1.3342,-.026;-3.1166,2.6713,-.0226;-.8662,3.936,-.0186;1.6626,3.8786,-.0093;-1.1045,-.7075,-.0046; acridine-H2.a7.q3.m2 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3253 1.3363 1.4667 1.0945 1.4493 1.3338 1.3746 1.4937 1.326 1.3158 1.4566 1.096 1.4061 1.0932 1.4174 1.0892 1.415 1.4191 1.0905 1.4176 1.4385 1.0924 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 148.0074 105.2606 131.1227 123.6166 119.4881 116.5033 124.0086 104.0094 131.4446 124.546 145.8658 105.9028 130.6276 123.4696 121.7776 115.8309 122.3914 121.4727 118.472 120.0553 120.9717 114.6357 124.3926 121.3182 118.3879 120.2938 116.909 120.5817 122.5093 122.6458 122.149 115.2053 104.0164 131.2007 124.7829 118.5825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0011 179.9998 -0.0018 179.9994 0.0027 179.9984 -179.9982 -0.0024 179.9988 -0.0016 0.0034 -179.997 -179.9998 -0.0043 -0.0332 179.9726 0.0089 -179.9937 -179.9963 0.0011 179.9952 0.0019 0.0362 -179.9665 -0.015 179.9876 179.9874 -0.01 0.0052 -179.993 -179.9976 0.0042 -0.0019 -179.9991 179.9962 -0.001 -0.002 179.9991 179.9954 -0.0035 0.0 -179.9996 179.9988 -0.0008 -0.0018 -179.9989 179.9978 0.0006 0.003 -179.9981 -179.9996 -0.0007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00533 0.00551 0.01024 0.01170 0.01266 0.01417 0.01490 0.01627 0.01866 0.02061 0.02129 0.02234 0.02350 0.02629 0.02887 0.02925 0.03050 0.03499 0.05654 0.06511 0.08727 0.10215 0.11263 0.11495 0.11964 0.12469 0.13042 0.14741 0.16012 0.16644 0.17269 0.18394 0.18977 0.19393 0.22051 0.23140 0.25704 0.28283 0.31761 0.32769 0.34142 0.34408 0.34558 0.34902 0.34994 0.35239 0.35478 0.35808 0.37605 0.39560 0.41153 0.41233 0.47866 0.50077 0.54509 0.55077 0.55511 Angle between quadratic step and forces= 33.42 degrees. 1 2 0.00048800 0.00000040 0.00000029 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.50448 2.52517 2.77161 2.06826 2.73881 2.52056 2.59753 2.82265 2.50584 2.48652 2.75255 2.07119 2.65717 2.06583 2.67847 2.05834 2.67399 2.68176 2.06066 2.67889 2.71843 2.06428 2.06753 2.58322 1.83714 2.28852 2.15752 2.08546 2.03337 2.16436 1.81531 2.29414 2.17374 2.54584 1.84835 2.27988 2.15495 2.12542 2.02163 2.13613 2.12010 2.06773 2.09536 2.11135 2.00077 2.17106 2.11740 2.06626 2.09952 2.04045 2.10455 2.13819 2.14057 2.13190 2.01071 1.81543 2.28988 2.17787 2.06966 -0.00002 3.14159 -0.00003 3.14158 0.00005 3.14156 -3.14156 -0.00004 3.14157 -0.00003 0.00006 -3.14154 -3.14159 -0.00008 -0.00058 3.14111 0.00016 -3.14148 -3.14153 0.00002 3.14151 0.00003 0.00063 -3.14101 -0.00026 3.14138 3.14137 -0.00017 0.00009 -3.14147 -3.14155 0.00007 -0.00003 -3.14158 3.14153 -0.00002 -0.00003 3.14158 3.14151 -0.00006 -0.00000 -3.14159 3.14157 -0.00001 -0.00003 -3.14157 3.14155 0.00001 0.00005 -3.14156 -3.14159 -0.00001 0.00006 -0.00002 -0.00005 -0.00000 0.00011 0.00004 0.00009 -0.00023 -0.00008 -0.00010 0.00014 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00000 0.00010 -0.00001 -0.00007 0.00008 -0.00006 0.00011 -0.00005 0.00006 -0.00011 0.00005 -0.00003 -0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 0.00005 -0.00008 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00010 0.00003 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 0.00038 -0.00028 -0.00080 0.00004 0.00056 0.00031 0.00089 -0.00174 -0.00017 -0.00060 0.00119 -0.00005 -0.00022 0.00006 0.00005 -0.00001 0.00029 -0.00019 -0.00000 -0.00007 0.00032 0.00010 -0.00005 0.00071 0.00036 -0.00155 0.00119 -0.00058 0.00082 -0.00023 0.00086 -0.00133 0.00047 -0.00018 -0.00091 0.00134 -0.00043 0.00065 -0.00080 0.00015 -0.00022 -0.00002 0.00024 -0.00019 0.00043 -0.00024 -0.00046 0.00030 0.00017 0.00009 -0.00005 -0.00005 0.00072 -0.00036 -0.00037 -0.00116 0.00069 0.00048 -0.00029 0.00002 0.00000 0.00003 0.00001 -0.00005 0.00003 -0.00003 0.00004 0.00002 0.00003 -0.00006 -0.00005 -0.00000 0.00008 0.00058 0.00048 -0.00016 -0.00011 -0.00006 -0.00002 0.00008 -0.00003 -0.00063 -0.00058 0.00026 0.00021 0.00022 0.00017 -0.00009 -0.00012 -0.00004 -0.00007 0.00003 -0.00002 0.00007 0.00002 0.00003 0.00002 0.00008 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00038 -0.00028 -0.00080 0.00004 0.00056 0.00031 0.00089 -0.00174 -0.00017 -0.00060 0.00119 -0.00005 -0.00022 0.00006 0.00005 -0.00001 0.00029 -0.00019 -0.00000 -0.00007 0.00032 0.00010 -0.00005 0.00071 0.00036 -0.00155 0.00119 -0.00058 0.00082 -0.00023 0.00086 -0.00133 0.00047 -0.00018 -0.00091 0.00134 -0.00043 0.00065 -0.00080 0.00015 -0.00022 -0.00002 0.00024 -0.00019 0.00043 -0.00024 -0.00046 0.00030 0.00017 0.00009 -0.00005 -0.00005 0.00072 -0.00036 -0.00037 -0.00116 0.00069 0.00048 -0.00029 0.00002 0.00000 0.00003 0.00001 -0.00005 0.00003 -0.00003 0.00004 0.00002 0.00003 -0.00006 -0.00005 -0.00000 0.00008 0.00058 0.00048 -0.00016 -0.00011 -0.00006 -0.00002 0.00008 -0.00003 -0.00063 -0.00058 0.00026 0.00021 0.00022 0.00017 -0.00009 -0.00012 -0.00004 -0.00007 0.00003 -0.00002 0.00007 0.00002 0.00003 0.00002 0.00008 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 2.50485 2.52489 2.77082 2.06830 2.73936 2.52087 2.59841 2.82091 2.50567 2.48591 2.75374 2.07114 2.65695 2.06589 2.67852 2.05834 2.67427 2.68158 2.06066 2.67881 2.71874 2.06438 2.06748 2.58392 1.83751 2.28698 2.15870 2.08488 2.03418 2.16412 1.81617 2.29281 2.17421 2.54565 1.84745 2.28122 2.15452 2.12607 2.02083 2.13629 2.11987 2.06771 2.09560 2.11116 2.00120 2.17082 2.11694 2.06655 2.09969 2.04054 2.10450 2.13814 2.14130 2.13155 2.01034 1.81427 2.29057 2.17835 2.06936 0.00000 -3.14159 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -0.00000 3.14159 -3.14159 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 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000045 0.001741 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.706249e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 7 15 8 16 9 17 10 11 18 12 13 19 20 1.3253 1.3363 1.4667 1.0945 1.4493 1.3338 1.3746 1.4937 1.326 1.3158 1.4566 1.096 1.4061 1.0932 1.4174 1.0892 1.415 1.4191 1.0905 1.4176 1.4385 1.0924 1.0941 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 3 14 14 11 21 21 9 21 21 6 7 15 15 8 16 16 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 148.0074 105.2606 131.1227 123.6166 119.4881 116.5033 124.0086 104.0094 131.4446 124.546 145.8658 105.9028 130.6276 123.4696 121.7776 115.8309 122.3914 121.4727 118.472 120.0553 120.9717 114.6357 124.3926 121.3182 118.3879 120.2938 116.909 120.5817 122.5093 122.6458 122.149 115.2053 104.0164 131.2007 124.7829 118.5825 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 2 2 1 1 14 14 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 15 15 6 6 16 16 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 15 8 16 8 16 9 17 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0011 -180.0002 -0.0018 179.9994 0.0027 179.9984 180.0018 -0.0024 179.9988 -0.0016 0.0034 -179.997 -179.9998 -0.0043 -0.0332 179.9726 0.0089 180.0063 -179.9963 0.0011 -180.0048 0.0019 0.0362 -179.9665 -0.015 179.9876 179.9874 -0.01 0.0052 -179.993 -179.9976 0.0042 -0.0019 -179.9991 -180.0038 -0.001 -0.002 179.9991 179.9954 -0.0035 0.0 180.0004 -180.0012 -0.0008 -0.0018 -179.9989 -180.0022 0.0006 0.003 -179.9981 180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 44 743.5512585928 21 21 21 1.00e+00 60 F 0.000000 1.325313 0.000000 2.220550 1.466674 0.000000 4.506548 3.607504 2.286880 0.000000 5.836878 4.842369 3.620345 1.374551 0.000000 7.078485 6.135837 4.858609 2.571938 1.315808 0.000000 7.187294 6.465367 5.046676 2.921311 2.214343 1.456589 0.000000 6.211781 5.691569 4.225913 2.533588 2.558581 2.501197 1.406111 0.000000 4.812022 4.278364 2.811803 1.493681 2.261532 2.913340 2.463166 1.417385 0.000000 3.947442 3.791901 2.444609 2.448555 3.564010 4.326577 3.782777 2.505400 1.415012 0.000000 2.528981 2.518797 1.449315 2.779103 4.127693 5.165255 4.932146 3.794157 2.470577 1.419128 0.000000 2.187715 2.893052 2.490121 4.194201 5.545285 6.564691 6.230876 4.991694 3.779782 2.487153 1.417607 0.000000 1.336261 2.558519 2.931201 5.066621 6.440485 7.582971 7.436775 6.282224 4.976298 3.812917 2.505816 1.438529 0.000000 2.205058 1.094477 2.264165 4.006631 5.060331 6.376095 6.927825 6.336630 4.960695 4.703163 3.533256 3.986430 3.528564 0.000000 8.030011 7.011004 5.813568 3.549846 2.193338 1.096029 2.254731 3.507005 4.009218 5.421928 6.225427 7.633007 8.607726 7.133010 0.000000 8.244895 7.552777 6.125910 4.013734 3.212439 2.168946 1.093191 2.195249 3.465213 4.694482 5.928748 7.175759 8.432756 8.020365 2.538321 0.000000 6.698097 6.363205 4.908146 3.522133 3.647459 3.474268 2.150317 1.089228 2.177575 2.771332 4.181926 5.170692 6.556816 7.115615 4.394698 2.511237 0.000000 4.614656 4.692579 3.446988 3.449973 4.418546 4.973103 4.140688 2.742155 2.158369 1.090453 2.182712 2.742844 4.177523 5.669945 6.059013 4.880337 2.559311 0.000000 3.190874 3.984556 3.493883 4.902083 6.192644 7.079873 6.533048 5.192011 4.183314 2.774926 2.202482 1.092372 2.145006 5.077195 8.170978 7.380987 5.139872 2.581474 0.000000 2.215545 3.527777 4.024303 6.148766 7.523291 8.647552 8.438644 7.232764 5.975997 4.732469 3.517336 2.249908 1.094088 4.397284 9.682302 9.407982 7.411944 4.929399 2.529464 0.000000 3.453048 2.382478 1.333825 1.326032 2.461834 3.763742 4.246800 3.765031 2.497156 2.842103 2.458063 3.730573 4.263997 2.682717 4.629895 5.338691 4.664937 3.932553 4.649628 5.356271 0.000000 C13H7N(3+,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.4165,-.6758,0;2.4335,-1.5647,0;1.1982,-.7741,0;-1.0887,-.7848,0;-2.3958,-1.21,-.0002;-3.6599,-.8447,.0001;-3.6545,.6119,0;-2.4564,1.3479,0;-1.1931,.7052,0;.0488,1.3835,-.0001;1.2773,.6731,0;2.5353,1.3266,0;3.7823,.6095,.0001;2.4526,-2.659,0;-4.5765,-1.4457,.0003;-4.6366,1.0919,.0001;-2.5151,2.4355,.0001;.0439,2.4739,-.0001;2.6247,2.4153,0;4.7713,1.0773,.0001;.0534,-1.4586,0; 2.2860356 0.4699069 0.3897846 1 -552.882505591 0.7725 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=916754484. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.70D-14 1.52D-09 XBig12= 3.09D+03 4.48D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.70D-14 1.52D-09 XBig12= 3.82D+02 4.82D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 1.69D+01 6.70D-01. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 2.11D-01 9.99D-02. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 1.27D-03 5.48D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 7.14D-06 2.75D-04. 58 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 2.74D-08 1.57D-05. 28 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 1.27D-10 9.43D-07. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 5.84D-13 6.92D-08. 1 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 2.25D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 468 with 66 vectors. Isotropic polarizability for W= 0.000000 166.43 Bohr**3. 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0.056391 0.200000e+01 0.301030 0.693147 0.926033e+08 7.966627 18.343836 0.134125e+07 6.127508 14.109109 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5564 1.4925 0.0005 1.5928 80.2764 -32.0238 -74.1114 2.4703 -0.0011 -0.0006 88.8960 -23.4042 -65.4918 2.4703 -0.0011 -0.0006 -16.7530 15.0729 0.0005 9.6560 -2.4942 0.0156 -0.2495 -0.6562 0.0014 0.0015 -168.6006 -403.3268 -71.0983 143.5306 -0.0369 -27.0447 -0.0025 -0.0017 -0.0005 -225.4674 -480.7024 -117.9377 -0.0112 -0.0054 0.2956 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -552.8825056 0.772519 0. 0.750401 7.298E-9 9.406E-5 0.1491232 0.1592973 42.7997555,5.8909349,-48.6906903,37.4909669,0.2059047,-0.0413199 C01 [X(C13H7N1)] -0.1108482 0.6167768 -0.0021799 0.73032 0.0249798 0.0015049 0.5388904 0.8674738 0.0000894 -0.0001488 -0.0017849 0.2867069 0.0594363 -0.0478016 -0.0000387 -0.2366013 -0.3535476 0.0006232 0.0005396 0.0012908 0.1083091 -0.3648639 -0.1661946 -0.0012701 -0.8787092 -0.2934533 -0.0017347 0.000901 0.0007367 0.1437128 -1.2477089 -0.6437058 -0.0031795 -0.402064 -0.3534608 0.000464 -0.0040116 -0.0004095 0.2206591 1.0624796 0.3753475 0.0017129 0.438399 0.6587292 0.0001965 0.0014894 -0.0001243 0.2522437 -0.5187875 -0.1882348 -0.0017631 0.3410262 -0.0135679 0.001775 -0.0034844 0.0000458 0.1499618 0.6255172 0.1682737 0.0014215 0.7798707 0.470352 0.0015131 -0.0004043 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-0.0003677 0.0000359 -0.0005404 0.1495472 0.0388942 -0.0509773 -0.0003156 -0.019065 0.3746179 -0.0007182 -0.0004546 -0.0008518 0.1719778 0.4279381 0.2054238 0.0000619 0.2930191 0.5207771 0.0001176 -0.0002224 -0.0001923 0.2277497 1.2394704 0.6430675 0.0027484 0.7682103 0.2880001 0.0014451 0.0024653 0.001086 -0.1155223 281.0372848|85.3464588|176.5257251|0.5801657|-0.1256702|41.7356852 -0.000089871 0.000064260 0.000000251 -0.000114128 -0.000075963 0.000003056 0.000168026 -0.000128804 -0.000004128 -0.000046828 0.000366103 -0.000010924 -0.000102519 -0.000125713 0.000016472 0.000173797 -0.000136440 -0.000004342 -0.000023311 0.000161621 0.000000592 -0.000036474 0.000033623 -0.000001417 0.000187009 -0.000292121 0.000004086 -0.000019606 0.000044768 0.000000746 -0.000081128 0.000154542 -0.000000411 0.000000507 -0.000157933 0.000004381 0.000108949 0.000108388 -0.000003591 0.000060604 0.000042237 -0.000000226 -0.000017678 0.000012147 -0.000004075 -0.000004148 -0.000009541 0.000001564 0.000000339 0.000003035 -0.000000989 0.000003101 0.000010071 -0.000000444 -0.000016080 0.000012727 -0.000000568 0.000012486 -0.000014246 0.000000349 -0.000163048 -0.000072763 -0.000000382 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:1.3902,1.6799,-.0033;.9974,.4142,-.0006;-.4684,.4649,-.006;-2.4306,-.7097,-.0093;-3.3386,-1.7417,-.0094;-4.6124,-2.0715,-.0126;-5.3499,-.8155,-.0193;-4.6941,.4283,-.021;-3.2797,.5191,-.0163;-2.5568,1.7355,-.0176;-1.1378,1.7503,-.0126;-.3884,2.9537,-.0137;1.05,2.9721,-.0086;1.5714,-.5177,.0044;-5.0948,-3.0557,-.011;-6.4396,-.903,-.0229;-5.2989,1.3342,-.026;-3.1166,2.6713,-.0226;-.8662,3.936,-.0186;1.6626,3.8786,-.0093;-1.1045,-.7075,-.0046; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.3902,1.6799,-.0033;.9974,.4142,-.0006;-.4684,.4649,-.006;-2.4306,-.7097,-.0093;-3.3386,-1.7417,-.0094;-4.6124,-2.0715,-.0126;-5.3499,-.8155,-.0193;-4.6941,.4283,-.021;-3.2797,.5191,-.0163;-2.5568,1.7355,-.0176;-1.1378,1.7503,-.0126;-.3884,2.9537,-.0137;1.05,2.9721,-.0086;1.5714,-.5177,.0044;-5.0948,-3.0557,-.011;-6.4396,-.903,-.0229;-5.2989,1.3342,-.026;-3.1166,2.6713,-.0226;-.8662,3.936,-.0186;1.6626,3.8786,-.0093;-1.1045,-.7075,-.0046; chk=acridine-H2.a7.q3.m2.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.a7.q3.m2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.a7.q3.m2.chk" Charge = 3 Multiplicity = 2 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 44 743.5512585928 21 21 21 1.00e+00 60 F 0.000000 1.325313 0.000000 2.220550 1.466674 0.000000 4.506548 3.607504 2.286880 0.000000 5.836878 4.842369 3.620345 1.374551 0.000000 7.078485 6.135837 4.858609 2.571938 1.315808 0.000000 7.187294 6.465367 5.046676 2.921311 2.214343 1.456589 0.000000 6.211781 5.691569 4.225913 2.533588 2.558581 2.501197 1.406111 0.000000 4.812022 4.278364 2.811803 1.493681 2.261532 2.913340 2.463166 1.417385 0.000000 3.947442 3.791901 2.444609 2.448555 3.564010 4.326577 3.782777 2.505400 1.415012 0.000000 2.528981 2.518797 1.449315 2.779103 4.127693 5.165255 4.932146 3.794157 2.470577 1.419128 0.000000 2.187715 2.893052 2.490121 4.194201 5.545285 6.564691 6.230876 4.991694 3.779782 2.487153 1.417607 0.000000 1.336261 2.558519 2.931201 5.066621 6.440485 7.582971 7.436775 6.282224 4.976298 3.812917 2.505816 1.438529 0.000000 2.205058 1.094477 2.264165 4.006631 5.060331 6.376095 6.927825 6.336630 4.960695 4.703163 3.533256 3.986430 3.528564 0.000000 8.030011 7.011004 5.813568 3.549846 2.193338 1.096029 2.254731 3.507005 4.009218 5.421928 6.225427 7.633007 8.607726 7.133010 0.000000 8.244895 7.552777 6.125910 4.013734 3.212439 2.168946 1.093191 2.195249 3.465213 4.694482 5.928748 7.175759 8.432756 8.020365 2.538321 0.000000 6.698097 6.363205 4.908146 3.522133 3.647459 3.474268 2.150317 1.089228 2.177575 2.771332 4.181926 5.170692 6.556816 7.115615 4.394698 2.511237 0.000000 4.614656 4.692579 3.446988 3.449973 4.418546 4.973103 4.140688 2.742155 2.158369 1.090453 2.182712 2.742844 4.177523 5.669945 6.059013 4.880337 2.559311 0.000000 3.190874 3.984556 3.493883 4.902083 6.192644 7.079873 6.533048 5.192011 4.183314 2.774926 2.202482 1.092372 2.145006 5.077195 8.170978 7.380987 5.139872 2.581474 0.000000 2.215545 3.527777 4.024303 6.148766 7.523291 8.647552 8.438644 7.232764 5.975997 4.732469 3.517336 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1.788 2.013 -3.553 1.671 1.882 6 C 13 -0.2489 0.9685 1.0E-4 0.9685 0.2489 -0.0 0.0 -0.0 1.0 -0.1407 -0.1289 0.2696 -18.884 -17.296 36.18 -6.738 -6.172 12.91 -6.299 -5.769 12.068 7 C 13 -0.4397 0.8981 0.0 0.8981 0.4397 0.0 0.0 -0.0 1.0 -0.0963 -0.0842 0.1805 -12.917 -11.301 24.218 -4.609 -4.033 8.642 -4.309 -3.77 8.078 8 C 13 0.0 -4.0E-4 1.0 -0.0806 0.9967 4.0E-4 0.9967 0.0806 0.0 -0.0199 -4.0E-4 0.0202 -2.664 -0.048 2.712 -0.95 -0.017 0.968 -0.889 -0.016 0.905 9 C 13 0.4243 0.9055 1.0E-4 0.9055 -0.4243 0.0 -1.0E-4 -0.0 1.0 -0.1092 -0.1074 0.2166 -14.651 -14.413 29.064 -5.228 -5.143 10.371 -4.887 -4.808 9.695 10 C 13 -2.0E-4 -0.0014 1.0 0.1518 0.9884 0.0014 0.9884 -0.1518 -1.0E-4 -0.0071 -0.0022 0.0092 -0.947 -0.289 1.236 -0.338 -0.103 0.441 -0.316 -0.096 0.412 11 C 13 0.4384 0.8988 -1.0E-4 0.8988 -0.4384 0.0 -0.0 1.0E-4 1.0 -0.0618 -0.0496 0.1114 -8.291 -6.659 14.95 -2.958 -2.376 5.335 -2.765 -2.221 4.987 12 C 13 0.4121 0.9111 0.0 0.9111 -0.4121 1.0E-4 -1.0E-4 0.0 1.0 -0.0937 -0.083 0.1767 -12.575 -11.133 23.708 -4.487 -3.972 8.46 -4.195 -3.713 7.908 13 C 13 0.9998 0.019 0.0 -0.0 0.0 1.0 -0.019 0.9998 -0.0 -0.0107 -0.0032 0.0139 -5.73 -1.705 7.434 -2.044 -0.608 2.653 -1.911 -0.569 2.48 14 H 1 -5.0E-4 -4.0E-4 1.0 0.8068 0.5908 6.0E-4 -0.5908 0.8068 0.0 -0.003 -0.0 0.0031 -1.615 -0.02 1.636 -0.576 -0.007 0.584 -0.539 -0.007 0.546 15 H 1 0.3143 0.9493 0.0 1.0E-4 -1.0E-4 1.0 0.9493 -0.3143 -1.0E-4 -0.0167 -0.003 0.0197 -8.913 -1.58 10.493 -3.18 -0.564 3.744 -2.973 -0.527 3.5 16 H 1 0.9904 -0.1385 -0.0 0.0 0.0 1.0 0.1385 0.9904 -0.0 -0.0101 -0.0041 0.0143 -5.406 -2.204 7.609 -1.929 -0.786 2.715 -1.803 -0.735 2.538 17 H 1 1.0 -0.0078 1.0E-4 -1.0E-4 -1.0E-4 1.0 0.0078 1.0 1.0E-4 -0.0105 -0.0033 0.0138 -5.613 -1.761 7.375 -2.003 -0.629 2.631 -1.872 -0.588 2.46 18 H 1 0.9946 0.1035 0.0 -0.0 1.0E-4 1.0 -0.1035 0.9946 -1.0E-4 -0.0056 -0.0033 0.0089 -2.979 -1.775 4.754 -1.063 -0.633 1.696 -0.994 -0.592 1.586 19 H 1 -0.3167 0.9485 -0.0 -0.0 0.0 1.0 0.9485 0.3167 0.0 -0.011 -0.0023 0.0133 -5.893 -1.212 7.105 -2.103 -0.433 2.535 -1.966 -0.404 2.37 20 H 1 0.5432 1.4124 0.0005 1.5133 80.8406 -32.0174 -74.1114 2.4800 -0.0012 -0.0006 89.2700 -23.5880 -65.6820 2.4800 -0.0012 -0.0006 -16.3811 14.5451 0.0005 9.4346 -3.0081 0.0158 -0.2307 -0.6906 0.0013 0.0015 -158.8797 -406.5477 -73.3377 142.4392 -0.0375 -26.6249 -0.0024 -0.0018 -0.0005 -225.0817 -479.8323 -118.0249 -0.0112 -0.0053 0.3623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-CIBELES2-208 ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.a7.q3.m2 3 2 Version=EM64L-G16RevB.01 State=2-A HF=-553.0295105 S2=0.772799 S2-1=0. S2A=0.750412 RMSD=6.003e-09 Dipole=-0.0993014,0.5870189,-0.0020458 Quadrupole=42.9637601,5.868308,-48.8320681,37.6762841,0.2063811,-0.0410333 PG=C01 [X(C13H7N1)] 0 1.3902297031 1.6799067048 -0.0032606655 0 0.9973834785 0.4141577827 -0.0006454714 0 -0.4684033389 0.4648682446 -0.0060369813 0 -2.4305677844 -0.7097465805 -0.0093486318 0 -3.3386232379 -1.7416508213 -0.0094306255 0 -4.6124072981 -2.0715214632 -0.0126159623 0 -5.3499475107 -0.8154796519 -0.019320801 0 -4.6941319834 0.4283259224 -0.0209755288 0 -3.2796648636 0.5191023946 -0.0162905275 0 -2.5567945358 1.7355382938 -0.0176038527 0 -1.1377529526 1.7503417997 -0.0125639639 0 -0.3883813912 2.9536915286 -0.0137326317 0 1.050019911 2.9721225828 -0.0085890775 0 1.5714330766 -0.5176805849 0.0043736131 0 -5.0947514878 -3.0557069551 -0.0109746236 0 -6.439624892 -0.9029769943 -0.0229125145 0 -5.2989025637 1.3342209238 -0.0259562268 0 -3.1166345776 2.6712958646 -0.0225964105 0 -0.8661923406 3.9360104456 -0.0185823944 0 1.6626041901 3.8786366994 -0.0092661593 0 -1.1045462512 -0.7074835661 -0.004619563