Gaussian 16 GINC-BECERRIL ZGHIDA acridine-H2.a2.q1.m4 EM64L-G16RevB.01 31-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;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.a2.q1.m4.gjf-177988/Gau-16399.inp" -scrdir="/temporal/zghida/acridine-H2.a2.q1.m4.gjf-177988/" chk=acridine-H2.a2.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.a2.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 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 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 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 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 7 16 16 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 120.4466 120.9594 118.5939 120.4476 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 21 5 5 21 21 5 9 4 4 5 16 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 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 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 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 738.9512833055 21 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01685 0.01697 0.01748 0.01783 0.01814 0.01917 0.01962 0.01975 0.01991 0.02001 0.02100 0.02116 0.02146 0.02165 0.02225 0.02274 0.02344 0.12705 0.15998 0.16000 0.16000 0.16001 0.16040 0.16096 0.21281 0.22043 0.22431 0.23134 0.23903 0.24355 0.24738 0.24999 0.25742 0.31939 0.33551 0.33600 0.33629 0.33657 0.33676 0.33714 0.34269 0.36279 0.38546 0.38979 0.40025 0.40498 0.41219 0.41989 0.42561 0.44857 0.45518 0.48593 0.49935 0.50768 0.51282 0.51720 -4.11370246e-07 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 2.63429 2.65664 2.05043 2.67445 2.04964 2.72817 2.55344 2.67219 2.75421 2.52798 2.60091 2.62743 2.05651 2.61079 2.67913 2.05325 2.66544 2.64677 2.05502 2.68022 2.62933 2.05238 2.04988 2.10746 2.08798 2.08775 2.09828 2.12443 2.06048 2.07858 2.05701 2.14759 2.02420 2.10875 2.15023 2.18345 2.01520 2.13453 2.13346 2.19493 2.04931 2.13042 2.10346 2.09929 2.04643 2.13747 2.09384 2.09025 2.09909 2.05865 2.08014 2.14439 2.09989 2.08386 2.09943 2.10203 2.09066 2.09050 2.06962 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14155 -3.14159 0.00004 3.14158 0.00001 -0.00005 3.14156 -3.14155 0.00008 0.00011 -3.14153 -0.00006 3.14156 3.14159 0.00002 3.14158 -0.00006 -0.00012 -3.14153 0.00007 3.14148 -0.00002 3.14159 0.00001 3.14159 3.14159 -0.00003 0.00001 3.14158 -3.14156 0.00000 -0.00000 3.14158 -3.14156 0.00002 -0.00001 -3.14159 -3.14159 0.00002 0.00001 -3.14159 3.14159 -0.00001 0.00001 0.00004 0.00000 -0.00007 0.00000 -0.00004 0.00001 -0.00000 0.00008 -0.00009 -0.00007 -0.00000 0.00004 0.00010 -0.00005 0.00002 -0.00011 -0.00005 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00003 0.00010 -0.00007 -0.00003 -0.00011 0.00006 -0.00005 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00008 0.00001 -0.00013 -0.00002 -0.00002 0.00018 -0.00002 0.00019 0.00004 -0.00000 -0.00007 0.00005 0.00008 -0.00010 0.00003 -0.00006 -0.00004 0.00000 0.00007 0.00004 -0.00002 -0.00001 0.00000 -0.00006 0.00005 0.00007 -0.00015 0.00007 -0.00001 0.00017 -0.00016 -0.00002 0.00017 -0.00015 -0.00008 0.00025 -0.00023 -0.00002 -0.00029 0.00022 -0.00030 0.00008 -0.00007 -0.00005 0.00013 0.00016 -0.00009 -0.00007 0.00001 -0.00005 0.00004 0.00007 0.00007 -0.00014 -0.00008 0.00009 -0.00001 0.00019 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00015 0.00001 -0.00011 0.00004 -0.00006 -0.00011 0.00000 0.00016 -0.00027 -0.00013 0.00005 0.00010 0.00016 -0.00011 0.00005 -0.00020 -0.00010 0.00004 -0.00000 -0.00008 0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00012 -0.00017 0.00029 0.00013 -0.00019 0.00007 0.00007 -0.00012 0.00005 -0.00012 0.00025 -0.00021 -0.00003 -0.00026 0.00015 -0.00006 -0.00009 -0.00008 0.00009 -0.00001 -0.00020 0.00013 0.00007 0.00012 0.00001 -0.00013 -0.00006 -0.00012 0.00018 0.00001 -0.00008 0.00008 -0.00013 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00003 -0.00005 -0.00002 -0.00003 0.00006 0.00005 -0.00007 -0.00015 -0.00020 -0.00007 0.00008 0.00007 -0.00006 -0.00006 0.00001 0.00015 0.00024 -0.00023 -0.00018 0.00029 0.00008 0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00007 0.00002 -0.00024 0.00003 -0.00008 0.00007 -0.00001 0.00035 -0.00024 -0.00014 -0.00003 0.00015 0.00025 -0.00020 0.00008 -0.00026 -0.00014 0.00004 0.00007 -0.00004 0.00003 -0.00002 0.00004 -0.00008 0.00005 -0.00005 -0.00032 0.00037 0.00011 -0.00002 -0.00009 0.00005 0.00005 -0.00010 -0.00020 0.00050 -0.00045 -0.00005 -0.00055 0.00037 -0.00036 -0.00001 -0.00016 0.00004 0.00012 -0.00004 0.00004 0.00000 0.00013 -0.00004 -0.00009 0.00001 -0.00006 0.00004 -0.00007 0.00000 0.00007 0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00005 -0.00001 -0.00002 0.00005 0.00004 -0.00005 -0.00011 -0.00017 -0.00006 0.00006 0.00006 -0.00005 -0.00005 -0.00000 0.00011 0.00021 -0.00020 -0.00016 0.00025 0.00007 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 2.63435 2.65671 2.05045 2.67421 2.04967 2.72809 2.55351 2.67218 2.75456 2.52775 2.60078 2.62741 2.05667 2.61104 2.67892 2.05333 2.66518 2.64663 2.05505 2.68028 2.62929 2.05241 2.04986 2.10750 2.08789 2.08780 2.09822 2.12411 2.06085 2.07869 2.05699 2.14751 2.02424 2.10881 2.15013 2.18325 2.01570 2.13408 2.13341 2.19437 2.04967 2.13006 2.10345 2.09913 2.04647 2.13759 2.09380 2.09029 2.09909 2.05878 2.08010 2.14431 2.09991 2.08381 2.09947 2.10195 2.09066 2.09057 2.06968 0.00001 3.14159 -3.14159 -0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14157 -3.14158 -0.00001 3.14157 -0.00002 0.00000 -3.14159 3.14158 -0.00003 -0.00005 -3.14159 0.00001 -3.14157 3.14154 -0.00003 3.14158 0.00005 0.00009 3.14145 -0.00009 -3.14145 0.00005 -3.14156 -0.00001 3.14157 -3.14159 -0.00001 -0.00000 -3.14158 -3.14158 0.00003 0.00001 -3.14158 3.14159 -0.00000 0.00002 -3.14158 -3.14157 0.00002 -0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000031 0.000538 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.052624e-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 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 9 17 10 11 18 12 13 19 20 1.394 1.4058 1.085 1.4153 1.0846 1.4437 1.3512 1.4141 1.4575 1.3378 1.3763 1.3904 1.0883 1.3816 1.4177 1.0865 1.4105 1.4006 1.0875 1.4183 1.3914 1.0861 1.0847 -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 = 0.0001|-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 = 0.0|-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 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 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 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 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.7484 119.6323 119.6193 120.2223 121.7207 118.0569 119.0937 117.8582 123.0481 115.9781 120.8227 123.1992 125.1025 115.4624 122.2995 122.2381 125.76 117.4168 122.0639 120.5193 120.2802 117.2518 122.468 119.9684 119.7624 120.2692 117.9521 119.1832 122.8647 120.3151 119.3967 120.2883 120.4373 119.7859 119.7768 118.5804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 16 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 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0004 179.9996 -180.0004 -0.0005 0.0001 180.0001 180.0001 0.0001 0.0002 180.0024 -179.9998 0.0024 179.9995 0.0003 -0.0028 -180.002 180.0022 0.0045 0.0065 -179.9964 -0.0032 -180.002 179.9998 0.001 179.9995 -0.0036 -0.0069 180.0035 0.0042 -180.0062 -0.0014 -180.0001 0.0008 179.9996 -180.0004 -0.0016 0.0008 -180.001 -179.998 0.0002 0.0 -180.0008 180.0018 0.001 -0.0006 -179.9999 -179.9998 0.0009 0.0004 180.0004 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3806 0.9248 -0.0 0.9248 0.3806 0.0 -0.0 -0.0 1.0 -0.0265 -0.019 0.0454 -3.553 -2.546 6.099 -1.268 -0.909 2.176 -1.185 -0.849 2.034 1 C 13 -0.1985 0.9801 0.0 0.9801 0.1985 -0.0 0.0 -0.0 1.0 -0.0971 -0.0876 0.1847 -13.033 -11.757 24.79 -4.65 -4.195 8.846 -4.347 -3.922 8.269 2 C 13 0.0 0.0 1.0 -0.22 0.9755 0.0 0.9755 0.22 -0.0 -0.0845 0.0296 0.0548 -11.333 3.973 7.36 -4.044 1.418 2.626 -3.78 1.325 2.455 3 C 13 0.0 0.0 1.0 -0.4822 0.876 -0.0 0.876 0.4822 -0.0 -0.1649 0.0168 0.1481 -22.122 2.253 19.869 -7.894 0.804 7.09 -7.379 0.752 6.627 4 C 13 0.9994 0.0333 0.0 -0.0 0.0 1.0 -0.0333 0.9994 -0.0 -0.6071 -0.2407 0.8478 -81.467 -32.296 113.763 -29.07 -11.524 40.594 -27.175 -10.773 37.947 5 C 13 -0.0 0.0 1.0 0.8458 0.5335 -0.0 -0.5335 0.8458 -1.0E-4 -0.1703 -0.0042 0.1745 -22.859 -0.558 23.417 -8.157 -0.199 8.356 -7.625 -0.186 7.811 6 C 13 0.4769 0.8789 0.0 -0.0 -0.0 1.0 0.8789 -0.4769 0.0 -0.5555 -0.3456 0.9011 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4.862 -1.088 -0.647 1.735 -1.017 -0.605 1.622 14 H 1 0.9968 -0.0795 -0.0 0.0 -0.0 1.0 0.0795 0.9968 0.0 -0.0062 -0.0052 0.0114 -3.306 -2.757 6.063 -1.18 -0.984 2.163 -1.103 -0.92 2.022 15 H 1 -0.0 0.0 1.0 -0.3976 0.9175 -0.0 0.9175 0.3976 -0.0 -0.029 0.0039 0.025 -15.447 2.095 13.352 -5.512 0.747 4.764 -5.153 0.699 4.454 16 H 1 -1.0E-4 0.0 1.0 0.9236 -0.3833 1.0E-4 0.3833 0.9236 0.0 -0.0189 -0.0158 0.0347 -10.072 -8.449 18.522 -3.594 -3.015 6.609 -3.36 -2.818 6.178 17 H 1 0.9811 -0.1935 -1.0E-4 1.0E-4 -0.0 1.0 0.1935 0.9811 -0.0 -0.0093 -0.0083 0.0176 -4.961 -4.443 9.404 -1.77 -1.585 3.355 -1.655 -1.482 3.137 18 H 1 0.9986 -0.0535 0.0 -0.0 -0.0 1.0 0.0535 0.9986 0.0 -0.0089 -0.0042 0.0132 -4.767 -2.252 7.019 -1.701 -0.804 2.505 -1.59 -0.751 2.341 19 H 1 -0.148 0.989 0.0 0.0 -0.0 1.0 0.989 0.148 -0.0 -0.0052 -0.0033 0.0085 -2.754 -1.762 4.516 -0.983 -0.629 1.611 -0.919 -0.588 1.506 20 H 1 0.8461 2.5512 -0.0000 2.6879 -23.5054 -60.3214 -78.5045 0.1531 -0.0003 0.0002 30.6051 -6.2110 -24.3941 0.1531 -0.0003 0.0002 23.7939 23.5408 0.0002 9.1250 -17.1990 0.0005 0.6556 -1.0084 -0.0003 0.0008 -1973.6625 -587.2443 -78.1219 77.5577 -0.0072 -24.8904 0.0013 -0.0003 -0.0001 -453.9548 -515.3165 -131.7071 -0.0009 -0.0010 -0.2754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -553.9257592 3.785574 0. 3.750532 5.219E-9 6.927E-5 15.5258814,2.6100898,-18.1359712,12.0671163,0.0942054,-0.0196064 C01 [X(C13H7N1)] -0.2259219 1.033061 -0.0042702 0.000022561 -0.000027476 -0.000000476 -0.000126139 -0.000066364 -0.000000159 0.000075843 0.000097150 0.000004835 0.000086613 -0.000081488 0.000007728 -0.000044000 -0.000092343 -0.000007115 0.000150763 0.000183660 0.000013706 -0.000199727 -0.000101690 -0.000004944 0.000194780 -0.000009666 0.000002475 -0.000008615 0.000225220 -0.000004122 -0.000009270 -0.000064491 -0.000001933 -0.000072433 -0.000106836 -0.000001656 0.000060599 0.000022643 0.000001073 -0.000046801 0.000064314 -0.000000569 0.000002101 -0.000001843 -0.000000108 0.000039859 0.000016596 0.000000569 -0.000004557 -0.000048190 -0.000004540 -0.000023389 0.000010030 -0.000000087 0.000000400 0.000006670 0.000001012 -0.000014277 -0.000002692 -0.000000237 0.000005411 -0.000016053 0.000000094 -0.000089722 -0.000007153 -0.000005544 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:1.6474,1.6725,-.0011;.9333,.4753,0;-.4819,.49,-.0057;-2.4634,-.7011,-.0096;-3.1852,-1.917,-.0085;-4.5575,-2.0229,-.0137;-5.2499,-.8172,-.0204;-4.6799,.4413,-.0222;-3.2642,.5167,-.0168;-2.5713,1.7453,-.018;-1.1708,1.7587,-.0125;-.4126,2.9573,-.0134;.978,2.9087,-.0077;2.7322,1.6501,.0033;1.4335,-.4871,.0051;-5.0665,-2.9847,-.0125;-5.2806,1.3466,-.0275;-3.1284,2.6792,-.0233;-.9272,3.9137,-.0186;1.5492,3.8309,-.0085;-1.1257,-.6981,-.0043; Gaussian 16 GINC-BECERRIL ZGHIDA acridine-H2.a2.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:1.6474,1.6725,-.0011;.9333,.4753,0;-.4819,.49,-.0057;-2.4634,-.7011,-.0096;-3.1852,-1.917,-.0085;-4.5575,-2.0229,-.0137;-5.2499,-.8172,-.0204;-4.6799,.4413,-.0222;-3.2642,.5167,-.0168;-2.5713,1.7453,-.018;-1.1708,1.7587,-.0125;-.4126,2.9573,-.0134;.978,2.9087,-.0077;2.7322,1.6501,.0033;1.4335,-.4871,.0051;-5.0665,-2.9847,-.0125;-5.2806,1.3466,-.0275;-3.1284,2.6792,-.0233;-.9272,3.9137,-.0186;1.5492,3.8309,-.0085;-1.1257,-.6981,-.0043; acridine-H2.a2.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 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 9 17 10 11 18 12 13 19 20 1.394 1.4058 1.085 1.4153 1.0846 1.4437 1.3512 1.4141 1.4575 1.3378 1.3763 1.3904 1.0883 1.3816 1.4177 1.0865 1.4105 1.4006 1.0875 1.4183 1.3914 1.0861 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 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 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.7484 119.6323 119.6193 120.2223 121.7207 118.0569 119.0937 117.8582 123.0481 115.9781 120.8227 123.1992 125.1025 115.4624 122.2995 122.2381 125.76 117.4168 122.0639 120.5193 120.2802 117.2518 122.468 119.9684 119.7624 120.2692 117.9521 119.1832 122.8647 120.3151 119.3967 120.2883 120.4373 119.7859 119.7768 118.5804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 16 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 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.0004 179.9996 179.9996 -0.0005 0.0001 -179.9999 -179.9999 0.0001 0.0002 -179.9976 -179.9998 0.0024 179.9995 0.0003 -0.0028 179.998 -179.9978 0.0045 0.0065 -179.9964 -0.0032 179.998 179.9998 0.001 179.9995 -0.0036 -0.0069 -179.9965 0.0042 179.9938 -0.0014 179.9999 0.0008 179.9996 179.9996 -0.0016 0.0008 179.999 -179.998 0.0002 0.0 179.9992 -179.9982 0.001 -0.0006 -179.9999 -179.9998 0.0009 0.0004 -179.9996 179.9997 -0.0003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01328 0.01388 0.01424 0.01544 0.01615 0.01640 0.01948 0.01966 0.02154 0.02450 0.02479 0.02590 0.02629 0.02720 0.02903 0.02973 0.03207 0.04271 0.10338 0.10951 0.11166 0.11404 0.11902 0.12500 0.12564 0.16693 0.17702 0.18316 0.18803 0.19266 0.19606 0.19826 0.20138 0.21783 0.24729 0.27708 0.29042 0.30431 0.34444 0.35233 0.35859 0.35884 0.36056 0.36201 0.36351 0.36622 0.36705 0.36882 0.40603 0.41361 0.41765 0.43226 0.45145 0.47065 0.48047 0.50164 0.53837 Angle between quadratic step and forces= 23.98 degrees. 1 2 0.00014078 0.00000003 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.63429 2.65664 2.05043 2.67445 2.04964 2.72817 2.55344 2.67219 2.75421 2.52798 2.60091 2.62743 2.05651 2.61079 2.67913 2.05325 2.66544 2.64677 2.05502 2.68022 2.62933 2.05238 2.04988 2.10746 2.08798 2.08775 2.09828 2.12443 2.06048 2.07858 2.05701 2.14759 2.02420 2.10875 2.15023 2.18345 2.01520 2.13453 2.13346 2.19493 2.04931 2.13042 2.10346 2.09929 2.04643 2.13747 2.09384 2.09025 2.09909 2.05865 2.08014 2.14439 2.09989 2.08386 2.09943 2.10203 2.09066 2.09050 2.06962 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14155 -3.14159 0.00004 3.14158 0.00001 -0.00005 3.14156 -3.14155 0.00008 0.00011 -3.14153 -0.00006 3.14156 3.14159 0.00002 3.14158 -0.00006 -0.00012 -3.14153 0.00007 3.14148 -0.00002 3.14159 0.00001 3.14159 3.14159 -0.00003 0.00001 3.14158 -3.14156 0.00000 -0.00000 3.14158 -3.14156 0.00002 -0.00001 -3.14159 -3.14159 0.00002 0.00001 -3.14159 3.14159 -0.00001 0.00001 0.00004 0.00000 -0.00007 0.00000 -0.00004 0.00001 -0.00000 0.00008 -0.00009 -0.00007 -0.00000 0.00004 0.00010 -0.00005 0.00002 -0.00011 -0.00005 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00003 0.00010 -0.00007 -0.00003 -0.00011 0.00006 -0.00005 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00011 0.00001 -0.00027 0.00000 -0.00018 0.00016 0.00005 0.00040 -0.00029 -0.00019 -0.00004 0.00016 0.00031 -0.00022 0.00008 -0.00027 -0.00012 0.00001 0.00016 -0.00012 0.00001 -0.00003 0.00007 -0.00005 -0.00002 -0.00008 -0.00037 0.00045 0.00012 -0.00004 -0.00009 0.00001 0.00007 -0.00008 -0.00017 0.00053 -0.00046 -0.00008 -0.00062 0.00042 -0.00038 -0.00004 -0.00017 0.00003 0.00014 -0.00007 0.00008 -0.00002 0.00016 -0.00002 -0.00014 0.00001 -0.00016 0.00015 -0.00011 -0.00008 0.00019 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00004 -0.00008 -0.00011 -0.00006 0.00005 0.00003 0.00000 -0.00002 0.00001 0.00006 0.00012 -0.00006 -0.00007 0.00011 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00011 0.00001 -0.00027 0.00000 -0.00018 0.00016 0.00005 0.00040 -0.00029 -0.00019 -0.00004 0.00016 0.00031 -0.00022 0.00008 -0.00027 -0.00012 0.00001 0.00016 -0.00012 0.00001 -0.00003 0.00007 -0.00005 -0.00002 -0.00008 -0.00037 0.00045 0.00012 -0.00004 -0.00009 0.00001 0.00007 -0.00008 -0.00017 0.00053 -0.00046 -0.00008 -0.00062 0.00042 -0.00038 -0.00004 -0.00017 0.00003 0.00014 -0.00007 0.00008 -0.00002 0.00016 -0.00002 -0.00014 0.00001 -0.00016 0.00015 -0.00011 -0.00008 0.00019 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00004 -0.00008 -0.00011 -0.00006 0.00005 0.00003 0.00000 -0.00002 0.00001 0.00006 0.00012 -0.00006 -0.00007 0.00011 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 2.63438 2.65675 2.05044 2.67418 2.04964 2.72799 2.55360 2.67224 2.75461 2.52769 2.60072 2.62740 2.05668 2.61110 2.67891 2.05332 2.66517 2.64665 2.05503 2.68038 2.62921 2.05239 2.04985 2.10753 2.08793 2.08773 2.09820 2.12405 2.06093 2.07870 2.05698 2.14751 2.02421 2.10882 2.15016 2.18328 2.01573 2.13407 2.13338 2.19431 2.04973 2.13004 2.10342 2.09911 2.04646 2.13761 2.09378 2.09033 2.09908 2.05882 2.08012 2.14425 2.09991 2.08370 2.09958 2.10192 2.09058 2.09069 2.06965 0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000031 0.000532 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.455047e-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 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 9 17 10 11 18 12 13 19 20 1.394 1.4058 1.085 1.4153 1.0846 1.4437 1.3512 1.4141 1.4575 1.3378 1.3763 1.3904 1.0883 1.3816 1.4177 1.0865 1.4105 1.4006 1.0875 1.4183 1.3914 1.0861 1.0847 -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 = 0.0001|-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 = 0.0|-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 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 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 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 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.7484 119.6323 119.6193 120.2223 121.7207 118.0569 119.0937 117.8582 123.0481 115.9781 120.8227 123.1992 125.1025 115.4624 122.2995 122.2381 125.76 117.4168 122.0639 120.5193 120.2802 117.2518 122.468 119.9684 119.7624 120.2692 117.9521 119.1832 122.8647 120.3151 119.3967 120.2883 120.4373 119.7859 119.7768 118.5804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 16 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 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 9 9 9 9 21 21 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 -0.0004 179.9996 179.9996 -0.0005 0.0001 180.0001 180.0001 0.0001 0.0002 180.0024 -179.9998 0.0024 179.9995 0.0003 -0.0028 179.998 -179.9978 0.0045 0.0065 -179.9964 -0.0032 179.998 179.9998 0.001 179.9995 -0.0036 -0.0069 -179.9965 0.0042 179.9938 -0.0014 -180.0001 0.0008 179.9996 -180.0004 -0.0016 0.0008 -180.001 -179.998 0.0002 0.0 179.9992 -179.9982 0.001 -0.0006 -179.9999 -179.9998 0.0009 0.0004 180.0004 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 44 743.6526721918 21 21 21 1.00e+00 60 F 0.000000 1.394009 0.000000 2.435641 1.415259 0.000000 4.746840 3.594614 2.311895 0.000000 6.019869 4.762895 3.619591 1.414062 0.000000 7.221909 6.032333 4.787943 2.476332 1.376343 0.000000 7.332935 6.316868 4.943973 2.788974 2.339420 1.390378 0.000000 6.445972 5.613282 4.198278 2.493580 2.792118 2.467188 1.381572 0.000000 5.045734 4.197656 2.782397 1.457464 2.435010 2.849883 2.392178 1.417733 0.000000 4.219354 3.727616 2.437527 2.448739 3.713415 4.259522 3.706916 2.479200 1.410488 0.000000 2.819496 2.464578 1.443686 2.778720 4.191522 5.076380 4.824387 3.748255 2.434102 1.400612 0.000000 2.427790 2.823415 2.468332 4.194012 5.607749 6.479369 6.135726 4.953835 3.753444 2.475741 1.418310 0.000000 1.405833 2.433832 2.825186 4.987350 6.373382 7.413600 7.257367 6.172494 4.870075 3.735121 2.437155 1.391382 0.000000 1.085040 2.148554 3.417080 5.702831 6.909426 8.162712 8.354776 7.510027 6.102555 5.304389 3.904498 3.405639 2.159045 0.000000 2.170162 1.084624 2.150200 3.902756 4.834984 6.184671 6.691588 6.183485 4.803710 4.584983 3.438859 3.907918 3.426229 2.500845 0.000000 8.171077 6.925997 5.752574 3.462845 2.163178 1.088261 2.175259 3.447746 3.938047 5.347781 6.138129 7.547648 8.442069 9.072033 6.963367 0.000000 6.935717 6.274733 4.874626 3.482837 3.878478 3.446221 2.164041 1.086531 2.180607 2.738502 4.130483 5.127636 6.450626 8.018611 6.960059 4.336625 0.000000 4.880790 4.621123 3.434673 3.445082 4.596594 4.914402 4.089680 2.723087 2.166770 1.087468 2.163283 2.730085 4.112826 5.950318 5.553078 5.986313 2.531353 0.000000 3.413454 3.909482 3.452577 4.863730 6.252667 6.958523 6.408353 5.112725 4.123215 2.721220 2.168723 1.086072 2.154017 4.302952 4.993989 8.044972 5.053912 2.523742 0.000000 2.160589 3.411626 3.909882 6.053071 7.446695 8.459179 8.236092 7.091631 5.844027 4.618299 3.419415 2.147495 1.084749 2.480959 4.319503 9.498438 7.267656 4.817365 2.477858 0.000000 3.648201 2.369802 1.351221 1.337751 2.393254 3.678648 4.126024 3.732412 2.459457 2.839005 2.457167 3.724284 4.175420 4.516292 2.567819 4.556242 4.630873 3.926468 4.616024 5.259865 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:3.5201,-.7773,0;2.295,-1.4424,0;1.0854,-.7077,0;-1.2265,-.7208,0;-2.4677,-1.3982,0;-3.7018,-.7889,0;-3.6821,.6014,0;-2.5497,1.3928,0;-1.2937,.7351,0;-.0709,1.4382,0;1.1404,.735,0;2.4042,1.3789,0;3.5752,.6275,0;4.4415,-1.3501,0;2.234,-2.5254,0;-4.6305,-1.3563,0;-2.6043,2.4779,0;-.0734,2.5256,0;2.4496,2.464,0;4.5371,1.129,0;-.0745,-1.4008,0; 2.2373315 0.4764096 0.3927737 1 -553.925759164 3.7856 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= 2.75D-14 1.52D-09 XBig12= 2.77D+03 4.09D+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= 3.75D+02 4.49D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.66D+01 9.98D-01. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 2.02D-01 1.05D-01. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.43D-03 3.72D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 7.58D-06 2.74D-04. 58 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 2.78D-08 1.56D-05. 30 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 8.79D-11 8.87D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 2.76D-13 4.11D-08. 1 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 1.04D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 470 with 66 vectors. Isotropic polarizability for W= 0.000000 170.68 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)|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) 0 4-A -553.9257592 3.785574 0. 3.750532 4.028E-9 6.928E-5 0.1559608 0.1653403 15.5258814,2.6100779,-18.1359593,12.0670961,0.0942054,-0.0196063 C01 [X(C13H7N1)] -0.2259257 1.0330642 -0.0042702 0.5133529 0.0317926 0.0020201 0.8127894 0.2832551 0.0022324 -0.0005153 -0.0008603 -0.0215852 -0.1696327 -0.0327854 -0.000507 -0.6551599 0.0069133 -0.0026707 0.0015312 -0.0001921 -0.0154133 -0.5038994 -0.3190911 -0.001447 -0.7186945 -0.3396535 -0.0013543 -0.0001109 0.0002534 0.1211833 -0.9359054 -0.5594852 -0.0024634 -0.3103364 -0.1107879 -0.0003961 -0.00328 -0.0013885 0.1438675 0.0467704 -0.2108394 0.0008329 0.2414017 0.1988866 0.0003387 -0.0006755 -0.0014782 0.0111394 0.4239456 0.5393438 -0.0000194 -0.075545 -0.0562684 -0.0001564 0.0019707 0.0022751 -0.0138502 0.2635381 -0.0787697 0.0012252 0.9399195 0.4754619 0.0022378 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0.0353369 0.0003209 -0.0003089 0.0003266 0.1242388 0.0438183 0.0577858 -0.0004612 0.0306615 0.0631008 0.0002839 -0.0003675 0.0003903 0.1128542 0.0895828 -0.0184788 -0.0001001 -0.0285296 0.0467043 0.0001574 -0.0000683 0.0001973 0.1299587 0.9819394 0.6931756 0.0025502 0.6927806 0.1879083 0.001387 0.002535 0.0013769 -0.2285079 282.6702934|83.5420252|185.4897772|0.6767922|-0.1290956|43.887926 0.000022596 -0.000027500 -0.000000476 -0.000126183 -0.000066438 -0.000000159 0.000075822 0.000097268 0.000004834 0.000086541 -0.000081340 0.000007727 -0.000043953 -0.000092440 -0.000007116 0.000150742 0.000183674 0.000013705 -0.000199725 -0.000101567 -0.000004943 0.000194911 -0.000009689 0.000002475 -0.000008665 0.000225326 -0.000004123 -0.000009215 -0.000064615 -0.000001931 -0.000072580 -0.000106879 -0.000001656 0.000060469 0.000022595 0.000001073 -0.000046764 0.000064354 -0.000000569 0.000002140 -0.000001838 -0.000000109 0.000039871 0.000016593 0.000000569 -0.000004568 -0.000048229 -0.000004541 -0.000023363 0.000009977 -0.000000087 0.000000436 0.000006619 0.000001013 -0.000014259 -0.000002687 -0.000000237 0.000005438 -0.000016021 0.000000094 -0.000089691 -0.000007164 -0.000005544 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:1.6474,1.6725,-.0011;.9333,.4753,0;-.4819,.49,-.0057;-2.4634,-.7011,-.0096;-3.1852,-1.917,-.0085;-4.5575,-2.0229,-.0137;-5.2499,-.8172,-.0204;-4.6799,.4413,-.0222;-3.2642,.5167,-.0168;-2.5713,1.7453,-.018;-1.1708,1.7587,-.0125;-.4126,2.9573,-.0134;.978,2.9087,-.0077;2.7322,1.6501,.0033;1.4335,-.4871,.0051;-5.0665,-2.9847,-.0125;-5.2806,1.3466,-.0275;-3.1284,2.6792,-.0233;-.9272,3.9137,-.0186;1.5492,3.8309,-.0085;-1.1257,-.6981,-.0043; 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:1.6474,1.6725,-.0011;.9333,.4753,0;-.4819,.49,-.0057;-2.4634,-.7011,-.0096;-3.1852,-1.917,-.0085;-4.5575,-2.0229,-.0137;-5.2499,-.8172,-.0204;-4.6799,.4413,-.0222;-3.2642,.5167,-.0168;-2.5713,1.7453,-.018;-1.1708,1.7587,-.0125;-.4126,2.9573,-.0134;.978,2.9087,-.0077;2.7322,1.6501,.0033;1.4335,-.4871,.0051;-5.0665,-2.9847,-.0125;-5.2806,1.3466,-.0275;-3.1284,2.6792,-.0233;-.9272,3.9137,-.0186;1.5492,3.8309,-.0085;-1.1257,-.6981,-.0043; chk=acridine-H2.a2.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.a2.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.a2.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 47 44 743.6526721918 21 21 21 1.00e+00 60 F 0.000000 1.394009 0.000000 2.435641 1.415259 0.000000 4.746840 3.594614 2.311895 0.000000 6.019869 4.762895 3.619591 1.414062 0.000000 7.221909 6.032333 4.787943 2.476332 1.376343 0.000000 7.332935 6.316868 4.943973 2.788974 2.339420 1.390378 0.000000 6.445972 5.613282 4.198278 2.493580 2.792118 2.467188 1.381572 0.000000 5.045734 4.197656 2.782397 1.457464 2.435010 2.849883 2.392178 1.417733 0.000000 4.219354 3.727616 2.437527 2.448739 3.713415 4.259522 3.706916 2.479200 1.410488 0.000000 2.819496 2.464578 1.443686 2.778720 4.191522 5.076380 4.824387 3.748255 2.434102 1.400612 0.000000 2.427790 2.823415 2.468332 4.194012 5.607749 6.479369 6.135726 4.953835 3.753444 2.475741 1.418310 0.000000 1.405833 2.433832 2.825186 4.987350 6.373382 7.413600 7.257367 6.172494 4.870075 3.735121 2.437155 1.391382 0.000000 1.085040 2.148554 3.417080 5.702831 6.909426 8.162712 8.354776 7.510027 6.102555 5.304389 3.904498 3.405639 2.159045 0.000000 2.170162 1.084624 2.150200 3.902756 4.834984 6.184671 6.691588 6.183485 4.803710 4.584983 3.438859 3.907918 3.426229 2.500845 0.000000 8.171077 6.925997 5.752574 3.462845 2.163178 1.088261 2.175259 3.447746 3.938047 5.347781 6.138129 7.547648 8.442069 9.072033 6.963367 0.000000 6.935717 6.274733 4.874626 3.482837 3.878478 3.446221 2.164041 1.086531 2.180607 2.738502 4.130483 5.127636 6.450626 8.018611 6.960059 4.336625 0.000000 4.880790 4.621123 3.434673 3.445082 4.596594 4.914402 4.089680 2.723087 2.166770 1.087468 2.163283 2.730085 4.112826 5.950318 5.553078 5.986313 2.531353 0.000000 3.413454 3.909482 3.452577 4.863730 6.252667 6.958523 6.408353 5.112725 4.123215 2.721220 2.168723 1.086072 2.154017 4.302952 4.993989 8.044972 5.053912 2.523742 0.000000 2.160589 3.411626 3.909882 6.053071 7.446695 8.459179 8.236092 7.091631 5.844027 4.618299 3.419415 2.147495 1.084749 2.480959 4.319503 9.498438 7.267656 4.817365 2.477858 0.000000 3.648201 2.369802 1.351221 1.337751 2.393254 3.678648 4.126024 3.732412 2.459457 2.839005 2.457167 3.724284 4.175420 4.516292 2.567819 4.556242 4.630873 3.926468 4.616024 5.259865 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:3.5201,-.7773,0;2.295,-1.4424,0;1.0854,-.7077,0;-1.2265,-.7208,0;-2.4677,-1.3982,0;-3.7018,-.7889,0;-3.6821,.6014,0;-2.5497,1.3928,0;-1.2937,.7351,0;-.0709,1.4382,0;1.1404,.735,0;2.4042,1.3789,0;3.5752,.6275,0;4.4415,-1.3501,0;2.234,-2.5254,0;-4.6305,-1.3563,0;-2.6043,2.4779,0;-.0734,2.5256,0;2.4496,2.464,0;4.5371,1.129,0;-.0745,-1.4008,0; 2.2373315 0.4764096 0.3927737 16 -554.076858134 3.7854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 -0.00270 0.00858 -0.01360 -0.00438 0.44146 0.03103 0.43183 0.02563 0.07046 0.02293 -0.00573 0.00851 -0.00242 -0.00062 -0.00231 0.02430 0.00805 -0.00079 -0.00223 -0.00058 0.02855 -1.01005 3.21400 -5.09500 -1.64123 165.42982 11.62782 161.82138 9.60488 26.40186 8.59183 -2.14547 3.19021 -0.90758 -0.92990 -3.44247 36.21306 11.99832 -1.18116 -3.31685 -0.86596 3.07465 -0.36041 1.14684 -1.81802 -0.58563 59.02947 4.14910 57.74189 3.42726 9.42084 3.06578 -0.76556 1.13835 -0.32385 -0.33181 -1.22836 12.92172 4.28130 -0.42147 -1.18354 -0.30899 1.09711 -0.33692 1.07208 -1.69951 -0.54746 55.18145 3.87862 53.97780 3.20384 8.80671 2.86593 -0.71565 1.06414 -0.30274 -0.31018 -1.14829 12.07938 4.00221 -0.39399 -1.10638 -0.28885 1.02559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.021896 -0.096792 0.056763 0.123637 -0.658415 0.046401 0.627474 0.009310 0.035116 -0.085458 0.032793 -0.095828 -0.020710 0.008375 -0.006501 0.021447 -0.009309 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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-BECERRIL ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.a2.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-554.0768581 S2=3.785393 S2-1=0. S2A=3.750534 RMSD=7.058e-09 Dipole=-0.2213888,1.0528254,-0.0043173 Quadrupole=15.7614406,2.7053563,-18.4667969,12.2539329,0.0958622,-0.020242 PG=C01 [X(C13H7N1)] 0 1.647375867 1.6725182768 -0.0010702596 0 0.9332562256 0.475316538 -0.0000142567 0 -0.481915535 0.4899608567 -0.0056646935 0 -2.4633958175 -0.701080903 -0.0096415535 0 -3.1852031249 -1.9170432638 -0.0085168621 0 -4.5574627101 -2.0228555255 -0.0137182174 0 -5.2499307808 -0.8172038979 -0.0203819045 0 -4.6798790919 0.441278646 -0.0221986022 0 -3.2641623396 0.5166720628 -0.0167859586 0 -2.5713165785 1.7452648822 -0.0180230636 0 -1.1707800504 1.7586798405 -0.0125119305 0 -0.412559644 2.9573056195 -0.0134092441 0 0.9779629093 2.9087258878 -0.0077395417 0 2.7321761501 1.6501194 0.0033046812 0 1.4334601549 -0.4870659498 0.0050876686 0 -5.0665383871 -2.9847038215 -0.0125213266 0 -5.2806291692 1.3466075203 -0.0275250157 0 -3.1284227786 2.6791764744 -0.023291691 0 -0.9272268326 3.9136754712 -0.0185509208 0 1.5492263308 3.8308640792 -0.0084706418 0 -1.1256584474 -0.6980596239 -0.0043096659