Gaussian 16 GINC-CIBELES04 ZGHIDA acridine-H2.d5.q2.m1 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 45 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.d5.q2.m1.gjf-175912/Gau-32732.inp" -scrdir="/temporal/zghida/acridine-H2.d5.q2.m1.gjf-175912/" chk=acridine-H2.d5.q2.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.d5.q2.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 737.4185043963 21 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01685 0.01689 0.01696 0.01741 0.01795 0.01842 0.01935 0.01938 0.01984 0.02020 0.02038 0.02101 0.02130 0.02138 0.02199 0.02202 0.02331 0.02335 0.09656 0.14817 0.16000 0.16001 0.16005 0.16046 0.16107 0.16411 0.20509 0.22180 0.23009 0.23399 0.24620 0.24868 0.25069 0.25591 0.33105 0.33597 0.33634 0.33654 0.33680 0.33687 0.33739 0.34020 0.37452 0.38769 0.39005 0.39868 0.40259 0.40685 0.42228 0.42912 0.44444 0.46803 0.49687 0.51273 0.51415 0.53128 0.58547 -1.06843029e-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 2.46887 2.77798 2.05675 2.59201 2.82055 2.49241 2.70443 2.85627 2.49313 2.57883 2.04980 2.78954 2.05722 2.46764 2.05307 2.56025 2.63306 2.64668 2.05279 2.70076 2.58415 2.05189 2.05515 1.86435 2.27234 2.14649 2.54027 1.80167 2.31059 2.17092 2.09068 2.13593 2.05657 2.11516 2.05829 2.10974 2.15020 2.13716 1.99583 1.83509 2.14945 2.29864 2.54783 1.82741 2.09158 2.36419 2.11448 2.08994 2.07877 1.99572 2.12061 2.16686 2.12569 2.07365 2.08385 2.11378 2.01254 2.15687 2.13709 0.00006 -3.14152 -0.00001 -3.14159 3.14156 -0.00001 -0.00006 3.14154 3.14158 0.00002 -0.00001 -3.14158 -3.14159 0.00000 0.00003 -3.14154 -3.14157 0.00004 -0.00006 3.14158 3.14155 -0.00000 -3.14158 0.00000 -0.00004 3.14155 3.14154 -0.00006 0.00007 -3.14154 -3.14152 0.00006 -0.00015 3.14145 0.00015 -3.14149 -0.00000 -3.14157 -3.14154 0.00008 0.00001 3.14158 3.14158 -0.00004 0.00000 -3.14157 -3.14156 0.00004 -0.00001 3.14157 3.14157 -0.00004 0.00002 -0.00004 0.00000 0.00017 -0.00027 0.00007 0.00012 0.00001 -0.00018 -0.00006 0.00000 0.00014 -0.00001 -0.00003 -0.00001 0.00008 -0.00004 0.00009 -0.00000 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00009 0.00008 -0.00005 -0.00003 -0.00001 0.00011 -0.00010 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 0.00005 -0.00005 -0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00007 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00020 0.00003 -0.00015 -0.00018 -0.00002 0.00013 0.00046 -0.00057 -0.00016 0.00002 0.00030 -0.00005 -0.00015 -0.00000 -0.00020 -0.00020 -0.00004 0.00002 -0.00007 0.00007 0.00004 -0.00006 0.00010 0.00027 -0.00037 -0.00039 0.00046 -0.00038 -0.00008 -0.00032 0.00022 0.00009 0.00002 0.00019 -0.00021 0.00014 0.00007 -0.00021 0.00000 -0.00064 0.00064 -0.00016 0.00031 -0.00020 -0.00011 0.00002 0.00016 -0.00018 0.00010 -0.00028 0.00018 0.00004 0.00005 -0.00009 0.00007 -0.00003 -0.00004 0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00006 -0.00002 0.00061 -0.00069 0.00035 0.00023 -0.00013 -0.00007 -0.00004 -0.00000 0.00020 0.00000 0.00001 -0.00003 0.00048 0.00008 0.00030 -0.00004 0.00009 -0.00001 -0.00002 0.00008 -0.00015 -0.00002 0.00017 -0.00020 0.00016 0.00001 -0.00017 0.00001 0.00045 -0.00046 0.00011 -0.00019 0.00008 -0.00005 0.00007 -0.00001 -0.00005 -0.00004 0.00009 0.00006 -0.00008 0.00025 -0.00018 -0.00013 0.00021 -0.00008 0.00007 0.00004 -0.00011 -0.00004 0.00010 -0.00006 0.00018 0.00016 -0.00034 0.00044 -0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00006 0.00001 -0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00004 0.00007 -0.00026 0.00002 0.00046 -0.00087 0.00033 0.00036 0.00032 -0.00064 -0.00020 0.00002 0.00050 -0.00004 -0.00014 -0.00003 0.00028 -0.00012 0.00025 -0.00002 0.00002 0.00006 0.00002 0.00002 -0.00005 0.00025 -0.00020 -0.00059 0.00062 -0.00037 -0.00025 -0.00030 0.00067 -0.00037 0.00013 0.00000 -0.00013 0.00009 0.00014 -0.00022 -0.00005 -0.00068 0.00073 -0.00010 0.00024 0.00005 -0.00029 -0.00011 0.00037 -0.00026 0.00017 -0.00024 0.00007 0.00000 0.00014 -0.00015 0.00025 0.00013 -0.00039 0.00052 -0.00001 -0.00004 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00005 0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00005 -0.00002 -0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 2.46893 2.77772 2.05677 2.59247 2.81968 2.49274 2.70479 2.85659 2.49249 2.57862 2.04981 2.79003 2.05717 2.46750 2.05304 2.56053 2.63294 2.64694 2.05277 2.70078 2.58421 2.05190 2.05517 1.86430 2.27259 2.14629 2.53968 1.80229 2.31022 2.17067 2.09037 2.13661 2.05621 2.11529 2.05829 2.10961 2.15028 2.13730 1.99560 1.83505 2.14877 2.29937 2.54773 1.82765 2.09164 2.36390 2.11437 2.09031 2.07851 1.99588 2.12037 2.16693 2.12570 2.07379 2.08370 2.11403 2.01267 2.15648 2.13761 0.00004 -3.14156 -0.00002 3.14159 3.14158 0.00000 -0.00004 3.14155 3.14159 0.00001 -0.00000 -3.14158 3.14158 -0.00001 -0.00001 3.14159 -3.14158 0.00002 -0.00001 -3.14158 3.14157 -0.00001 3.14159 0.00002 -0.00002 3.14157 3.14156 -0.00003 0.00006 -3.14155 -3.14153 0.00004 -0.00013 3.14149 0.00010 -3.14152 -0.00000 -3.14158 -3.14157 0.00004 0.00001 3.14159 3.14159 -0.00002 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14158 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000050 0.000997 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.326137e-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 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3065 1.47 1.0884 1.3716 1.4926 1.3189 1.4311 1.5115 1.3193 1.3647 1.0847 1.4762 1.0886 1.3058 1.0864 1.3548 1.3934 1.4006 1.0863 1.4292 1.3675 1.0858 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 106.8194 130.1955 122.9851 145.547 103.228 132.3872 124.3848 119.7869 122.3801 117.833 121.1897 117.9313 120.8789 123.1972 122.4503 114.3525 105.1432 123.1545 131.7023 145.9799 104.703 119.839 135.458 121.1508 119.7447 119.1045 114.3461 121.5018 124.1521 121.7932 118.8111 119.3957 121.1106 115.3099 123.5795 122.4463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0032 -179.9957 -0.0007 180.0004 179.9983 -0.0006 -0.0033 179.9969 179.9995 0.0009 -0.0006 -179.9992 180.0001 0.0003 0.0018 180.0028 -179.9989 0.0021 -0.0032 -180.0009 179.9974 -0.0002 180.0008 0.0001 -0.0021 179.9976 179.9969 -0.0034 0.0038 -179.9969 -179.9959 0.0034 -0.0089 179.992 0.0087 -179.9943 -0.0001 -179.9989 -179.9968 0.0043 0.0004 179.999 179.9993 -0.0021 0.0003 -179.999 -179.9982 0.0025 -0.0004 179.9984 -180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 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2.4200219 0.4547560 0.3828190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 0.045461840 -0.063853836 0.000204647 -0.048987764 0.113207552 -0.000365186 -0.006235122 -0.130698206 0.000231524 0.052704999 -0.036462751 0.000200664 0.011216075 -0.006153877 0.000312026 0.021900274 -0.012141493 -0.000089815 -0.053776746 0.065686005 -0.000253127 0.052974867 -0.117023042 0.000240858 -0.032584113 0.087339908 -0.000161255 0.003945518 -0.003714280 0.000064326 0.006659957 0.039104333 -0.000071795 -0.003893006 -0.001420487 -0.000077074 -0.016641388 0.019803142 -0.000044906 -0.003044912 0.003348732 -0.000022110 -0.005074713 0.007714871 -0.000028744 -0.000615088 0.009867831 -0.000080198 0.003967349 -0.003390867 0.000101431 0.007786527 -0.007839871 0.000056424 0.006753443 -0.006053627 0.000044787 0.001291441 -0.010514251 0.000043294 -0.043809438 0.053194213 -0.000305772 0.130698206 0.036375926 9 -553.491226084 PT2564.500S 2020-01-30T13:03:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.048460 0.230422 0.287041 0.323142 -0.043516 -0.057733 -0.060105 0.177732 0.076722 -0.047775 0.118384 -0.069603 -0.067105 0.267731 0.231729 0.245899 0.256584 0.223375 0.218920 0.241918 -0.505301 2.00000 -14.69024 -10.63093 -10.62237 -10.60849 -10.59609 -10.57822 -10.57047 -10.56654 -10.56284 -10.56045 -10.54272 -10.54262 -10.52756 -10.51808 -1.30906 -1.22601 -1.20968 -1.15456 -1.11527 -1.09663 -1.06835 -1.02977 -0.98312 -0.92561 -0.91959 -0.91281 -0.86546 -0.84648 -0.83000 -0.81449 -0.79712 -0.77818 -0.77152 -0.74878 -0.73126 -0.72347 -0.72345 -0.70647 -0.70054 -0.67663 -0.65117 -0.60589 -0.60302 -0.58724 -0.55351 -0.46721 -0.45602 -0.41702 -0.37212 -0.31914 -0.28859 -0.28032 -0.19310 -0.18829 -0.17463 -0.16274 -0.13521 -0.12964 -0.12097 -0.11724 -0.10851 -0.10369 -0.09266 -0.07997 -0.06010 -0.04361 -0.01023 0.00366 0.00964 0.03899 0.05043 0.07510 0.09239 0.11681 0.15015 0.16784 0.16983 0.17689 0.18509 0.19199 0.20344 0.21161 0.23444 0.23546 0.24081 0.25540 0.27025 0.27615 0.28546 0.29355 0.30104 0.30363 0.31479 0.31628 0.33185 0.33195 0.35655 0.36283 0.36391 0.40099 0.41918 0.45189 0.45213 0.47142 0.48576 0.49892 0.49935 0.51012 0.53005 0.53619 0.55002 0.56406 0.57152 0.59268 0.59573 0.60045 0.62065 0.64018 0.65729 0.67154 0.70563 0.73143 0.74632 0.76538 0.78044 0.80657 0.82395 0.87689 0.87931 0.88824 0.89340 0.91088 0.91678 0.97505 0.98220 0.99180 1.01144 1.02025 1.02632 1.05121 1.06485 1.07099 1.12316 1.13517 1.14226 1.23135 1.23329 1.24377 1.24483 1.27771 1.30588 1.35674 1.38557 1.40951 1.41676 1.44712 1.45201 1.46082 1.46756 1.46956 1.51219 1.51788 1.54504 1.57157 1.58362 1.62949 1.63784 1.64760 1.65864 1.66438 1.68319 1.68883 1.73241 1.73298 1.76312 1.82833 1.83108 1.83566 1.85322 1.87677 1.90587 1.90727 1.94639 1.95758 1.96631 2.03268 2.04393 2.06414 2.07020 2.09698 2.10181 2.11384 2.12110 2.15756 2.16570 2.18209 2.19210 2.20188 2.21469 2.23362 2.24280 2.24661 2.28578 2.30607 2.33123 2.36320 2.37739 2.39895 2.40934 2.42339 2.42573 2.45873 2.47699 2.51797 2.55036 2.65031 2.67257 2.74290 2.78965 2.81011 2.87768 2.90280 2.94386 2.95374 2.98288 3.02602 3.11582 3.15013 3.24467 3.38497 3.40343 3.72280 3.75116 3.80617 3.82235 3.83591 3.86672 3.92758 4.04042 4.07570 4.10144 4.20319 4.24833 4.38628 4.52985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.037832 0.238771 0.380233 0.247046 0.018345 -0.139205 -0.020467 0.140081 0.140166 -0.024269 0.013888 -0.006010 -0.130926 0.282256 0.224476 0.247010 0.273236 0.226881 0.211003 0.243349 -0.528031 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3389 1.7614 -0.0000 1.7937 36.9736 -47.2115 -77.4562 -7.1653 -0.0005 0.0002 66.2050 -17.9801 -48.2249 -7.1653 -0.0005 0.0002 -0.2115 13.3841 0.0000 3.1117 -8.6741 -0.0029 -0.0866 -1.1556 0.0006 0.0006 -860.0906 -471.8477 -76.0311 -140.7377 -0.0139 2.5034 0.0010 -0.0006 0.0003 -332.2464 -528.6524 -118.7557 0.0043 -0.0019 -1.4508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -553.4912261 8.564E-9 1.077E-4 35.5938957,0.2594264,-35.8533221,26.3745116,0.1819454,-0.0080935 C01 [X(C13H7N1)] -0.2646931 0.6541581 -0.0028352 0.000000233 0.000070431 -0.000000927 0.000181343 -0.000065601 -0.000000492 -0.000191045 0.000347818 -0.000000952 0.000258553 -0.000083367 0.000002960 -0.000172016 -0.000066099 0.000000020 0.000136427 -0.000139919 0.000000549 -0.000077042 0.000206393 -0.000001777 -0.000088710 -0.000041299 0.000003213 0.000208685 0.000025574 -0.000003038 -0.000215583 0.000026402 0.000000836 0.000173178 -0.000326604 0.000000951 -0.000013016 0.000061567 0.000001508 0.000030292 -0.000123687 -0.000000162 0.000002051 0.000001788 0.000000819 0.000005535 -0.000001930 -0.000001335 -0.000003061 0.000012257 0.000000802 0.000008338 -0.000044297 -0.000000422 0.000031988 0.000014106 -0.000000831 0.000011360 0.000011673 -0.000001296 -0.000029470 0.000034299 0.000000649 -0.000258041 0.000080495 -0.000001076 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:1.7164,1.6683,-.0018;.819,.7188,-.0023;-.5218,.4297,-.0063;-2.504,-.7611,-.0101;-3.223,-1.9985,-.0091;-4.5874,-2.0232,-.014;-5.4178,-.8027,-.0205;-4.5675,.1884,-.0203;-3.261,.5471,-.0166;-2.5622,1.7525,-.0175;-1.1619,1.7781,-.0125;-.3813,2.9753,-.0131;.9858,2.944,-.0081;2.8031,1.6078,.0022;-2.6496,-2.9193,-.0044;-5.1548,-2.9522,-.0134;-6.504,-.8231,-.0243;-3.1078,2.6918,-.0221;-.8924,3.9332,-.0176;1.6079,3.836,-.0084;-1.1857,-.7099,-.0055; Gaussian 16 GINC-CIBELES04 ZGHIDA acridine-H2.d5.q2.m1 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7164,1.6683,-.0018;.819,.7188,-.0023;-.5218,.4297,-.0063;-2.504,-.7611,-.0101;-3.223,-1.9985,-.0091;-4.5874,-2.0232,-.014;-5.4178,-.8027,-.0205;-4.5675,.1884,-.0203;-3.261,.5471,-.0166;-2.5622,1.7525,-.0175;-1.1619,1.7781,-.0125;-.3813,2.9753,-.0131;.9858,2.944,-.0081;2.8031,1.6078,.0022;-2.6496,-2.9193,-.0044;-5.1548,-2.9522,-.0134;-6.504,-.8231,-.0243;-3.1078,2.6918,-.0221;-.8924,3.9332,-.0176;1.6079,3.836,-.0084;-1.1857,-.7099,-.0055; acridine-H2.d5.q2.m1 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3065 1.47 1.0884 1.3716 1.4926 1.3189 1.4311 1.5115 1.3193 1.3647 1.0847 1.4762 1.0886 1.3058 1.0864 1.3548 1.3934 1.4006 1.0863 1.4292 1.3675 1.0858 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 106.8194 130.1955 122.9851 145.547 103.228 132.3872 124.3848 119.7869 122.3801 117.833 121.1897 117.9313 120.8789 123.1972 122.4503 114.3525 105.1432 123.1545 131.7023 145.9799 104.703 119.839 135.458 121.1508 119.7447 119.1045 114.3461 121.5018 124.1521 121.7932 118.8111 119.3957 121.1106 115.3099 123.5795 122.4463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 0.0032 -179.9957 -0.0007 -179.9996 179.9983 -0.0006 -0.0033 179.9969 179.9995 0.0009 -0.0006 -179.9992 -179.9999 0.0003 0.0018 -179.9972 -179.9989 0.0021 -0.0032 179.9991 179.9974 -0.0002 -179.9992 0.0001 -0.0021 179.9976 179.9969 -0.0034 0.0038 -179.9969 -179.9959 0.0034 -0.0089 179.992 0.0087 -179.9943 -0.0001 -179.9989 -179.9968 0.0043 0.0004 179.999 179.9993 -0.0021 0.0003 -179.999 -179.9982 0.0025 -0.0004 179.9984 179.9988 -0.0024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00284 0.00402 0.01015 0.01206 0.01462 0.01525 0.01576 0.01700 0.01789 0.02036 0.02156 0.02296 0.02357 0.02554 0.02571 0.02848 0.02889 0.03092 0.05615 0.06381 0.10151 0.10330 0.10873 0.11127 0.11729 0.11922 0.12405 0.13551 0.14601 0.15073 0.16877 0.17779 0.18032 0.19055 0.19868 0.23816 0.24288 0.33838 0.34158 0.35127 0.35793 0.35945 0.36054 0.36240 0.36364 0.36459 0.36784 0.37667 0.40631 0.43283 0.46119 0.50060 0.52908 0.54555 0.58508 0.58945 0.60329 Angle between quadratic step and forces= 28.93 degrees. 1 2 0.00032642 0.00000021 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.46887 2.77798 2.05675 2.59201 2.82055 2.49241 2.70443 2.85627 2.49313 2.57883 2.04980 2.78954 2.05722 2.46764 2.05307 2.56025 2.63306 2.64668 2.05279 2.70076 2.58415 2.05189 2.05515 1.86435 2.27234 2.14649 2.54027 1.80167 2.31059 2.17092 2.09068 2.13593 2.05657 2.11516 2.05829 2.10974 2.15020 2.13716 1.99583 1.83509 2.14945 2.29864 2.54783 1.82741 2.09158 2.36419 2.11448 2.08994 2.07877 1.99572 2.12061 2.16686 2.12569 2.07365 2.08385 2.11378 2.01254 2.15687 2.13709 0.00006 -3.14152 -0.00001 -3.14159 3.14156 -0.00001 -0.00006 3.14154 3.14158 0.00002 -0.00001 -3.14158 -3.14159 0.00000 0.00003 -3.14154 -3.14157 0.00004 -0.00006 3.14158 3.14155 -0.00000 -3.14158 0.00000 -0.00004 3.14155 3.14154 -0.00006 0.00007 -3.14154 -3.14152 0.00006 -0.00015 3.14145 0.00015 -3.14149 -0.00000 -3.14157 -3.14154 0.00008 0.00001 3.14158 3.14158 -0.00004 0.00000 -3.14157 -3.14156 0.00004 -0.00001 3.14157 3.14157 -0.00004 0.00002 -0.00004 0.00000 0.00017 -0.00027 0.00007 0.00012 0.00001 -0.00018 -0.00006 0.00000 0.00014 -0.00001 -0.00003 -0.00001 0.00008 -0.00004 0.00009 -0.00000 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00009 0.00008 -0.00005 -0.00003 -0.00001 0.00011 -0.00010 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 0.00005 -0.00005 -0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00007 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00068 -0.00187 0.00040 0.00049 0.00026 -0.00070 -0.00037 0.00003 0.00095 -0.00003 -0.00029 -0.00005 0.00035 -0.00031 0.00055 -0.00004 0.00010 0.00001 -0.00000 0.00007 -0.00052 0.00055 -0.00003 -0.00061 0.00097 -0.00089 -0.00008 -0.00032 0.00072 -0.00040 0.00008 -0.00011 0.00003 0.00018 0.00021 -0.00039 -0.00025 -0.00067 0.00092 0.00004 0.00026 0.00023 -0.00050 -0.00051 0.00061 -0.00010 0.00042 -0.00027 -0.00016 -0.00019 0.00035 -0.00016 0.00061 -0.00005 -0.00056 0.00034 -0.00005 -0.00007 0.00001 -0.00001 0.00003 0.00001 0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00005 -0.00002 -0.00004 0.00006 0.00002 0.00005 0.00000 -0.00001 -0.00000 0.00004 0.00004 0.00005 0.00006 -0.00007 -0.00005 -0.00007 -0.00006 0.00016 0.00014 -0.00015 -0.00010 0.00000 -0.00002 -0.00006 -0.00008 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00004 -0.00003 0.00001 -0.00002 0.00068 -0.00187 0.00040 0.00049 0.00026 -0.00070 -0.00037 0.00003 0.00095 -0.00003 -0.00029 -0.00005 0.00035 -0.00031 0.00055 -0.00004 0.00010 0.00001 -0.00000 0.00007 -0.00052 0.00055 -0.00003 -0.00061 0.00097 -0.00089 -0.00008 -0.00032 0.00072 -0.00040 0.00008 -0.00011 0.00003 0.00018 0.00021 -0.00039 -0.00025 -0.00067 0.00092 0.00004 0.00026 0.00023 -0.00050 -0.00051 0.00061 -0.00010 0.00042 -0.00027 -0.00015 -0.00019 0.00035 -0.00016 0.00061 -0.00005 -0.00056 0.00034 -0.00005 -0.00007 0.00001 -0.00001 0.00003 0.00001 0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00005 -0.00002 -0.00004 0.00006 0.00002 0.00005 0.00000 -0.00001 -0.00000 0.00004 0.00004 0.00005 0.00006 -0.00007 -0.00005 -0.00007 -0.00006 0.00016 0.00014 -0.00015 -0.00010 0.00000 -0.00002 -0.00006 -0.00008 -0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00004 2.46883 2.77798 2.05673 2.59269 2.81868 2.49281 2.70493 2.85653 2.49243 2.57846 2.04982 2.79048 2.05719 2.46735 2.05301 2.56060 2.63275 2.64723 2.05276 2.70086 2.58416 2.05188 2.05522 1.86383 2.27289 2.14647 2.53966 1.80264 2.30970 2.17084 2.09036 2.13666 2.05617 2.11524 2.05818 2.10976 2.15038 2.13737 1.99543 1.83484 2.14878 2.29956 2.54787 1.82768 2.09182 2.36369 2.11397 2.09055 2.07867 1.99614 2.12034 2.16671 2.12550 2.07400 2.08369 2.11439 2.01248 2.15631 2.13743 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 -3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000050 0.001588 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.656361e-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 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 17 9 10 11 18 12 13 19 20 1.3065 1.47 1.0884 1.3716 1.4926 1.3189 1.4311 1.5115 1.3193 1.3647 1.0847 1.4762 1.0886 1.3058 1.0864 1.3548 1.3934 1.4006 1.0863 1.4292 1.3675 1.0858 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 17 17 9 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 106.8194 130.1955 122.9851 145.547 103.228 132.3872 124.3848 119.7869 122.3801 117.833 121.1897 117.9313 120.8789 123.1972 122.4503 114.3525 105.1432 123.1545 131.7023 145.9799 104.703 119.839 135.458 121.1508 119.7447 119.1045 114.3461 121.5018 124.1521 121.7932 118.8111 119.3957 121.1106 115.3099 123.5795 122.4463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 5 16 16 6 17 7 7 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 17 8 17 9 9 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.0032 -179.9957 -0.0007 180.0004 179.9983 -0.0006 -0.0033 179.9969 -180.0005 0.0009 -0.0006 -179.9992 180.0001 0.0003 0.0018 180.0028 180.0011 0.0021 -0.0032 179.9991 -180.0026 -0.0002 -179.9992 0.0001 -0.0021 179.9976 179.9969 -0.0034 0.0038 180.0031 180.0041 0.0034 -0.0089 -180.008 0.0087 180.0057 -0.0001 -179.9989 180.0032 0.0043 0.0004 179.999 179.9993 -0.0021 0.0003 180.001 180.0018 0.0025 -0.0004 -180.0016 -180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 45 742.4763987909 21 21 21 1.00e+00 60 F 0.000000 1.306467 0.000000 2.558039 1.371635 0.000000 4.869687 3.637674 2.312416 0.000000 6.151655 4.870465 3.632182 1.431124 0.000000 7.305099 6.061973 4.748225 2.435817 1.364656 0.000000 7.549970 6.419696 5.048695 2.914048 2.499449 1.476159 0.000000 6.455827 5.412599 4.052906 2.271474 2.567200 2.211631 1.305820 0.000000 5.102156 4.083689 2.741757 1.511474 2.545943 2.892311 2.544292 1.354825 0.000000 4.279402 3.535707 2.431644 2.514310 3.808825 4.284537 3.831913 2.543213 1.393356 0.000000 2.880337 2.246347 1.492568 2.872115 4.302471 5.117025 4.977289 3.758433 2.433515 1.400564 0.000000 2.471509 2.555884 2.549426 4.297297 5.728371 6.532686 6.296000 5.029078 3.766860 2.500314 1.429181 0.000000 1.470043 2.231442 2.931623 5.089875 6.491728 7.465481 7.419160 6.199456 4.876592 3.742741 2.443742 1.367473 0.000000 1.088386 2.174138 3.527433 5.811808 7.022743 8.234259 8.566974 7.506044 6.156209 5.367227 3.968602 3.465565 2.255599 0.000000 6.333053 5.026596 3.967794 2.163095 1.084705 2.135011 3.484682 3.651892 3.519940 4.672647 4.927368 6.315961 6.898854 7.087029 0.000000 8.280270 7.011647 5.736073 3.439151 2.154452 1.088632 2.165514 3.195025 3.978897 5.371808 6.190299 7.610663 8.513108 9.171822 2.505509 0.000000 8.589652 7.483602 6.111986 4.000476 3.485253 2.261320 1.086436 2.184744 3.520553 4.708706 5.941801 7.205269 8.383853 9.619329 4.387582 2.520567 0.000000 4.931586 4.394661 3.435771 3.505350 4.691804 4.941704 4.189007 2.897947 2.150201 1.086291 2.149804 2.741241 4.101419 6.009486 5.629832 6.003798 4.887649 0.000000 3.454837 3.641694 3.523066 4.963302 6.373202 7.009404 6.550432 5.246954 4.132364 2.746584 2.171926 1.085811 2.122870 4.366297 7.074260 8.098014 7.356159 2.539504 0.000000 2.170421 3.215518 4.017284 6.167805 7.574939 8.527141 8.418933 7.172288 5.875719 4.661647 3.450621 2.167446 1.087539 2.528495 7.985026 9.582026 9.354753 4.852581 2.502260 0.000000 3.752072 2.461726 1.318927 1.319308 2.410593 3.646378 4.233083 3.499093 2.426356 2.821050 2.488140 3.771983 4.250477 4.613271 2.650331 4.558721 5.319514 3.907234 4.652428 5.335724 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6351,-.9476,0;2.3658,-1.2569,0;1.0832,-.7708,0;-1.228,-.6931,0;-2.504,-1.3411,0;-3.6627,-.6202,0;-3.6964,.8556,0;-2.444,1.2254,-.0001;-1.1524,.8165,0;.0894,1.4485,0;1.2787,.7089,0;2.5846,1.2896,0;3.7152,.5203,0;4.5144,-1.589,-.0001;-2.5231,-2.4257,.0001;-4.6439,-1.0917,0;-4.6193,1.4288,0;.1419,2.5335,0;2.6762,2.3715,0;4.7222,.9309,0;-.0935,-1.3667,0; 2.4200219 0.4547560 0.3828190 1 -553.491226084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=462680066. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.36D-14 1.52D-09 XBig12= 7.11D+02 1.70D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.36D-14 1.52D-09 XBig12= 1.05D+02 1.80D+00. 63 vectors produced by pass 2 Test12= 1.36D-14 1.52D-09 XBig12= 1.13D+00 1.71D-01. 63 vectors produced by pass 3 Test12= 1.36D-14 1.52D-09 XBig12= 3.87D-03 5.49D-03. 63 vectors produced by pass 4 Test12= 1.36D-14 1.52D-09 XBig12= 8.34D-06 3.09D-04. 62 vectors produced by pass 5 Test12= 1.36D-14 1.52D-09 XBig12= 9.11D-09 1.03D-05. 18 vectors produced by pass 6 Test12= 1.36D-14 1.52D-09 XBig12= 7.98D-12 2.83D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.52D-09 XBig12= 5.40D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 398 with 66 vectors. Isotropic polarizability for W= 0.000000 150.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2152.500S 2020-01-30T13:08:14.000 -14.69024 -10.63093 -10.62237 -10.60849 -10.59609 -10.57822 -10.57047 -10.56654 -10.56284 -10.56045 -10.54272 -10.54262 -10.52756 -10.51808 -1.30906 -1.22601 -1.20968 -1.15456 -1.11527 -1.09663 -1.06835 -1.02977 -0.98312 -0.92561 -0.91959 -0.91281 -0.86546 -0.84648 -0.83000 -0.81449 -0.79712 -0.77818 -0.77152 -0.74878 -0.73126 -0.72347 -0.72345 -0.70647 -0.70054 -0.67663 -0.65117 -0.60589 -0.60302 -0.58724 -0.55351 -0.46721 -0.45602 -0.41702 -0.37212 -0.31914 -0.28859 -0.28032 -0.19310 -0.18829 -0.17463 -0.16274 -0.13521 -0.12964 -0.12097 -0.11724 -0.10851 -0.10369 -0.09266 -0.07997 -0.06010 -0.04361 -0.01023 0.00366 0.00964 0.03899 0.05043 0.07510 0.09239 0.11681 0.15015 0.16784 0.16983 0.17689 0.18509 0.19199 0.20344 0.21161 0.23444 0.23546 0.24081 0.25540 0.27025 0.27615 0.28546 0.29355 0.30104 0.30363 0.31479 0.31628 0.33185 0.33195 0.35655 0.36283 0.36391 0.40099 0.41918 0.45189 0.45213 0.47142 0.48576 0.49892 0.49935 0.51012 0.53005 0.53619 0.55002 0.56406 0.57152 0.59268 0.59573 0.60045 0.62065 0.64018 0.65729 0.67154 0.70563 0.73143 0.74632 0.76538 0.78044 0.80657 0.82395 0.87689 0.87931 0.88824 0.89340 0.91088 0.91678 0.97505 0.98220 0.99180 1.01144 1.02025 1.02632 1.05121 1.06485 1.07099 1.12316 1.13517 1.14226 1.23135 1.23329 1.24377 1.24483 1.27771 1.30588 1.35674 1.38557 1.40951 1.41676 1.44712 1.45201 1.46082 1.46756 1.46956 1.51219 1.51788 1.54504 1.57157 1.58362 1.62949 1.63784 1.64760 1.65864 1.66438 1.68319 1.68883 1.73241 1.73298 1.76312 1.82833 1.83108 1.83566 1.85322 1.87677 1.90587 1.90727 1.94639 1.95758 1.96631 2.03268 2.04393 2.06414 2.07020 2.09698 2.10181 2.11384 2.12110 2.15756 2.16570 2.18209 2.19210 2.20188 2.21469 2.23362 2.24281 2.24661 2.28578 2.30607 2.33123 2.36320 2.37739 2.39895 2.40934 2.42339 2.42573 2.45873 2.47699 2.51797 2.55036 2.65031 2.67257 2.74290 2.78965 2.81011 2.87768 2.90280 2.94386 2.95374 2.98288 3.02602 3.11582 3.15013 3.24467 3.38497 3.40343 3.72280 3.75116 3.80617 3.82235 3.83591 3.86672 3.92758 4.04042 4.07570 4.10144 4.20319 4.24833 4.38628 4.52985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.037831 0.238772 0.380233 0.247046 0.018346 -0.139205 -0.020467 0.140080 0.140165 -0.024270 0.013887 -0.006011 -0.130924 0.282256 0.224475 0.247010 0.273236 0.226881 0.211003 0.243348 -0.528030 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 C C C C C C C C C C C C C N 0.244425 0.238772 0.380233 0.247046 0.242821 0.107805 0.252769 0.140080 0.140165 0.202611 0.013887 0.204992 0.112425 -0.528030 2.00000 281.929 -6.646 125.968 -0.000 -0.000 42.574 562.568 -42.091 299.347 -0.000 -0.002 67.380 -2.7718 -1.6292 -1.3447 -0.0012 0.0006 0.0013 89.2276 117.3057 204.3863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 89.2273 117.3052 204.3863 208.3592 267.0779 284.5893 354.6566 371.7537 390.7468 404.1848 428.1362 501.4380 526.3036 537.9180 616.0652 635.3287 638.7771 668.0707 669.7887 713.8590 719.8312 781.1845 818.9184 856.3379 857.8479 869.5270 898.2974 926.2760 953.9465 954.4714 962.1315 1019.3264 1042.5451 1118.8121 1142.3585 1189.0618 1220.2025 1225.6926 1244.8138 1297.7225 1308.6560 1373.4774 1390.4019 1432.7098 1495.7422 1535.7640 1556.8479 1633.6239 1783.5965 1812.0433 3185.5551 3191.2412 3204.5259 3209.0680 3219.2595 3219.7433 3234.7329 5.3289 4.6684 5.6673 6.2812 3.5190 3.9880 3.8087 8.0497 5.1401 5.8812 6.8940 4.2096 3.7311 5.5905 8.4223 8.4405 2.2181 1.3644 1.7579 7.5233 3.4541 6.8675 4.9665 1.3530 7.0046 1.4241 1.4865 4.1174 1.4051 3.4178 1.4290 2.2409 1.8749 1.6554 1.5970 2.4987 1.7504 1.4366 2.2889 2.3013 1.6514 1.8625 6.9912 3.8610 5.0382 5.0940 5.2305 8.7832 9.1084 9.3408 1.0906 1.0918 1.0955 1.0934 1.0970 1.0987 1.0957 0.0250 0.0378 0.1395 0.1607 0.1479 0.1903 0.2823 0.6555 0.4624 0.5661 0.7445 0.6236 0.6089 0.9531 1.8834 2.0073 0.5332 0.3588 0.4646 2.2588 1.0545 2.4692 1.9624 0.5846 3.0371 0.6344 0.7067 2.0814 0.7533 1.8345 0.7794 1.3718 1.2007 1.2209 1.2279 2.0815 1.5355 1.2716 2.0897 2.2834 1.6663 2.0701 7.9631 4.6695 6.6411 7.0788 7.4694 13.8104 17.0720 18.0706 6.5208 6.5511 6.6280 6.6340 6.6985 6.7110 6.7549 9.5234 1.3656 15.0634 0.0097 2.2975 4.0000 0.9646 0.3656 0.0392 0.6448 0.3964 0.0005 0.2862 47.2330 11.2279 9.5963 83.3888 74.9875 13.9927 0.4321 0.0302 6.0409 12.8304 1.0786 2.9314 1.3115 7.1868 52.4401 6.9525 4.5909 10.0905 2.7060 47.6927 6.9600 4.8319 49.7484 23.4257 1.6812 0.0276 7.6524 16.4010 5.7129 5.8183 49.6121 5.6532 4.8592 12.5360 79.0369 2.3498 61.4392 56.5764 87.8405 243.4915 28.4167 134.0589 166.4869 44.6436 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 -0.00 -0.17 0.00 -0.00 -0.14 0.00 0.00 0.04 -0.00 0.00 0.22 0.00 0.00 0.23 -0.00 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-0.0000884 0.0004968 0.1650889 -0.4930877 -0.0904576 -0.0010123 0.0996794 -0.4246847 0.0011612 -0.0015712 0.0004899 -0.1422136 241.9218302|68.4331527|165.9720585|0.523355|-0.1061199|42.5760856 -0.000000168 0.000070235 -0.000000922 0.000181661 -0.000065067 -0.000000501 -0.000190940 0.000347807 -0.000000948 0.000258689 -0.000083617 0.000002962 -0.000172149 -0.000066076 0.000000019 0.000136494 -0.000139936 0.000000550 -0.000077089 0.000206246 -0.000001778 -0.000089075 -0.000041296 0.000003214 0.000208800 0.000025564 -0.000003038 -0.000215610 0.000026541 0.000000835 0.000173508 -0.000326636 0.000000951 -0.000012720 0.000061611 0.000001510 0.000030366 -0.000123937 -0.000000164 0.000001862 0.000001798 0.000000821 0.000005536 -0.000001907 -0.000001336 -0.000003060 0.000012275 0.000000803 0.000008326 -0.000044282 -0.000000422 0.000031862 0.000014286 -0.000000834 0.000011276 0.000011739 -0.000001295 -0.000029588 0.000034165 0.000000646 -0.000257983 0.000080486 -0.000001074 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:1.7164,1.6683,-.0018;.819,.7188,-.0023;-.5218,.4297,-.0063;-2.504,-.7611,-.0101;-3.223,-1.9985,-.0091;-4.5874,-2.0232,-.014;-5.4178,-.8027,-.0205;-4.5675,.1884,-.0203;-3.261,.5471,-.0166;-2.5622,1.7525,-.0175;-1.1619,1.7781,-.0125;-.3813,2.9753,-.0131;.9858,2.944,-.0081;2.8031,1.6078,.0022;-2.6496,-2.9193,-.0044;-5.1548,-2.9522,-.0134;-6.504,-.8231,-.0243;-3.1078,2.6918,-.0221;-.8924,3.9332,-.0176;1.6079,3.836,-.0084;-1.1857,-.7099,-.0055; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7164,1.6683,-.0018;.819,.7188,-.0023;-.5218,.4297,-.0063;-2.504,-.7611,-.0101;-3.223,-1.9985,-.0091;-4.5874,-2.0232,-.014;-5.4178,-.8027,-.0205;-4.5675,.1884,-.0203;-3.261,.5471,-.0166;-2.5622,1.7525,-.0175;-1.1619,1.7781,-.0125;-.3813,2.9753,-.0131;.9858,2.944,-.0081;2.8031,1.6078,.0022;-2.6496,-2.9193,-.0044;-5.1548,-2.9522,-.0134;-6.504,-.8231,-.0243;-3.1078,2.6918,-.0221;-.8924,3.9332,-.0176;1.6079,3.836,-.0084;-1.1857,-.7099,-.0055; chk=acridine-H2.d5.q2.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.d5.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.d5.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 45 742.4763987909 21 21 21 1.00e+00 60 F 0.000000 1.306467 0.000000 2.558039 1.371635 0.000000 4.869687 3.637674 2.312416 0.000000 6.151655 4.870465 3.632182 1.431124 0.000000 7.305099 6.061973 4.748225 2.435817 1.364656 0.000000 7.549970 6.419696 5.048695 2.914048 2.499449 1.476159 0.000000 6.455827 5.412599 4.052906 2.271474 2.567200 2.211631 1.305820 0.000000 5.102156 4.083689 2.741757 1.511474 2.545943 2.892311 2.544292 1.354825 0.000000 4.279402 3.535707 2.431644 2.514310 3.808825 4.284537 3.831913 2.543213 1.393356 0.000000 2.880337 2.246347 1.492568 2.872115 4.302471 5.117025 4.977289 3.758433 2.433515 1.400564 0.000000 2.471509 2.555884 2.549426 4.297297 5.728371 6.532686 6.296000 5.029078 3.766860 2.500314 1.429181 0.000000 1.470043 2.231442 2.931623 5.089875 6.491728 7.465481 7.419160 6.199456 4.876592 3.742741 2.443742 1.367473 0.000000 1.088386 2.174138 3.527433 5.811808 7.022743 8.234259 8.566974 7.506044 6.156209 5.367227 3.968602 3.465565 2.255599 0.000000 6.333053 5.026596 3.967794 2.163095 1.084705 2.135011 3.484682 3.651892 3.519940 4.672647 4.927368 6.315961 6.898854 7.087029 0.000000 8.280270 7.011647 5.736073 3.439151 2.154452 1.088632 2.165514 3.195025 3.978897 5.371808 6.190299 7.610663 8.513108 9.171822 2.505509 0.000000 8.589652 7.483602 6.111986 4.000476 3.485253 2.261320 1.086436 2.184744 3.520553 4.708706 5.941801 7.205269 8.383853 9.619329 4.387582 2.520567 0.000000 4.931586 4.394661 3.435771 3.505350 4.691804 4.941704 4.189007 2.897947 2.150201 1.086291 2.149804 2.741241 4.101419 6.009486 5.629832 6.003798 4.887649 0.000000 3.454837 3.641694 3.523066 4.963302 6.373202 7.009404 6.550432 5.246954 4.132364 2.746584 2.171926 1.085811 2.122870 4.366297 7.074260 8.098014 7.356159 2.539504 0.000000 2.170421 3.215518 4.017284 6.167805 7.574939 8.527141 8.418933 7.172288 5.875719 4.661647 3.450621 2.167446 1.087539 2.528495 7.985026 9.582026 9.354753 4.852581 2.502260 0.000000 3.752072 2.461726 1.318927 1.319308 2.410593 3.646378 4.233083 3.499093 2.426356 2.821050 2.488140 3.771983 4.250477 4.613271 2.650331 4.558721 5.319514 3.907234 4.652428 5.335724 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.6351,-.9476,0;2.3658,-1.2569,0;1.0832,-.7708,0;-1.228,-.6931,0;-2.504,-1.3411,0;-3.6627,-.6202,0;-3.6964,.8556,0;-2.444,1.2254,-.0001;-1.1524,.8165,0;.0894,1.4485,0;1.2787,.7089,0;2.5846,1.2896,0;3.7152,.5203,0;4.5144,-1.589,-.0001;-2.5231,-2.4257,.0001;-4.6439,-1.0917,0;-4.6193,1.4288,0;.1419,2.5335,0;2.6762,2.3715,0;4.7222,.9309,0;-.0935,-1.3667,0; 2.4200219 0.4547560 0.3828190 13 -553.642004667 PT6083.500S 2020-01-30T13:20:55.000 -14.66737 -10.61364 -10.60541 -10.59160 -10.57985 -10.56194 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3.87070 3.87579 3.88475 3.93316 3.94501 3.98131 3.99502 4.02163 4.03032 4.04611 4.06847 4.08218 4.10806 4.12037 4.13855 4.14925 4.15690 4.17913 4.19931 4.20975 4.23726 4.23766 4.24714 4.25187 4.26848 4.28323 4.29068 4.29543 4.32077 4.34194 4.39308 4.40478 4.41719 4.42759 4.46473 4.48809 4.49637 4.54802 4.55568 4.60692 4.62407 4.66374 4.73404 4.75079 4.75638 4.77263 4.79837 4.85369 4.86859 4.88356 4.90842 5.02292 5.02389 5.13042 5.23566 5.28573 5.31726 5.32227 5.42852 5.48776 5.58635 5.64061 5.68726 5.74827 5.82895 5.90836 6.02496 6.18497 6.31294 6.51366 6.68222 6.69480 6.75289 6.76543 6.80207 6.80446 6.81322 6.81693 6.86793 6.90069 6.90467 6.90699 6.91973 6.94924 6.99629 7.01028 7.01993 7.03196 7.04317 7.09309 7.10325 7.14212 7.14876 7.15336 7.17143 7.18558 7.20065 7.20194 7.22927 7.23120 7.24897 7.28180 7.29158 7.30370 7.31417 7.33396 7.38707 7.40447 7.42042 7.43895 7.44840 7.46939 7.48421 7.52867 7.56186 7.58958 7.62417 7.63942 7.70589 7.76615 7.78690 7.81563 7.84166 7.89958 7.96182 8.01101 8.04836 8.07755 8.08363 8.09084 8.09686 8.10561 8.11108 8.11347 8.13912 8.14812 8.14851 8.15254 8.19675 8.21149 8.25263 8.31306 8.35384 8.42000 8.47929 8.51216 8.60383 8.78391 8.80357 9.18642 9.20724 9.31151 9.33591 9.36080 9.44477 9.45522 10.05184 10.17045 10.42142 10.91806 11.12278 24.39539 24.51016 24.74673 24.78392 25.11697 25.14923 25.21542 25.24934 25.50809 25.65263 25.66484 25.87847 25.91248 36.07729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.442274 1.454019 -0.048716 -0.136448 0.471193 0.090571 -0.337022 0.840453 0.356959 0.104748 0.326168 -0.058699 -0.224991 0.111668 0.087530 0.102332 0.099691 0.081205 0.069994 0.106702 -1.055082 2.00000 0.3310 1.7274 -0.0000 1.7588 36.9028 -47.5847 -78.0005 -7.2291 -0.0005 0.0002 66.4636 -18.0239 -48.4397 -7.2291 -0.0005 0.0002 -0.4687 13.3501 0.0000 3.2197 -8.9924 -0.0028 -0.0691 -1.1910 0.0006 0.0006 -870.1176 -478.5911 -80.8265 -142.0320 -0.0143 1.8551 0.0010 -0.0007 0.0003 -336.1400 -533.2596 -120.5939 0.0044 -0.0020 -1.8207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES04 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.d5.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-553.6420047 RMSD=8.781e-09 Dipole=-0.2600578,0.6412459,-0.0027802 Quadrupole=35.7630274,0.2500059,-36.0130333,26.4576619,0.1828833,-0.0082311 PG=C01 [X(C13H7N1)] 0 1.7163679494 1.6683119477 -0.0018359355 0 0.8190059368 0.7187865969 -0.0023242087 0 -0.5218222508 0.4297445055 -0.0063341736 0 -2.5040216795 -0.7611117344 -0.0100885079 0 -3.222960339 -1.9985450594 -0.0091372392 0 -4.5873849927 -2.0231681631 -0.0140118231 0 -5.4177543311 -0.8027208612 -0.020484672 0 -4.5675101433 0.1883650224 -0.0203002085 0 -3.2610474816 0.547101801 -0.0165518443 0 -2.56217712 1.7525144657 -0.0174655785 0 -1.1618557643 1.7781062348 -0.0124809037 0 -0.3812632591 2.9752835558 -0.013095932 0 0.9858419327 2.9439759244 -0.0081036985 0 2.803063315 1.6078148677 0.0022072095 0 -2.6495682188 -2.9192971235 -0.004395503 0 -5.1548450105 -2.9522043745 -0.013436647 0 -6.503991537 -0.8231339075 -0.0243142316 0 -3.1077948707 2.6918275311 -0.022096416 0 -0.892408975 3.9332476181 -0.0176484026 0 1.6079440534 3.8360126125 -0.0084417324 0 -1.1857158641 -0.70990989 -0.0054795514