Gaussian 16 GINC-INDIO ZGHIDA acridine-H2.d3.q1.m4 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 47 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 1 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.d3.q1.m4.gjf-175889/Gau-17463.inp" -scrdir="/temporal/zghida/acridine-H2.d3.q1.m4.gjf-175889/" chk=acridine-H2.d3.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.d3.q1.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 3 1 1 1 2 2 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 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 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 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 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 20 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 2 2 2 2 13 13 3 3 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 3 15 3 15 12 12 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 1 -0.1018 -179.9786 179.9569 0.0801 0.078 -179.9793 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -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 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 441 245 738.8638012919 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) 0.01682 0.01689 0.01696 0.01744 0.01787 0.01820 0.01912 0.01934 0.01995 0.02004 0.02021 0.02088 0.02100 0.02113 0.02183 0.02222 0.02318 0.02356 0.12383 0.15998 0.16000 0.16000 0.16013 0.16029 0.16107 0.21248 0.22112 0.22557 0.23343 0.23611 0.24451 0.24704 0.24970 0.26022 0.32233 0.33592 0.33602 0.33634 0.33669 0.33692 0.33715 0.34110 0.36071 0.38757 0.38864 0.39783 0.40218 0.41113 0.42521 0.42714 0.44871 0.45736 0.49050 0.49903 0.50400 0.51274 0.51824 -3.67985850e-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 2.63067 2.62321 2.05118 2.69825 2.05091 2.73908 2.53569 2.67802 2.74657 2.54594 2.64103 2.04947 2.66518 2.05165 2.60105 2.05140 2.64225 2.64585 2.66306 2.05244 2.67839 2.60096 2.05348 2.03841 2.11631 2.12847 2.10267 2.12402 2.05649 2.09221 2.04981 2.14117 2.07789 2.06994 2.13536 2.11256 2.05613 2.11449 2.10931 2.08993 2.08394 2.04214 2.11115 2.12990 2.20180 2.02267 2.06635 2.19417 2.08168 2.09765 2.10385 2.06252 2.07690 2.14376 2.03943 2.10974 2.13401 2.21674 2.07929 -0.00001 3.14159 3.14158 -0.00000 -0.00001 3.14158 0.00001 -3.14156 -3.14159 0.00003 3.14158 0.00000 -0.00004 3.14157 -3.14156 0.00006 0.00002 -3.14157 -3.14158 0.00001 -0.00003 3.14158 3.14157 -0.00000 3.14156 -0.00004 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14159 -0.00000 0.00000 3.14159 0.00002 3.14159 0.00002 3.14158 -3.14155 0.00001 0.00000 3.14158 -3.14156 0.00001 -0.00001 -3.14159 -3.14159 0.00002 0.00002 3.14159 -0.00006 0.00006 0.00001 -0.00006 -0.00000 -0.00005 -0.00001 -0.00006 0.00008 -0.00011 0.00003 0.00001 -0.00004 -0.00000 0.00005 0.00001 0.00002 -0.00010 -0.00002 0.00001 -0.00004 0.00006 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00004 -0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00005 -0.00007 0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00006 -0.00001 -0.00005 -0.00012 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 -0.00002 -0.00000 -0.00010 -0.00002 -0.00003 0.00014 -0.00011 0.00023 0.00009 0.00005 -0.00001 -0.00019 0.00001 0.00005 0.00004 0.00015 -0.00010 -0.00001 0.00001 -0.00004 0.00007 0.00002 0.00009 -0.00014 0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00014 -0.00014 -0.00011 0.00021 -0.00011 0.00014 0.00007 -0.00021 -0.00003 -0.00010 0.00013 0.00006 0.00010 -0.00016 -0.00003 -0.00003 -0.00010 0.00013 0.00019 -0.00004 -0.00015 0.00001 -0.00008 0.00007 0.00020 0.00008 -0.00028 -0.00025 0.00015 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00011 0.00016 0.00004 -0.00008 0.00003 -0.00007 -0.00014 -0.00009 0.00013 -0.00033 0.00004 0.00007 0.00003 0.00000 0.00006 -0.00001 -0.00011 -0.00018 -0.00004 0.00003 -0.00011 0.00009 0.00004 0.00014 -0.00007 -0.00007 -0.00006 -0.00021 0.00027 0.00008 -0.00011 0.00003 0.00008 -0.00015 0.00007 -0.00012 0.00025 -0.00013 -0.00001 -0.00004 0.00005 0.00017 0.00002 -0.00020 -0.00022 0.00009 0.00006 -0.00015 -0.00019 0.00020 -0.00001 0.00012 -0.00004 -0.00008 0.00013 -0.00006 -0.00007 -0.00025 -0.00008 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00007 0.00002 -0.00003 0.00000 -0.00002 0.00006 0.00003 -0.00005 -0.00010 -0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00006 0.00009 -0.00002 -0.00000 0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00003 0.00001 -0.00005 -0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00001 -0.00011 0.00014 0.00004 -0.00018 0.00001 -0.00011 -0.00000 -0.00020 0.00036 -0.00024 0.00009 0.00006 -0.00016 0.00001 0.00012 0.00003 0.00004 -0.00028 -0.00006 0.00005 -0.00015 0.00016 0.00006 0.00023 -0.00021 -0.00002 -0.00002 -0.00022 0.00024 0.00007 0.00003 -0.00011 -0.00002 0.00006 -0.00004 0.00002 0.00031 -0.00033 -0.00004 -0.00014 0.00018 0.00023 0.00012 -0.00035 -0.00026 0.00007 -0.00005 -0.00002 -0.00000 0.00016 -0.00016 0.00012 -0.00012 -0.00001 0.00033 0.00002 -0.00035 -0.00050 0.00007 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00005 0.00003 -0.00004 -0.00008 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00006 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00004 -0.00000 0.00001 -0.00003 -0.00003 0.00001 2.63056 2.62335 2.05122 2.69807 2.05092 2.73898 2.53569 2.67782 2.74692 2.54571 2.64112 2.04953 2.66502 2.05166 2.60117 2.05143 2.64229 2.64557 2.66300 2.05248 2.67824 2.60113 2.05355 2.03865 2.11609 2.12844 2.10265 2.12380 2.05673 2.09228 2.04984 2.14106 2.07787 2.06999 2.13532 2.11258 2.05644 2.11416 2.10927 2.08979 2.08412 2.04236 2.11128 2.12954 2.20154 2.02273 2.06630 2.19415 2.08168 2.09782 2.10369 2.06265 2.07679 2.14375 2.03976 2.10976 2.13366 2.21624 2.07937 0.00001 3.14159 -3.14158 -0.00001 -0.00001 3.14159 -0.00000 3.14158 -3.14158 -0.00000 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00002 0.00001 -3.14159 -3.14157 0.00002 -0.00000 3.14159 3.14158 -0.00002 -3.14158 0.00003 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00000 0.00000 -3.14159 -0.00001 3.14159 -0.00000 -3.14158 3.14159 0.00002 0.00001 -3.14158 3.14158 -0.00001 0.00002 -3.14159 -3.14158 -0.00000 -0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000030 0.000405 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.836687e-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 5 6 6 7 7 8 9 10 10 11 12 12 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3921 1.3881 1.0854 1.4279 1.0853 1.4495 1.3418 1.4171 1.4534 1.3473 1.3976 1.0845 1.4104 1.0857 1.3764 1.0856 1.3982 1.4001 1.4092 1.0861 1.4173 1.3764 1.0867 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 3 1 1 1 2 2 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 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 4 116.7925 121.2554 121.9522 120.4742 121.6974 117.8283 119.8747 117.4454 122.6799 119.0545 118.5986 122.3469 121.0408 117.8077 121.1515 120.8546 119.7443 119.401 117.0057 120.9601 122.0341 126.1539 115.8904 118.3929 125.7167 119.2716 120.1866 120.5418 118.1738 118.9977 122.8284 116.8508 120.8794 122.2698 127.0101 119.1348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 2 2 2 2 13 13 3 3 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 3 15 3 15 12 12 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 -0.0005 179.9998 -180.0005 -0.0001 -0.0004 179.9996 0.0007 180.0021 -179.9997 0.0017 179.999 0.0 -0.0025 -180.0015 180.0019 0.0033 0.0012 -179.9988 -179.9992 0.0008 -0.0016 179.9995 179.9988 0.0 -180.0016 -0.0021 0.0 179.9997 180.0 -0.0004 -0.0007 -180.0004 -180.0003 0.0 0.0001 -180.0002 0.001 179.9998 0.0009 -180.0005 180.0022 0.0008 0.0003 -180.0008 180.0016 0.0006 -0.0008 -179.9997 -179.9998 0.0014 0.0011 -DE/DX = 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0 -0.0 1.0 0.9593 -0.2825 -0.0 0.2825 0.9593 0.0 -0.0936 -0.0111 0.1047 -12.558 -1.489 14.047 -4.481 -0.531 5.012 -4.189 -0.497 4.685 1 C 13 -0.5355 0.8445 0.0 0.8445 0.5355 -0.0 0.0 -0.0 1.0 -0.1339 -0.0368 0.1707 -17.968 -4.932 22.901 -6.411 -1.76 8.172 -5.994 -1.645 7.639 2 C 13 0.0 -0.0 1.0 -0.3111 0.9504 0.0 0.9504 0.3111 -0.0 -0.0895 0.0283 0.0612 -12.01 3.796 8.214 -4.286 1.355 2.931 -4.006 1.266 2.74 3 C 13 -0.0 0.0 1.0 0.988 0.1544 0.0 -0.1544 0.988 -0.0 -0.1082 0.0088 0.0995 -14.525 1.18 13.345 -5.183 0.421 4.762 -4.845 0.394 4.452 4 C 13 0.9656 0.2602 0.0 -0.2602 0.9656 -0.0 -0.0 0.0 1.0 -0.0982 -0.0885 0.1867 -13.172 -11.88 25.051 -4.7 -4.239 8.939 -4.394 -3.963 8.356 5 C 13 0.9977 -0.068 0.0 0.0 1.0E-4 1.0 0.068 0.9977 -1.0E-4 -0.06 0.0241 0.0359 -8.053 3.233 4.82 -2.874 1.154 1.72 -2.686 1.078 1.608 6 C 13 0.7106 -0.7036 -0.0 0.0 -0.0 1.0 0.7036 0.7106 -0.0 -0.0465 -0.0268 0.0733 -6.236 -3.596 9.832 -2.225 -1.283 3.508 -2.08 -1.199 3.28 7 C 13 0.9987 0.0514 0.0 -0.0 0.0 1.0 -0.0514 0.9987 -0.0 -0.6171 -0.2296 0.8467 -82.804 -30.809 113.613 -29.547 -10.993 40.54 -27.62 -10.277 37.897 8 C 13 -0.0 0.0 1.0 0.5487 0.836 0.0 0.836 -0.5487 0.0 -0.1192 -0.0066 0.1258 -15.997 -0.879 16.877 -5.708 -0.314 6.022 -5.336 -0.293 5.629 9 C 13 0.0939 0.9956 -0.0 0.9956 -0.0939 0.0 -0.0 0.0 1.0 -0.1206 -0.0609 0.1814 -16.182 -8.166 24.348 -5.774 -2.914 8.688 -5.398 -2.724 8.122 10 C 13 -0.0 1.0E-4 1.0 -0.3059 0.9521 -1.0E-4 0.9521 0.3059 -0.0 -0.0487 -0.029 0.0776 -6.529 -3.888 10.417 -2.33 -1.387 3.717 -2.178 -1.297 3.475 11 C 13 0.4072 0.9133 0.0 0.9133 -0.4072 -0.0 -0.0 -0.0 1.0 -0.0962 0.0294 0.0668 -12.911 3.948 8.963 -4.607 1.409 3.198 -4.307 1.317 2.99 12 C 13 -0.4594 0.8883 0.0 0.0 -0.0 1.0 0.8883 0.4594 0.0 -0.5843 -0.3338 0.9181 -78.413 -44.791 123.204 -27.98 -15.983 43.962 -26.156 -14.941 41.097 13 C 13 0.0 -0.0 1.0 0.9078 0.4193 0.0 -0.4193 0.9078 0.0 -0.016 -0.0074 0.0234 -8.54 -3.924 12.464 -3.047 -1.4 4.448 -2.849 -1.309 4.158 14 H 1 0.9955 -0.0953 -0.0 0.0 -0.0 1.0 0.0953 0.9955 0.0 -0.0127 -0.0098 0.0225 -6.785 -5.215 12.0 -2.421 -1.861 4.282 -2.263 -1.739 4.003 15 H 1 0.9949 0.1008 0.0 -0.0 0.0 1.0 -0.1008 0.9949 -0.0 -0.011 -0.0067 0.0178 -5.885 -3.598 9.483 -2.1 -1.284 3.384 -1.963 -1.2 3.163 16 H 1 -0.0 0.0 1.0 -0.4482 0.8939 -0.0 0.8939 0.4482 0.0 -0.0091 -0.0076 0.0168 -4.881 -4.071 8.952 -1.742 -1.453 3.194 -1.628 -1.358 2.986 17 H 1 -0.0 -2.0E-4 1.0 -0.0812 0.9967 2.0E-4 0.9967 0.0812 0.0 -0.0159 -0.0153 0.0312 -8.464 -8.184 16.649 -3.02 -2.92 5.941 -2.823 -2.73 5.553 18 H 1 -0.0 0.0 1.0 0.9391 -0.3437 0.0 0.3437 0.9391 0.0 -0.014 0.0022 0.0118 -7.463 1.192 6.272 -2.663 0.425 2.238 -2.49 0.397 2.092 19 H 1 -0.0 -0.0 1.0 0.906 0.4232 0.0 -0.4232 0.906 0.0 -0.017 -0.0132 0.0301 -9.05 -7.03 16.079 -3.229 -2.508 5.738 -3.019 -2.345 5.363 20 H 1 -0.9012 0.8423 -0.0001 1.2336 -24.1553 -59.6823 -78.5038 0.2043 0.0000 0.0001 29.9585 -5.5685 -24.3901 0.2043 0.0000 0.0001 -45.7597 3.5214 0.0001 6.7178 -24.2634 -0.0016 -0.3619 -1.4788 -0.0001 0.0010 -1974.1656 -578.2679 -78.0960 -67.3643 0.0026 26.3056 0.0009 -0.0000 -0.0000 -458.3563 -514.9409 -131.8436 -0.0000 -0.0006 0.2543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -553.9336811 3.780087 0. 3.75039 3.795E-9 5.94E-5 15.383229,2.7497846,-18.1330136,11.5992219,0.0878775,-0.0216747 C01 [X(C13H7N1)] -0.473493 0.1065327 -0.0021019 -0.000085300 -0.000125002 -0.000000446 -0.000043051 0.000004593 0.000000810 0.000065725 0.000064112 0.000003490 0.000117244 -0.000111949 0.000003320 0.000096854 0.000089200 0.000000606 -0.000082059 0.000009257 -0.000000943 0.000076420 -0.000112114 0.000000996 -0.000055519 0.000104034 0.000000370 0.000041004 0.000110656 -0.000001905 -0.000055343 -0.000081893 -0.000001180 -0.000035147 -0.000018309 -0.000002018 -0.000070565 -0.000151873 0.000002008 0.000096952 0.000165150 -0.000000932 0.000010428 -0.000005227 0.000000008 0.000030114 0.000016337 0.000000268 -0.000025329 -0.000032263 -0.000000345 0.000010807 -0.000003722 0.000000158 -0.000006505 0.000023515 -0.000000124 0.000013005 0.000017103 0.000000693 0.000006551 0.000020959 -0.000000423 -0.000106286 0.000017435 -0.000004411 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:1.6697,1.6347,-.0019;.9322,.4541,-.001;-.4951,.4918,-.0063;-2.4921,-.6863,-.01;-3.1667,-1.9326,-.0087;-4.5628,-1.9964,-.0137;-5.3406,-.8199,-.0202;-4.6623,.3778,-.0214;-3.2735,.5392,-.0167;-2.5928,1.7628,-.018;-1.1836,1.7673,-.0128;-.4191,2.9608,-.0137;.9503,2.8219,-.0082;2.755,1.6208,.0022;1.4133,-.5188,.0038;-2.5639,-2.8341,-.0036;-5.0579,-2.9626,-.0125;-6.4251,-.8675,-.0241;-3.1478,2.6964,-.0229;-.9035,3.9335,-.0185;-1.1449,-.6822,-.0051; Gaussian 16 GINC-INDIO ZGHIDA acridine-H2.d3.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:1.6697,1.6347,-.0019;.9322,.4541,-.001;-.4951,.4918,-.0063;-2.4921,-.6863,-.01;-3.1667,-1.9326,-.0087;-4.5628,-1.9964,-.0137;-5.3406,-.8199,-.0202;-4.6623,.3778,-.0214;-3.2735,.5392,-.0167;-2.5928,1.7628,-.018;-1.1836,1.7673,-.0128;-.4191,2.9608,-.0137;.9503,2.8219,-.0082;2.755,1.6208,.0022;1.4133,-.5188,.0038;-2.5639,-2.8341,-.0036;-5.0579,-2.9626,-.0125;-6.4251,-.8675,-.0241;-3.1478,2.6964,-.0229;-.9035,3.9335,-.0185;-1.1449,-.6822,-.0051; acridine-H2.d3.q1.m4 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3921 1.3881 1.0854 1.4279 1.0853 1.4495 1.3418 1.4171 1.4534 1.3473 1.3976 1.0845 1.4104 1.0857 1.3764 1.0856 1.3982 1.4001 1.4092 1.0861 1.4173 1.3764 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 3 1 1 1 2 2 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 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 4 116.7925 121.2554 121.9522 120.4742 121.6974 117.8283 119.8747 117.4454 122.6799 119.0545 118.5986 122.3469 121.0408 117.8077 121.1515 120.8546 119.7443 119.401 117.0057 120.9601 122.0341 126.1539 115.8904 118.3929 125.7167 119.2716 120.1866 120.5418 118.1738 118.9977 122.8284 116.8508 120.8794 122.2698 127.0101 119.1348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 20 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 2 2 2 2 13 13 3 3 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 3 15 3 15 12 12 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 1 -0.0005 179.9998 179.9995 -0.0001 -0.0004 179.9996 0.0007 -179.9979 -179.9997 0.0017 179.999 0.0 -0.0025 179.9985 -179.9981 0.0033 0.0012 -179.9988 -179.9992 0.0008 -0.0016 179.9995 179.9988 0.0 179.9984 -0.0021 0.0 179.9997 180.0 -0.0004 -0.0007 179.9996 179.9997 0.0 0.0001 179.9998 0.001 179.9998 0.0009 179.9995 -179.9978 0.0008 0.0003 179.9992 -179.9984 0.0006 -0.0008 -179.9997 -179.9998 0.0014 0.0011 179.9999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01379 0.01408 0.01501 0.01587 0.01694 0.01807 0.01954 0.01987 0.02098 0.02424 0.02498 0.02598 0.02654 0.02757 0.02864 0.03128 0.03172 0.03319 0.10681 0.10833 0.11005 0.11177 0.11597 0.11910 0.12262 0.16376 0.17127 0.18034 0.18511 0.19007 0.19377 0.19982 0.20383 0.21517 0.24643 0.27735 0.29397 0.30144 0.34289 0.35530 0.35829 0.36117 0.36302 0.36356 0.36421 0.36690 0.36777 0.37047 0.40516 0.41273 0.41990 0.43354 0.45531 0.47094 0.48222 0.50049 0.53735 Angle between quadratic step and forces= 26.00 degrees. 1 2 0.00015374 0.00000004 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 2.63067 2.62321 2.05118 2.69825 2.05091 2.73908 2.53569 2.67802 2.74657 2.54594 2.64103 2.04947 2.66518 2.05165 2.60105 2.05140 2.64225 2.64585 2.66306 2.05244 2.67839 2.60096 2.05348 2.03841 2.11631 2.12847 2.10267 2.12402 2.05649 2.09221 2.04981 2.14117 2.07789 2.06994 2.13536 2.11256 2.05613 2.11449 2.10931 2.08993 2.08394 2.04214 2.11115 2.12990 2.20180 2.02267 2.06635 2.19417 2.08168 2.09765 2.10385 2.06252 2.07690 2.14376 2.03943 2.10974 2.13401 2.21674 2.07929 -0.00001 3.14159 3.14158 -0.00000 -0.00001 3.14158 0.00001 -3.14156 -3.14159 0.00003 3.14158 0.00000 -0.00004 3.14157 -3.14156 0.00006 0.00002 -3.14157 -3.14158 0.00001 -0.00003 3.14158 3.14157 -0.00000 3.14156 -0.00004 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14159 -0.00000 0.00000 3.14159 0.00002 3.14159 0.00002 3.14158 -3.14155 0.00001 0.00000 3.14158 -3.14156 0.00001 -0.00001 -3.14159 -3.14159 0.00002 0.00002 3.14159 -0.00006 0.00006 0.00001 -0.00006 -0.00000 -0.00005 -0.00001 -0.00006 0.00008 -0.00011 0.00003 0.00001 -0.00004 -0.00000 0.00005 0.00001 0.00002 -0.00010 -0.00002 0.00001 -0.00004 0.00006 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00004 -0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00005 -0.00007 0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00006 -0.00001 -0.00005 -0.00012 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 -0.00013 0.00018 0.00004 -0.00021 -0.00001 -0.00017 0.00004 -0.00017 0.00037 -0.00029 0.00013 0.00003 -0.00019 -0.00001 0.00016 0.00003 0.00006 -0.00027 -0.00001 0.00002 -0.00015 0.00018 0.00006 0.00029 -0.00019 -0.00010 -0.00002 -0.00033 0.00036 0.00006 0.00006 -0.00012 -0.00005 0.00009 -0.00003 0.00004 0.00034 -0.00038 -0.00003 -0.00010 0.00013 0.00023 0.00013 -0.00036 -0.00027 0.00009 -0.00005 -0.00005 -0.00003 0.00023 -0.00020 0.00015 -0.00009 -0.00006 0.00036 -0.00002 -0.00033 -0.00060 0.00009 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 -0.00000 0.00004 0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 0.00004 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00013 0.00018 0.00004 -0.00021 -0.00001 -0.00017 0.00004 -0.00017 0.00037 -0.00029 0.00013 0.00003 -0.00019 -0.00001 0.00016 0.00003 0.00006 -0.00027 -0.00001 0.00002 -0.00015 0.00018 0.00006 0.00029 -0.00019 -0.00010 -0.00002 -0.00033 0.00036 0.00006 0.00006 -0.00012 -0.00005 0.00009 -0.00003 0.00004 0.00034 -0.00038 -0.00003 -0.00010 0.00013 0.00023 0.00013 -0.00036 -0.00027 0.00009 -0.00005 -0.00005 -0.00003 0.00023 -0.00020 0.00015 -0.00009 -0.00006 0.00036 -0.00002 -0.00033 -0.00060 0.00009 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 -0.00000 0.00004 0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 0.00004 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 2.63054 2.62338 2.05122 2.69805 2.05090 2.73891 2.53573 2.67785 2.74693 2.54566 2.64116 2.04951 2.66499 2.05164 2.60121 2.05143 2.64232 2.64558 2.66305 2.05246 2.67824 2.60115 2.05354 2.03870 2.11612 2.12836 2.10265 2.12369 2.05685 2.09227 2.04987 2.14105 2.07784 2.07002 2.13533 2.11260 2.05648 2.11411 2.10928 2.08983 2.08407 2.04237 2.11128 2.12953 2.20153 2.02276 2.06630 2.19412 2.08165 2.09788 2.10366 2.06267 2.07681 2.14370 2.03979 2.10972 2.13368 2.21615 2.07938 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 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000030 0.000507 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.138886e-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 5 6 6 7 7 8 9 10 10 11 12 12 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3921 1.3881 1.0854 1.4279 1.0853 1.4495 1.3418 1.4171 1.4534 1.3473 1.3976 1.0845 1.4104 1.0857 1.3764 1.0856 1.3982 1.4001 1.4092 1.0861 1.4173 1.3764 1.0867 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 3 1 1 1 2 2 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 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 4 116.7925 121.2554 121.9522 120.4742 121.6974 117.8283 119.8747 117.4454 122.6799 119.0545 118.5986 122.3469 121.0408 117.8077 121.1515 120.8546 119.7443 119.401 117.0057 120.9601 122.0341 126.1539 115.8904 118.3929 125.7167 119.2716 120.1866 120.5418 118.1738 118.9977 122.8284 116.8508 120.8794 122.2698 127.0101 119.1348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 2 2 2 2 13 13 3 3 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 3 15 3 15 12 12 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 -0.0005 179.9998 -180.0005 -0.0001 -0.0004 179.9996 0.0007 180.0021 -179.9997 0.0017 179.999 0.0 -0.0025 179.9985 180.0019 0.0033 0.0012 -179.9988 180.0008 0.0008 -0.0016 179.9995 179.9988 0.0 179.9984 -0.0021 0.0 179.9997 180.0 -0.0004 -0.0007 179.9996 179.9997 0.0 0.0001 179.9998 0.001 -180.0002 0.0009 -180.0005 -179.9978 0.0008 0.0003 179.9992 180.0016 0.0006 -0.0008 180.0003 -179.9998 0.0014 0.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 743.8531221577 21 21 21 1.00e+00 60 F 0.000000 1.392090 0.000000 2.448022 1.427854 0.000000 4.765292 3.609223 2.318599 0.000000 6.009709 4.743114 3.607628 1.417146 0.000000 7.213131 6.016637 4.768342 2.450319 1.397573 0.000000 7.427656 6.400904 5.019902 2.851639 2.442145 1.410352 0.000000 6.455610 5.595090 4.168776 2.417059 2.752245 2.376251 1.376418 0.000000 5.063130 4.206565 2.778753 1.453420 2.474125 2.844582 2.473929 1.398219 0.000000 4.264472 3.760162 2.452694 2.451142 3.739660 4.244056 3.771018 2.490194 1.400124 0.000000 2.856407 2.490277 1.449461 2.780727 4.197856 5.058102 4.896376 3.745984 2.423998 1.409229 0.000000 2.474171 2.847775 2.470148 4.195082 5.612000 6.460955 6.206062 4.967612 3.743199 2.482022 1.417344 0.000000 1.388140 2.367902 2.741959 4.915000 6.289216 7.321847 7.268959 6.121674 4.801088 3.698000 2.380228 1.376371 0.000000 1.085437 2.164276 3.440696 5.731985 6.906073 8.163042 8.455604 7.520842 6.124796 5.349781 3.941400 3.445396 2.167919 0.000000 2.168746 1.085295 2.159503 3.909007 4.793235 6.156059 6.760632 6.141445 4.804718 4.610284 3.459819 3.932584 3.372618 2.525527 0.000000 6.155843 4.799490 3.916874 2.149071 1.084535 2.167393 3.430389 3.836694 3.447219 4.597036 4.804050 6.179136 6.658832 6.938158 4.602053 0.000000 8.148376 6.896000 5.722911 3.429977 2.153489 1.085689 2.161297 3.363747 3.930267 5.329708 6.114104 7.523639 8.340145 9.058132 6.917243 2.497291 0.000000 8.472752 7.475099 6.083796 3.937189 3.428120 2.177786 1.085554 2.158251 3.451331 4.648077 5.866482 7.122365 8.246671 9.511441 7.846186 4.333275 2.501836 0.000000 4.933087 4.655595 3.449164 3.445656 4.629035 4.901479 4.144032 2.769459 2.160837 1.086103 2.172812 2.741468 4.099953 6.000031 5.580408 5.561309 5.972692 4.841709 0.000000 3.450501 3.934021 3.465806 4.885259 6.287484 6.968010 6.502468 5.174103 4.139735 2.750557 2.184173 1.086656 2.161548 4.328269 5.019023 6.968329 8.050738 7.316873 2.562582 0.000000 3.645560 2.367571 1.341829 1.347256 2.377227 3.661874 4.198016 3.673726 2.454160 2.841582 2.449847 3.714601 4.082672 4.529171 2.563381 2.577694 4.528999 5.283517 3.927684 4.621989 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:3.6361,-.7478,0;2.4028,-1.3933,0;1.1905,-.6388,0;-1.128,-.645,0;-2.3403,-1.3789,0;-3.577,-.7278,0;-3.6529,.6805,0;-2.462,1.3706,0;-1.1822,.8074,0;.0238,1.5186,0;1.2418,.8098,0;2.5049,1.4526,0;3.616,.6402,0;4.5654,-1.3088,0;2.3257,-2.4759,-.0001;-2.2763,-2.4616,0;-4.4928,-1.311,0;-4.6125,1.188,-.0001;.0173,2.6047,0;2.579,2.5368,0;.0362,-1.3229,0; 2.2385470 0.4767791 0.3930624 1 -553.933681144 3.7801 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= 2.84D+03 4.24D+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= 4.03D+02 4.52D+00. 63 vectors produced by pass 2 Test12= 2.75D-14 1.52D-09 XBig12= 1.85D+01 1.19D+00. 63 vectors produced by pass 3 Test12= 2.75D-14 1.52D-09 XBig12= 2.18D-01 1.04D-01. 63 vectors produced by pass 4 Test12= 2.75D-14 1.52D-09 XBig12= 1.76D-03 4.49D-03. 63 vectors produced by pass 5 Test12= 2.75D-14 1.52D-09 XBig12= 9.89D-06 3.17D-04. 59 vectors produced by pass 6 Test12= 2.75D-14 1.52D-09 XBig12= 3.12D-08 1.66D-05. 28 vectors produced by pass 7 Test12= 2.75D-14 1.52D-09 XBig12= 8.19D-11 7.82D-07. 3 vectors produced by pass 8 Test12= 2.75D-14 1.52D-09 XBig12= 2.16D-13 3.46D-08. 2 vectors produced by pass 9 Test12= 2.75D-14 1.52D-09 XBig12= 8.96D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 470 with 66 vectors. Isotropic polarizability for W= 0.000000 171.65 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -553.9336811 3.780087 0. 3.75039 2.16E-9 5.941E-5 0.1559665 0.1653212 15.3832167,2.7497927,-18.1330094,11.5992218,0.0878775,-0.0216747 C01 [X(C13H7N1)] -0.4734948 0.1065312 -0.0021019 0.3477634 0.0299394 0.0013021 0.5992678 0.0778845 0.001872 -0.0004508 -0.0002199 -0.0304554 0.1704337 0.1726928 0.0001871 -0.3827895 0.1200406 -0.001853 0.0019042 0.0001918 -0.0244061 -0.6322309 -0.4525213 -0.0013747 -0.7605107 -0.423072 -0.0011393 -0.0003923 0.0000167 0.117695 -0.9162742 -0.7060375 -0.0016099 -0.4167672 -0.073281 -0.000973 -0.002499 -0.0020367 0.1102601 -0.1766484 -0.4653388 0.0008452 0.1308061 0.1990486 -0.0001789 -0.0010189 -0.0023972 -0.0141935 0.6804813 0.674159 0.0004715 -0.0540305 0.1123555 -0.0005868 0.0027463 0.0021216 -0.0127545 0.3393788 0.0438606 0.0012143 0.8001268 0.2528572 0.0021002 -0.0011229 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0.1188704 0.0000316 -0.0000835 0.0000882 0.1340456 0.0729553 -0.0077732 -0.0001491 0.0023263 0.0589635 0.0001958 -0.0001799 0.0001649 0.1198676 0.0655352 0.0519898 -0.000377 0.0398363 0.1212738 0.0001571 -0.0003372 0.000198 0.1242853 0.9849331 0.8312955 0.0018576 0.8079837 0.2207139 0.0016405 0.0019155 0.0017202 -0.2139254 280.0546938|85.6676849|191.0705823|0.6077617|-0.1391337|43.8126592 -0.000085288 -0.000124997 -0.000000447 -0.000043101 0.000004509 0.000000810 0.000065730 0.000064127 0.000003490 0.000117217 -0.000112012 0.000003319 0.000096882 0.000089252 0.000000606 -0.000082009 0.000009253 -0.000000943 0.000076413 -0.000112126 0.000000995 -0.000055529 0.000104045 0.000000371 0.000041061 0.000110631 -0.000001905 -0.000055360 -0.000081919 -0.000001180 -0.000035124 -0.000018323 -0.000002018 -0.000070577 -0.000151886 0.000002008 0.000096932 0.000165225 -0.000000932 0.000010483 -0.000005226 0.000000008 0.000030124 0.000016340 0.000000268 -0.000025352 -0.000032239 -0.000000345 0.000010806 -0.000003711 0.000000158 -0.000006502 0.000023518 -0.000000124 0.000012997 0.000017118 0.000000694 0.000006551 0.000020962 -0.000000423 -0.000106352 0.000017455 -0.000004411 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:1.6697,1.6347,-.0019;.9322,.4541,-.001;-.4951,.4918,-.0063;-2.4921,-.6863,-.01;-3.1667,-1.9326,-.0087;-4.5628,-1.9964,-.0137;-5.3406,-.8199,-.0202;-4.6623,.3778,-.0214;-3.2735,.5392,-.0167;-2.5928,1.7628,-.018;-1.1836,1.7673,-.0128;-.4191,2.9608,-.0137;.9503,2.8219,-.0082;2.755,1.6208,.0022;1.4133,-.5188,.0038;-2.5639,-2.8341,-.0036;-5.0579,-2.9626,-.0125;-6.4251,-.8675,-.0241;-3.1478,2.6964,-.0229;-.9035,3.9335,-.0185;-1.1449,-.6822,-.0051; Gaussian 16 30-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:1.6697,1.6347,-.0019;.9322,.4541,-.001;-.4951,.4918,-.0063;-2.4921,-.6863,-.01;-3.1667,-1.9326,-.0087;-4.5628,-1.9964,-.0137;-5.3406,-.8199,-.0202;-4.6623,.3778,-.0214;-3.2735,.5392,-.0167;-2.5928,1.7628,-.018;-1.1836,1.7673,-.0128;-.4191,2.9608,-.0137;.9503,2.8219,-.0082;2.755,1.6208,.0022;1.4133,-.5188,.0038;-2.5639,-2.8341,-.0036;-5.0579,-2.9626,-.0125;-6.4251,-.8675,-.0241;-3.1478,2.6964,-.0229;-.9035,3.9335,-.0185;-1.1449,-.6822,-.0051; chk=acridine-H2.d3.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.d3.q1.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.d3.q1.m4.chk" Charge = 1 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 47 44 743.8531221577 21 21 21 1.00e+00 60 F 0.000000 1.392090 0.000000 2.448022 1.427854 0.000000 4.765292 3.609223 2.318599 0.000000 6.009709 4.743114 3.607628 1.417146 0.000000 7.213131 6.016637 4.768342 2.450319 1.397573 0.000000 7.427656 6.400904 5.019902 2.851639 2.442145 1.410352 0.000000 6.455610 5.595090 4.168776 2.417059 2.752245 2.376251 1.376418 0.000000 5.063130 4.206565 2.778753 1.453420 2.474125 2.844582 2.473929 1.398219 0.000000 4.264472 3.760162 2.452694 2.451142 3.739660 4.244056 3.771018 2.490194 1.400124 0.000000 2.856407 2.490277 1.449461 2.780727 4.197856 5.058102 4.896376 3.745984 2.423998 1.409229 0.000000 2.474171 2.847775 2.470148 4.195082 5.612000 6.460955 6.206062 4.967612 3.743199 2.482022 1.417344 0.000000 1.388140 2.367902 2.741959 4.915000 6.289216 7.321847 7.268959 6.121674 4.801088 3.698000 2.380228 1.376371 0.000000 1.085437 2.164276 3.440696 5.731985 6.906073 8.163042 8.455604 7.520842 6.124796 5.349781 3.941400 3.445396 2.167919 0.000000 2.168746 1.085295 2.159503 3.909007 4.793235 6.156059 6.760632 6.141445 4.804718 4.610284 3.459819 3.932584 3.372618 2.525527 0.000000 6.155843 4.799490 3.916874 2.149071 1.084535 2.167393 3.430389 3.836694 3.447219 4.597036 4.804050 6.179136 6.658832 6.938158 4.602053 0.000000 8.148376 6.896000 5.722911 3.429977 2.153489 1.085689 2.161297 3.363747 3.930267 5.329708 6.114104 7.523639 8.340145 9.058132 6.917243 2.497291 0.000000 8.472752 7.475099 6.083796 3.937189 3.428120 2.177786 1.085554 2.158251 3.451331 4.648077 5.866482 7.122365 8.246671 9.511441 7.846186 4.333275 2.501836 0.000000 4.933087 4.655595 3.449164 3.445656 4.629035 4.901479 4.144032 2.769459 2.160837 1.086103 2.172812 2.741468 4.099953 6.000031 5.580408 5.561309 5.972692 4.841709 0.000000 3.450501 3.934021 3.465806 4.885259 6.287484 6.968010 6.502468 5.174103 4.139735 2.750557 2.184173 1.086656 2.161548 4.328269 5.019023 6.968329 8.050738 7.316873 2.562582 0.000000 3.645560 2.367571 1.341829 1.347256 2.377227 3.661874 4.198016 3.673726 2.454160 2.841582 2.449847 3.714601 4.082672 4.529171 2.563381 2.577694 4.528999 5.283517 3.927684 4.621989 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:3.6361,-.7478,0;2.4028,-1.3933,0;1.1905,-.6388,0;-1.128,-.645,0;-2.3403,-1.3789,0;-3.577,-.7278,0;-3.6529,.6805,0;-2.462,1.3706,0;-1.1822,.8074,0;.0238,1.5186,0;1.2418,.8098,0;2.5049,1.4526,0;3.616,.6402,0;4.5654,-1.3088,0;2.3257,-2.4759,-.0001;-2.2763,-2.4616,0;-4.4928,-1.311,0;-4.6125,1.188,-.0001;.0173,2.6047,0;2.579,2.5368,0;.0362,-1.3229,0; 2.2385470 0.4767791 0.3930624 16 -554.084626831 3.7801 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 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0.3049 0.9524 0.0 -0.0959 -0.0129 0.1088 -12.868 -1.731 14.599 -4.592 -0.618 5.209 -4.292 -0.577 4.87 1 C 13 -0.5281 0.8492 0.0 0.8492 0.5281 -0.0 0.0 -0.0 1.0 -0.1459 -0.0402 0.1861 -19.575 -5.398 24.973 -6.985 -1.926 8.911 -6.529 -1.801 8.33 2 C 13 0.0 -0.0 1.0 -0.3089 0.9511 0.0 0.9511 0.3089 -0.0 -0.0949 0.0309 0.064 -12.737 4.144 8.593 -4.545 1.479 3.066 -4.248 1.382 2.866 3 C 13 -0.0 0.0 1.0 0.9908 0.135 0.0 -0.135 0.9908 -0.0 -0.1159 0.0093 0.1066 -15.554 1.248 14.305 -5.55 0.445 5.104 -5.188 0.416 4.772 4 C 13 0.9735 0.2288 0.0 -0.2288 0.9735 -0.0 -0.0 0.0 1.0 -0.1068 -0.0973 0.2041 -14.329 -13.056 27.385 -5.113 -4.659 9.772 -4.78 -4.355 9.135 5 C 13 0.9981 -0.0617 0.0 0.0 2.0E-4 1.0 0.0617 0.9981 -2.0E-4 -0.066 0.027 0.039 -8.852 3.623 5.229 -3.159 1.293 1.866 -2.953 1.209 1.744 6 C 13 0.7279 -0.6857 -0.0 0.0 -0.0 1.0 0.6857 0.7279 -0.0 -0.0515 -0.022 0.0734 -6.906 -2.946 9.852 -2.464 -1.051 3.515 -2.303 -0.983 3.286 7 C 13 0.9987 0.0507 0.0 -0.0 0.0 1.0 -0.0507 0.9987 -0.0 -0.6711 -0.2615 0.9326 -90.062 -35.089 125.151 -32.136 -12.521 44.657 -30.041 -11.704 41.746 8 C 13 -0.0 0.0 1.0 0.5605 0.8282 0.0 0.8282 -0.5605 0.0 -0.1239 -0.0066 0.1305 -16.621 -0.886 17.507 -5.931 -0.316 6.247 -5.544 -0.296 5.84 9 C 13 0.0928 0.9957 -0.0 0.9957 -0.0928 0.0 -0.0 0.0 1.0 -0.1285 -0.0671 0.1957 -17.247 -9.008 26.255 -6.154 -3.214 9.369 -5.753 -3.005 8.758 10 C 13 -0.0 1.0E-4 1.0 -0.3233 0.9463 -1.0E-4 0.9463 0.3233 -0.0 -0.0502 -0.0319 0.0821 -6.737 -4.282 11.02 -2.404 -1.528 3.932 -2.247 -1.428 3.676 11 C 13 0.3903 0.9207 0.0 0.9207 -0.3903 -0.0 -0.0 -0.0 1.0 -0.1032 0.0264 0.0768 -13.844 3.541 10.303 -4.94 1.263 3.676 -4.618 1.181 3.437 12 C 13 -0.4596 0.8881 0.0 0.0 -0.0 1.0 0.8881 0.4596 0.0 -0.6374 -0.3716 1.009 -85.528 -49.866 135.394 -30.519 -17.794 48.312 -28.529 -16.634 45.163 13 C 13 0.0 -0.0 1.0 0.9044 0.4268 0.0 -0.4268 0.9044 0.0 -0.0156 -0.0082 0.0238 -8.303 -4.399 12.703 -2.963 -1.57 4.533 -2.77 -1.468 4.237 14 H 1 0.9961 -0.0883 -0.0 0.0 -0.0 1.0 0.0883 0.9961 0.0 -0.0129 -0.0093 0.0222 -6.903 -4.956 11.859 -2.463 -1.768 4.232 -2.303 -1.653 3.956 15 H 1 0.9947 0.1025 0.0 -0.0 0.0 1.0 -0.1025 0.9947 -0.0 -0.0114 -0.0063 0.0177 -6.079 -3.365 9.444 -2.169 -1.201 3.37 -2.028 -1.122 3.15 16 H 1 -0.0 0.0 1.0 -0.4356 0.9001 -1.0E-4 0.9001 0.4356 0.0 -0.0088 -0.0077 0.0165 -4.693 -4.086 8.779 -1.675 -1.458 3.132 -1.565 -1.363 2.928 17 H 1 -0.0733 0.9973 -1.0E-4 -0.0 1.0E-4 1.0 0.9973 0.0733 0.0 -0.0163 -0.0153 0.0316 -8.696 -8.142 16.838 -3.103 -2.905 6.008 -2.901 -2.716 5.617 18 H 1 -0.0 0.0 1.0 0.9446 -0.3282 0.0 0.3282 0.9446 -0.0 -0.0135 0.0021 0.0114 -7.221 1.135 6.086 -2.577 0.405 2.172 -2.409 0.379 2.03 19 H 1 -0.0 -0.0 1.0 0.908 0.4189 0.0 -0.4189 0.908 0.0 -0.0163 -0.0143 0.0306 -8.67 -7.648 16.319 -3.094 -2.729 5.823 -2.892 -2.551 5.443 20 H 1 -0.9050 0.8166 -0.0001 1.2189 -24.7021 -60.7728 -80.0075 0.1778 0.0000 0.0001 30.4587 -5.6120 -24.8467 0.1778 0.0000 0.0001 -47.8049 3.4282 0.0001 7.1718 -25.7088 -0.0016 -0.4682 -1.5843 -0.0001 0.0010 -2007.6455 -593.8099 -87.1105 -71.7177 0.0028 28.2564 0.0009 -0.0000 -0.0000 -467.2566 -527.9714 -136.9285 -0.0001 -0.0006 0.3404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-INDIO ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.d3.q1.m4 1 4 Version=EM64L-G16RevB.01 State=4-A HF=-554.0846268 S2=3.780125 S2-1=0. S2A=3.750396 RMSD=6.759e-09 Dipole=-0.46963,0.0970638,-0.002058 Quadrupole=15.6688601,2.8036336,-18.4724937,11.7659609,0.0896753,-0.0222759 PG=C01 [X(C13H7N1)] 0 1.6696941331 1.6347497504 -0.0018869949 0 0.9322005699 0.4540651796 -0.0009649473 0 -0.4951439606 0.491829555 -0.0063263508 0 -2.4921256251 -0.6862847527 -0.0100341261 0 -3.1667021687 -1.9325782762 -0.0086678842 0 -4.5628093852 -1.9963676027 -0.0136553292 0 -5.3406144055 -0.8199029121 -0.0201998729 0 -4.6623324301 0.3777855858 -0.0213870985 0 -3.2734728152 0.5392284387 -0.0167176707 0 -2.5928255445 1.7627750246 -0.0179811366 0 -1.1836135791 1.7673317248 -0.0127955531 0 -0.4190821234 2.9607951968 -0.0136727471 0 0.9502508463 2.8218871422 -0.008194644 0 2.7550343988 1.6208368822 0.0021517982 0 1.4132658085 -0.5187757313 0.003801842 0 -2.5639051873 -2.8341472146 -0.0036272873 0 -5.0578738447 -2.962612685 -0.0124977075 0 -6.4251192684 -0.8674541758 -0.0240867516 0 -3.1477544046 2.6963960957 -0.0229310443 0 -0.903548609 3.9334676057 -0.018451847 0 -1.1448850552 -0.6821972611 -0.0050586472