Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H2+.d2.q1.m3 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 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 0 3 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;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2+.d2.q0.m3.gjf-174754/Gau-16520.inp" -scrdir="/temporal/zghida/acridine-H2+.d2.q0.m3.gjf-174754/" chk=acridine-H+2.d2.q0.m3.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+.d2.q1.m3 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 13 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 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 1 1 12 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 13 13 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 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 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 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 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 10 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 13 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -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 179.9107 -0.0166 -179.9366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 441 245 737.4120771859 21 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01687 0.01691 0.01697 0.01744 0.01799 0.01828 0.01936 0.01939 0.01995 0.02004 0.02007 0.02100 0.02116 0.02117 0.02181 0.02182 0.02319 0.02322 0.15418 0.16000 0.16000 0.16000 0.16000 0.16002 0.16042 0.18932 0.22086 0.22224 0.23401 0.23509 0.24572 0.24890 0.25000 0.26348 0.33569 0.33631 0.33655 0.33682 0.33682 0.33718 0.33942 0.35239 0.35738 0.38898 0.39708 0.40234 0.40682 0.41148 0.41337 0.42554 0.44872 0.45768 0.48122 0.50046 0.50642 0.51393 0.52751 -2.71703482e-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 2.58921 2.71479 2.05353 2.70558 2.04922 2.75238 2.53377 2.70559 2.75238 2.53376 2.58921 2.04922 2.71479 2.05353 2.55554 2.05195 2.66021 2.64164 2.64164 2.05023 2.66021 2.55554 2.05195 2.11329 2.09650 2.07340 2.11485 2.12339 2.04495 2.06902 2.07833 2.13583 2.06902 2.07833 2.13583 2.11485 2.04494 2.12339 2.11329 2.09650 2.07339 2.04233 2.09992 2.14093 2.20176 2.02511 2.06407 2.19400 2.08537 2.09891 2.09891 2.06407 2.02511 2.19400 2.20176 2.04233 2.09993 2.14093 2.08119 0.00002 3.14158 3.14158 -0.00004 -0.00004 3.14155 3.14158 -0.00001 0.00001 3.14155 -3.14155 -0.00001 3.14156 -0.00003 0.00003 -3.14156 3.14158 -0.00007 0.00005 3.14156 -3.14151 0.00000 -0.00002 -3.14158 3.14154 -0.00002 -3.14156 0.00006 -0.00007 3.14153 -3.14158 0.00002 0.00006 -3.14154 -3.14154 0.00005 -0.00002 3.14157 0.00001 3.14156 -0.00002 3.14156 -3.14158 0.00000 0.00002 -3.14158 -3.14157 0.00003 0.00001 -3.14158 0.00002 -3.14157 0.00012 -0.00020 0.00001 -0.00021 0.00001 0.00029 0.00022 -0.00021 0.00029 0.00022 0.00012 0.00001 -0.00021 0.00001 0.00019 0.00007 0.00017 -0.00004 -0.00004 0.00004 0.00017 0.00019 0.00007 -0.00001 0.00001 -0.00000 0.00013 -0.00005 -0.00008 -0.00007 0.00018 -0.00011 -0.00007 0.00018 -0.00011 0.00013 -0.00008 -0.00005 -0.00001 0.00001 -0.00000 0.00005 -0.00004 -0.00001 -0.00008 -0.00002 -0.00007 0.00010 0.00024 -0.00012 -0.00012 -0.00007 -0.00002 0.00010 -0.00008 0.00005 -0.00004 -0.00001 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 0.00016 0.00006 -0.00004 0.00014 0.00047 -0.00005 -0.00005 0.00047 -0.00005 -0.00012 0.00014 0.00016 0.00006 -0.00008 0.00002 -0.00037 -0.00012 -0.00012 0.00014 -0.00037 -0.00008 0.00002 -0.00000 -0.00016 0.00016 0.00005 0.00008 -0.00013 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00002 0.00005 -0.00013 0.00008 -0.00000 -0.00016 0.00016 -0.00009 0.00009 -0.00000 0.00022 -0.00011 -0.00009 0.00020 0.00017 -0.00008 -0.00009 -0.00009 -0.00011 0.00020 0.00022 -0.00009 0.00009 0.00000 0.00004 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00029 -0.00060 -0.00001 -0.00054 -0.00006 0.00049 0.00047 -0.00054 0.00049 0.00048 0.00029 -0.00006 -0.00061 -0.00001 0.00041 0.00018 0.00065 -0.00005 -0.00005 0.00003 0.00065 0.00041 0.00018 -0.00014 0.00020 -0.00006 0.00048 -0.00019 -0.00029 -0.00028 0.00060 -0.00032 -0.00028 0.00060 -0.00032 0.00048 -0.00029 -0.00019 -0.00014 0.00020 -0.00006 0.00023 -0.00025 0.00002 -0.00033 0.00004 -0.00036 0.00032 0.00086 -0.00043 -0.00043 -0.00036 0.00004 0.00032 -0.00033 0.00023 -0.00025 0.00002 0.00049 -0.00002 0.00002 0.00001 0.00005 0.00004 0.00004 0.00001 0.00001 -0.00003 0.00007 -0.00007 0.00004 0.00005 0.00006 -0.00005 -0.00005 0.00000 0.00011 -0.00007 0.00003 -0.00011 -0.00001 0.00003 -0.00001 0.00007 0.00004 -0.00005 -0.00010 0.00009 0.00008 -0.00002 -0.00003 -0.00006 -0.00004 -0.00005 -0.00003 0.00002 0.00000 -0.00000 0.00004 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00017 -0.00044 0.00004 -0.00058 0.00008 0.00096 0.00043 -0.00058 0.00096 0.00043 0.00017 0.00007 -0.00044 0.00004 0.00034 0.00020 0.00028 -0.00017 -0.00017 0.00017 0.00028 0.00033 0.00020 -0.00014 0.00004 0.00010 0.00053 -0.00011 -0.00042 -0.00035 0.00069 -0.00034 -0.00035 0.00069 -0.00034 0.00053 -0.00042 -0.00011 -0.00014 0.00004 0.00010 0.00014 -0.00016 0.00002 -0.00011 -0.00007 -0.00044 0.00052 0.00103 -0.00052 -0.00052 -0.00044 -0.00007 0.00051 -0.00011 0.00014 -0.00016 0.00002 0.00054 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00004 0.00001 0.00001 -0.00003 0.00007 -0.00005 0.00004 0.00003 0.00004 -0.00007 -0.00006 0.00002 0.00011 -0.00004 0.00005 -0.00008 0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00005 -0.00009 0.00007 0.00006 -0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00004 0.00003 0.00001 -0.00000 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 2.58938 2.71435 2.05358 2.70500 2.04929 2.75333 2.53419 2.70500 2.75334 2.53419 2.58938 2.04929 2.71435 2.05358 2.55587 2.05215 2.66049 2.64147 2.64147 2.05040 2.66049 2.55587 2.05215 2.11315 2.09654 2.07349 2.11538 2.12328 2.04452 2.06867 2.07902 2.13549 2.06867 2.07902 2.13549 2.11538 2.04452 2.12328 2.11315 2.09654 2.07349 2.04247 2.09976 2.14095 2.20165 2.02504 2.06363 2.19451 2.08640 2.09839 2.09839 2.06363 2.02504 2.19451 2.20165 2.04247 2.09976 2.14095 2.08172 0.00000 3.14159 -3.14159 -0.00000 0.00001 3.14159 -3.14159 -0.00000 -0.00001 -3.14157 3.14159 0.00003 -3.14159 0.00001 -0.00003 3.14157 -3.14159 0.00004 0.00001 -3.14158 -3.14159 0.00001 -0.00001 3.14159 3.14158 -0.00000 3.14157 -0.00003 -0.00000 3.14159 3.14159 -0.00001 -0.00001 -3.14158 3.14159 0.00001 0.00001 3.14158 0.00001 3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00001 3.14159 -3.14158 0.00000 -0.00000 -3.14159 -0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000090 0.001184 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.358536e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3702 1.4366 1.0867 1.4317 1.0844 1.4565 1.3408 1.4317 1.4565 1.3408 1.3701 1.0844 1.4366 1.0867 1.3523 1.0858 1.4077 1.3979 1.3979 1.0849 1.4077 1.3523 1.0858 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001 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 1 1 12 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 13 13 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 12 20 20 4 121.0828 120.1204 118.7968 121.1721 121.6611 117.1668 118.5464 119.0793 122.3743 118.5463 119.0795 122.3743 121.1722 117.1666 121.6612 121.0828 120.1207 118.7965 117.0169 120.3168 122.6663 126.1515 116.0304 118.2628 125.7069 119.4828 120.2588 120.2585 118.2628 116.0303 125.707 126.1514 117.017 120.3169 122.6661 119.2431 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 10 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 13 1 0.0011 179.9992 -180.0005 -0.0024 -0.002 179.9977 -180.0005 -0.0007 0.0008 -180.0025 180.0026 -0.0007 -180.0017 -0.0017 0.0018 180.0018 -180.0006 -0.004 0.0029 -180.0018 -179.9953 0.0 -0.001 180.0008 179.9972 -0.0011 180.0018 0.0037 -0.0041 179.9963 180.0008 0.0012 0.0032 -179.9968 180.0029 0.0028 -0.0014 179.9987 0.0003 179.9984 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-1.0E-4 -0.0526 0.0022 0.0503 -7.054 0.299 6.754 -2.517 0.107 2.41 -2.353 0.1 2.253 1 C 13 -0.0 0.0 1.0 1.0 -1.0E-4 0.0 1.0E-4 1.0 -0.0 -0.0671 0.0291 0.038 -9.0 3.907 5.094 -3.212 1.394 1.818 -3.002 1.303 1.699 2 C 13 0.9974 -0.0724 0.0 -0.0 -0.0 1.0 0.0724 0.9974 0.0 -0.042 -0.0178 0.0598 -5.632 -2.395 8.027 -2.01 -0.855 2.864 -1.879 -0.799 2.678 3 C 13 0.9974 0.0724 0.0 -0.0 -0.0 1.0 -0.0724 0.9974 0.0 -0.042 -0.0178 0.0598 -5.632 -2.395 8.027 -2.01 -0.855 2.864 -1.879 -0.799 2.678 4 C 13 0.0 -0.0 1.0 1.0 1.0E-4 -0.0 -1.0E-4 1.0 0.0 -0.0671 0.0291 0.038 -9.0 3.907 5.094 -3.212 1.394 1.818 -3.002 1.303 1.699 5 C 13 0.9965 -0.083 -1.0E-4 1.0E-4 0.0 1.0 0.083 0.9965 -0.0 -0.0526 0.0022 0.0503 -7.054 0.299 6.754 -2.517 0.107 2.41 -2.353 0.1 2.253 6 C 13 -0.0 0.0 1.0 -0.6815 0.7318 -0.0 0.7318 0.6815 -0.0 -0.1313 0.0034 0.1279 -17.617 0.451 17.166 -6.286 0.161 6.125 -5.876 0.151 5.726 7 C 13 0.9993 0.0385 -0.0 0.0 0.0 1.0 -0.0385 0.9993 -0.0 -0.5248 -0.3691 0.8939 -70.424 -49.528 119.952 -25.129 -17.673 42.802 -23.491 -16.521 40.012 8 C 13 0.0 -0.0 1.0 0.6049 0.7963 0.0 0.7963 -0.6049 -0.0 -0.0951 -0.0189 0.114 -12.762 -2.53 15.292 -4.554 -0.903 5.457 -4.257 -0.844 5.101 9 C 13 0.0 1.0 0.0 1.0E-4 -0.0 1.0 1.0 -0.0 -1.0E-4 -0.0529 0.0211 0.0318 -7.105 2.833 4.272 -2.535 1.011 1.524 -2.37 0.945 1.425 10 C 13 0.0 -0.0 1.0 -0.6049 0.7963 0.0 0.7963 0.6049 0.0 -0.0951 -0.0189 0.114 -12.762 -2.53 15.292 -4.554 -0.903 5.457 -4.257 -0.844 5.101 11 C 13 0.9993 -0.0385 0.0 -0.0 0.0 1.0 0.0385 0.9993 -0.0 -0.5248 -0.3691 0.8939 -70.424 -49.528 119.952 -25.129 -17.673 42.802 -23.491 -16.521 40.012 12 C 13 0.0 0.0 1.0 0.6815 0.7318 -0.0 0.7318 -0.6815 -0.0 -0.1313 0.0034 0.1279 -17.617 0.451 17.166 -6.286 0.161 6.125 -5.876 0.151 5.726 13 C 13 2.0E-4 2.0E-4 1.0 0.6328 0.7743 -3.0E-4 0.7743 -0.6328 0.0 -0.006 -0.0056 0.0116 -3.197 -2.998 6.195 -1.141 -1.07 2.211 -1.066 -1.0 2.067 14 H 1 -0.0 -0.0 1.0 0.3576 0.9339 0.0 0.9339 -0.3576 0.0 -0.0037 4.0E-4 0.0033 -1.985 0.208 1.776 -0.708 0.074 0.634 -0.662 0.069 0.593 15 H 1 0.0 -1.0E-4 1.0 -0.3576 0.9339 1.0E-4 0.9339 0.3576 -0.0 -0.0037 4.0E-4 0.0033 -1.985 0.208 1.776 -0.708 0.074 0.634 -0.662 0.069 0.593 16 H 1 1.0E-4 -0.0 1.0 -0.6328 0.7743 0.0 0.7743 0.6328 -0.0 -0.006 -0.0056 0.0116 -3.197 -2.998 6.195 -1.141 -1.07 2.211 -1.066 -1.0 2.067 17 H 1 -0.0 1.0E-4 1.0 -0.2816 0.9595 -1.0E-4 0.9595 0.2816 -0.0 -0.0132 -0.0108 0.0239 -7.029 -5.742 12.771 -2.508 -2.049 4.557 -2.345 -1.915 4.26 18 H 1 0.0 -1.0E-4 1.0 -0.0 1.0 1.0E-4 1.0 0.0 -0.0 -0.0162 -0.0042 0.0204 -8.646 -2.227 10.873 -3.085 -0.795 3.88 -2.884 -0.743 3.627 19 H 1 0.0 1.0E-4 1.0 0.2816 0.9595 -1.0E-4 0.9595 -0.2816 -0.0 -0.0132 -0.0108 0.0239 -7.029 -5.742 12.771 -2.508 -2.049 4.557 -2.345 -1.915 4.26 20 H 1 0.0000 -0.2954 -0.0000 0.2954 -62.4583 -76.5968 -82.2764 -0.0000 -0.0002 -0.0001 11.3188 -2.8196 -8.4992 -0.0000 -0.0002 -0.0001 0.0002 6.2946 -0.0000 -0.0001 14.0269 -0.0010 -0.0000 1.7958 -0.0004 -0.0001 -2551.9022 -661.4809 -83.8980 -0.0002 -0.0049 -0.0000 -0.0002 -0.0002 -0.0001 -579.0724 -561.0937 -136.1558 -0.0031 -0.0001 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -554.2073337 2.029462 0. 2.000413 5.73E-9 1.852E-4 5.7154618,0.6033949,-6.3188567,4.592414,0.0312803,-0.0024419 C01 [X(C13H7N1)] -0.0588886 0.1001725 -0.0005054 0.000053567 0.000249655 0.000002428 -0.000327947 0.000133002 -0.000003528 0.000584052 -0.000308068 -0.000003470 -0.000016646 -0.000659680 0.000001093 0.000044901 0.000351151 -0.000007648 -0.000246502 0.000075890 0.000001909 0.000164212 -0.000320052 0.000000407 -0.000117402 0.000155744 0.000001218 -0.000152719 0.000404463 -0.000003370 0.000217983 -0.000369286 0.000001970 -0.000279281 0.000330274 0.000000082 -0.000078857 0.000178052 -0.000000342 0.000198941 -0.000297454 0.000001221 0.000014633 0.000006763 -0.000000573 -0.000008191 -0.000018896 0.000001085 0.000020255 -0.000002094 0.000001099 -0.000012583 -0.000009734 0.000001413 -0.000066573 -0.000020732 -0.000001147 -0.000022392 0.000037562 0.000000380 0.000050599 0.000047937 -0.000000617 -0.000020047 0.000035504 0.000006391 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:1.6479,1.6486,-.0015;.9368,.4774,-.0008;-.4949,.4797,-.006;-2.4892,-.6927,-.01;-3.1835,-1.9448,-.0091;-4.5527,-1.9966,-.014;-5.3403,-.7951,-.0202;-4.6695,.3791,-.021;-3.2706,.5364,-.0163;-2.5867,1.7556,-.0173;-1.1888,1.7603,-.0121;-.371,2.9061,-.0124;.9812,2.9211,-.0075;2.7344,1.6269,.0025;1.4304,-.4881,.0037;-2.5799,-2.8457,-.0044;-5.0621,-2.9565,-.0132;-6.4247,-.8507,-.024;-3.1365,2.6909,-.0219;1.5571,3.8416,-.0079;-1.1484,-.691,-.0052; Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H2+.d2.q1.m3 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:1.6479,1.6486,-.0015;.9368,.4774,-.0008;-.4949,.4797,-.006;-2.4892,-.6927,-.01;-3.1835,-1.9448,-.0091;-4.5527,-1.9966,-.014;-5.3403,-.7951,-.0202;-4.6695,.3791,-.021;-3.2706,.5364,-.0163;-2.5867,1.7556,-.0173;-1.1888,1.7603,-.0121;-.371,2.9061,-.0124;.9812,2.9211,-.0075;2.7344,1.6269,.0025;1.4304,-.4881,.0037;-2.5799,-2.8457,-.0044;-5.0621,-2.9565,-.0132;-6.4247,-.8507,-.024;-3.1365,2.6909,-.0219;1.5571,3.8416,-.0079;-1.1484,-.691,-.0052; acridine-H2+.d2.q1.m3 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 3 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 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3702 1.4366 1.0867 1.4317 1.0844 1.4565 1.3408 1.4317 1.4565 1.3408 1.3701 1.0844 1.4366 1.0867 1.3523 1.0858 1.4077 1.3979 1.3979 1.0849 1.4077 1.3523 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 12 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 13 13 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 12 20 20 4 121.0828 120.1204 118.7968 121.1721 121.6611 117.1668 118.5464 119.0793 122.3743 118.5463 119.0795 122.3743 121.1722 117.1666 121.6612 121.0828 120.1207 118.7965 117.0169 120.3168 122.6663 126.1515 116.0304 118.2628 125.7069 119.4828 120.2588 120.2585 118.2628 116.0303 125.707 126.1514 117.017 120.3169 122.6661 119.2431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 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 10 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 13 1 20 0.0011 179.9992 179.9995 -0.0024 -0.002 179.9977 179.9995 -0.0007 0.0008 179.9975 -179.9974 -0.0007 179.9983 -0.0017 0.0018 -179.9982 179.9994 -0.004 0.0029 179.9982 -179.9953 0.0 -0.001 -179.9992 179.9972 -0.0011 -179.9982 0.0037 -0.0041 179.9963 -179.9992 0.0012 0.0032 -179.9968 -179.9971 0.0028 -0.0014 179.9987 0.0003 179.9984 -0.0012 179.9982 -179.9993 0.0002 0.0009 -179.9991 -179.9985 0.0014 0.0006 -179.9993 0.0012 -179.9986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01394 0.01463 0.01541 0.01702 0.01794 0.01805 0.01977 0.02121 0.02158 0.02391 0.02401 0.02578 0.02605 0.02653 0.02972 0.02997 0.03066 0.03197 0.10529 0.10595 0.11021 0.11053 0.11441 0.12108 0.12129 0.16827 0.17029 0.17938 0.18102 0.18954 0.19254 0.20023 0.20748 0.21167 0.23225 0.24531 0.28477 0.34399 0.35348 0.35704 0.35780 0.36111 0.36259 0.36290 0.36526 0.36721 0.37107 0.38130 0.39477 0.42159 0.44197 0.49418 0.50798 0.51111 0.51916 0.52731 0.55079 Angle between quadratic step and forces= 21.66 degrees. 1 2 0.00038994 0.00000018 0.00000008 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 2.58921 2.71479 2.05353 2.70558 2.04922 2.75238 2.53377 2.70559 2.75238 2.53376 2.58921 2.04922 2.71479 2.05353 2.55554 2.05195 2.66021 2.64164 2.64164 2.05023 2.66021 2.55554 2.05195 2.11329 2.09650 2.07340 2.11485 2.12339 2.04495 2.06902 2.07833 2.13583 2.06902 2.07833 2.13583 2.11485 2.04494 2.12339 2.11329 2.09650 2.07339 2.04233 2.09992 2.14093 2.20176 2.02511 2.06407 2.19400 2.08537 2.09891 2.09891 2.06407 2.02511 2.19400 2.20176 2.04233 2.09993 2.14093 2.08119 0.00002 3.14158 3.14158 -0.00004 -0.00004 3.14155 3.14158 -0.00001 0.00001 3.14155 -3.14155 -0.00001 3.14156 -0.00003 0.00003 -3.14156 3.14158 -0.00007 0.00005 3.14156 -3.14151 0.00000 -0.00002 -3.14158 3.14154 -0.00002 -3.14156 0.00006 -0.00007 3.14153 -3.14158 0.00002 0.00006 -3.14154 -3.14154 0.00005 -0.00002 3.14157 0.00001 3.14156 -0.00002 3.14156 -3.14158 0.00000 0.00002 -3.14158 -3.14157 0.00003 0.00001 -3.14158 0.00002 -3.14157 0.00012 -0.00020 0.00001 -0.00021 0.00001 0.00029 0.00022 -0.00021 0.00029 0.00022 0.00012 0.00001 -0.00021 0.00001 0.00019 0.00007 0.00017 -0.00004 -0.00004 0.00004 0.00017 0.00019 0.00007 -0.00001 0.00001 -0.00000 0.00013 -0.00005 -0.00008 -0.00007 0.00018 -0.00011 -0.00007 0.00018 -0.00011 0.00013 -0.00008 -0.00005 -0.00001 0.00001 -0.00000 0.00005 -0.00004 -0.00001 -0.00008 -0.00002 -0.00007 0.00010 0.00024 -0.00012 -0.00012 -0.00007 -0.00002 0.00010 -0.00008 0.00005 -0.00004 -0.00001 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00079 0.00002 -0.00086 0.00008 0.00124 0.00027 -0.00086 0.00123 0.00028 0.00034 0.00008 -0.00079 0.00002 0.00050 0.00021 0.00023 -0.00025 -0.00025 0.00020 0.00023 0.00049 0.00021 -0.00015 -0.00001 0.00017 0.00049 -0.00027 -0.00021 -0.00031 0.00076 -0.00044 -0.00031 0.00076 -0.00044 0.00048 -0.00021 -0.00027 -0.00016 -0.00002 0.00017 0.00038 -0.00015 -0.00023 -0.00037 -0.00003 -0.00050 0.00053 0.00116 -0.00058 -0.00058 -0.00050 -0.00002 0.00053 -0.00037 0.00038 -0.00015 -0.00023 0.00074 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00007 -0.00005 0.00003 -0.00008 -0.00000 0.00002 -0.00001 0.00005 0.00002 -0.00003 -0.00006 0.00007 0.00006 -0.00001 -0.00002 -0.00006 -0.00006 -0.00005 -0.00005 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00033 -0.00079 0.00002 -0.00086 0.00008 0.00124 0.00027 -0.00086 0.00123 0.00028 0.00034 0.00008 -0.00079 0.00002 0.00050 0.00021 0.00023 -0.00025 -0.00025 0.00020 0.00023 0.00049 0.00021 -0.00015 -0.00001 0.00017 0.00049 -0.00027 -0.00021 -0.00031 0.00076 -0.00044 -0.00031 0.00076 -0.00044 0.00048 -0.00021 -0.00027 -0.00016 -0.00002 0.00017 0.00038 -0.00015 -0.00023 -0.00037 -0.00003 -0.00050 0.00053 0.00116 -0.00058 -0.00058 -0.00050 -0.00002 0.00053 -0.00037 0.00038 -0.00015 -0.00023 0.00074 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00007 -0.00005 0.00003 -0.00008 -0.00000 0.00002 -0.00001 0.00005 0.00002 -0.00003 -0.00006 0.00007 0.00006 -0.00001 -0.00002 -0.00006 -0.00006 -0.00005 -0.00005 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 2.58954 2.71400 2.05355 2.70472 2.04930 2.75361 2.53404 2.70472 2.75361 2.53404 2.58954 2.04930 2.71400 2.05355 2.55603 2.05216 2.66044 2.64139 2.64139 2.05043 2.66044 2.55603 2.05216 2.11314 2.09648 2.07356 2.11534 2.12312 2.04473 2.06871 2.07908 2.13539 2.06871 2.07908 2.13539 2.11534 2.04473 2.12312 2.11314 2.09648 2.07356 2.04271 2.09978 2.14070 2.20139 2.02509 2.06357 2.19453 2.08652 2.09833 2.09833 2.06357 2.02509 2.19453 2.20139 2.04271 2.09978 2.14070 2.08192 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 3.14159 -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 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000090 0.001078 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.654436e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3702 1.4366 1.0867 1.4317 1.0844 1.4565 1.3408 1.4317 1.4565 1.3408 1.3701 1.0844 1.4366 1.0867 1.3523 1.0858 1.4077 1.3979 1.3979 1.0849 1.4077 1.3523 1.0858 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001 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 1 1 12 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 13 13 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 12 20 20 4 121.0828 120.1204 118.7968 121.1721 121.6611 117.1668 118.5464 119.0793 122.3743 118.5463 119.0795 122.3743 121.1722 117.1666 121.6612 121.0828 120.1207 118.7965 117.0169 120.3168 122.6663 126.1515 116.0304 118.2628 125.7069 119.4828 120.2588 120.2585 118.2628 116.0303 125.707 126.1514 117.017 120.3169 122.6661 119.2431 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 10 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 13 1 0.0011 179.9992 179.9995 -0.0024 -0.002 179.9977 -180.0005 -0.0007 0.0008 179.9975 180.0026 -0.0007 179.9983 -0.0017 0.0018 -179.9982 179.9994 -0.004 0.0029 -180.0018 -179.9953 0.0 -0.001 180.0008 179.9972 -0.0011 -179.9982 0.0037 -0.0041 179.9963 -179.9992 0.0012 0.0032 180.0032 180.0029 0.0028 -0.0014 -180.0013 0.0003 -180.0016 -0.0012 179.9982 180.0007 0.0002 0.0009 180.0009 -179.9985 0.0014 0.0006 -179.9993 0.0012 -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 47 45 742.2562409709 21 21 21 1.00e+00 60 F 0.000000 1.370151 0.000000 2.440893 1.431733 0.000000 4.753726 3.620393 2.313444 0.000000 6.021279 4.779622 3.620395 1.431734 0.000000 7.192718 6.021277 4.753726 2.440893 1.370149 0.000000 7.403211 6.404858 5.010338 2.852922 2.444092 1.436606 0.000000 6.443780 5.607268 4.175887 2.429535 2.758462 2.378584 1.352333 0.000000 5.042761 4.207914 2.776348 1.456497 2.482793 2.838974 2.461009 1.407723 0.000000 4.236019 3.748246 2.450242 2.450242 3.748246 4.236018 3.753457 2.496563 1.397897 0.000000 2.838975 2.482792 1.456496 2.776348 4.207915 5.042760 4.874917 3.744721 2.414895 1.397898 0.000000 2.378583 2.758461 2.429533 4.175887 5.607269 6.443779 6.196173 4.986243 3.744721 2.496565 1.407723 0.000000 1.436603 2.444091 2.852920 5.010337 6.404858 7.403210 7.332928 6.196173 4.874917 3.753459 2.461010 1.352333 0.000000 1.086682 2.133665 3.426999 5.715506 6.912251 8.138273 8.430147 7.508368 6.103263 5.322689 3.925509 3.358606 2.179154 0.000000 2.147791 1.084400 2.154886 3.924984 4.838426 6.170331 6.777688 6.161317 4.811421 4.601286 3.451936 3.842682 3.438723 2.484722 0.000000 6.170331 4.838425 3.924985 2.154886 1.084400 2.147791 3.438726 3.842683 3.451936 4.601285 4.811421 6.161317 6.777687 6.945907 4.651924 0.000000 8.138275 6.912252 5.715509 3.427002 2.133667 1.086682 2.179154 3.358605 3.925508 5.322687 6.103264 7.508368 8.430148 9.043956 6.945911 2.484727 0.000000 8.450701 7.480425 6.077260 3.938675 3.420930 2.194935 1.085844 2.143130 3.445613 4.639266 5.850769 7.124612 8.311069 9.488318 7.863516 4.331653 2.508218 0.000000 4.896711 4.635958 3.444956 3.444958 4.635961 4.896713 4.124180 2.773861 2.158628 1.084935 2.158626 2.773859 4.124178 5.966595 5.564488 5.564489 5.966596 4.832655 0.000000 2.194933 3.420929 3.938672 6.077259 7.480425 8.450700 8.311067 7.124611 5.850769 4.639267 3.445612 2.143129 1.085844 2.508222 4.331652 7.863515 9.488318 9.258893 4.832652 0.000000 3.646028 2.390323 1.340811 1.340809 2.390324 3.646027 4.193184 3.680164 2.451630 2.838078 2.451630 3.680164 4.193183 4.522080 2.586810 2.586809 4.522081 5.278729 3.923014 5.278728 0.000000 C13H7N(3) 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:-3.5964,.7162,0;-2.3898,1.3654,0;-1.1567,.6379,0;1.1567,.6379,0;2.3898,1.3654,0;3.5964,.7162,0;3.6665,-.7187,0;2.4931,-1.3911,0;1.2074,-.8177,0;0,-1.5222,0;-1.2074,-.8177,0;-2.4931,-1.3911,0;-3.6665,-.7187,0;-4.522,1.2855,0;-2.326,2.448,0;2.326,2.448,0;4.522,1.2855,-.0001;4.6294,-1.2205,0;0,-2.6071,0;-4.6294,-1.2205,0;0,1.3159,0; 2.3077553 0.4672040 0.3885436 1 -554.207333661 2.0295 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=915602397. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.77D-14 1.52D-09 XBig12= 1.05D+03 1.64D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.77D-14 1.52D-09 XBig12= 1.60D+02 1.69D+00. 63 vectors produced by pass 2 Test12= 2.77D-14 1.52D-09 XBig12= 2.14D+00 2.52D-01. 63 vectors produced by pass 3 Test12= 2.77D-14 1.52D-09 XBig12= 2.88D-02 3.25D-02. 63 vectors produced by pass 4 Test12= 2.77D-14 1.52D-09 XBig12= 3.98D-04 5.22D-03. 63 vectors produced by pass 5 Test12= 2.77D-14 1.52D-09 XBig12= 2.61D-06 2.26D-04. 57 vectors produced by pass 6 Test12= 2.77D-14 1.52D-09 XBig12= 6.60D-09 7.34D-06. 28 vectors produced by pass 7 Test12= 2.77D-14 1.52D-09 XBig12= 2.25D-11 5.78D-07. 3 vectors produced by pass 8 Test12= 2.77D-14 1.52D-09 XBig12= 6.32D-14 2.16D-08. 1 vectors produced by pass 9 Test12= 2.77D-14 1.52D-09 XBig12= 2.45D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 467 with 66 vectors. Isotropic polarizability for W= 0.000000 149.20 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -554.2073337 2.029462 0. 2.000413 1.559E-9 1.852E-4 0.1564166 0.1656641 5.7154646,0.603394,-6.3188586,4.5924156,0.0312804,-0.0024419 C01 [X(C13H7N1)] -0.0588883 0.1001732 -0.0005054 0.1543894 -0.1057677 0.0012476 -0.1311744 0.113983 -0.0011003 0.0013305 -0.0010029 -0.1073393 -0.1025301 -0.1642091 0.0005601 -0.1742227 -0.041542 -0.0008843 0.0005841 -0.0008312 -0.130802 0.4323513 0.1189559 0.0008147 0.007123 0.2416645 -0.0003196 0.0011288 0.0000825 0.1179089 0.3403459 0.0583345 0.0006442 0.1701671 0.3336783 0.0000221 0.0003307 -0.0004005 0.1179081 -0.1997838 -0.1200906 0.000084 -0.1100785 0.0557123 -0.0009254 0.0000241 -0.0009426 -0.1308039 0.0228519 -0.0579625 0.0006488 -0.0325532 0.2455261 -0.0010952 0.0005919 -0.0011863 -0.1073414 0.0810089 -0.0909647 0.0008708 -0.1183048 -0.2373873 -0.0000143 0.0009301 0.0000692 -0.0871247 0.1158997 0.1394559 0.0004455 0.082129 -0.0597329 0.0001568 0.0006114 0.0003728 -0.1126131 -0.1674442 0.0482823 -0.0010829 -0.0504273 -0.3144761 0.0009476 -0.0007976 0.0013228 0.0916131 0.3892392 0.058215 0.0016165 0.0582137 0.3244428 -0.0009716 0.0016198 -0.0009724 -0.095887 -0.2806048 0.0125576 -0.0013945 0.1112678 -0.2013117 0.0012227 -0.0016747 0.0008689 0.0916111 0.0759672 0.1043548 0.0003977 0.1616803 -0.0198008 0.0003343 0.000226 0.0001167 -0.1126142 -0.2510026 0.0664938 -0.0007844 0.0938342 0.0946342 -0.0001607 -0.0008482 -0.0002585 -0.0871296 -0.1205731 -0.0094099 -0.0008123 0.0175057 0.0611259 0.0001983 -0.0008988 0.000098 0.1095654 0.0420354 0.0136945 -0.00032 0.0756795 -0.0184954 0.0006604 -0.0004829 0.0004292 0.1192267 0.033802 0.0802629 -0.0005384 0.0182771 -0.0102623 0.0004309 -0.0003599 0.0006358 0.1192264 0.0215898 -0.0616232 -0.0001534 -0.0885379 -0.0810399 0.0002023 -0.000076 0.0003076 0.1095679 -0.0742555 -0.0117523 -0.0007393 -0.016498 0.0797672 0.000098 -0.0007217 0.0001139 0.1366476 0.0360942 0.0367337 -0.0003761 0.0367345 -0.0047995 0.0004591 -0.0003775 0.0004597 0.1103444 0.0313333 -0.0752688 -0.0001757 -0.0705234 -0.0258241 0.0001939 -0.0001908 0.0001729 0.1366491 -0.5807141 -0.0402923 -0.0009527 -0.0402918 -0.5358623 0.0005447 -0.000949 0.0005446 -0.2886136 233.8086521|58.3435569|168.8638851|0.5284078|-0.1329594|44.9287943 0.000053547 0.000249681 0.000002429 -0.000327950 0.000132965 -0.000003528 0.000584056 -0.000308037 -0.000003470 -0.000016667 -0.000659662 0.000001092 0.000044938 0.000351113 -0.000007648 -0.000246539 0.000075909 0.000001909 0.000164191 -0.000320022 0.000000407 -0.000117417 0.000155710 0.000001218 -0.000152732 0.000404492 -0.000003370 0.000218010 -0.000369300 0.000001970 -0.000279292 0.000330280 0.000000082 -0.000078820 0.000178037 -0.000000342 0.000198921 -0.000297430 0.000001221 0.000014645 0.000006759 -0.000000573 -0.000008194 -0.000018886 0.000001085 0.000020254 -0.000002092 0.000001099 -0.000012587 -0.000009751 0.000001413 -0.000066551 -0.000020735 -0.000001146 -0.000022398 0.000037567 0.000000380 0.000050589 0.000047914 -0.000000617 -0.000020003 0.000035488 0.000006391 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:1.6479,1.6486,-.0015;.9368,.4774,-.0008;-.4949,.4797,-.006;-2.4892,-.6927,-.01;-3.1835,-1.9448,-.0091;-4.5527,-1.9966,-.014;-5.3403,-.7951,-.0202;-4.6695,.3791,-.021;-3.2706,.5364,-.0163;-2.5867,1.7556,-.0173;-1.1888,1.7603,-.0121;-.371,2.9061,-.0124;.9812,2.9211,-.0075;2.7344,1.6269,.0025;1.4304,-.4881,.0037;-2.5799,-2.8457,-.0044;-5.0621,-2.9565,-.0132;-6.4247,-.8507,-.024;-3.1365,2.6909,-.0219;1.5571,3.8416,-.0079;-1.1484,-.691,-.0052; 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:1.6479,1.6486,-.0015;.9368,.4774,-.0008;-.4949,.4797,-.006;-2.4892,-.6927,-.01;-3.1835,-1.9448,-.0091;-4.5527,-1.9966,-.014;-5.3403,-.7951,-.0202;-4.6695,.3791,-.021;-3.2706,.5364,-.0163;-2.5867,1.7556,-.0173;-1.1888,1.7603,-.0121;-.371,2.9061,-.0124;.9812,2.9211,-.0075;2.7344,1.6269,.0025;1.4304,-.4881,.0037;-2.5799,-2.8457,-.0044;-5.0621,-2.9565,-.0132;-6.4247,-.8507,-.024;-3.1365,2.6909,-.0219;1.5571,3.8416,-.0079;-1.1484,-.691,-.0052; chk=acridine-H+2.d2.q0.m3.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+.d2.q1.m3 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H+2.d2.q0.m3.chk" Charge = 0 Multiplicity = 3 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 47 45 742.2562409709 21 21 21 1.00e+00 60 F 0.000000 1.370151 0.000000 2.440893 1.431733 0.000000 4.753726 3.620393 2.313444 0.000000 6.021279 4.779622 3.620395 1.431734 0.000000 7.192718 6.021277 4.753726 2.440893 1.370149 0.000000 7.403211 6.404858 5.010338 2.852922 2.444092 1.436606 0.000000 6.443780 5.607268 4.175887 2.429535 2.758462 2.378584 1.352333 0.000000 5.042761 4.207914 2.776348 1.456497 2.482793 2.838974 2.461009 1.407723 0.000000 4.236019 3.748246 2.450242 2.450242 3.748246 4.236018 3.753457 2.496563 1.397897 0.000000 2.838975 2.482792 1.456496 2.776348 4.207915 5.042760 4.874917 3.744721 2.414895 1.397898 0.000000 2.378583 2.758461 2.429533 4.175887 5.607269 6.443779 6.196173 4.986243 3.744721 2.496565 1.407723 0.000000 1.436603 2.444091 2.852920 5.010337 6.404858 7.403210 7.332928 6.196173 4.874917 3.753459 2.461010 1.352333 0.000000 1.086682 2.133665 3.426999 5.715506 6.912251 8.138273 8.430147 7.508368 6.103263 5.322689 3.925509 3.358606 2.179154 0.000000 2.147791 1.084400 2.154886 3.924984 4.838426 6.170331 6.777688 6.161317 4.811421 4.601286 3.451936 3.842682 3.438723 2.484722 0.000000 6.170331 4.838425 3.924985 2.154886 1.084400 2.147791 3.438726 3.842683 3.451936 4.601285 4.811421 6.161317 6.777687 6.945907 4.651924 0.000000 8.138275 6.912252 5.715509 3.427002 2.133667 1.086682 2.179154 3.358605 3.925508 5.322687 6.103264 7.508368 8.430148 9.043956 6.945911 2.484727 0.000000 8.450701 7.480425 6.077260 3.938675 3.420930 2.194935 1.085844 2.143130 3.445613 4.639266 5.850769 7.124612 8.311069 9.488318 7.863516 4.331653 2.508218 0.000000 4.896711 4.635958 3.444956 3.444958 4.635961 4.896713 4.124180 2.773861 2.158628 1.084935 2.158626 2.773859 4.124178 5.966595 5.564488 5.564489 5.966596 4.832655 0.000000 2.194933 3.420929 3.938672 6.077259 7.480425 8.450700 8.311067 7.124611 5.850769 4.639267 3.445612 2.143129 1.085844 2.508222 4.331652 7.863515 9.488318 9.258893 4.832652 0.000000 3.646028 2.390323 1.340811 1.340809 2.390324 3.646027 4.193184 3.680164 2.451630 2.838078 2.451630 3.680164 4.193183 4.522080 2.586810 2.586809 4.522081 5.278729 3.923014 5.278728 0.000000 C13H7N(3) 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:-3.5964,.7162,0;-2.3898,1.3654,0;-1.1567,.6379,0;1.1567,.6379,0;2.3898,1.3654,0;3.5964,.7162,0;3.6665,-.7187,0;2.4931,-1.3911,0;1.2074,-.8177,0;0,-1.5222,0;-1.2074,-.8177,0;-2.4931,-1.3911,0;-3.6665,-.7187,0;-4.522,1.2855,0;-2.326,2.448,0;2.326,2.448,0;4.522,1.2855,-.0001;4.6294,-1.2205,0;0,-2.6071,0;-4.6294,-1.2205,0;0,1.3159,0; 2.3077553 0.4672040 0.3885436 16 -554.368892957 2.0270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 0.05063 -0.00706 0.03040 0.03040 -0.00706 0.05063 0.00897 0.31242 0.01289 0.04624 0.01289 0.31242 0.00897 0.00390 0.00136 0.00136 0.00390 0.01226 -0.00064 0.01226 -0.01017 28.45990 -3.96601 17.08584 17.08564 -3.96599 28.45999 5.04333 175.60714 7.24273 25.99126 7.24276 175.60755 5.04343 8.71543 3.03518 3.03523 8.71547 27.39623 -1.44061 27.39622 -1.64282 10.15520 -1.41517 6.09665 6.09658 -1.41516 10.15523 1.79959 62.66099 2.58439 9.27433 2.58440 62.66114 1.79962 3.10988 1.08303 1.08305 3.10990 9.77566 -0.51405 9.77565 -0.58620 9.49320 -1.32292 5.69922 5.69916 -1.32291 9.49323 1.68227 58.57624 2.41591 8.66975 2.41593 58.57637 1.68231 2.90715 1.01243 1.01244 2.90717 9.13840 -0.48054 9.13840 -0.54799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.055076 0.029116 -0.043748 -0.043749 0.029116 -0.055076 0.068203 -0.565933 0.064943 0.033958 0.064943 -0.565933 0.068202 0.004776 0.002832 0.002832 0.004776 0.021930 0.020625 0.021930 -0.004063 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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-MOLIBDENO ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2+.d2.q1.m3 0 3 Version=EM64L-G16RevB.01 State=3-A HF=-554.368893 S2=2.027024 S2-1=0. S2A=2.000364 RMSD=9.510e-09 Dipole=-0.0411392,0.0699795,-0.000363 Quadrupole=6.0719429,0.5553428,-6.6272857,4.9558223,0.0327052,-0.0018087 PG=C01 [X(C13H7N1)] 0 1.6479364343 1.6486019465 -0.0014807079 0 0.9368442093 0.4774223437 -0.0007863969 0 -0.4948777649 0.4797199012 -0.0060074507 0 -2.4892253322 -0.692707788 -0.0100223593 0 -3.1835188267 -1.9448336269 -0.0090551177 0 -4.552681799 -1.9965833792 -0.0139816108 0 -5.3402902053 -0.7951381208 -0.0202090465 0 -4.6695257916 0.379118081 -0.0210302779 0 -3.2706272331 0.536419791 -0.0163282478 0 -2.5867024854 1.7555838765 -0.0172586384 0 -1.1888217743 1.7602603812 -0.0121446643 0 -0.3710412358 2.9060865529 -0.012359669 0 0.9811999717 2.9211013928 -0.007454772 0 2.7343944907 1.626913394 0.0025454932 0 1.4303995629 -0.4881377888 0.0036887164 0 -2.5798793756 -2.8456782284 -0.0043507115 0 -5.0621199516 -2.9564530985 -0.0132160574 0 -6.4247071966 -0.8506522341 -0.0240189177 0 -3.1365216845 2.690870794 -0.0219225125 0 1.5570955712 3.8416452668 -0.0079017904 0 -1.1484262336 -0.6910268868 -0.0051552609