Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H2+.a5.q0.m1 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 46 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-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+.a5.q0.m1.gjf-178225/Gau-11839.inp" -scrdir="/temporal/zghida/acridine-H2+.a5.q0.m1.gjf-178225/" chk=acridine-H2+.a5.q0.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2+.a5.q0.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 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 1.4258 1.1 1.3646 1.1 1.4328 1.1005 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 5 5 7 6 6 8 7 7 9 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 6 6 6 7 7 7 8 8 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 7 16 16 8 17 17 9 18 18 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 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 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 5 5 6 6 6 6 7 7 7 7 8 8 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 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 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 179.7643 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9107 -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 441 245 737.4186676780 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) 0.01686 0.01689 0.01698 0.01750 0.01794 0.01823 0.01941 0.01943 0.01981 0.02003 0.02007 0.02100 0.02112 0.02118 0.02178 0.02181 0.02320 0.02323 0.13340 0.15997 0.16000 0.16000 0.16002 0.16021 0.16048 0.16546 0.21116 0.22214 0.22533 0.23492 0.23873 0.24306 0.25046 0.25602 0.31810 0.33600 0.33637 0.33670 0.33678 0.33685 0.33740 0.34510 0.35970 0.38148 0.39027 0.39622 0.40345 0.41058 0.41184 0.43008 0.45243 0.45778 0.48892 0.49751 0.50866 0.51376 0.53814 -3.72574323e-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 2.58462 2.71877 2.05485 2.70373 2.04794 2.78988 2.50301 2.67247 2.77678 2.52356 2.54865 2.71754 2.05770 2.58095 2.05321 2.70057 2.05229 2.63459 2.64272 2.04801 2.64040 2.55284 2.05523 2.11560 2.09513 2.07245 2.10698 2.12749 2.04871 2.07166 2.10200 2.10953 1.98983 2.20771 2.08565 2.19644 2.07969 2.12448 2.07901 2.08556 2.08580 2.11183 2.11429 2.10763 2.06127 2.10055 2.04806 2.13457 2.14166 2.07187 2.06965 2.02206 2.02176 2.23936 2.19889 2.05148 2.08573 2.14597 2.15941 -0.00004 3.14150 3.14158 -0.00007 0.00018 -3.14145 -3.14143 0.00011 -0.00010 3.14156 3.14155 0.00002 -3.14154 0.00009 -0.00002 -3.14157 3.14153 0.00001 -0.00008 -3.14157 0.00004 -3.14153 3.14154 -0.00004 3.14150 0.00002 0.00008 -3.14143 -0.00004 3.14156 3.14147 -0.00011 0.00001 -3.14155 -3.14159 0.00003 -0.00001 3.14156 3.14155 -0.00006 0.00003 3.14154 -3.14155 -0.00003 -0.00000 3.14154 -3.14152 0.00002 0.00006 -3.14149 -0.00019 3.14145 0.00016 -0.00026 -0.00002 -0.00017 -0.00000 0.00024 -0.00022 -0.00003 -0.00005 0.00011 0.00026 -0.00030 0.00002 0.00007 -0.00002 -0.00003 0.00001 -0.00004 -0.00009 -0.00001 -0.00007 0.00012 -0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00006 0.00006 -0.00003 0.00010 -0.00007 0.00029 -0.00019 -0.00010 -0.00036 0.00016 -0.00013 -0.00002 0.00006 -0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00012 0.00010 0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00004 -0.00009 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00040 -0.00096 0.00016 -0.00073 0.00005 0.00133 -0.00025 -0.00021 0.00063 0.00061 0.00072 -0.00088 0.00024 0.00037 0.00005 -0.00004 0.00008 -0.00033 -0.00001 0.00017 -0.00022 0.00060 0.00008 -0.00009 0.00004 0.00005 0.00044 -0.00037 -0.00006 -0.00033 0.00083 -0.00050 0.00084 0.00009 -0.00093 -0.00115 0.00087 -0.00056 -0.00031 -0.00021 -0.00001 0.00022 0.00024 -0.00005 -0.00020 -0.00060 0.00025 0.00035 0.00054 -0.00027 -0.00027 -0.00036 -0.00017 0.00053 -0.00001 0.00017 -0.00016 -0.00001 0.00100 -0.00010 -0.00003 -0.00001 0.00005 0.00008 -0.00001 0.00000 -0.00009 0.00006 0.00009 0.00000 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 -0.00006 -0.00003 0.00011 0.00023 -0.00000 0.00001 -0.00011 -0.00010 -0.00002 0.00010 -0.00018 -0.00001 0.00013 0.00004 -0.00004 -0.00012 -0.00003 -0.00007 0.00006 0.00001 -0.00003 -0.00005 0.00001 -0.00000 0.00003 0.00012 0.00004 0.00013 0.00004 0.00004 -0.00005 -0.00004 0.00001 -0.00000 -0.00004 0.00005 0.00002 -0.00005 -0.00020 0.00004 0.00003 0.00024 -0.00045 -0.00004 -0.00033 -0.00029 0.00010 -0.00023 -0.00011 -0.00014 -0.00009 -0.00022 0.00002 0.00009 -0.00027 -0.00011 -0.00039 -0.00022 -0.00007 0.00023 -0.00037 0.00014 -0.00036 -0.00016 0.00052 0.00008 -0.00002 -0.00006 0.00081 -0.00079 -0.00002 -0.00100 0.00029 -0.00053 0.00024 0.00040 0.00005 -0.00046 -0.00041 0.00015 0.00026 -0.00008 0.00029 -0.00021 -0.00044 0.00021 0.00023 0.00018 0.00006 -0.00024 -0.00003 0.00002 0.00058 -0.00060 0.00004 0.00014 0.00011 0.00003 -0.00000 -0.00026 -0.00001 -0.00014 0.00010 0.00003 -0.00008 0.00006 -0.00005 -0.00001 -0.00009 0.00010 0.00003 0.00018 0.00006 0.00008 -0.00033 -0.00021 -0.00015 0.00016 0.00023 0.00020 -0.00023 0.00014 -0.00017 -0.00024 -0.00009 0.00006 0.00021 0.00011 0.00013 -0.00004 -0.00002 0.00012 0.00006 0.00010 0.00004 -0.00007 -0.00012 -0.00000 -0.00006 -0.00009 -0.00000 -0.00003 0.00005 -0.00004 -0.00012 0.00021 -0.00005 0.00042 -0.00101 -0.00004 -0.00069 0.00008 0.00158 -0.00070 -0.00026 0.00030 0.00031 0.00082 -0.00110 0.00013 0.00023 -0.00004 -0.00026 0.00010 -0.00024 -0.00028 0.00006 -0.00061 0.00039 0.00002 0.00013 -0.00032 0.00019 0.00008 -0.00054 0.00046 -0.00026 0.00082 -0.00056 0.00165 -0.00070 -0.00095 -0.00215 0.00116 -0.00109 -0.00007 0.00019 0.00004 -0.00024 -0.00017 0.00010 0.00007 -0.00069 0.00054 0.00015 0.00011 -0.00007 -0.00004 -0.00018 -0.00011 0.00029 -0.00004 0.00019 0.00042 -0.00061 0.00104 0.00004 0.00008 0.00001 0.00005 -0.00017 -0.00002 -0.00014 0.00001 0.00010 0.00001 0.00006 -0.00002 -0.00002 -0.00010 0.00006 -0.00002 0.00012 0.00003 0.00020 -0.00010 -0.00022 -0.00014 0.00005 0.00013 0.00018 -0.00013 -0.00004 -0.00018 -0.00011 -0.00005 0.00003 0.00009 0.00008 0.00006 0.00002 -0.00000 0.00009 0.00001 0.00011 0.00003 -0.00004 -0.00001 0.00004 0.00007 -0.00005 0.00004 -0.00008 0.00001 -0.00003 -0.00012 0.00017 0.00001 2.58504 2.71776 2.05482 2.70304 2.04802 2.79145 2.50231 2.67221 2.77708 2.52387 2.54947 2.71644 2.05783 2.58117 2.05317 2.70031 2.05239 2.63435 2.64244 2.04807 2.63979 2.55323 2.05525 2.11574 2.09480 2.07265 2.10706 2.12696 2.04917 2.07140 2.10282 2.10896 1.99148 2.20701 2.08470 2.19429 2.08085 2.12339 2.07894 2.08575 2.08584 2.11159 2.11412 2.10773 2.06133 2.09987 2.04860 2.13471 2.14177 2.07181 2.06961 2.02188 2.02165 2.23965 2.19885 2.05167 2.08615 2.14536 2.16046 0.00000 3.14157 3.14159 -0.00002 0.00001 -3.14147 -3.14158 0.00013 -0.00000 3.14157 -3.14157 0.00000 -3.14157 -0.00001 0.00004 -3.14159 -3.14154 0.00004 0.00012 3.14152 -0.00018 3.14151 3.14159 0.00009 -3.14150 -0.00011 0.00004 3.14157 -0.00016 3.14151 3.14150 -0.00002 0.00009 -3.14149 -3.14157 0.00003 0.00008 3.14157 -3.14153 -0.00003 -0.00001 3.14154 -3.14151 0.00004 -0.00005 3.14158 3.14159 0.00003 0.00003 3.14158 -0.00003 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000086 0.001751 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.838998e-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 6 6 7 7 8 8 9 10 10 11 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 19 12 13 20 1.3677 1.4387 1.0874 1.4308 1.0837 1.4763 1.3245 1.4142 1.4694 1.3354 1.3487 1.4381 1.0889 1.3658 1.0865 1.4291 1.086 1.3942 1.3985 1.0838 1.3972 1.3509 1.0876 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 7 6 6 8 7 7 9 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 6 6 6 7 7 7 8 8 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 7 16 16 8 17 17 9 18 18 8 10 10 11 19 19 10 12 12 13 12 20 20 4 121.2151 120.0419 118.7429 120.7211 121.8964 117.3825 118.6971 120.436 120.867 114.0088 126.4923 119.4988 125.8468 119.1576 121.7239 119.1185 119.4937 119.5075 120.9988 121.1401 120.7581 118.1018 120.3529 117.3454 122.3017 122.7081 118.7097 118.5823 115.8555 115.8384 128.3061 125.9868 117.5414 119.5036 122.9549 123.7253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 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 5 5 6 6 6 6 7 7 7 7 8 8 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 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 13 1 -0.0025 179.9944 179.999 -0.0041 0.0106 -179.992 -179.9909 0.0065 -0.0055 179.9982 -180.0026 0.0012 -179.9972 0.0053 -0.001 -179.9984 -180.0034 0.0004 -0.0044 180.0015 0.0024 180.0034 179.9969 -0.0021 -180.005 0.0012 0.0046 180.0091 -0.0026 179.9982 179.9931 -0.0062 0.0008 -179.9973 -179.9999 0.0019 -0.0009 179.9981 -180.0026 -0.0037 0.0015 179.9972 -179.9975 -0.0018 0.0 179.997 180.0043 0.0013 0.0032 180.0061 -0.0111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 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2.3241787 0.4623280 0.3856201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 0.005912741 -0.002932171 -0.000083092 0.002067544 -0.020163717 0.000227644 -0.019296570 -0.054830510 -0.000113631 0.067575728 -0.027682349 0.000167579 -0.018719538 0.025204953 0.000065766 0.011163256 -0.021026011 0.000071074 -0.013130425 0.006169141 -0.000130372 -0.003611951 0.008459787 -0.000161337 -0.018824944 0.014491345 0.000001215 -0.003857790 -0.005629953 0.000071051 -0.016684381 0.045943561 -0.000190211 0.019521336 -0.029579118 0.000193513 -0.006937344 0.027413192 -0.000041854 -0.008854001 -0.001218391 -0.000024453 -0.006389696 0.008670543 -0.000114623 0.003487464 0.006086220 -0.000046940 0.008668326 0.000839266 0.000041872 0.004077566 -0.008581704 0.000100122 0.006279586 -0.010882159 0.000020934 -0.003184822 -0.006320705 -0.000040606 -0.009262087 0.045568779 -0.000013650 0.067575728 0.017298002 11 -554.137453004 PT3962.800S 2020-01-31T15:54:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.079536 -0.091396 0.273102 0.209558 -0.029172 -0.117579 -0.085559 -0.124306 0.119637 -0.111046 0.056951 -0.076665 -0.130894 0.104920 0.113448 0.109870 0.099445 0.099754 0.125417 0.102123 -0.568071 -0.00000 -14.35097 -10.25290 -10.24955 -10.22735 -10.22433 -10.22279 -10.21120 -10.21018 -10.20723 -10.20633 -10.20506 -10.20425 -10.20336 -10.19884 -0.96422 -0.86524 -0.85273 -0.81055 -0.76375 -0.75489 -0.72791 -0.67010 -0.64475 -0.59695 -0.58713 -0.56319 -0.53402 -0.50439 -0.48360 -0.48048 -0.45412 -0.44029 -0.43203 -0.42092 -0.39970 -0.39934 -0.38850 -0.37404 -0.36814 -0.33942 -0.31605 -0.27302 -0.26693 -0.25582 -0.21858 -0.17567 -0.15058 -0.08301 -0.03484 0.00542 0.03420 0.04916 0.09412 0.10594 0.12971 0.14660 0.15591 0.16113 0.17178 0.17752 0.20377 0.22058 0.23854 0.25546 0.28095 0.29391 0.30623 0.31267 0.32749 0.34825 0.35322 0.40433 0.43659 0.46608 0.46965 0.49067 0.49426 0.50976 0.51388 0.51614 0.53718 0.54454 0.54781 0.55508 0.57323 0.57447 0.57890 0.59020 0.59277 0.61120 0.61335 0.61659 0.62025 0.62658 0.62804 0.64631 0.66138 0.67502 0.68010 0.71180 0.71544 0.72858 0.72861 0.76669 0.79257 0.80977 0.81342 0.81785 0.82474 0.82639 0.85544 0.86466 0.87203 0.91029 0.91627 0.92167 0.94367 0.95025 0.96308 1.00148 1.02313 1.03839 1.04568 1.08371 1.09401 1.11860 1.15169 1.16814 1.21528 1.22204 1.23349 1.24277 1.25223 1.29825 1.31743 1.32119 1.34071 1.35437 1.35939 1.38682 1.39008 1.39790 1.43455 1.44398 1.48567 1.48803 1.51042 1.55463 1.59227 1.66973 1.69608 1.70023 1.73573 1.76715 1.78616 1.79707 1.80138 1.80181 1.81401 1.82053 1.84259 1.87281 1.88475 1.89278 1.91038 1.93180 1.94197 1.95361 1.95916 2.00245 2.00480 2.01839 2.06802 2.08528 2.10064 2.11767 2.15532 2.19077 2.19677 2.20512 2.23758 2.26290 2.27917 2.29694 2.31568 2.34944 2.36198 2.36582 2.38721 2.39904 2.41367 2.41548 2.42419 2.45455 2.49594 2.49737 2.51442 2.51763 2.52566 2.53693 2.57034 2.59769 2.60346 2.61440 2.63840 2.68045 2.68088 2.69738 2.70229 2.72286 2.74129 2.75799 2.78546 2.86530 2.89326 2.95290 3.00212 3.08761 3.10888 3.12465 3.16840 3.17853 3.23745 3.24614 3.30221 3.34245 3.38276 3.38778 3.56425 3.76335 3.77002 4.06170 4.09629 4.11626 4.13207 4.13957 4.15511 4.23145 4.34073 4.38103 4.40904 4.49566 4.51956 4.72591 4.87354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.091402 -0.082480 0.260564 0.242123 -0.037385 -0.118015 -0.091336 -0.116718 0.096908 -0.119633 0.092208 -0.098611 -0.121166 0.100947 0.112127 0.110221 0.098105 0.099232 0.122530 0.105173 -0.563392 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2445 1.6064 -0.0000 1.6249 -62.8852 -78.1047 -82.2742 -6.6002 -0.0009 -0.0006 11.5362 -3.6833 -7.8529 -6.6002 -0.0009 -0.0006 -2.1166 10.2024 0.0001 -1.3560 -6.0912 -0.0018 0.0667 -1.2834 0.0003 -0.0010 -2571.8661 -670.1978 -83.7946 -31.4522 -0.0146 -61.5688 -0.0027 -0.0010 -0.0006 -591.7139 -566.9061 -135.5435 -0.0101 -0.0044 -2.6856 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -554.137453 6.954E-9 1.985E-4 10.0882213,-4.25,-5.8382213,2.1660795,0.0519425,0.0024192 C01 [X(C13H7N1)] -0.3894024 0.506997 -0.0029891 -0.000031330 0.000381792 -0.000002842 -0.000297975 -0.000140922 -0.000003523 0.000284966 -0.000458897 0.000007213 -0.000598435 0.000055992 -0.000014031 0.000555048 -0.000389658 0.000005794 -0.000439654 0.000554517 0.000002088 0.000114242 -0.000365445 -0.000000704 0.000031191 0.000031694 0.000001433 0.000235434 0.000136426 0.000004525 0.000022562 0.000040771 0.000000091 -0.000175262 0.000202115 -0.000003925 -0.000167517 0.000018375 -0.000005345 0.000299848 -0.000322172 0.000008725 -0.000020183 -0.000019032 -0.000001527 0.000051868 0.000029036 0.000001570 0.000036851 -0.000041893 -0.000001849 0.000019159 0.000008801 0.000000003 -0.000003439 0.000008194 -0.000000925 0.000004666 -0.000011356 0.000000797 -0.000054037 0.000029059 0.000000001 0.000131997 0.000252603 0.000002430 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:1.6641,1.6731,-.0013;.9709,.4941,-.0002;-.4599,.4875,-.0055;-2.4584,-.7404,-.0091;-3.2274,-1.9273,-.0084;-4.5743,-1.9957,-.0132;-5.3378,-.777,-.0197;-4.6873,.4239,-.021;-3.2598,.4912,-.0158;-2.5711,1.7034,-.017;-1.1747,1.7792,-.0121;-.3693,2.9209,-.0126;.9815,2.9395,-.0078;2.7515,1.6652,.0028;1.4737,-.4659,.0046;-5.0992,-2.9497,-.0122;-6.4232,-.8255,-.0236;-5.2434,1.3567,-.0258;-3.1404,2.6256,-.0219;1.5605,3.8601,-.0086;-1.1256,-.6576,-.0045; Gaussian 16 GINC-MOLIBDENO ZGHIDA acridine-H2+.a5.q0.m1 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6641,1.6731,-.0013;.9709,.4941,-.0002;-.4599,.4875,-.0055;-2.4584,-.7404,-.0091;-3.2274,-1.9273,-.0084;-4.5743,-1.9957,-.0132;-5.3378,-.777,-.0197;-4.6873,.4239,-.021;-3.2598,.4912,-.0158;-2.5711,1.7034,-.017;-1.1747,1.7792,-.0121;-.3693,2.9209,-.0126;.9815,2.9395,-.0078;2.7515,1.6652,.0028;1.4737,-.4659,.0046;-5.0992,-2.9497,-.0122;-6.4232,-.8255,-.0236;-5.2434,1.3567,-.0258;-3.1404,2.6256,-.0219;1.5605,3.8601,-.0086;-1.1256,-.6576,-.0045; acridine-H2+.a5.q0.m1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 13 2 13 14 3 15 11 21 5 9 21 6 7 16 8 17 9 18 10 11 19 12 13 20 1.3677 1.4387 1.0874 1.4308 1.0837 1.4763 1.3245 1.4142 1.4694 1.3354 1.3487 1.4381 1.0889 1.3658 1.0865 1.4291 1.086 1.3942 1.3985 1.0838 1.3972 1.3509 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 5 5 7 6 6 8 7 7 9 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 6 6 6 7 7 7 8 8 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 7 16 16 8 17 17 9 18 18 8 10 10 11 19 19 10 12 12 13 12 20 20 4 121.2151 120.0419 118.7429 120.7211 121.8964 117.3825 118.6971 120.436 120.867 114.0088 126.4923 119.4988 125.8468 119.1576 121.7239 119.1185 119.4937 119.5075 120.9988 121.1401 120.7581 118.1018 120.3529 117.3454 122.3017 122.7081 118.7097 118.5823 115.8555 115.8384 128.3061 125.9868 117.5414 119.5036 122.9549 123.7253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 21 5 5 21 21 5 9 4 4 5 5 16 16 6 6 17 17 7 7 18 18 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 5 5 6 6 6 6 7 7 7 7 8 8 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 9 9 9 9 21 21 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 6 8 10 8 10 3 3 7 16 8 17 8 17 9 18 9 18 4 10 4 10 11 19 11 19 3 12 3 12 13 13 1 20 -0.0025 179.9944 179.999 -0.0041 0.0106 -179.992 -179.9909 0.0065 -0.0055 179.9982 179.9974 0.0012 -179.9972 0.0053 -0.001 -179.9984 179.9966 0.0004 -0.0044 -179.9985 0.0024 -179.9966 179.9969 -0.0021 179.995 0.0012 0.0046 -179.9909 -0.0026 179.9982 179.9931 -0.0062 0.0008 -179.9973 -179.9999 0.0019 -0.0009 179.9981 179.9974 -0.0037 0.0015 179.9972 -179.9975 -0.0018 0.0 179.997 -179.9957 0.0013 0.0032 -179.9939 -0.0111 179.9916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00525 0.00977 0.01089 0.01444 0.01650 0.01682 0.01819 0.01901 0.02165 0.02215 0.02277 0.02394 0.02538 0.02686 0.02831 0.02992 0.03037 0.03366 0.09370 0.10494 0.10612 0.11217 0.11384 0.11698 0.11988 0.12096 0.14412 0.16039 0.16754 0.17822 0.18298 0.18718 0.19050 0.19782 0.21178 0.23111 0.27460 0.33717 0.34265 0.34957 0.35458 0.35749 0.35988 0.36135 0.36450 0.36655 0.36864 0.37744 0.38957 0.43393 0.45037 0.50266 0.51182 0.52287 0.52609 0.53140 0.56703 Angle between quadratic step and forces= 26.09 degrees. 1 2 0.00050532 0.00000096 0.00000047 0.00000016 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 2.58462 2.71877 2.05485 2.70373 2.04794 2.78988 2.50301 2.67247 2.77678 2.52356 2.54865 2.71754 2.05770 2.58095 2.05321 2.70057 2.05229 2.63459 2.64272 2.04801 2.64040 2.55284 2.05523 2.11560 2.09513 2.07245 2.10698 2.12749 2.04871 2.07166 2.10200 2.10953 1.98983 2.20771 2.08565 2.19644 2.07969 2.12448 2.07901 2.08556 2.08580 2.11183 2.11429 2.10763 2.06127 2.10055 2.04806 2.13457 2.14166 2.07187 2.06965 2.02206 2.02176 2.23936 2.19889 2.05148 2.08573 2.14597 2.15941 -0.00004 3.14150 3.14158 -0.00007 0.00018 -3.14145 -3.14143 0.00011 -0.00010 3.14156 3.14155 0.00002 -3.14154 0.00009 -0.00002 -3.14157 3.14153 0.00001 -0.00008 -3.14157 0.00004 -3.14153 3.14154 -0.00004 3.14150 0.00002 0.00008 -3.14143 -0.00004 3.14156 3.14147 -0.00011 0.00001 -3.14155 -3.14159 0.00003 -0.00001 3.14156 3.14155 -0.00006 0.00003 3.14154 -3.14155 -0.00003 -0.00000 3.14154 -3.14152 0.00002 0.00006 -3.14149 -0.00019 3.14145 0.00016 -0.00026 -0.00002 -0.00017 -0.00000 0.00024 -0.00022 -0.00003 -0.00005 0.00011 0.00026 -0.00030 0.00002 0.00007 -0.00002 -0.00003 0.00001 -0.00004 -0.00009 -0.00001 -0.00007 0.00012 -0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00006 0.00006 -0.00003 0.00010 -0.00007 0.00029 -0.00019 -0.00010 -0.00036 0.00016 -0.00013 -0.00002 0.00006 -0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00012 0.00010 0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00004 -0.00009 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 -0.00097 -0.00006 -0.00052 -0.00001 0.00170 -0.00100 0.00019 -0.00038 0.00064 0.00114 -0.00139 0.00012 0.00028 -0.00003 -0.00016 0.00003 -0.00003 -0.00037 -0.00004 -0.00068 0.00023 -0.00003 0.00019 -0.00040 0.00021 0.00020 -0.00075 0.00055 -0.00029 0.00101 -0.00072 0.00235 -0.00125 -0.00110 -0.00307 0.00148 -0.00139 -0.00009 0.00036 0.00006 -0.00042 -0.00033 0.00009 0.00024 -0.00080 0.00077 0.00003 -0.00008 -0.00004 0.00012 -0.00009 -0.00054 0.00063 0.00071 -0.00027 0.00085 -0.00058 0.00122 0.00004 0.00010 0.00002 0.00007 -0.00018 -0.00014 -0.00016 -0.00011 0.00010 0.00003 0.00004 -0.00002 -0.00005 -0.00009 0.00002 -0.00003 0.00006 -0.00001 0.00008 -0.00003 -0.00004 -0.00006 0.00005 0.00004 0.00009 -0.00002 -0.00008 -0.00016 0.00004 0.00003 0.00012 0.00011 -0.00001 -0.00005 -0.00000 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00003 0.00005 -0.00004 0.00003 0.00000 0.00005 -0.00007 -0.00002 -0.00005 -0.00011 0.00019 0.00014 0.00043 -0.00097 -0.00006 -0.00052 -0.00001 0.00170 -0.00100 0.00019 -0.00038 0.00064 0.00114 -0.00139 0.00012 0.00028 -0.00003 -0.00016 0.00003 -0.00003 -0.00037 -0.00004 -0.00068 0.00023 -0.00003 0.00019 -0.00040 0.00021 0.00020 -0.00075 0.00055 -0.00029 0.00101 -0.00072 0.00235 -0.00126 -0.00110 -0.00306 0.00148 -0.00139 -0.00009 0.00036 0.00006 -0.00042 -0.00033 0.00009 0.00025 -0.00080 0.00077 0.00003 -0.00008 -0.00004 0.00012 -0.00009 -0.00054 0.00063 0.00071 -0.00027 0.00085 -0.00058 0.00122 0.00004 0.00010 0.00002 0.00007 -0.00018 -0.00014 -0.00016 -0.00011 0.00010 0.00003 0.00004 -0.00002 -0.00005 -0.00009 0.00002 -0.00003 0.00006 -0.00001 0.00008 -0.00003 -0.00004 -0.00006 0.00005 0.00004 0.00009 -0.00002 -0.00008 -0.00016 0.00004 0.00003 0.00012 0.00011 -0.00001 -0.00005 -0.00000 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00003 0.00005 -0.00004 0.00003 0.00000 0.00005 -0.00007 -0.00002 -0.00005 -0.00011 0.00019 0.00015 2.58504 2.71780 2.05479 2.70321 2.04793 2.79158 2.50201 2.67266 2.77640 2.52420 2.54979 2.71615 2.05782 2.58123 2.05317 2.70041 2.05232 2.63456 2.64236 2.04796 2.63972 2.55308 2.05520 2.11579 2.09473 2.07266 2.10718 2.12674 2.04926 2.07136 2.10302 2.10880 1.99218 2.20645 2.08455 2.19338 2.08118 2.12309 2.07892 2.08592 2.08586 2.11141 2.11396 2.10771 2.06151 2.09975 2.04884 2.13459 2.14158 2.07183 2.06977 2.02197 2.02122 2.24000 2.19959 2.05122 2.08658 2.14539 2.16064 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000086 0.002586 0.000506 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.578815e-06 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 46 741.2107056306 21 21 21 1.00e+00 60 F 0.000000 1.367722 0.000000 2.432509 1.430755 0.000000 4.777061 3.644706 2.345597 0.000000 6.073672 4.846462 3.672886 1.414211 0.000000 7.237295 6.078500 4.805715 2.460261 1.348686 0.000000 7.418223 6.435431 5.039145 2.879602 2.403511 1.438060 0.000000 6.473157 5.658639 4.227943 2.514698 2.767592 2.422252 1.365779 0.000000 5.063836 4.230710 2.799972 1.469410 2.418715 2.812946 2.434402 1.429082 0.000000 4.235419 3.742790 2.436403 2.446410 3.689518 4.206679 3.715754 2.472919 1.394164 0.000000 2.840878 2.501036 1.476339 2.827738 4.236883 5.080054 4.885197 3.764979 2.450812 1.398469 0.000000 2.385835 2.772325 2.435148 4.215403 5.627931 6.469571 6.193588 4.988019 3.776053 2.516034 1.397242 0.000000 1.438711 2.445433 2.844253 5.037279 6.434251 7.431200 7.331114 6.201876 4.897198 3.761505 2.448566 1.350907 0.000000 1.087382 2.131240 3.420519 5.738474 6.975159 8.189623 8.449912 7.541691 6.124905 5.322801 3.927903 3.363996 2.181031 0.000000 2.147439 1.083723 2.155874 3.941719 4.923013 6.238535 6.818621 6.225000 4.829376 4.589902 3.472025 3.855859 3.440797 2.484815 0.000000 8.192245 6.978914 5.773870 3.443086 2.132850 1.088887 2.185787 3.398713 3.901724 5.295547 6.145241 7.538991 8.465048 9.106630 7.026556 0.000000 8.464537 7.510909 6.106177 3.965711 3.380413 2.188075 1.086512 2.138778 3.426478 4.608022 5.859263 7.119377 8.306888 9.506791 7.905132 2.503086 0.000000 6.914841 6.273914 4.861923 3.486325 3.853491 3.418578 2.135870 1.086027 2.164222 2.694684 4.090579 5.118963 6.422966 8.000904 6.960084 4.308926 2.480764 0.000000 4.898119 4.631028 3.428870 3.434406 4.553712 4.838644 4.050458 2.690780 2.137721 1.083759 2.140196 2.786822 4.133842 5.969721 5.554124 5.909418 4.763070 2.456133 0.000000 2.189498 3.417287 3.931480 6.108700 7.511157 8.480949 8.311994 7.130412 5.880900 4.660671 3.436821 2.146215 1.087582 2.497232 4.326894 9.524980 9.257143 7.249858 4.860338 0.000000 3.635196 2.391957 1.324536 1.335409 2.455526 3.699239 4.213902 3.722348 2.423828 2.768433 2.437306 3.657591 4.168778 4.519643 2.606370 4.587299 5.300299 4.584172 3.852186 5.255931 0.000000 C13H7N 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:3.6352,-.6587,0;2.4588,-1.3564,0;1.2027,-.6713,0;-1.1403,-.7814,0;-2.3868,-1.4495,-.0001;-3.5994,-.859,-.0001;-3.6794,.5769,0;-2.5299,1.3144,0;-1.2474,.6841,0;-.059,1.413,.0001;1.2004,.8051,0;2.4571,1.416,0;3.6489,.7799,-.0001;4.5835,-1.1907,.0001;2.4356,-2.4398,.0001;-4.5196,-1.441,0;-4.6533,1.0585,-.0001;-2.5665,2.3998,.0001;-.1122,2.4955,0;4.6005,1.3065,-.0003;.0668,-1.3526,0; 2.3241787 0.4623280 0.3856201 3 -554.137453004 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=461527972. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.39D-14 1.52D-09 XBig12= 3.10D+04 1.75D+02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.39D-14 1.52D-09 XBig12= 2.66D+04 5.12D+01. 63 vectors produced by pass 2 Test12= 1.39D-14 1.52D-09 XBig12= 3.33D+02 2.47D+00. 63 vectors produced by pass 3 Test12= 1.39D-14 1.52D-09 XBig12= 9.96D-01 1.65D-01. 63 vectors produced by pass 4 Test12= 1.39D-14 1.52D-09 XBig12= 2.12D-03 4.34D-03. 59 vectors produced by pass 5 Test12= 1.39D-14 1.52D-09 XBig12= 2.74D-06 1.80D-04. 25 vectors produced by pass 6 Test12= 1.39D-14 1.52D-09 XBig12= 2.82D-09 6.63D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 1.52D-09 XBig12= 2.43D-12 1.57D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 1.52D-09 XBig12= 1.94D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 403 with 66 vectors. Isotropic polarizability for W= 0.000000 189.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6112.800S 2020-01-31T16:11:41.000 -14.35097 -10.25290 -10.24955 -10.22735 -10.22433 -10.22279 -10.21120 -10.21018 -10.20723 -10.20633 -10.20506 -10.20425 -10.20336 -10.19884 -0.96422 -0.86524 -0.85273 -0.81055 -0.76375 -0.75489 -0.72791 -0.67010 -0.64475 -0.59695 -0.58713 -0.56319 -0.53402 -0.50439 -0.48360 -0.48048 -0.45412 -0.44029 -0.43203 -0.42092 -0.39970 -0.39934 -0.38850 -0.37404 -0.36814 -0.33942 -0.31605 -0.27302 -0.26693 -0.25582 -0.21858 -0.17567 -0.15058 -0.08301 -0.03484 0.00542 0.03420 0.04916 0.09412 0.10594 0.12971 0.14660 0.15591 0.16113 0.17178 0.17752 0.20377 0.22058 0.23854 0.25546 0.28095 0.29391 0.30623 0.31267 0.32749 0.34825 0.35322 0.40433 0.43659 0.46608 0.46965 0.49067 0.49426 0.50976 0.51388 0.51614 0.53718 0.54454 0.54781 0.55508 0.57323 0.57447 0.57890 0.59020 0.59277 0.61120 0.61335 0.61659 0.62025 0.62658 0.62804 0.64631 0.66138 0.67502 0.68010 0.71180 0.71544 0.72858 0.72861 0.76669 0.79257 0.80977 0.81342 0.81785 0.82474 0.82639 0.85544 0.86466 0.87203 0.91029 0.91627 0.92167 0.94367 0.95025 0.96308 1.00148 1.02313 1.03839 1.04568 1.08371 1.09401 1.11860 1.15169 1.16814 1.21528 1.22204 1.23349 1.24277 1.25223 1.29825 1.31743 1.32119 1.34071 1.35437 1.35939 1.38682 1.39008 1.39790 1.43455 1.44398 1.48567 1.48803 1.51042 1.55463 1.59227 1.66973 1.69608 1.70023 1.73573 1.76715 1.78616 1.79707 1.80138 1.80181 1.81401 1.82053 1.84259 1.87281 1.88475 1.89278 1.91038 1.93180 1.94197 1.95361 1.95916 2.00245 2.00480 2.01839 2.06802 2.08528 2.10064 2.11767 2.15532 2.19077 2.19677 2.20512 2.23758 2.26290 2.27917 2.29694 2.31568 2.34944 2.36198 2.36582 2.38721 2.39904 2.41367 2.41548 2.42419 2.45455 2.49594 2.49737 2.51442 2.51763 2.52566 2.53693 2.57034 2.59769 2.60346 2.61440 2.63840 2.68045 2.68088 2.69738 2.70229 2.72286 2.74129 2.75799 2.78546 2.86530 2.89326 2.95290 3.00212 3.08761 3.10888 3.12465 3.16840 3.17853 3.23745 3.24614 3.30221 3.34245 3.38276 3.38778 3.56425 3.76335 3.77002 4.06170 4.09629 4.11626 4.13207 4.13957 4.15511 4.23145 4.34073 4.38103 4.40904 4.49566 4.51956 4.72591 4.87354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.091402 -0.082480 0.260564 0.242123 -0.037385 -0.118015 -0.091336 -0.116718 0.096908 -0.119633 0.092208 -0.098612 -0.121166 0.100947 0.112127 0.110221 0.098105 0.099232 0.122530 0.105173 -0.563392 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 C C C C C C C C C C C C C N 0.009546 0.029647 0.260564 0.242123 -0.037385 -0.007793 0.006769 -0.017486 0.096908 0.002896 0.092208 -0.098612 -0.015993 -0.563392 -0.00000 370.956 43.090 152.932 -0.002 0.000 45.214 3534.3781790 .8161333 .950 0.007 0.009 72.703 -0.0009 0.0003 0.0010 1.5767 2.3330 4.0654 92.1970 100.9814 189.9720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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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:1.6641,1.6731,-.0013;.9709,.4941,-.0002;-.4599,.4875,-.0055;-2.4584,-.7404,-.0091;-3.2274,-1.9273,-.0084;-4.5743,-1.9957,-.0132;-5.3378,-.777,-.0197;-4.6873,.4239,-.021;-3.2598,.4912,-.0158;-2.5711,1.7034,-.017;-1.1747,1.7792,-.0121;-.3693,2.9209,-.0126;.9815,2.9395,-.0078;2.7515,1.6652,.0028;1.4737,-.4659,.0046;-5.0992,-2.9497,-.0122;-6.4232,-.8255,-.0236;-5.2434,1.3567,-.0258;-3.1404,2.6256,-.0219;1.5605,3.8601,-.0086;-1.1256,-.6576,-.0045; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6641,1.6731,-.0013;.9709,.4941,-.0002;-.4599,.4875,-.0055;-2.4584,-.7404,-.0091;-3.2274,-1.9273,-.0084;-4.5743,-1.9957,-.0132;-5.3378,-.777,-.0197;-4.6873,.4239,-.021;-3.2598,.4912,-.0158;-2.5711,1.7034,-.017;-1.1747,1.7792,-.0121;-.3693,2.9209,-.0126;.9815,2.9395,-.0078;2.7515,1.6652,.0028;1.4737,-.4659,.0046;-5.0992,-2.9497,-.0122;-6.4232,-.8255,-.0236;-5.2434,1.3567,-.0258;-3.1404,2.6256,-.0219;1.5605,3.8601,-.0086;-1.1256,-.6576,-.0045; chk=acridine-H2+.a5.q0.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2+.a5.q0.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2+.a5.q0.m1.chk" Charge = 0 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 46 741.2107056306 21 21 21 1.00e+00 60 F 0.000000 1.367722 0.000000 2.432509 1.430755 0.000000 4.777061 3.644706 2.345597 0.000000 6.073672 4.846462 3.672886 1.414211 0.000000 7.237295 6.078500 4.805715 2.460261 1.348686 0.000000 7.418223 6.435431 5.039145 2.879602 2.403511 1.438060 0.000000 6.473157 5.658639 4.227943 2.514698 2.767592 2.422252 1.365779 0.000000 5.063836 4.230710 2.799972 1.469410 2.418715 2.812946 2.434402 1.429082 0.000000 4.235419 3.742790 2.436403 2.446410 3.689518 4.206679 3.715754 2.472919 1.394164 0.000000 2.840878 2.501036 1.476339 2.827738 4.236883 5.080054 4.885197 3.764979 2.450812 1.398469 0.000000 2.385835 2.772325 2.435148 4.215403 5.627931 6.469571 6.193588 4.988019 3.776053 2.516034 1.397242 0.000000 1.438711 2.445433 2.844253 5.037279 6.434251 7.431200 7.331114 6.201876 4.897198 3.761505 2.448566 1.350907 0.000000 1.087382 2.131240 3.420519 5.738474 6.975159 8.189623 8.449912 7.541691 6.124905 5.322801 3.927903 3.363996 2.181031 0.000000 2.147439 1.083723 2.155874 3.941719 4.923013 6.238535 6.818621 6.225000 4.829376 4.589902 3.472025 3.855859 3.440797 2.484815 0.000000 8.192245 6.978914 5.773870 3.443086 2.132850 1.088887 2.185787 3.398713 3.901724 5.295547 6.145241 7.538991 8.465048 9.106630 7.026556 0.000000 8.464537 7.510909 6.106177 3.965711 3.380413 2.188075 1.086512 2.138778 3.426478 4.608022 5.859263 7.119377 8.306888 9.506791 7.905132 2.503086 0.000000 6.914841 6.273914 4.861923 3.486325 3.853491 3.418578 2.135870 1.086027 2.164222 2.694684 4.090579 5.118963 6.422966 8.000904 6.960084 4.308926 2.480764 0.000000 4.898119 4.631028 3.428870 3.434406 4.553712 4.838644 4.050458 2.690780 2.137721 1.083759 2.140196 2.786822 4.133842 5.969721 5.554124 5.909418 4.763070 2.456133 0.000000 2.189498 3.417287 3.931480 6.108700 7.511157 8.480949 8.311994 7.130412 5.880900 4.660671 3.436821 2.146215 1.087582 2.497232 4.326894 9.524980 9.257143 7.249858 4.860338 0.000000 3.635196 2.391957 1.324536 1.335409 2.455526 3.699239 4.213902 3.722348 2.423828 2.768433 2.437306 3.657591 4.168778 4.519643 2.606370 4.587299 5.300299 4.584172 3.852186 5.255931 0.000000 C13H7N 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:3.6352,-.6587,0;2.4588,-1.3564,0;1.2027,-.6713,0;-1.1403,-.7814,0;-2.3868,-1.4495,-.0001;-3.5994,-.859,-.0001;-3.6794,.5769,0;-2.5299,1.3144,0;-1.2474,.6841,0;-.059,1.413,.0001;1.2004,.8051,0;2.4571,1.416,0;3.6489,.7799,-.0001;4.5835,-1.1907,.0001;2.4356,-2.4398,.0001;-4.5196,-1.441,0;-4.6533,1.0585,-.0001;-2.5665,2.3998,.0001;-.1122,2.4955,0;4.6005,1.3065,-.0003;.0668,-1.3526,0; 2.3241787 0.4623280 0.3856201 16 -554.301578904 PT23424.400S 2020-01-31T17:16:46.000 -14.33888 -10.24686 -10.24348 -10.22125 -10.21846 -10.21533 -10.20316 -10.20181 -10.20160 -10.20032 -10.19939 -10.19862 -10.19677 -10.19103 -0.97410 -0.87624 -0.86359 -0.82098 -0.77436 -0.76556 -0.73861 -0.68076 -0.65590 -0.60766 -0.59780 -0.57400 -0.54581 -0.51560 -0.49501 -0.49144 -0.46603 -0.45292 -0.44476 -0.43157 -0.41060 -0.41002 -0.39914 -0.38719 -0.38008 -0.35252 -0.32906 -0.28696 -0.28043 -0.26845 -0.23213 -0.19165 -0.16735 -0.09893 -0.05157 -0.01517 -0.00983 -0.00412 0.00263 0.00737 0.01776 0.02148 0.02712 0.03388 0.04157 0.04707 0.04829 0.06137 0.06497 0.07468 0.07541 0.07791 0.08983 0.09341 0.09548 0.09789 0.10274 0.10833 0.11033 0.11404 0.11496 0.11546 0.12563 0.12610 0.12845 0.13175 0.13478 0.13835 0.14191 0.14363 0.15804 0.16019 0.16479 0.16883 0.17841 0.18215 0.18362 0.18698 0.18899 0.19594 0.19971 0.20594 0.20909 0.21367 0.21989 0.22590 0.22851 0.23347 0.23922 0.24187 0.25010 0.25090 0.25490 0.25673 0.25787 0.26959 0.27686 0.27857 0.27938 0.28728 0.28780 0.29839 0.29954 0.30010 0.30141 0.30720 0.30861 0.31080 0.31628 0.32195 0.32653 0.33271 0.34502 0.35549 0.36232 0.36456 0.37875 0.38236 0.38435 0.39970 0.40149 0.40895 0.41592 0.42045 0.42394 0.42800 0.44303 0.44437 0.44871 0.45115 0.45650 0.46947 0.47014 0.47166 0.47169 0.48747 0.49874 0.50753 0.51042 0.51271 0.51839 0.51871 0.52816 0.53549 0.53854 0.53894 0.54495 0.54605 0.54913 0.55313 0.55602 0.57377 0.58441 0.58497 0.59089 0.59311 0.59670 0.61073 0.61326 0.62153 0.62344 0.62595 0.62856 0.64059 0.64134 0.64553 0.65011 0.65290 0.66136 0.66198 0.66968 0.67067 0.67759 0.68922 0.69545 0.69908 0.71162 0.71385 0.71768 0.71814 0.72628 0.73714 0.74091 0.74287 0.75028 0.75207 0.75351 0.76023 0.76831 0.77770 0.78682 0.79843 0.79949 0.80523 0.80579 0.81141 0.81184 0.83513 0.84074 0.84294 0.85867 0.87538 0.87726 0.88436 0.90520 0.90832 0.91593 0.91837 0.92045 0.92236 0.92966 0.95183 0.95211 0.95858 0.96067 0.96656 0.97155 0.98419 0.98523 0.98987 1.02179 1.03603 1.05235 1.06125 1.07228 1.07958 1.10099 1.11533 1.12495 1.12989 1.13481 1.14905 1.16233 1.16486 1.20006 1.20976 1.21317 1.21420 1.22460 1.23263 1.25388 1.26345 1.28574 1.29454 1.29637 1.29834 1.30905 1.31482 1.31777 1.33605 1.34054 1.34788 1.36574 1.36873 1.38595 1.39750 1.40069 1.40814 1.42056 1.42771 1.43070 1.43345 1.43686 1.44433 1.44788 1.45169 1.48209 1.48591 1.50462 1.50612 1.51041 1.51351 1.53043 1.53289 1.53786 1.55438 1.56045 1.56265 1.57349 1.58235 1.59879 1.61637 1.63131 1.65100 1.65794 1.67074 1.67371 1.69064 1.70839 1.70880 1.72330 1.72615 1.74057 1.74712 1.76072 1.77564 1.79749 1.79968 1.81580 1.83665 1.84994 1.87843 1.88600 1.89074 1.91983 1.92407 1.92498 1.95316 1.96802 1.97829 1.98099 1.99811 2.00784 2.01498 2.01611 2.03192 2.03691 2.04216 2.04362 2.05407 2.07911 2.09392 2.10063 2.11178 2.11767 2.15360 2.16682 2.16907 2.20348 2.23076 2.26400 2.28426 2.30050 2.31471 2.31484 2.32958 2.34957 2.36761 2.37315 2.37658 2.41083 2.42268 2.43955 2.45996 2.49477 2.51248 2.53538 2.54249 2.56406 2.57278 2.59070 2.61282 2.61945 2.63282 2.64313 2.66520 2.67180 2.67682 2.68300 2.69599 2.71410 2.71855 2.72937 2.73138 2.75834 2.76130 2.77567 2.77848 2.78148 2.79600 2.79766 2.80675 2.81260 2.82843 2.84672 2.85028 2.86031 2.86511 2.88481 2.88712 2.90403 2.92109 2.92174 2.94177 2.94417 2.95768 2.96290 2.96304 2.97451 2.97954 2.98802 3.00091 3.00900 3.02937 3.03450 3.04510 3.04938 3.06424 3.06992 3.07896 3.09727 3.10358 3.10620 3.10823 3.12440 3.13195 3.13332 3.15872 3.17332 3.18590 3.19416 3.21474 3.22909 3.24601 3.25420 3.26079 3.27201 3.28187 3.29646 3.32216 3.32352 3.33141 3.33231 3.33591 3.36402 3.37500 3.38543 3.39308 3.40752 3.43297 3.44345 3.45418 3.47025 3.50064 3.52005 3.52803 3.53319 3.55951 3.56503 3.57879 3.59047 3.61609 3.63914 3.67238 3.67705 3.69149 3.70603 3.71001 3.71632 3.73007 3.73608 3.76645 3.78070 3.79238 3.80189 3.80912 3.81883 3.81964 3.84501 3.84912 3.86783 3.87748 3.89133 3.92564 3.93325 3.94551 3.95655 3.98962 3.99685 4.00885 4.05006 4.05721 4.08340 4.11208 4.11521 4.16648 4.19045 4.20195 4.21392 4.22189 4.23095 4.27772 4.30795 4.33053 4.34090 4.35395 4.36511 4.38222 4.38755 4.39645 4.41072 4.41251 4.43718 4.44048 4.44946 4.47216 4.47349 4.48889 4.50787 4.53127 4.54722 4.55714 4.58498 4.60276 4.64069 4.65938 4.66945 4.68703 4.70496 4.71905 4.73685 4.76514 4.77735 4.81298 4.82070 4.84722 4.85508 4.91457 4.95087 4.96851 4.96998 4.98483 5.01957 5.04027 5.04207 5.11416 5.16931 5.21034 5.31802 5.32922 5.41778 5.46991 5.57633 5.63136 5.66432 5.69226 5.78128 5.84301 5.87465 5.94200 5.97421 6.09141 6.32782 6.38021 6.42781 6.56906 6.81314 7.08503 7.10156 7.10733 7.11978 7.15042 7.16947 7.19720 7.21600 7.22469 7.22959 7.23798 7.23804 7.27585 7.27685 7.31779 7.33738 7.34515 7.34641 7.36027 7.36737 7.45095 7.45598 7.47035 7.48003 7.48633 7.50235 7.50658 7.52493 7.53400 7.54316 7.58016 7.59484 7.59916 7.62359 7.63304 7.66224 7.69301 7.72810 7.78033 7.83059 7.83448 7.85269 7.86840 7.89555 7.91150 7.94755 7.98581 8.01193 8.05588 8.08127 8.09323 8.15073 8.17130 8.18674 8.24727 8.25894 8.34588 8.36785 8.37882 8.38162 8.39667 8.40576 8.40609 8.41092 8.43455 8.43895 8.44247 8.44464 8.46455 8.51891 8.54370 8.64156 8.66620 8.69300 8.75816 8.83208 8.94189 9.29566 9.31212 9.46340 9.50491 9.62773 9.65777 9.66841 9.75029 9.75678 10.36191 10.47054 10.72918 11.23268 11.44037 24.71802 24.82207 25.10081 25.13856 25.27008 25.34202 25.51630 25.51873 25.81129 25.89170 25.90175 26.03072 26.05209 36.35125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C H H H H H H H N -0.094557 0.319191 -0.134288 -0.433301 0.929842 -0.373408 -0.370512 0.024593 0.307411 0.239693 0.415067 0.143966 -0.341197 0.059871 0.050094 0.067550 0.060156 0.032965 0.049001 0.059024 -1.011161 -0.00000 -0.2701 1.5945 0.0000 1.6172 -64.3299 -81.2433 -85.0739 -7.5494 -0.0011 -0.0007 12.5524 -4.3609 -8.1915 -7.5494 -0.0011 -0.0007 -2.2724 10.6457 0.0002 -1.8341 -6.9642 -0.0021 -0.0316 -1.3733 0.0004 -0.0011 -2628.5809 -716.4723 -99.8007 -38.4669 -0.0183 -79.5358 -0.0033 -0.0018 -0.0010 -618.5936 -593.2238 -147.2942 -0.0124 -0.0053 -5.4701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2020-01-31T00:00:00.000 0 acridine-H2+.a5.q0.m1 0 1 Version=EM64L-G16RevB.01 State=1-A HF=-554.3015789 RMSD=5.124e-09 Dipole=-0.3959546,0.498019,-0.0029856 Quadrupole=11.1468829,-5.0568884,-6.0899945,2.3220117,0.0562305,0.0045733 PG=C01 [X(C13H7N1)] 0 1.6641452958 1.673079114 -0.0012727118 0 0.9708595828 0.4940894995 -0.0001988116 0 -0.4598700309 0.4874828118 -0.005511805 0 -2.4584074192 -0.7403859005 -0.0091234333 0 -3.2273740224 -1.9272647335 -0.0084398849 0 -4.5743145317 -1.9956966761 -0.0132099419 0 -5.3377560899 -0.7770376259 -0.019747234 0 -4.6873063915 0.4239061887 -0.0209513141 0 -3.2598202374 0.4912217873 -0.0158420607 0 -2.5711358664 1.703412709 -0.0169762114 0 -1.174729868 1.7791908085 -0.0120599295 0 -0.3693081728 2.9209354945 -0.0126074522 0 0.9814627603 2.9394878119 -0.007800402 0 2.7514910219 1.6652110467 0.0028210437 0 1.4737187409 -0.4658923772 0.0046048586 0 -5.0991541407 -2.9497498635 -0.0121695609 0 -6.4231776271 -0.8255394772 -0.023641751 0 -5.2434126724 1.3567389697 -0.0258065013 0 -3.1404204819 2.6255965922 -0.0219392699 0 1.5605031085 3.8601106493 -0.0086295398 0 -1.125574608 -0.657607259 -0.0044760871