Gaussian 16 GINC-CIBELES15 ZGHIDA acridine-H2.c6.q2.m1 EM64L-G16RevB.01 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 45 45 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.c6.q2.m1.gjf-176144/Gau-3411.inp" -scrdir="/temporal/zghida/acridine-H2.c6.q2.m1.gjf-176144/" chk=acridine-H2.c6.q2.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.c6.q2.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 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 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 -179.9844 -0.0673 179.8829 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 738.8947548172 21 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.01680 0.01698 0.01710 0.01766 0.01803 0.01822 0.01904 0.01960 0.01999 0.02052 0.02074 0.02102 0.02147 0.02227 0.02330 0.02388 0.02561 0.11178 0.15409 0.15999 0.16001 0.16017 0.16042 0.16121 0.16249 0.19795 0.22487 0.23065 0.23915 0.24470 0.24785 0.25362 0.26986 0.32772 0.33593 0.33640 0.33662 0.33678 0.33699 0.33742 0.34150 0.37609 0.38724 0.39277 0.40183 0.40958 0.42771 0.43115 0.43783 0.44992 0.47371 0.50071 0.51295 0.52312 0.55001 0.62933 -7.76165181e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.46749 2.77920 2.05608 2.59666 2.82887 2.49204 2.71559 2.73563 2.52789 2.64060 2.05682 2.55853 2.05368 2.47140 2.77913 2.05293 2.64209 2.64972 2.05346 2.70322 2.58135 2.05165 2.05456 1.86854 2.26860 2.14604 2.54209 1.79440 2.30733 2.18146 2.10885 2.04801 2.12632 2.12739 2.09141 2.06436 1.82724 2.19038 2.26552 2.60076 1.81559 2.28656 2.18102 2.08651 2.08130 2.11537 2.10763 2.10884 2.06671 1.99528 2.12462 2.16329 2.12609 2.07274 2.08435 2.11062 2.01582 2.15674 2.07438 0.00284 -3.13917 -0.00140 3.14031 3.14058 -0.00090 -0.00229 3.13994 -3.14045 0.00034 0.00056 3.14135 3.14109 0.00027 0.00026 -3.13452 3.14089 0.00611 -0.00352 -3.14091 3.13908 0.00169 3.14117 -0.00140 -0.00044 -3.13279 3.13444 0.00210 0.00740 3.13919 -0.01024 3.12595 0.00606 -3.13982 -3.13055 0.00675 -0.00079 3.14141 -3.13810 0.00409 -0.00024 -3.14101 3.14076 -0.00001 0.00008 3.14129 3.14079 -0.00119 0.00050 -3.14122 -3.14070 0.00076 0.00011 -0.00012 -0.00001 -0.00016 -0.00003 0.00003 -0.00008 0.00003 -0.00009 0.00009 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00010 0.00004 0.00001 -0.00006 0.00008 0.00000 0.00001 0.00005 -0.00009 0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00007 0.00005 -0.00005 -0.00000 -0.00006 0.00002 0.00004 0.00003 0.00001 -0.00007 0.00007 -0.00002 -0.00002 0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00006 -0.00008 -0.00004 0.00002 0.00003 -0.00003 0.00003 -0.00000 -0.00005 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00016 -0.00027 0.00002 -0.00022 -0.00065 0.00012 0.00005 0.00045 -0.00029 -0.00006 0.00007 0.00011 -0.00000 0.00008 -0.00018 0.00004 -0.00029 0.00029 0.00002 -0.00004 0.00014 -0.00002 0.00001 0.00027 -0.00060 0.00033 -0.00024 -0.00004 0.00005 -0.00001 -0.00009 -0.00005 0.00014 0.00027 -0.00036 0.00009 -0.00026 0.00039 -0.00014 0.00011 0.00016 -0.00066 0.00050 -0.00019 -0.00025 0.00044 0.00000 0.00013 -0.00014 0.00016 0.00035 -0.00051 -0.00016 0.00002 0.00015 -0.00022 0.00023 -0.00001 -0.00003 -0.00189 -0.00167 0.00072 0.00059 0.00051 0.00038 0.00180 0.00136 -0.00044 -0.00056 -0.00005 -0.00016 0.00046 -0.00006 0.00016 0.00038 0.00005 0.00027 -0.00013 -0.00006 -0.00001 0.00006 0.00017 0.00005 -0.00010 0.00029 -0.00032 0.00007 0.00003 -0.00038 0.00000 -0.00024 0.00005 -0.00003 0.00027 0.00020 -0.00017 -0.00005 -0.00009 0.00003 0.00016 0.00027 0.00004 0.00016 0.00016 0.00016 0.00003 0.00003 -0.00023 -0.00008 -0.00023 -0.00009 0.00015 -0.00022 -0.00000 -0.00009 0.00021 0.00012 -0.00009 -0.00012 0.00002 0.00013 0.00003 -0.00009 -0.00003 -0.00003 0.00007 -0.00001 -0.00002 0.00001 0.00001 -0.00009 0.00010 0.00001 0.00001 0.00013 -0.00027 0.00015 -0.00005 -0.00009 0.00008 0.00000 0.00001 -0.00011 0.00010 0.00009 -0.00003 -0.00007 -0.00014 -0.00014 0.00028 0.00006 0.00004 -0.00018 0.00014 -0.00007 0.00005 0.00002 -0.00001 0.00008 -0.00006 -0.00003 0.00007 -0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00010 -0.00007 -0.00011 0.00001 0.00022 0.00020 0.00029 0.00001 0.00011 -0.00021 0.00011 0.00014 0.00021 -0.00014 -0.00008 -0.00029 0.00009 0.00001 0.00022 0.00017 0.00038 0.00011 0.00028 -0.00006 0.00011 -0.00023 -0.00007 -0.00012 0.00035 -0.00033 0.00015 0.00023 -0.00028 -0.00013 -0.00060 -0.00008 -0.00024 0.00036 0.00019 -0.00016 -0.00019 0.00000 -0.00002 0.00017 0.00011 0.00019 0.00013 -0.00007 0.00006 0.00000 0.00013 -0.00017 -0.00027 -0.00029 -0.00040 0.00031 -0.00049 0.00001 -0.00032 -0.00044 0.00025 -0.00004 0.00033 -0.00027 0.00008 0.00009 0.00002 -0.00003 0.00005 -0.00011 0.00003 -0.00032 0.00030 0.00004 -0.00013 0.00024 -0.00001 0.00002 0.00041 -0.00088 0.00047 -0.00027 -0.00012 0.00013 -0.00001 -0.00008 -0.00016 0.00024 0.00036 -0.00038 0.00002 -0.00040 0.00025 0.00013 0.00017 0.00020 -0.00084 0.00064 -0.00025 -0.00020 0.00045 -0.00001 0.00021 -0.00020 0.00013 0.00042 -0.00055 -0.00018 0.00003 0.00016 -0.00025 0.00033 -0.00008 -0.00014 -0.00188 -0.00145 0.00092 0.00088 0.00052 0.00049 0.00159 0.00146 -0.00030 -0.00035 -0.00019 -0.00024 0.00018 0.00003 0.00017 0.00060 0.00023 0.00065 -0.00002 0.00022 -0.00007 0.00016 -0.00007 -0.00001 -0.00023 0.00064 -0.00065 0.00022 0.00026 -0.00066 -0.00013 -0.00084 -0.00003 -0.00027 0.00064 0.00039 -0.00033 -0.00023 -0.00009 0.00001 0.00033 0.00038 0.00023 0.00029 0.00009 0.00022 0.00003 0.00016 -0.00039 -0.00036 -0.00052 -0.00048 2.46780 2.77871 2.05610 2.59635 2.82843 2.49229 2.71555 2.73596 2.52761 2.64068 2.05691 2.55854 2.05365 2.47145 2.77902 2.05296 2.64177 2.65002 2.05350 2.70309 2.58159 2.05164 2.05458 1.86895 2.26772 2.14651 2.54181 1.79428 2.30745 2.18145 2.10877 2.04785 2.12656 2.12775 2.09103 2.06438 1.82685 2.19063 2.26565 2.60093 1.81579 2.28572 2.18167 2.08625 2.08110 2.11582 2.10763 2.10905 2.06651 1.99540 2.12504 2.16274 2.12591 2.07277 2.08451 2.11037 2.01615 2.15667 2.07423 0.00096 -3.14062 -0.00048 3.14119 3.14110 -0.00041 -0.00071 3.14140 -3.14075 -0.00001 0.00038 3.14111 3.14127 0.00029 0.00043 -3.13392 3.14112 0.00676 -0.00354 -3.14069 3.13900 0.00185 3.14110 -0.00141 -0.00067 -3.13215 3.13379 0.00232 0.00766 3.13853 -0.01037 3.12511 0.00604 -3.14009 -3.12992 0.00714 -0.00112 3.14117 -3.13819 0.00410 0.00009 -3.14063 3.14099 0.00028 0.00017 3.14150 3.14082 -0.00103 0.00011 -3.14157 -3.14122 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000039 0.001371 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.633926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3057 1.4707 1.088 1.3741 1.497 1.3187 1.437 1.4476 1.3377 1.3973 1.0884 1.3539 1.0868 1.3078 1.4707 1.0864 1.3981 1.4022 1.0866 1.4305 1.366 1.0857 1.0872 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 107.0597 129.9813 122.959 145.6508 102.8117 132.2 124.9883 120.8283 117.3424 121.8292 121.8906 119.8292 118.279 104.6934 125.4994 129.8048 149.0123 104.0256 131.0102 124.9634 119.5482 119.2497 121.2017 120.7586 120.8279 118.4136 114.321 121.7317 123.9473 121.8162 118.7594 119.4244 120.9298 115.498 123.5722 118.8532 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 0.1629 -179.8614 -0.0802 179.9265 179.9419 -0.0513 -0.1315 179.9053 -179.9345 0.0194 0.0322 179.9861 179.9714 0.0152 0.015 -179.595 179.9599 0.3499 -0.2018 -179.9607 179.8558 0.0969 179.9757 -0.08 -0.0253 -179.4955 179.5905 0.1203 0.4239 179.8624 -0.5865 179.1039 0.3475 -179.8985 -179.3675 0.3865 -0.0453 179.9893 -179.8001 0.2346 -0.0139 -179.9666 179.9523 -0.0005 0.0045 179.9824 179.9539 -0.0682 0.0287 -179.9786 -179.9491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006;-1.1211,-.7376,-.008; 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2.2752937 0.4759460 0.3936107 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 0.040337562 -0.051369017 0.012042311 -0.045277247 0.099235698 -0.014343964 -0.011858454 -0.123091389 0.003049147 0.044808959 0.006118946 0.000496396 0.037527016 0.007302250 -0.013035034 -0.079152560 -0.018437005 -0.022026511 0.107624636 -0.000957047 0.023192161 -0.064092473 0.017083345 -0.008670157 0.006810734 -0.001806126 0.018430212 -0.015940095 -0.002884928 0.000759640 0.014784189 0.037811884 -0.004819489 -0.014298785 -0.001787377 0.001067186 -0.004827209 0.015937098 -0.003100631 -0.003667810 0.002478044 0.002101402 -0.008856427 0.004631498 0.007099078 0.007508504 0.002690221 0.006509419 0.003935535 -0.003338307 -0.009849875 0.007463064 -0.006501158 -0.000785157 0.006735666 -0.006126180 0.002681897 0.000029738 -0.009921138 -0.003750673 -0.029594544 0.032930689 0.002952640 0.123091389 0.032040011 10 -553.489350810 PT3712.900S 2020-01-30T16:12:27.000 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 -0.055176 0.223609 0.271559 0.280133 -0.009338 -0.075908 0.212870 -0.081736 0.120077 -0.055875 0.121703 -0.066622 -0.057603 0.263079 0.242599 0.250172 0.240520 0.218693 0.218500 0.240642 -0.501897 2.00000 -14.67086 -10.64487 -10.62000 -10.59549 -10.57375 -10.56923 -10.56886 -10.56275 -10.56146 -10.55738 -10.55068 -10.54733 -10.53438 -10.51886 -1.29499 -1.23262 -1.20433 -1.15214 -1.11296 -1.10270 -1.06649 -1.01740 -0.97234 -0.94578 -0.91303 -0.88609 -0.87995 -0.83678 -0.82452 -0.80943 -0.79508 -0.77292 -0.76556 -0.76270 -0.74521 -0.72580 -0.72062 -0.70853 -0.69691 -0.67068 -0.65007 -0.60128 -0.59297 -0.58727 -0.54935 -0.46428 -0.45554 -0.41032 -0.36081 -0.33432 -0.28860 -0.27403 -0.18952 -0.18535 -0.18067 -0.16428 -0.14640 -0.12843 -0.12690 -0.12128 -0.10628 -0.09855 -0.09173 -0.06432 -0.05351 -0.04149 -0.02925 0.01402 0.01864 0.02469 0.04802 0.08247 0.10320 0.13056 0.14752 0.15633 0.17263 0.17846 0.19266 0.20311 0.20900 0.22735 0.23315 0.24449 0.25391 0.25508 0.26742 0.27796 0.27940 0.29717 0.30338 0.30493 0.30978 0.31027 0.32872 0.33793 0.35067 0.36108 0.36306 0.40966 0.42520 0.43417 0.45374 0.47591 0.48991 0.50019 0.50317 0.50329 0.50946 0.53135 0.53680 0.55818 0.56819 0.58508 0.59389 0.60980 0.61046 0.63999 0.65329 0.67242 0.70287 0.72894 0.75705 0.77761 0.78505 0.79900 0.82791 0.88009 0.88725 0.89594 0.90801 0.92025 0.94025 0.96894 0.98493 0.98551 0.99848 1.03066 1.03634 1.04598 1.05880 1.06090 1.07959 1.11989 1.12347 1.19697 1.24465 1.24909 1.28262 1.30746 1.33717 1.36754 1.39793 1.42164 1.43813 1.44352 1.45912 1.45956 1.48401 1.49750 1.51837 1.52120 1.54339 1.56110 1.59022 1.61115 1.62462 1.64726 1.66091 1.67191 1.68967 1.71410 1.74366 1.76015 1.76876 1.82064 1.83450 1.86142 1.86384 1.89124 1.90113 1.92623 1.95090 1.95210 1.97930 1.99074 2.01732 2.04983 2.06905 2.07752 2.10713 2.13852 2.14535 2.17072 2.17388 2.18357 2.19181 2.20927 2.22370 2.24366 2.25764 2.26794 2.29838 2.30730 2.34222 2.35886 2.37926 2.38275 2.40718 2.41156 2.44330 2.47930 2.49070 2.50844 2.54634 2.56356 2.67184 2.69480 2.75885 2.82209 2.87477 2.89177 2.92922 2.94826 2.99930 3.02091 3.12855 3.20473 3.26138 3.31638 3.40374 3.73316 3.75040 3.80148 3.83064 3.84219 3.85533 3.94528 4.05998 4.08230 4.11560 4.19780 4.26808 4.38331 4.53892 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 -0.042207 0.229488 0.374849 0.332826 -0.105046 -0.032658 0.253149 -0.034678 0.028469 -0.056711 0.020990 -0.010554 -0.129775 0.277882 0.247527 0.276511 0.270269 0.206109 0.205930 0.238955 -0.551324 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3276 1.6900 -0.0009 2.1491 34.8407 -44.5678 -77.5322 -5.0099 -0.0172 -0.0452 63.9271 -15.4814 -48.4458 -5.0099 -0.0172 -0.0452 -3.0183 23.3065 -0.0067 -7.2457 -29.3217 0.0817 -0.3779 -1.3037 -0.0568 0.2101 -892.7413 -472.3698 -76.1952 -21.1346 -0.7828 -21.2784 -0.3459 -0.0075 -0.0358 -309.0096 -502.6640 -125.8677 -0.4784 0.1078 -0.4500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -553.4893508 6.658E-9 8.096E-5 33.381354,2.6359772,-36.0173312,25.4743383,0.1997087,-0.0319935 C01 [X(C13H7N1)] -0.8003761 0.2725925 -0.0038639 -0.000048158 0.000284121 0.000032498 -0.000178797 -0.000167395 -0.000039726 0.000110503 0.000089087 0.000013249 0.000112507 -0.000015638 -0.000010025 0.000075456 0.000146567 -0.000013654 -0.000157713 -0.000063279 -0.000056437 0.000035925 -0.000007444 0.000037673 0.000055060 0.000048515 0.000019273 0.000014160 0.000105856 0.000021606 -0.000091147 -0.000079951 -0.000012065 0.000177643 -0.000037030 -0.000002802 -0.000169928 0.000005536 -0.000006428 0.000172434 -0.000121340 0.000009879 -0.000010129 -0.000064213 0.000000638 0.000032590 -0.000012643 0.000016017 0.000016702 0.000005209 0.000014869 -0.000054194 -0.000042732 -0.000020093 0.000010444 0.000021505 -0.000006451 -0.000005245 -0.000002152 0.000013885 -0.000008172 0.000015838 -0.000018806 -0.000089941 -0.000108419 0.000006899 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:1.7031,1.6524,-.0024;.8097,.7001,-.0025;-.5319,.4032,-.0072;-2.5233,-.7217,-.0119;-3.2026,-1.988,-.0121;-4.597,-2.0777,-.0162;-5.0238,-.7928,-.0187;-4.7382,.4834,-.0241;-3.268,.5197,-.0155;-2.5734,1.733,-.016;-1.1714,1.7567,-.0121;-.3927,2.9567,-.0116;.973,2.929,-.0067;2.7895,1.5918,.0006;-2.6265,-2.9114,-.0027;-5.1701,-3.0011,-.0088;-5.3824,1.3581,-.0372;-3.1065,2.6799,-.0189;-.9068,3.913,-.0156;1.5924,3.8225,-.0059;-1.1857,-.742,-.007; Gaussian 16 GINC-CIBELES15 ZGHIDA acridine-H2.c6.q2.m1 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7031,1.6524,-.0024;.8097,.7001,-.0025;-.5319,.4032,-.0072;-2.5233,-.7217,-.0119;-3.2026,-1.988,-.0121;-4.597,-2.0777,-.0162;-5.0238,-.7928,-.0187;-4.7382,.4834,-.0241;-3.268,.5197,-.0155;-2.5734,1.733,-.016;-1.1714,1.7567,-.0121;-.3927,2.9567,-.0116;.973,2.929,-.0067;2.7895,1.5918,.0006;-2.6265,-2.9114,-.0027;-5.1701,-3.0011,-.0088;-5.3824,1.3581,-.0372;-3.1065,2.6799,-.0189;-.9068,3.913,-.0156;1.5924,3.8225,-.0059;-1.1857,-.742,-.007; acridine-H2.c6.q2.m1 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 14 3 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3057 1.4707 1.088 1.3741 1.497 1.3187 1.437 1.4476 1.3377 1.3973 1.0884 1.3539 1.0868 1.3078 1.4707 1.0864 1.3981 1.4022 1.0866 1.4305 1.366 1.0857 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 2 2 11 5 5 9 4 4 6 5 5 7 6 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 11 21 21 9 21 21 6 15 15 7 16 16 8 9 17 17 8 10 10 11 18 18 10 12 12 13 19 19 12 20 20 4 107.0597 129.9813 122.959 145.6508 102.8117 132.2 124.9883 120.8283 117.3424 121.8292 121.8906 119.8292 118.279 104.6934 125.4994 129.8048 149.0123 104.0256 131.0102 124.9634 119.5482 119.2497 121.2017 120.7586 120.8279 118.4136 114.321 121.7317 123.9473 121.8162 118.7594 119.4244 120.9298 115.498 123.5722 118.8532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 14 2 2 14 14 1 1 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 15 15 5 16 6 6 7 7 17 17 4 4 8 8 9 9 18 18 3 3 10 10 11 11 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 13 13 13 13 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 12 20 12 20 11 21 10 12 10 12 4 4 6 15 6 15 8 10 8 10 3 3 7 16 7 16 8 8 9 17 4 10 4 10 11 18 11 18 3 12 3 12 13 19 13 19 1 20 1 20 0.1629 -179.8614 -0.0802 179.9265 179.9419 -0.0513 -0.1315 179.9053 -179.9345 0.0194 0.0322 179.9861 179.9714 0.0152 0.015 -179.595 179.9599 0.3499 -0.2018 -179.9607 179.8558 0.0969 179.9757 -0.08 -0.0253 -179.4955 179.5905 0.1203 0.4239 179.8624 -0.5865 179.1039 0.3475 -179.8985 -179.3675 0.3865 -0.0453 179.9893 -179.8001 0.2346 -0.0139 -179.9666 179.9523 -0.0005 0.0045 179.9824 179.9539 -0.0682 0.0287 -179.9786 -179.9491 0.0436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00100 0.00334 0.00675 0.01265 0.01419 0.01549 0.01626 0.01698 0.01832 0.01990 0.02211 0.02361 0.02438 0.02604 0.02645 0.02788 0.03134 0.03397 0.05642 0.06484 0.08813 0.10170 0.10880 0.11142 0.11772 0.11918 0.12456 0.14546 0.16570 0.16805 0.17256 0.18447 0.19161 0.20395 0.21803 0.22515 0.26792 0.31972 0.33710 0.34409 0.35939 0.36017 0.36113 0.36137 0.36234 0.36360 0.36456 0.37538 0.41442 0.42241 0.44161 0.48880 0.50259 0.52615 0.57908 0.59290 0.59521 Angle between quadratic step and forces= 79.59 degrees. 1 2 3 0.00241708 0.00000873 0.00000000 0.00000952 0.00000391 0.00000391 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 2.46749 2.77920 2.05608 2.59666 2.82887 2.49204 2.71559 2.73563 2.52789 2.64060 2.05682 2.55853 2.05368 2.47140 2.77913 2.05293 2.64209 2.64972 2.05346 2.70322 2.58135 2.05165 2.05456 1.86854 2.26860 2.14604 2.54209 1.79440 2.30733 2.18146 2.10885 2.04801 2.12632 2.12739 2.09141 2.06436 1.82724 2.19038 2.26552 2.60076 1.81559 2.28656 2.18102 2.08651 2.08130 2.11537 2.10763 2.10884 2.06671 1.99528 2.12462 2.16329 2.12609 2.07274 2.08435 2.11062 2.01582 2.15674 2.07438 0.00284 -3.13917 -0.00140 3.14031 3.14058 -0.00090 -0.00229 3.13994 -3.14045 0.00034 0.00056 3.14135 3.14109 0.00027 0.00026 -3.13452 3.14089 0.00611 -0.00352 -3.14091 3.13908 0.00169 3.14117 -0.00140 -0.00044 -3.13279 3.13444 0.00210 0.00740 3.13919 -0.01024 3.12595 0.00606 -3.13982 -3.13055 0.00675 -0.00079 3.14141 -3.13810 0.00409 -0.00024 -3.14101 3.14076 -0.00001 0.00008 3.14129 3.14079 -0.00119 0.00050 -3.14122 -3.14070 0.00076 0.00011 -0.00012 -0.00001 -0.00016 -0.00003 0.00003 -0.00008 0.00003 -0.00009 0.00009 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00010 0.00004 0.00001 -0.00006 0.00008 0.00000 0.00001 0.00005 -0.00009 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00007 0.00005 -0.00005 -0.00000 -0.00006 0.00002 0.00004 0.00003 0.00001 -0.00007 0.00007 -0.00002 -0.00002 0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00006 -0.00008 -0.00004 0.00001 0.00003 -0.00003 0.00003 -0.00000 -0.00005 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 -0.00113 0.00005 -0.00069 0.00019 0.00017 -0.00015 0.00021 -0.00028 0.00033 0.00011 -0.00011 -0.00007 0.00015 -0.00019 0.00004 -0.00038 0.00032 0.00004 -0.00029 0.00042 -0.00001 0.00000 0.00092 -0.00176 0.00084 -0.00025 -0.00058 0.00065 -0.00007 -0.00003 -0.00028 0.00031 0.00058 -0.00044 -0.00019 -0.00069 -0.00008 0.00066 0.00011 0.00047 -0.00133 0.00082 -0.00050 -0.00018 0.00067 0.00012 0.00024 -0.00035 -0.00006 0.00068 -0.00062 -0.00017 -0.00004 0.00021 -0.00060 0.00080 -0.00019 -0.00012 -0.00259 -0.00162 0.00116 0.00172 0.00028 0.00084 0.00237 0.00239 0.00009 -0.00077 0.00008 -0.00078 0.00024 0.00025 0.00037 0.00782 -0.00043 0.00702 -0.00322 0.00137 -0.00238 0.00221 -0.00058 -0.00139 -0.00062 0.00985 -0.00796 0.00251 0.00712 -0.00399 -0.00960 -0.01595 0.00555 0.00087 0.01141 0.00673 -0.00183 -0.00124 0.00283 0.00342 0.00075 0.00163 0.00017 0.00105 0.00038 0.00053 -0.00056 -0.00041 -0.00057 -0.00117 -0.00072 -0.00133 0.00054 -0.00113 0.00005 -0.00069 0.00019 0.00017 -0.00015 0.00021 -0.00028 0.00033 0.00011 -0.00011 -0.00007 0.00015 -0.00020 0.00004 -0.00038 0.00032 0.00004 -0.00029 0.00042 -0.00001 0.00000 0.00092 -0.00176 0.00084 -0.00025 -0.00058 0.00065 -0.00007 -0.00002 -0.00028 0.00031 0.00058 -0.00045 -0.00020 -0.00070 -0.00010 0.00064 0.00011 0.00046 -0.00133 0.00082 -0.00051 -0.00018 0.00066 0.00012 0.00024 -0.00035 -0.00006 0.00068 -0.00062 -0.00017 -0.00004 0.00021 -0.00060 0.00080 -0.00019 -0.00012 -0.00259 -0.00162 0.00116 0.00172 0.00028 0.00084 0.00237 0.00238 0.00009 -0.00077 0.00008 -0.00078 0.00024 0.00025 0.00037 0.00781 -0.00043 0.00701 -0.00322 0.00137 -0.00238 0.00221 -0.00058 -0.00139 -0.00062 0.00985 -0.00796 0.00251 0.00712 -0.00400 -0.00960 -0.01595 0.00555 0.00087 0.01141 0.00673 -0.00183 -0.00124 0.00283 0.00343 0.00075 0.00163 0.00018 0.00105 0.00038 0.00053 -0.00056 -0.00041 -0.00057 -0.00117 -0.00072 -0.00133 2.46803 2.77807 2.05613 2.59598 2.82907 2.49222 2.71544 2.73584 2.52761 2.64094 2.05693 2.55842 2.05361 2.47154 2.77894 2.05298 2.64171 2.65004 2.05350 2.70293 2.58178 2.05163 2.05456 1.86946 2.26684 2.14688 2.54184 1.79382 2.30798 2.18138 2.10883 2.04773 2.12663 2.12798 2.09097 2.06416 1.82654 2.19028 2.26616 2.60087 1.81605 2.28523 2.18184 2.08600 2.08112 2.11603 2.10775 2.10908 2.06635 1.99522 2.12530 2.16267 2.12593 2.07270 2.08456 2.11002 2.01662 2.15655 2.07426 0.00025 -3.14080 -0.00024 -3.14115 3.14086 -0.00005 0.00008 -3.14086 -3.14036 -0.00043 0.00064 3.14057 3.14133 0.00052 0.00063 -3.12671 3.14046 0.01312 -0.00674 -3.13954 3.13670 0.00390 3.14059 -0.00278 -0.00107 -3.12294 3.12648 0.00461 0.01452 3.13520 -0.01984 3.11000 0.01161 -3.13896 -3.11914 0.01347 -0.00263 3.14016 -3.13527 0.00752 0.00051 -3.13938 3.14094 0.00104 0.00045 -3.14137 3.14022 -0.00160 -0.00006 3.14079 -3.14143 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000039 0.016324 0.002417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.133684e-06 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 45 746.3611402851 21 21 21 1.00e+00 60 F 0.000000 1.305742 0.000000 2.560420 1.374094 0.000000 4.847557 3.623609 2.287150 0.000000 6.108911 4.829594 3.584796 1.437029 0.000000 7.321608 6.078630 4.762410 2.477762 1.397346 0.000000 7.157555 6.021546 4.648407 2.501545 2.178394 1.353914 0.000000 6.546537 5.552164 4.207060 2.521564 2.909681 2.565023 1.307808 0.000000 5.098541 4.081720 2.738568 1.447633 2.508556 2.917661 2.192133 1.470654 0.000000 4.277259 3.537275 2.436384 2.455265 3.773901 4.314752 3.519164 2.499602 1.398134 0.000000 2.876422 2.245292 1.496976 2.823171 4.260177 5.141800 4.619654 3.787264 2.434351 1.402171 0.000000 2.468606 2.557001 2.557287 4.250894 5.687352 6.559099 5.958667 5.000016 3.769130 2.500508 1.430482 0.000000 1.470688 2.234864 2.940104 5.054850 6.450792 7.489488 7.057847 6.212752 4.877573 3.742574 2.443877 1.365994 0.000000 1.088033 2.171283 3.527641 5.794621 6.979982 8.247799 8.169069 7.608833 6.151619 5.364703 3.964306 3.462594 2.255623 0.000000 6.290822 4.985106 3.921046 2.192195 1.088420 2.139704 3.199357 3.998091 3.490594 4.644817 4.889737 6.278970 6.860571 7.043596 0.000000 8.300344 7.032569 5.753437 3.493014 2.212981 1.086760 2.213144 3.511206 4.001711 5.399530 6.215013 7.636657 8.538331 9.189615 2.545147 0.000000 7.091714 6.227073 4.943668 3.535634 3.993558 3.524436 2.180626 1.086364 2.274666 2.834038 4.229911 5.239572 6.546716 8.175290 5.081811 4.364400 0.000000 4.918174 4.388226 3.436836 3.451260 4.668931 4.985637 3.966827 2.736222 2.166267 1.086644 2.144037 2.727847 4.087076 5.995549 5.611946 6.044179 2.631987 0.000000 3.452853 3.642681 3.529731 4.908509 6.331885 7.036075 6.252529 5.142118 4.133986 2.744012 2.172428 1.085685 2.121747 4.364690 7.037803 8.122808 5.153554 2.521737 0.000000 2.172933 3.218986 4.025447 6.130986 7.533573 8.551161 8.066955 7.157263 5.876442 4.660456 3.450535 2.165766 1.087228 2.531574 7.946433 9.606925 7.397492 4.835877 2.500903 0.000000 3.752143 2.462029 1.318731 1.337700 2.370730 3.663510 3.838417 3.757894 2.434679 2.837499 2.498786 3.782785 4.258678 4.609650 2.604309 4.580229 4.692885 3.924142 4.663349 5.343492 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.5804,-.9746,-.0008;2.3123,-1.2858,.0001;1.0258,-.8031,-.0004;-1.2569,-.6604,-.0005;-2.5168,-1.3515,-.0012;-3.7347,-.6664,-.0004;-3.3919,.6434,.0016;-2.4566,1.5575,-.0019;-1.2044,.7863,.0014;.0395,1.4247,.0012;1.2277,.6802,.0001;2.5347,1.2615,.0005;3.6644,.4937,.0004;4.4581,-1.6177,-.0019;-2.5374,-2.4398,.0041;-4.7185,-1.128,.0069;-2.5198,2.642,-.0107;.1088,2.5091,.0024;2.6251,2.3435,.0006;4.6709,.9049,.001;-.1468,-1.4067,-.0005; 2.2752937 0.4759460 0.3936107 1 -553.489350810 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=462680066. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.36D-14 1.52D-09 XBig12= 5.48D+02 1.50D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.36D-14 1.52D-09 XBig12= 6.88D+01 1.44D+00. 63 vectors produced by pass 2 Test12= 1.36D-14 1.52D-09 XBig12= 8.84D-01 1.63D-01. 63 vectors produced by pass 3 Test12= 1.36D-14 1.52D-09 XBig12= 2.58D-03 5.17D-03. 63 vectors produced by pass 4 Test12= 1.36D-14 1.52D-09 XBig12= 5.25D-06 2.39D-04. 62 vectors produced by pass 5 Test12= 1.36D-14 1.52D-09 XBig12= 4.90D-09 1.00D-05. 18 vectors produced by pass 6 Test12= 1.36D-14 1.52D-09 XBig12= 4.07D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.52D-09 XBig12= 3.33D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.05D-15 Solved reduced A of dimension 398 with 66 vectors. Isotropic polarizability for W= 0.000000 141.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2155.500S 2020-01-30T16:16:57.000 -14.67086 -10.64487 -10.62000 -10.59549 -10.57375 -10.56923 -10.56886 -10.56275 -10.56146 -10.55738 -10.55068 -10.54733 -10.53438 -10.51886 -1.29499 -1.23262 -1.20433 -1.15214 -1.11296 -1.10270 -1.06649 -1.01740 -0.97234 -0.94578 -0.91303 -0.88609 -0.87995 -0.83678 -0.82452 -0.80943 -0.79508 -0.77292 -0.76556 -0.76270 -0.74521 -0.72580 -0.72062 -0.70853 -0.69691 -0.67068 -0.65007 -0.60128 -0.59297 -0.58727 -0.54935 -0.46428 -0.45554 -0.41032 -0.36081 -0.33432 -0.28860 -0.27403 -0.18952 -0.18535 -0.18067 -0.16428 -0.14640 -0.12843 -0.12690 -0.12128 -0.10628 -0.09855 -0.09173 -0.06432 -0.05351 -0.04149 -0.02925 0.01402 0.01864 0.02469 0.04802 0.08247 0.10320 0.13056 0.14752 0.15633 0.17263 0.17846 0.19266 0.20311 0.20900 0.22735 0.23315 0.24449 0.25391 0.25508 0.26742 0.27796 0.27940 0.29717 0.30338 0.30493 0.30978 0.31027 0.32872 0.33793 0.35067 0.36108 0.36306 0.40966 0.42520 0.43417 0.45374 0.47591 0.48991 0.50019 0.50317 0.50329 0.50946 0.53135 0.53680 0.55818 0.56819 0.58508 0.59389 0.60980 0.61046 0.63999 0.65329 0.67242 0.70287 0.72894 0.75705 0.77761 0.78505 0.79900 0.82791 0.88009 0.88725 0.89594 0.90801 0.92025 0.94025 0.96894 0.98493 0.98551 0.99848 1.03066 1.03634 1.04598 1.05880 1.06090 1.07959 1.11989 1.12347 1.19697 1.24465 1.24909 1.28262 1.30746 1.33717 1.36754 1.39793 1.42164 1.43813 1.44352 1.45912 1.45956 1.48401 1.49750 1.51837 1.52119 1.54339 1.56110 1.59022 1.61115 1.62462 1.64726 1.66091 1.67191 1.68967 1.71410 1.74366 1.76015 1.76876 1.82064 1.83450 1.86142 1.86384 1.89124 1.90113 1.92623 1.95090 1.95210 1.97930 1.99074 2.01732 2.04983 2.06905 2.07752 2.10713 2.13852 2.14535 2.17072 2.17388 2.18357 2.19181 2.20927 2.22370 2.24366 2.25764 2.26794 2.29838 2.30730 2.34222 2.35886 2.37926 2.38275 2.40718 2.41156 2.44330 2.47930 2.49070 2.50844 2.54634 2.56356 2.67184 2.69480 2.75885 2.82209 2.87477 2.89177 2.92922 2.94826 2.99930 3.02091 3.12855 3.20473 3.26138 3.31638 3.40374 3.73316 3.75040 3.80148 3.83064 3.84219 3.85533 3.94528 4.05998 4.08230 4.11560 4.19780 4.26808 4.38331 4.53892 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 -0.042207 0.229486 0.374848 0.332826 -0.105048 -0.032658 0.253148 -0.034677 0.028470 -0.056709 0.020991 -0.010554 -0.129774 0.277882 0.247527 0.276511 0.270269 0.206109 0.205930 0.238955 -0.551325 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 21 C C C C C C C C C C C C C N 0.235675 0.229486 0.374848 0.332826 0.142480 0.243853 0.253148 0.235592 0.028470 0.149399 0.020991 0.195376 0.109180 -0.551325 2.00000 251.397 -0.380 130.176 -0.065 -0.019 42.494 473.335 -5.552 288.306 -0.106 0.021 67.623 -151.0768 -1.4522 -0.0005 0.0003 0.0007 1.7718 2.2203 96.0300 122.9683 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:1.7031,1.6524,-.0024;.8097,.7001,-.0025;-.5319,.4032,-.0072;-2.5233,-.7217,-.0119;-3.2026,-1.988,-.0121;-4.597,-2.0777,-.0162;-5.0238,-.7928,-.0187;-4.7382,.4834,-.0241;-3.268,.5197,-.0155;-2.5734,1.733,-.016;-1.1714,1.7567,-.0121;-.3927,2.9567,-.0116;.973,2.929,-.0067;2.7895,1.5918,.0006;-2.6265,-2.9114,-.0027;-5.1701,-3.0011,-.0088;-5.3824,1.3581,-.0372;-3.1065,2.6799,-.0189;-.9068,3.913,-.0156;1.5924,3.8225,-.0059;-1.1857,-.742,-.007; Gaussian 16 30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7031,1.6524,-.0024;.8097,.7001,-.0025;-.5319,.4032,-.0072;-2.5233,-.7217,-.0119;-3.2026,-1.988,-.0121;-4.597,-2.0777,-.0162;-5.0238,-.7928,-.0187;-4.7382,.4834,-.0241;-3.268,.5197,-.0155;-2.5734,1.733,-.016;-1.1714,1.7567,-.0121;-.3927,2.9567,-.0116;.973,2.929,-.0067;2.7895,1.5918,.0006;-2.6265,-2.9114,-.0027;-5.1701,-3.0011,-.0088;-5.3824,1.3581,-.0372;-3.1065,2.6799,-.0189;-.9068,3.913,-.0156;1.5924,3.8225,-.0059;-1.1857,-.742,-.007; chk=acridine-H2.c6.q2.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 acridine-H2.c6.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.c6.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 45 746.3611402851 21 21 21 1.00e+00 60 F 0.000000 1.305742 0.000000 2.560420 1.374094 0.000000 4.847557 3.623609 2.287150 0.000000 6.108911 4.829594 3.584796 1.437029 0.000000 7.321608 6.078630 4.762410 2.477762 1.397346 0.000000 7.157555 6.021546 4.648407 2.501545 2.178394 1.353914 0.000000 6.546537 5.552164 4.207060 2.521564 2.909681 2.565023 1.307808 0.000000 5.098541 4.081720 2.738568 1.447633 2.508556 2.917661 2.192133 1.470654 0.000000 4.277259 3.537275 2.436384 2.455265 3.773901 4.314752 3.519164 2.499602 1.398134 0.000000 2.876422 2.245292 1.496976 2.823171 4.260177 5.141800 4.619654 3.787264 2.434351 1.402171 0.000000 2.468606 2.557001 2.557287 4.250894 5.687352 6.559099 5.958667 5.000016 3.769130 2.500508 1.430482 0.000000 1.470688 2.234864 2.940104 5.054850 6.450792 7.489488 7.057847 6.212752 4.877573 3.742574 2.443877 1.365994 0.000000 1.088033 2.171283 3.527641 5.794621 6.979982 8.247799 8.169069 7.608833 6.151619 5.364703 3.964306 3.462594 2.255623 0.000000 6.290822 4.985106 3.921046 2.192195 1.088420 2.139704 3.199357 3.998091 3.490594 4.644817 4.889737 6.278970 6.860571 7.043596 0.000000 8.300344 7.032569 5.753437 3.493014 2.212981 1.086760 2.213144 3.511206 4.001711 5.399530 6.215013 7.636657 8.538331 9.189615 2.545147 0.000000 7.091714 6.227073 4.943668 3.535634 3.993558 3.524436 2.180626 1.086364 2.274666 2.834038 4.229911 5.239572 6.546716 8.175290 5.081811 4.364400 0.000000 4.918174 4.388226 3.436836 3.451260 4.668931 4.985637 3.966827 2.736222 2.166267 1.086644 2.144037 2.727847 4.087076 5.995549 5.611946 6.044179 2.631987 0.000000 3.452853 3.642681 3.529731 4.908509 6.331885 7.036075 6.252529 5.142118 4.133986 2.744012 2.172428 1.085685 2.121747 4.364690 7.037803 8.122808 5.153554 2.521737 0.000000 2.172933 3.218986 4.025447 6.130986 7.533573 8.551161 8.066955 7.157263 5.876442 4.660456 3.450535 2.165766 1.087228 2.531574 7.946433 9.606925 7.397492 4.835877 2.500903 0.000000 3.752143 2.462029 1.318731 1.337700 2.370730 3.663510 3.838417 3.757894 2.434679 2.837499 2.498786 3.782785 4.258678 4.609650 2.604309 4.580229 4.692885 3.924142 4.663349 5.343492 0.000000 C13H7N(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.5804,-.9746,-.0008;2.3123,-1.2858,.0001;1.0258,-.8031,-.0004;-1.2569,-.6604,-.0005;-2.5168,-1.3515,-.0012;-3.7347,-.6664,-.0004;-3.3919,.6434,.0016;-2.4566,1.5575,-.0019;-1.2044,.7863,.0014;.0395,1.4247,.0012;1.2277,.6802,.0001;2.5347,1.2615,.0005;3.6644,.4937,.0004;4.4581,-1.6177,-.0019;-2.5374,-2.4398,.0041;-4.7185,-1.128,.0069;-2.5198,2.642,-.0107;.1088,2.5091,.0024;2.6251,2.3435,.0006;4.6709,.9049,.001;-.1468,-1.4067,-.0005; 2.2752937 0.4759460 0.3936107 14 -553.640044101 PT6270.600S 2020-01-30T16:30:01.000 -14.64894 -10.62694 -10.60334 -10.57922 -10.55760 -10.55306 -10.55131 -10.54574 -10.54558 -10.54062 -10.53418 -10.53064 -10.51810 -10.50241 -1.29447 -1.23215 -1.20450 -1.15243 -1.11317 -1.10288 -1.06709 -1.01796 -0.97373 -0.94679 -0.91448 -0.88775 -0.88137 -0.83908 -0.82650 -0.81109 -0.79678 -0.77480 -0.76766 -0.76588 -0.74711 -0.72911 -0.72271 -0.71056 -0.69927 -0.67439 -0.65333 -0.60463 -0.59711 -0.59008 -0.55307 -0.46628 -0.45866 -0.41568 -0.36617 -0.34116 -0.30048 -0.28081 -0.24223 -0.22621 -0.22290 -0.21332 -0.20289 -0.19734 -0.19142 -0.18868 -0.18591 -0.17601 -0.17047 -0.16820 -0.16406 -0.15830 -0.15168 -0.14056 -0.13613 -0.13343 -0.12709 -0.12265 -0.11964 -0.11565 -0.10855 -0.10794 -0.10243 -0.09602 -0.09392 -0.09099 -0.09041 -0.08841 -0.08186 -0.08142 -0.07710 -0.07033 -0.07014 -0.06534 -0.06180 -0.05712 -0.05188 -0.04956 -0.04243 -0.04083 -0.03961 -0.03716 -0.03408 -0.03156 -0.02143 -0.01772 -0.01258 -0.01024 -0.00490 0.00179 0.00423 0.00752 0.01126 0.02046 0.02182 0.02783 0.02813 0.03394 0.03520 0.03946 0.03994 0.04938 0.05228 0.05787 0.06326 0.06777 0.07390 0.07632 0.08214 0.08831 0.09563 0.09798 0.10175 0.10562 0.11147 0.11637 0.11924 0.13615 0.13728 0.14186 0.14608 0.15035 0.15275 0.15895 0.16192 0.16951 0.17591 0.17610 0.18166 0.18611 0.18958 0.19246 0.19865 0.19890 0.20895 0.21630 0.22094 0.22717 0.23461 0.24721 0.24886 0.24960 0.25531 0.26236 0.26572 0.27006 0.27399 0.27976 0.28141 0.28911 0.28981 0.29550 0.31142 0.31702 0.31723 0.32307 0.33929 0.34248 0.34443 0.34720 0.35309 0.35937 0.36878 0.37114 0.37283 0.37787 0.37959 0.37996 0.38882 0.39222 0.39848 0.39899 0.40487 0.41599 0.42082 0.42602 0.43115 0.43408 0.44756 0.45044 0.45350 0.46074 0.46582 0.47208 0.47710 0.48235 0.49087 0.50234 0.50549 0.50709 0.51965 0.52268 0.52916 0.53127 0.53910 0.54047 0.54823 0.55081 0.55957 0.58177 0.58189 0.60201 0.60819 0.61867 0.62015 0.62249 0.62416 0.63447 0.64338 0.64664 0.66138 0.67338 0.67951 0.69396 0.69472 0.70234 0.70547 0.71497 0.71819 0.72994 0.74579 0.76785 0.77194 0.78479 0.79485 0.80601 0.82386 0.82437 0.83109 0.84362 0.85065 0.86546 0.87635 0.88175 0.90306 0.90438 0.92113 0.92190 0.92870 0.93502 0.95007 0.96303 0.96559 0.96745 0.98122 0.99591 1.00898 1.01281 1.02894 1.03087 1.04855 1.04954 1.05858 1.07229 1.07636 1.09682 1.09966 1.10332 1.11477 1.12446 1.13296 1.13394 1.13791 1.14000 1.15100 1.15517 1.16185 1.17316 1.18092 1.18142 1.18844 1.20512 1.21073 1.21712 1.21859 1.24787 1.25897 1.25947 1.27839 1.27938 1.29050 1.29362 1.30562 1.33131 1.34610 1.35384 1.35638 1.36854 1.37626 1.38217 1.39298 1.41512 1.43280 1.43508 1.44891 1.45207 1.48861 1.49600 1.51019 1.52295 1.54584 1.57709 1.58208 1.60206 1.61138 1.61140 1.63923 1.63977 1.64406 1.65808 1.65852 1.67613 1.68966 1.69225 1.72574 1.72936 1.73255 1.76267 1.76309 1.76871 1.77617 1.78528 1.79594 1.80927 1.82793 1.83702 1.84326 1.88668 1.89072 1.90364 1.94664 1.95667 1.97612 1.97896 2.00708 2.00837 2.01388 2.02353 2.04332 2.06197 2.06575 2.11583 2.13331 2.15357 2.18638 2.19085 2.19958 2.21201 2.22152 2.23850 2.27552 2.28259 2.29857 2.30997 2.31823 2.33091 2.33350 2.35709 2.36511 2.37214 2.39393 2.39536 2.41180 2.41702 2.42715 2.43783 2.45364 2.45667 2.46907 2.46986 2.48342 2.48626 2.48700 2.49807 2.52371 2.54789 2.54861 2.55207 2.55780 2.56974 2.58097 2.58447 2.59772 2.61703 2.61972 2.63335 2.63734 2.64071 2.64795 2.65359 2.65526 2.68195 2.69125 2.70393 2.73029 2.74309 2.74352 2.75005 2.76579 2.78684 2.79190 2.80224 2.81460 2.81560 2.81926 2.83708 2.83957 2.85412 2.86379 2.88023 2.88621 2.90965 2.91290 2.91399 2.93436 2.94601 2.95577 2.97157 2.98653 2.99343 3.00664 3.01259 3.03696 3.04707 3.05465 3.05745 3.06927 3.07164 3.08631 3.09501 3.10169 3.11690 3.13575 3.14537 3.15277 3.16216 3.20463 3.21912 3.22387 3.23372 3.24122 3.26889 3.29177 3.30592 3.30639 3.33715 3.35078 3.36142 3.37984 3.38422 3.39950 3.40871 3.41963 3.44085 3.44685 3.46635 3.47874 3.49277 3.52017 3.54165 3.55929 3.56581 3.58164 3.58829 3.60236 3.63487 3.67513 3.68454 3.70430 3.70790 3.74498 3.75292 3.77827 3.80003 3.80185 3.80999 3.83042 3.86075 3.86142 3.87374 3.87905 3.91997 3.97115 3.99171 3.99415 4.01248 4.01741 4.03164 4.05682 4.08120 4.09989 4.12164 4.12762 4.13489 4.14988 4.16114 4.16792 4.18845 4.20548 4.21336 4.21919 4.25132 4.25753 4.27897 4.28182 4.31156 4.32868 4.36104 4.37040 4.40385 4.42648 4.47967 4.49699 4.51391 4.55979 4.56497 4.57789 4.58706 4.59439 4.66581 4.69694 4.69931 4.75414 4.76401 4.77916 4.80217 4.86418 4.89332 4.94305 4.99600 5.02827 5.16949 5.28578 5.31410 5.36575 5.43302 5.49526 5.54141 5.59383 5.61459 5.66818 5.69006 5.81277 5.87984 6.06212 6.18555 6.23266 6.51376 6.66987 6.69344 6.76930 6.77939 6.78159 6.81433 6.82786 6.84718 6.86594 6.88299 6.89659 6.90610 6.91950 6.94037 6.96922 7.00696 7.02492 7.04039 7.04732 7.05942 7.09891 7.10442 7.12131 7.16536 7.16774 7.19399 7.20202 7.22222 7.25055 7.27461 7.28017 7.29169 7.30613 7.30766 7.31454 7.34396 7.35025 7.39720 7.40118 7.43349 7.47682 7.48252 7.48960 7.49969 7.55247 7.63152 7.66618 7.67883 7.73397 7.77372 7.79578 7.81873 7.87903 7.89239 7.94136 8.03476 8.05715 8.07463 8.08160 8.08516 8.10742 8.11223 8.11389 8.11978 8.12903 8.13987 8.15290 8.15465 8.20472 8.21230 8.23951 8.28927 8.34359 8.42557 8.44070 8.51861 8.64568 8.80794 8.81909 9.18871 9.21692 9.28823 9.32646 9.37507 9.41655 9.45247 10.07851 10.21123 10.41507 10.91926 11.16758 24.41744 24.55125 24.72285 24.79695 24.89432 25.13383 25.21469 25.37047 25.50231 25.60259 25.66630 25.87800 25.89122 36.05731 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 -0.408715 1.466549 -0.238693 -0.527828 0.478117 -0.266461 1.001136 -0.085972 0.451302 0.297358 0.600579 -0.124468 -0.192669 0.110340 0.099981 0.107183 0.092785 0.051330 0.061481 0.104804 -1.078138 2.00000 -1.3080 1.6570 -0.0017 2.1111 34.8138 -45.0063 -78.0903 -5.0713 -0.0141 -0.0443 64.2414 -15.5787 -48.6627 -5.0713 -0.0141 -0.0443 -3.2412 23.4803 -0.0076 -7.1403 -29.7549 0.0677 -0.5241 -1.3196 -0.0605 0.2096 -900.9015 -479.6610 -81.0582 -21.8149 -0.7407 -22.0286 -0.3493 -0.0050 -0.0375 -312.5053 -506.9027 -127.8584 -0.4725 0.1231 -0.7537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.c6.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-553.6400441 RMSD=6.370e-09 Dipole=-0.7868317,0.265898,-0.0041225 Quadrupole=33.5657772,2.6128301,-36.1786073,25.5957124,0.2022621,-0.0300438 PG=C01 [X(C13H7N1)] 0 1.703119003 1.6524061279 -0.0023857791 0 0.8097239691 0.7001421616 -0.0024664443 0 -0.5319044885 0.4032477757 -0.0071587412 0 -2.5232628932 -0.7217068737 -0.011883089 0 -3.2025840954 -1.9880298603 -0.0121191446 0 -4.5970441169 -2.0777009459 -0.0161602493 0 -5.0237883794 -0.7928017726 -0.0186780672 0 -4.7381665118 0.4834243158 -0.0240600321 0 -3.2679835713 0.5196711285 -0.0155437455 0 -2.5733580624 1.7330439125 -0.0160339717 0 -1.1713935117 1.7567492832 -0.0120765777 0 -0.392743034 2.9567420859 -0.011608155 0 0.9729613885 2.9290326129 -0.0067448147 0 2.7894605136 1.5918290354 0.0006114119 0 -2.6265074511 -2.911449904 -0.0026607216 0 -5.1700680165 -3.0010840089 -0.0087739597 0 -5.3823986642 1.3580558812 -0.0371585886 0 -3.1064966969 2.6799076593 -0.0189239636 0 -0.9068089751 3.9130020217 -0.0155978804 0 1.5924382133 3.8225155119 -0.0059174331 0 -1.1857252692 -0.741990578 -0.0070240535