Gaussian 16 GINC-BELVIS27 ZGHIDA acridine.q0.m1 EM64L-G16RevB.01 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 23 23 47 47 255 (6D, 7F) 6-31G(d,p) 63 63 C1[X(C13H9N)] C1[X(C13H9N)] 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;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-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.q0.m1.gjf-207507/Gau-19473.inp" -scrdir="/temporal/zghida/acridine.q0.m1.gjf-207507/" chk=acridine.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.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 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 23 5 9 23 6 16 7 17 8 18 9 19 10 11 20 12 13 21 22 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 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|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 A37 A38 A39 A40 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 13 14 14 3 15 15 11 23 23 9 23 23 6 16 16 7 17 17 8 18 18 9 19 19 8 10 10 11 20 20 10 12 12 13 21 21 12 22 22 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 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|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 D53 D54 D55 D56 D57 D58 D59 D60 13 13 14 14 2 2 14 14 1 1 15 15 2 2 23 23 2 11 9 9 23 23 5 5 23 23 5 9 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 4 4 8 8 9 9 20 20 3 3 10 10 11 11 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 23 23 5 5 5 5 9 9 9 9 23 23 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 22 12 22 11 23 11 23 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 19 9 19 4 10 4 10 11 20 11 20 3 12 3 12 13 21 13 21 1 22 1 22 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -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 179.9695 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 255 A 255 A 455 255 767.2071705709 23 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01684 0.01686 0.01696 0.01742 0.01779 0.01805 0.01959 0.01969 0.01991 0.01994 0.02001 0.02101 0.02121 0.02121 0.02150 0.02150 0.02223 0.02227 0.02345 0.02347 0.13791 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16081 0.22000 0.22085 0.22404 0.22573 0.22872 0.24468 0.24599 0.25000 0.26068 0.33535 0.33629 0.33630 0.33632 0.33668 0.33682 0.33682 0.33708 0.34348 0.34906 0.35670 0.38634 0.39297 0.40200 0.41155 0.41347 0.41546 0.41893 0.44867 0.45768 0.48522 0.49880 0.50815 0.51329 0.53526 -1.21246048e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 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 D53 D54 D55 D56 D57 D58 D59 D60 2.58818 2.69644 2.05241 2.70346 2.05009 2.73103 2.53890 2.70346 2.73103 2.53889 2.58818 2.05009 2.69645 2.05241 2.58780 2.05189 2.69984 2.05406 2.64148 2.64148 2.05616 2.69983 2.58780 2.05405 2.05189 2.10800 2.09507 2.08011 2.10606 2.12974 2.04738 2.06707 2.06837 2.14774 2.06707 2.06837 2.14774 2.10606 2.04738 2.12974 2.10800 2.09507 2.08011 2.10198 2.08348 2.09773 2.10439 2.10863 2.07017 2.07887 2.05270 2.15162 2.09816 2.09252 2.09251 2.05270 2.07887 2.15162 2.10439 2.07018 2.10862 2.10198 2.08348 2.09773 2.06733 -0.00001 3.14155 3.14155 -0.00007 -0.00003 -3.14159 3.14159 0.00003 0.00009 3.14153 -3.14148 -0.00004 3.14146 -0.00012 0.00002 -3.14155 -3.14156 -0.00012 0.00002 3.14155 -3.14140 0.00012 0.00003 -3.14153 3.14145 -0.00011 3.14159 0.00017 -0.00006 3.14154 -3.14158 0.00002 0.00004 -3.14153 -3.14156 0.00006 0.00002 3.14159 3.14159 -0.00002 -0.00005 3.14151 3.14156 -0.00006 0.00001 -3.14153 -3.14156 0.00009 0.00004 -3.14158 3.14158 -0.00004 0.00007 -3.14154 -3.14150 0.00008 -0.00000 3.14156 -3.14157 -0.00002 0.00004 -0.00011 0.00001 -0.00022 0.00003 0.00021 -0.00000 -0.00022 0.00021 -0.00000 0.00005 0.00003 -0.00011 0.00001 0.00008 0.00004 -0.00007 0.00002 -0.00011 -0.00011 0.00003 -0.00007 0.00008 0.00002 0.00004 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00001 -0.00004 0.00002 0.00005 -0.00004 -0.00001 -0.00003 0.00006 -0.00003 -0.00001 -0.00009 0.00009 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00009 -0.00008 -0.00003 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00010 -0.00010 0.00009 0.00012 0.00023 0.00038 -0.00022 0.00012 0.00038 -0.00022 -0.00010 0.00023 -0.00010 0.00009 0.00002 0.00013 -0.00044 0.00017 -0.00008 -0.00008 0.00025 -0.00044 0.00002 0.00017 0.00013 -0.00007 -0.00014 0.00020 0.00004 0.00021 -0.00025 -0.00014 0.00029 -0.00016 -0.00014 0.00029 -0.00016 0.00004 -0.00025 0.00021 -0.00007 -0.00014 0.00020 0.00014 0.00026 -0.00039 -0.00002 -0.00018 0.00020 0.00005 -0.00014 0.00009 0.00025 -0.00012 -0.00013 -0.00014 0.00005 0.00009 -0.00002 0.00020 -0.00018 0.00014 0.00025 -0.00039 0.00034 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00001 0.00003 -0.00003 -0.00005 -0.00005 0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00003 0.00007 0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00007 0.00001 0.00001 -0.00002 -0.00003 -0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00006 0.00002 0.00002 -0.00005 -0.00005 0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00000 -0.00002 -0.00001 0.00018 -0.00025 -0.00005 -0.00062 -0.00013 0.00029 0.00013 -0.00062 0.00029 0.00014 0.00018 -0.00013 -0.00026 -0.00005 0.00020 -0.00000 0.00016 -0.00010 -0.00016 -0.00016 -0.00011 0.00016 0.00020 -0.00010 -0.00001 0.00021 -0.00007 -0.00014 0.00005 0.00002 -0.00007 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00005 -0.00007 0.00002 0.00021 -0.00007 -0.00014 -0.00023 0.00018 0.00005 0.00006 -0.00049 0.00043 -0.00010 0.00002 0.00008 0.00010 -0.00005 -0.00005 0.00002 -0.00009 0.00008 0.00006 0.00043 -0.00049 -0.00023 0.00018 0.00005 -0.00003 0.00006 0.00005 0.00008 0.00007 0.00003 -0.00001 0.00001 -0.00003 -0.00018 0.00013 -0.00018 0.00014 0.00023 0.00022 -0.00010 -0.00011 -0.00003 0.00030 0.00006 0.00010 -0.00026 -0.00022 -0.00013 -0.00013 0.00020 0.00020 -0.00002 -0.00035 0.00003 0.00003 -0.00001 -0.00001 -0.00006 -0.00003 -0.00005 -0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00010 0.00011 0.00006 0.00007 0.00001 -0.00013 0.00000 -0.00013 -0.00005 -0.00005 0.00008 0.00009 -0.00013 -0.00010 -0.00014 -0.00011 0.00001 0.00005 -0.00003 0.00002 0.00008 -0.00035 0.00004 -0.00050 0.00010 0.00067 -0.00008 -0.00050 0.00067 -0.00008 0.00008 0.00010 -0.00035 0.00004 0.00022 0.00013 -0.00028 0.00007 -0.00024 -0.00024 0.00014 -0.00028 0.00022 0.00007 0.00013 0.00014 -0.00020 0.00006 0.00008 0.00023 -0.00032 -0.00013 0.00034 -0.00021 -0.00012 0.00033 -0.00021 0.00008 -0.00031 0.00023 0.00014 -0.00021 0.00007 -0.00010 0.00044 -0.00034 0.00004 -0.00067 0.00063 -0.00004 -0.00013 0.00017 0.00035 -0.00018 -0.00018 -0.00012 -0.00004 0.00017 0.00004 0.00063 -0.00067 -0.00010 0.00044 -0.00034 0.00032 0.00004 0.00005 0.00006 0.00007 0.00004 -0.00001 0.00002 -0.00003 -0.00014 0.00012 -0.00015 0.00010 0.00017 0.00017 -0.00009 -0.00010 -0.00002 0.00025 0.00004 0.00011 -0.00022 -0.00015 -0.00010 -0.00011 0.00017 0.00016 -0.00001 -0.00028 0.00005 0.00003 -0.00003 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00001 0.00004 -0.00000 0.00004 0.00009 0.00010 0.00004 0.00005 -0.00000 -0.00007 -0.00001 -0.00008 -0.00003 -0.00003 0.00004 0.00004 -0.00010 -0.00006 -0.00010 -0.00006 -0.00001 0.00005 -0.00005 0.00000 2.58826 2.69609 2.05245 2.70296 2.05019 2.73170 2.53882 2.70296 2.73170 2.53881 2.58826 2.05019 2.69609 2.05245 2.58802 2.05202 2.69956 2.05413 2.64124 2.64124 2.05631 2.69955 2.58802 2.05413 2.05202 2.10814 2.09486 2.08018 2.10615 2.12997 2.04707 2.06695 2.06870 2.14753 2.06695 2.06870 2.14753 2.10615 2.04707 2.12997 2.10814 2.09487 2.08017 2.10188 2.08391 2.09739 2.10443 2.10795 2.07081 2.07882 2.05257 2.15179 2.09851 2.09234 2.09234 2.05258 2.07882 2.15179 2.10443 2.07081 2.10795 2.10188 2.08391 2.09739 2.06764 0.00002 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14158 -0.00000 -0.00005 -3.14154 3.14155 0.00007 -3.14156 0.00005 -0.00007 3.14154 -3.14158 0.00013 0.00006 -3.14153 3.14156 -0.00003 -0.00007 3.14154 -3.14156 0.00005 3.14158 -0.00011 -0.00001 3.14157 3.14158 -0.00002 -0.00002 3.14159 3.14158 0.00000 0.00001 -3.14156 3.14159 0.00002 0.00003 -3.14158 -3.14158 -0.00001 0.00001 3.14158 -3.14157 0.00001 0.00001 3.14158 -3.14157 0.00000 -0.00003 3.14159 3.14159 0.00001 -0.00001 -3.14158 3.14156 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000052 0.000904 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.062346e-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 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 23 5 9 23 6 16 7 17 8 18 9 19 10 11 20 12 13 21 22 1.3696 1.4269 1.0861 1.4306 1.0849 1.4452 1.3435 1.4306 1.4452 1.3435 1.3696 1.0849 1.4269 1.0861 1.3694 1.0858 1.4287 1.087 1.3978 1.3978 1.0881 1.4287 1.3694 1.087 1.0858 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A37 A38 A39 A40 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 13 14 14 3 15 15 11 23 23 9 23 23 6 16 16 7 17 17 8 18 18 9 19 19 8 10 10 11 20 20 10 12 12 13 21 21 12 22 22 4 120.7796 120.0386 119.1817 120.6685 122.025 117.3065 118.4346 118.5087 123.0566 118.4345 118.5089 123.0566 120.6686 117.3063 122.0251 120.7797 120.0389 119.1814 120.4345 119.3744 120.1911 120.5724 120.8153 118.6123 119.1103 117.6111 123.2787 120.2156 119.8923 119.8921 117.611 119.1102 123.2788 120.5724 118.6125 120.8151 120.4345 119.3745 120.191 118.4491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 13 13 14 14 2 2 14 14 1 1 15 15 2 2 23 23 2 11 9 9 23 23 5 5 23 23 5 9 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 4 4 8 8 9 9 20 20 3 3 10 10 11 11 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 23 23 5 5 5 5 9 9 9 9 23 23 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 22 12 22 11 23 11 23 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 19 9 19 4 10 4 10 11 20 11 20 3 12 3 12 13 21 13 21 1 22 1 -0.0008 -180.0023 -180.0024 -0.0039 -0.0017 180.0003 -180.0002 0.0019 0.005 -180.0035 180.0064 -0.0021 -180.0078 -0.0067 0.0011 180.0023 -179.998 -0.0069 0.0013 -180.0027 180.0108 0.0067 0.0018 180.0034 -180.0081 -0.0065 179.9998 0.0097 -0.0034 179.9969 180.0009 0.0011 0.0022 180.0034 180.0019 0.0032 0.0011 -180.0 179.9998 -0.0013 -0.003 -180.0047 -180.0019 -0.0036 0.0004 180.0033 -179.998 0.005 0.0021 180.0009 -180.0008 -0.002 0.0043 180.0032 180.0055 0.0044 0.0 -180.0021 180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/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;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-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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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C H H H H H H H H H N -0.092588 -0.083269 0.235935 0.235936 -0.083268 -0.092588 -0.094794 -0.123762 0.117591 -0.144907 0.117592 -0.123764 -0.094793 0.091105 0.100118 0.100118 0.091105 0.090128 0.087374 0.091699 0.087374 0.090128 -0.602471 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 1.8565 -0.0001 1.8565 -65.3371 -73.9449 -83.9567 -0.0000 0.0001 0.0002 9.0758 0.4680 -9.5438 -0.0000 0.0001 0.0002 -0.0001 10.3346 0.0002 0.0001 -4.4307 -0.0045 -0.0000 -1.3997 -0.0006 0.0010 -2671.7889 -689.3868 -85.5375 -0.0000 0.0037 -0.0000 0.0018 -0.0000 -0.0000 -566.1888 -568.0843 -147.7446 0.0026 -0.0006 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -555.5845394 5.824E-9 1.222E-4 5.1038835,1.9915446,-7.0954281,2.7960254,0.0363289,-0.0160568 C01 [X(C13H9N1)] -0.3701511 0.6296533 -0.0032163 -0.000116199 0.000142864 0.000001910 -0.000199268 0.000024206 0.000001456 0.000372750 -0.000240048 -0.000015819 0.000026585 -0.000442216 -0.000014886 0.000077870 0.000186230 -0.000002805 -0.000070674 0.000172016 0.000002372 -0.000005918 -0.000226920 0.000002474 0.000214195 0.000118605 0.000001046 -0.000139668 0.000272279 0.000001155 0.000107541 -0.000180682 0.000008182 -0.000171136 0.000254186 0.000003474 -0.000206619 -0.000129078 -0.000001417 0.000200144 -0.000104056 0.000000368 0.000010274 -0.000012924 -0.000001840 -0.000012626 -0.000037290 0.000002237 0.000038492 -0.000007167 0.000000505 0.000006705 -0.000015411 0.000001010 -0.000040263 0.000041406 -0.000001669 -0.000083975 -0.000028674 -0.000000386 -0.000017733 0.000029712 -0.000002863 0.000065534 0.000059312 -0.000000711 -0.000016597 0.000055168 0.000001047 -0.000039413 0.000068480 0.000015158 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6383,1.6457,-.0018;.9342,.4709,-.0009;-.4964,.4775,-.006;-2.4866,-.6925,-.0098;-3.1765,-1.9457,-.0088;-4.5454,-1.9896,-.0138;-5.3145,-.7877,-.0201;-4.6938,.433,-.0213;-3.268,.5232,-.0163;-2.5763,1.7379,-.0173;-1.1786,1.7515,-.0122;-.4063,2.9535,-.0129;.9621,2.9022,-.0079;2.7242,1.6287,.0021;1.4274,-.4954,.0036;-2.5721,-2.8466,-.0039;-5.0587,-2.9467,-.0129;-6.3986,-.849,-.0239;-5.2736,1.3524,-.0261;-3.1277,2.6759,-.0221;-.9277,3.9072,-.0176;1.543,3.8196,-.0084;-1.1431,-.7001,-.005; Gaussian 16 GINC-BELVIS27 ZGHIDA acridine.q0.m1 EM64L-G16RevB.01 63 C1[X(C13H9N)] 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 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6383,1.6457,-.0018;.9342,.4709,-.0009;-.4964,.4775,-.006;-2.4866,-.6925,-.0098;-3.1765,-1.9457,-.0088;-4.5454,-1.9896,-.0138;-5.3145,-.7877,-.0201;-4.6938,.433,-.0213;-3.268,.5232,-.0163;-2.5763,1.7379,-.0173;-1.1786,1.7515,-.0122;-.4063,2.9535,-.0129;.9621,2.9022,-.0079;2.7242,1.6287,.0021;1.4274,-.4954,.0036;-2.5721,-2.8466,-.0039;-5.0587,-2.9467,-.0129;-6.3986,-.849,-.0239;-5.2736,1.3524,-.0261;-3.1277,2.6759,-.0221;-.9277,3.9072,-.0176;1.543,3.8196,-.0084;-1.1431,-.7001,-.005; acridine.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 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 23 5 9 23 6 16 7 17 8 18 9 19 10 11 20 12 13 21 22 1.3696 1.4269 1.0861 1.4306 1.0849 1.4452 1.3435 1.4306 1.4452 1.3435 1.3696 1.0849 1.4269 1.0861 1.3694 1.0858 1.4287 1.087 1.3978 1.3978 1.0881 1.4287 1.3694 1.087 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 13 14 14 3 15 15 11 23 23 9 23 23 6 16 16 7 17 17 8 18 18 9 19 19 8 10 10 11 20 20 10 12 12 13 21 21 12 22 22 4 120.7796 120.0386 119.1817 120.6685 122.025 117.3065 118.4346 118.5087 123.0566 118.4345 118.5089 123.0566 120.6686 117.3063 122.0251 120.7797 120.0389 119.1814 120.4345 119.3744 120.1911 120.5724 120.8153 118.6123 119.1103 117.6111 123.2787 120.2156 119.8923 119.8921 117.611 119.1102 123.2788 120.5724 118.6125 120.8151 120.4345 119.3745 120.191 118.4491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D53 D54 D55 D56 D57 D58 D59 D60 13 13 14 14 2 2 14 14 1 1 15 15 2 2 23 23 2 11 9 9 23 23 5 5 23 23 5 9 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 4 4 8 8 9 9 20 20 3 3 10 10 11 11 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 23 23 5 5 5 5 9 9 9 9 23 23 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 22 12 22 11 23 11 23 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 19 9 19 4 10 4 10 11 20 11 20 3 12 3 12 13 21 13 21 1 22 1 22 -0.0008 179.9977 179.9976 -0.0039 -0.0017 -179.9997 179.9998 0.0019 0.005 179.9965 -179.9936 -0.0021 179.9922 -0.0067 0.0011 -179.9977 -179.998 -0.0069 0.0013 179.9973 -179.9892 0.0067 0.0018 -179.9966 179.9919 -0.0065 179.9998 0.0097 -0.0034 179.9969 -179.9991 0.0011 0.0022 -179.9966 -179.9981 0.0032 0.0011 180.0 179.9998 -0.0013 -0.003 179.9953 179.9981 -0.0036 0.0004 -179.9967 -179.998 0.005 0.0021 -179.9991 179.9992 -0.002 0.0043 -179.9968 -179.9945 0.0044 0.0 179.9979 -179.9989 -0.001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01365 0.01515 0.01596 0.01613 0.01749 0.01783 0.01945 0.02091 0.02145 0.02145 0.02316 0.02364 0.02419 0.02512 0.02667 0.02669 0.02737 0.02783 0.03041 0.03176 0.10706 0.10771 0.11168 0.11197 0.11713 0.12259 0.12377 0.12405 0.12423 0.18145 0.18221 0.18506 0.18949 0.19647 0.20087 0.20347 0.20870 0.22343 0.24240 0.25673 0.30158 0.34830 0.35149 0.35278 0.35672 0.35938 0.36027 0.36069 0.36234 0.36301 0.36489 0.36747 0.36933 0.39225 0.40991 0.41684 0.43941 0.49248 0.50413 0.50807 0.51478 0.52180 0.54741 Angle between quadratic step and forces= 26.53 degrees. 1 2 0.00024086 0.00000010 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 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 D53 D54 D55 D56 D57 D58 D59 D60 2.58818 2.69644 2.05241 2.70346 2.05009 2.73103 2.53890 2.70346 2.73103 2.53889 2.58818 2.05009 2.69645 2.05241 2.58780 2.05189 2.69984 2.05406 2.64148 2.64148 2.05616 2.69983 2.58780 2.05405 2.05189 2.10800 2.09507 2.08011 2.10606 2.12974 2.04738 2.06707 2.06837 2.14774 2.06707 2.06837 2.14774 2.10606 2.04738 2.12974 2.10800 2.09507 2.08011 2.10198 2.08348 2.09773 2.10439 2.10863 2.07017 2.07887 2.05270 2.15162 2.09816 2.09252 2.09251 2.05270 2.07887 2.15162 2.10439 2.07018 2.10862 2.10198 2.08348 2.09773 2.06733 -0.00001 3.14155 3.14155 -0.00007 -0.00003 -3.14159 3.14159 0.00003 0.00009 3.14153 -3.14148 -0.00004 3.14146 -0.00012 0.00002 -3.14155 -3.14156 -0.00012 0.00002 3.14155 -3.14140 0.00012 0.00003 -3.14153 3.14145 -0.00011 3.14159 0.00017 -0.00006 3.14154 -3.14158 0.00002 0.00004 -3.14153 -3.14156 0.00006 0.00002 3.14159 3.14159 -0.00002 -0.00005 3.14151 3.14156 -0.00006 0.00001 -3.14153 -3.14156 0.00009 0.00004 -3.14158 3.14158 -0.00004 0.00007 -3.14154 -3.14150 0.00008 -0.00000 3.14156 -3.14157 -0.00002 0.00004 -0.00011 0.00001 -0.00022 0.00003 0.00021 -0.00000 -0.00022 0.00021 -0.00000 0.00005 0.00003 -0.00011 0.00001 0.00008 0.00004 -0.00007 0.00002 -0.00011 -0.00011 0.00003 -0.00007 0.00008 0.00002 0.00004 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00001 -0.00004 0.00002 0.00005 -0.00004 -0.00001 -0.00003 0.00006 -0.00003 -0.00001 -0.00009 0.00009 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00009 -0.00008 -0.00003 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00047 0.00004 -0.00071 0.00008 0.00080 -0.00004 -0.00072 0.00080 -0.00003 0.00019 0.00008 -0.00048 0.00004 0.00035 0.00009 -0.00036 0.00006 -0.00028 -0.00029 0.00012 -0.00035 0.00035 0.00006 0.00009 0.00015 -0.00029 0.00014 0.00007 0.00009 -0.00016 -0.00006 0.00031 -0.00025 -0.00006 0.00030 -0.00025 0.00007 -0.00015 0.00009 0.00015 -0.00029 0.00014 -0.00010 0.00050 -0.00040 0.00005 -0.00082 0.00077 -0.00011 -0.00007 0.00018 0.00032 -0.00016 -0.00016 -0.00007 -0.00011 0.00018 0.00005 0.00076 -0.00081 -0.00010 0.00050 -0.00040 0.00032 0.00001 0.00004 0.00004 0.00007 0.00003 -0.00001 0.00000 -0.00003 -0.00009 0.00006 -0.00011 0.00004 0.00014 0.00012 -0.00002 -0.00004 -0.00004 0.00012 -0.00002 0.00005 -0.00019 -0.00012 -0.00003 -0.00006 0.00014 0.00011 0.00000 -0.00017 0.00006 0.00005 -0.00002 -0.00002 -0.00004 -0.00006 -0.00003 -0.00006 -0.00002 0.00000 0.00000 0.00002 0.00005 0.00008 0.00003 0.00006 -0.00001 -0.00006 -0.00004 -0.00009 -0.00004 -0.00002 0.00001 0.00004 -0.00007 -0.00006 -0.00010 -0.00008 0.00000 0.00004 -0.00002 0.00002 0.00018 -0.00047 0.00004 -0.00071 0.00008 0.00080 -0.00004 -0.00072 0.00080 -0.00003 0.00019 0.00008 -0.00048 0.00004 0.00035 0.00009 -0.00036 0.00006 -0.00028 -0.00029 0.00012 -0.00035 0.00035 0.00006 0.00009 0.00015 -0.00029 0.00014 0.00007 0.00009 -0.00016 -0.00006 0.00031 -0.00025 -0.00006 0.00030 -0.00025 0.00007 -0.00015 0.00009 0.00015 -0.00029 0.00014 -0.00010 0.00050 -0.00040 0.00005 -0.00082 0.00077 -0.00011 -0.00007 0.00018 0.00032 -0.00016 -0.00016 -0.00007 -0.00011 0.00018 0.00005 0.00076 -0.00081 -0.00010 0.00050 -0.00040 0.00032 0.00001 0.00004 0.00004 0.00007 0.00003 -0.00001 0.00000 -0.00003 -0.00009 0.00006 -0.00011 0.00004 0.00014 0.00012 -0.00002 -0.00004 -0.00004 0.00012 -0.00002 0.00005 -0.00019 -0.00012 -0.00003 -0.00006 0.00014 0.00011 0.00000 -0.00017 0.00006 0.00005 -0.00002 -0.00002 -0.00004 -0.00006 -0.00003 -0.00006 -0.00002 0.00000 0.00000 0.00002 0.00005 0.00008 0.00003 0.00006 -0.00001 -0.00006 -0.00004 -0.00009 -0.00004 -0.00002 0.00001 0.00004 -0.00007 -0.00006 -0.00010 -0.00008 0.00000 0.00004 -0.00002 0.00002 2.58837 2.69597 2.05246 2.70274 2.05017 2.73183 2.53886 2.70274 2.73183 2.53886 2.58837 2.05017 2.69597 2.05246 2.58814 2.05198 2.69948 2.05412 2.64120 2.64120 2.05629 2.69948 2.58814 2.05412 2.05198 2.10815 2.09478 2.08025 2.10613 2.12982 2.04723 2.06702 2.06867 2.14750 2.06702 2.06867 2.14750 2.10613 2.04723 2.12982 2.10815 2.09478 2.08025 2.10187 2.08398 2.09733 2.10444 2.10781 2.07094 2.07876 2.05263 2.15180 2.09848 2.09235 2.09235 2.05263 2.07876 2.15180 2.10444 2.07094 2.10781 2.10187 2.08398 2.09733 2.06764 -0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 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 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000052 0.001108 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.397976e-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 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 2 13 14 3 15 11 23 5 9 23 6 16 7 17 8 18 9 19 10 11 20 12 13 21 22 1.3696 1.4269 1.0861 1.4306 1.0849 1.4452 1.3435 1.4306 1.4452 1.3435 1.3696 1.0849 1.4269 1.0861 1.3694 1.0858 1.4287 1.087 1.3978 1.3978 1.0881 1.4287 1.3694 1.087 1.0858 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A37 A38 A39 A40 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 9 9 11 3 3 10 11 11 13 1 1 12 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 13 14 14 3 15 15 11 23 23 9 23 23 6 16 16 7 17 17 8 18 18 9 19 19 8 10 10 11 20 20 10 12 12 13 21 21 12 22 22 4 120.7796 120.0386 119.1817 120.6685 122.025 117.3065 118.4346 118.5087 123.0566 118.4345 118.5089 123.0566 120.6686 117.3063 122.0251 120.7797 120.0389 119.1814 120.4345 119.3744 120.1911 120.5724 120.8153 118.6123 119.1103 117.6111 123.2787 120.2156 119.8923 119.8921 117.611 119.1102 123.2788 120.5724 118.6125 120.8151 120.4345 119.3745 120.191 118.4491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 13 13 14 14 2 2 14 14 1 1 15 15 2 2 23 23 2 11 9 9 23 23 5 5 23 23 5 9 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 4 4 8 8 9 9 20 20 3 3 10 10 11 11 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 13 13 13 13 3 3 3 3 11 11 11 11 23 23 5 5 5 5 9 9 9 9 23 23 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 15 3 15 12 22 12 22 11 23 11 23 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 19 9 19 4 10 4 10 11 20 11 20 3 12 3 12 13 21 13 21 1 22 1 -0.0008 -180.0023 179.9976 -0.0039 -0.0017 -179.9997 -180.0002 0.0019 0.005 179.9965 180.0064 -0.0021 -180.0078 -0.0067 0.0011 180.0023 180.002 -0.0069 0.0013 179.9973 180.0108 0.0067 0.0018 180.0034 -180.0081 -0.0065 -180.0002 0.0097 -0.0034 -180.0031 -179.9991 0.0011 0.0022 180.0034 180.0019 0.0032 0.0011 -180.0 179.9998 -0.0013 -0.003 -180.0047 179.9981 -0.0036 0.0004 180.0033 180.002 0.005 0.0021 180.0009 179.9992 -0.002 0.0043 180.0032 180.0055 0.0044 0.0 179.9979 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 255 A 255 A 255 455 255 47 47 772.0892204175 23 23 23 1.00e+00 60 F 0.000000 1.369608 0.000000 2.433372 1.430608 0.000000 4.741472 3.613231 2.308660 0.000000 6.006719 4.768483 3.613234 1.430610 0.000000 7.173106 6.006717 4.741473 2.433373 1.369605 0.000000 7.366305 6.374221 4.981488 2.829521 2.431465 1.426898 0.000000 6.447204 5.628206 4.197722 2.477646 2.821456 2.427120 1.369403 0.000000 5.033047 4.202566 2.772024 1.445201 2.470661 2.818874 2.430357 1.428691 0.000000 4.215642 3.732237 2.432077 2.432077 3.732237 4.215640 3.725074 2.487295 1.397811 0.000000 2.818874 2.470660 1.445200 2.772025 4.202569 5.033047 4.853176 3.754397 2.423707 1.397813 0.000000 2.427119 2.821455 2.477643 4.197721 5.628208 6.447203 6.171444 4.973511 3.754396 2.487296 1.428690 0.000000 1.426895 2.431464 2.829519 4.981488 6.374223 7.366305 7.280865 6.171445 4.853176 3.725077 2.430357 1.369405 0.000000 1.086090 2.131823 3.420161 5.704440 6.898965 8.120354 8.394064 7.513835 6.093365 5.301715 3.904775 3.399357 2.174136 0.000000 2.151415 1.084861 2.155814 3.918985 4.827015 6.156936 6.748277 6.191287 4.804664 4.584540 3.440949 3.906105 3.429288 2.488660 0.000000 6.156937 4.827014 3.918987 2.155814 1.084861 2.151415 3.429290 3.906106 3.440949 4.584540 4.804666 6.191287 6.748277 6.933941 4.639452 0.000000 8.120357 6.898965 5.704443 3.420163 2.131824 1.086090 2.174135 3.399355 3.904775 5.301713 6.093366 7.513835 8.394065 9.028247 6.933944 2.488664 0.000000 8.415153 7.450662 6.049460 3.915128 3.403577 2.176000 1.085812 2.133014 3.418133 4.615395 5.831914 7.096939 8.261447 9.453311 7.834008 4.316515 2.489058 0.000000 6.918097 6.270111 4.856695 3.456758 3.908404 3.420424 2.140506 1.086959 2.170247 2.724655 4.114397 5.123840 6.425400 8.002607 6.951139 4.993008 4.304519 2.472267 0.000000 4.876136 4.621916 3.428900 3.428901 4.621918 4.876137 4.096137 2.735564 2.157257 1.088076 2.157256 2.735563 4.096137 5.944976 5.550420 5.550422 5.944976 4.808699 2.521147 0.000000 3.420421 3.908403 3.456757 4.856698 6.270115 6.918100 6.425403 5.123844 4.114400 2.724661 2.170248 1.086959 2.140505 4.304519 4.993006 6.951142 8.002611 7.249285 5.041163 2.521149 0.000000 2.175999 3.403577 3.915126 6.049459 7.450664 8.415152 8.261446 7.096939 5.831913 4.615397 3.418132 2.133014 1.085812 2.489061 4.316514 7.834008 9.453312 9.212162 7.249281 4.808698 2.472263 0.000000 3.638507 2.384634 1.343528 1.343525 2.384635 3.638506 4.172342 3.727182 2.451917 2.828132 2.451918 3.727181 4.172342 4.514375 2.578661 2.578661 4.514376 5.257610 4.612390 3.916207 4.612392 5.257610 0.000000 C13H9N 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 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.5866,-.7699,-.0001;2.3842,-1.4259,-.0001;1.1543,-.6951,.0001;-1.1543,-.6951,.0001;-2.3842,-1.4259,.0001;-3.5866,-.7699,-.0001;-3.6404,.656,-.0001;-2.4868,1.3937,0;-1.2119,.7489,0;0,1.4456,0;1.2119,.7489,.0001;2.4868,1.3937,0;3.6404,.656,0;4.5141,-1.3349,-.0002;2.3197,-2.5088,-.0001;-2.3197,-2.5088,.0001;-4.5141,-1.3349,-.0001;-4.6061,1.1525,-.0002;-2.5206,2.4802,-.0001;0,2.5336,0;2.5206,2.4802,.0001;4.6061,1.1525,-.0001;0,-1.3826,0; 2.1536002 0.4652092 0.3825687 1 -555.584539403 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=541378064. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.36D-14 1.39D-09 XBig12= 5.00D+02 1.62D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.36D-14 1.39D-09 XBig12= 6.48D+01 1.45D+00. 69 vectors produced by pass 2 Test12= 1.36D-14 1.39D-09 XBig12= 7.56D-01 2.40D-01. 69 vectors produced by pass 3 Test12= 1.36D-14 1.39D-09 XBig12= 2.27D-03 7.51D-03. 69 vectors produced by pass 4 Test12= 1.36D-14 1.39D-09 XBig12= 3.22D-06 2.43D-04. 62 vectors produced by pass 5 Test12= 1.36D-14 1.39D-09 XBig12= 3.81D-09 8.82D-06. 11 vectors produced by pass 6 Test12= 1.36D-14 1.39D-09 XBig12= 2.69D-12 2.03D-07. 2 vectors produced by pass 7 Test12= 1.36D-14 1.39D-09 XBig12= 2.30D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.43D-15 Solved reduced A of dimension 420 with 72 vectors. Isotropic polarizability for W= 0.000000 150.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4639.300S 2020-02-17T10:40:11.000 -14.32258 -10.22512 -10.22512 -10.20825 -10.20465 -10.20461 -10.19772 -10.19772 -10.19688 -10.19688 -10.19646 -10.19646 -10.18917 -10.18917 -0.94157 -0.85394 -0.84109 -0.80053 -0.75703 -0.74432 -0.72377 -0.65779 -0.62835 -0.60487 -0.59269 -0.54928 -0.53307 -0.50284 -0.47660 -0.46711 -0.45147 -0.43928 -0.42738 -0.41639 -0.41538 -0.40839 -0.38398 -0.36442 -0.35901 -0.35289 -0.34252 -0.32384 -0.30653 -0.25941 -0.25114 -0.24439 -0.20927 -0.07329 -0.01714 0.00341 0.03228 0.05976 0.09637 0.10053 0.11707 0.14687 0.15038 0.16103 0.16757 0.17916 0.18206 0.18715 0.20943 0.23226 0.25653 0.26049 0.29371 0.30225 0.31429 0.32345 0.32585 0.34998 0.35015 0.43155 0.46781 0.47764 0.48376 0.50137 0.50849 0.52354 0.53154 0.53275 0.54091 0.55463 0.56421 0.57123 0.58148 0.58808 0.58843 0.59739 0.60298 0.61561 0.61762 0.62044 0.62706 0.63052 0.63386 0.64107 0.65057 0.67484 0.68183 0.72305 0.73073 0.77247 0.79011 0.80438 0.81438 0.81774 0.82195 0.82775 0.82925 0.83678 0.85155 0.87861 0.88474 0.90703 0.92030 0.92689 0.92998 0.95154 0.96910 0.97806 1.01735 1.03990 1.04520 1.06694 1.06868 1.10793 1.14243 1.16259 1.20042 1.22133 1.22391 1.23010 1.24408 1.26870 1.31441 1.32236 1.33527 1.34803 1.36109 1.36468 1.39799 1.40737 1.41072 1.41227 1.41678 1.45384 1.47718 1.47939 1.51044 1.58553 1.63580 1.68923 1.72317 1.74411 1.77879 1.79360 1.80537 1.81956 1.83526 1.84507 1.87113 1.88086 1.88514 1.89983 1.90767 1.91890 1.93215 1.93929 1.95417 1.95433 1.95537 1.98747 1.99248 2.01490 2.02429 2.08858 2.09189 2.11154 2.13271 2.20680 2.22317 2.23062 2.25941 2.27206 2.29117 2.31135 2.31234 2.34834 2.35583 2.35742 2.38128 2.38414 2.39764 2.42108 2.43389 2.45732 2.46185 2.46655 2.46710 2.47721 2.51882 2.53581 2.55471 2.57272 2.57442 2.58977 2.59437 2.61289 2.63543 2.64715 2.68031 2.68128 2.71288 2.73577 2.74573 2.75021 2.77616 2.78214 2.81063 2.86272 2.93987 2.95362 3.06473 3.08269 3.11575 3.16592 3.19147 3.21501 3.23653 3.23775 3.30240 3.30788 3.34096 3.38910 3.47345 3.48807 3.61424 3.84165 3.86171 4.08531 4.11428 4.13117 4.14982 4.15452 4.16643 4.24869 4.40442 4.41459 4.41891 4.52161 4.53888 4.76983 4.92006 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 22 23 C C C C C C C C C C C C C H H H H H H H H H N -0.092588 -0.083269 0.235935 0.235936 -0.083268 -0.092588 -0.094794 -0.123762 0.117591 -0.144907 0.117592 -0.123764 -0.094793 0.091105 0.100118 0.100118 0.091105 0.090128 0.087374 0.091699 0.087374 0.090128 -0.602471 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 23 C C C C C C C C C C C C C N -0.001483 0.016849 0.235935 0.235936 0.016850 -0.001483 -0.004666 -0.036388 0.117591 -0.053208 0.117592 -0.036389 -0.004665 -0.602471 -0.00000 263.107 0.000 143.808 0.001 0.000 44.800 445.583 0.000 278.526 0.001 -0.001 72.535 -2.2773 -0.0009 0.0006 0.0010 1.5103 2.4566 94.2580 118.5549 240.2025 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 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.2580 118.5548 240.2025 241.1257 278.2826 395.9227 408.5147 421.9311 484.6675 491.3895 512.8834 533.1286 597.0302 615.2628 632.1450 663.9150 755.7213 756.7057 764.4216 783.1641 804.1941 831.2942 876.9773 879.1470 914.2362 930.6962 931.5790 970.8719 974.5688 1002.3075 1002.4240 1029.5641 1033.3201 1139.4195 1165.1731 1168.3553 1189.1219 1201.3131 1240.5435 1291.2773 1308.5746 1344.8189 1346.2758 1401.6701 1430.2726 1438.5683 1483.7312 1507.9191 1526.5359 1571.7511 1603.3623 1632.6001 1671.1055 1688.6793 3169.7163 3175.9554 3176.6496 3187.7654 3187.8747 3202.8822 3203.1122 3216.0651 3216.5396 5.0850 3.7395 4.5600 4.7889 4.1549 3.8184 6.6358 4.7326 2.9601 2.9948 3.2634 7.0356 3.7457 7.0469 7.3214 6.3000 6.1643 1.2420 3.4068 1.3959 2.8171 4.2597 1.6348 1.5785 5.7430 1.5038 6.0749 1.3224 1.3533 1.2829 1.2836 2.1998 2.2883 1.8970 1.3126 1.3028 1.0914 1.3652 1.6886 2.1056 2.7952 3.0195 2.6133 2.8309 2.2002 10.1086 2.2469 3.1092 2.7744 6.2723 7.1914 5.6011 5.8001 5.9187 1.0906 1.0867 1.0868 1.0892 1.0893 1.0946 1.0946 1.0959 1.0961 0.0266 0.0310 0.1550 0.1640 0.1896 0.3527 0.6525 0.4964 0.4097 0.4261 0.5058 1.1782 0.7866 1.5717 1.7238 1.6361 2.0742 0.4190 1.1729 0.5045 1.0734 1.7343 0.7408 0.7188 2.8282 0.7675 3.1062 0.7344 0.7573 0.7594 0.7599 1.3739 1.4396 1.4511 1.0499 1.0478 0.9092 1.1608 1.5311 2.0685 2.8201 3.2174 2.7907 3.2769 2.6518 12.3255 2.9143 4.1654 3.8092 9.1295 10.8925 8.7959 9.5432 9.9442 6.4558 6.4581 6.4618 6.5210 6.5220 6.6161 6.6170 6.6781 6.6813 1.5062 0.0000 2.5200 0.0001 1.5315 1.7065 0.0012 0.2598 3.0609 0.0000 0.0000 1.9879 0.0109 9.5798 2.9168 3.6870 0.4318 74.1780 0.0000 0.0000 8.1322 2.9139 10.6832 0.0000 0.0897 17.4429 1.1031 0.0000 5.6601 0.0000 0.2010 4.3851 0.0002 0.4096 2.5789 9.6623 0.0931 1.7333 0.2939 0.9691 0.6428 0.6672 4.1104 2.4111 0.9371 6.0030 2.3296 3.7010 1.7421 35.3238 8.7965 8.1985 16.1352 5.5679 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6383,1.6457,-.0018;.9342,.4709,-.0009;-.4964,.4775,-.006;-2.4866,-.6925,-.0098;-3.1765,-1.9457,-.0088;-4.5454,-1.9896,-.0138;-5.3145,-.7877,-.0201;-4.6938,.433,-.0213;-3.268,.5232,-.0163;-2.5763,1.7379,-.0173;-1.1786,1.7515,-.0122;-.4063,2.9535,-.0129;.9621,2.9022,-.0079;2.7242,1.6287,.0021;1.4274,-.4954,.0036;-2.5721,-2.8466,-.0039;-5.0587,-2.9467,-.0129;-6.3986,-.849,-.0239;-5.2736,1.3524,-.0261;-3.1277,2.6759,-.0221;-.9277,3.9072,-.0176;1.543,3.8196,-.0084;-1.1431,-.7001,-.005; Gaussian 16 17-Feb-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 63 C1[X(C13H9N)] 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 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6383,1.6457,-.0018;.9342,.4709,-.0009;-.4964,.4775,-.006;-2.4866,-.6925,-.0098;-3.1765,-1.9457,-.0088;-4.5454,-1.9896,-.0138;-5.3145,-.7877,-.0201;-4.6938,.433,-.0213;-3.268,.5232,-.0163;-2.5763,1.7379,-.0173;-1.1786,1.7515,-.0122;-.4063,2.9535,-.0129;.9621,2.9022,-.0079;2.7242,1.6287,.0021;1.4274,-.4954,.0036;-2.5721,-2.8466,-.0039;-5.0587,-2.9467,-.0129;-6.3986,-.849,-.0239;-5.2736,1.3524,-.0261;-3.1277,2.6759,-.0221;-.9277,3.9072,-.0176;1.543,3.8196,-.0084;-1.1431,-.7001,-.005; chk=acridine.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.q0.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine.q0.m1.chk" Charge = 0 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 801 A 708 A 708 1001 801 47 47 772.0892204175 23 23 23 1.00e+00 60 F 0.000000 1.369608 0.000000 2.433372 1.430608 0.000000 4.741472 3.613231 2.308660 0.000000 6.006719 4.768483 3.613234 1.430610 0.000000 7.173106 6.006717 4.741473 2.433373 1.369605 0.000000 7.366305 6.374221 4.981488 2.829521 2.431465 1.426898 0.000000 6.447204 5.628206 4.197722 2.477646 2.821456 2.427120 1.369403 0.000000 5.033047 4.202566 2.772024 1.445201 2.470661 2.818874 2.430357 1.428691 0.000000 4.215642 3.732237 2.432077 2.432077 3.732237 4.215640 3.725074 2.487295 1.397811 0.000000 2.818874 2.470660 1.445200 2.772025 4.202569 5.033047 4.853176 3.754397 2.423707 1.397813 0.000000 2.427119 2.821455 2.477643 4.197721 5.628208 6.447203 6.171444 4.973511 3.754396 2.487296 1.428690 0.000000 1.426895 2.431464 2.829519 4.981488 6.374223 7.366305 7.280865 6.171445 4.853176 3.725077 2.430357 1.369405 0.000000 1.086090 2.131823 3.420161 5.704440 6.898965 8.120354 8.394064 7.513835 6.093365 5.301715 3.904775 3.399357 2.174136 0.000000 2.151415 1.084861 2.155814 3.918985 4.827015 6.156936 6.748277 6.191287 4.804664 4.584540 3.440949 3.906105 3.429288 2.488660 0.000000 6.156937 4.827014 3.918987 2.155814 1.084861 2.151415 3.429290 3.906106 3.440949 4.584540 4.804666 6.191287 6.748277 6.933941 4.639452 0.000000 8.120357 6.898965 5.704443 3.420163 2.131824 1.086090 2.174135 3.399355 3.904775 5.301713 6.093366 7.513835 8.394065 9.028247 6.933944 2.488664 0.000000 8.415153 7.450662 6.049460 3.915128 3.403577 2.176000 1.085812 2.133014 3.418133 4.615395 5.831914 7.096939 8.261447 9.453311 7.834008 4.316515 2.489058 0.000000 6.918097 6.270111 4.856695 3.456758 3.908404 3.420424 2.140506 1.086959 2.170247 2.724655 4.114397 5.123840 6.425400 8.002607 6.951139 4.993008 4.304519 2.472267 0.000000 4.876136 4.621916 3.428900 3.428901 4.621918 4.876137 4.096137 2.735564 2.157257 1.088076 2.157256 2.735563 4.096137 5.944976 5.550420 5.550422 5.944976 4.808699 2.521147 0.000000 3.420421 3.908403 3.456757 4.856698 6.270115 6.918100 6.425403 5.123844 4.114400 2.724661 2.170248 1.086959 2.140505 4.304519 4.993006 6.951142 8.002611 7.249285 5.041163 2.521149 0.000000 2.175999 3.403577 3.915126 6.049459 7.450664 8.415152 8.261446 7.096939 5.831913 4.615397 3.418132 2.133014 1.085812 2.489061 4.316514 7.834008 9.453312 9.212162 7.249281 4.808698 2.472263 0.000000 3.638507 2.384634 1.343528 1.343525 2.384635 3.638506 4.172342 3.727182 2.451917 2.828132 2.451918 3.727181 4.172342 4.514375 2.578661 2.578661 4.514376 5.257610 4.612390 3.916207 4.612392 5.257610 0.000000 C13H9N 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 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;23;14;15;16;17;18;19;20;21;22/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.5866,-.7699,-.0001;2.3842,-1.4259,-.0001;1.1543,-.6951,.0001;-1.1543,-.6951,.0001;-2.3842,-1.4259,.0001;-3.5866,-.7699,-.0001;-3.6404,.656,-.0001;-2.4868,1.3937,0;-1.2119,.7489,0;0,1.4456,0;1.2119,.7489,.0001;2.4868,1.3937,0;3.6404,.656,0;4.5141,-1.3349,-.0002;2.3197,-2.5088,-.0001;-2.3197,-2.5088,.0001;-4.5141,-1.3349,-.0001;-4.6061,1.1525,-.0002;-2.5206,2.4802,-.0001;0,2.5336,0;2.5206,2.4802,.0001;4.6061,1.1525,-.0001;0,-1.3826,0; 2.1536002 0.4652092 0.3825687 12 -555.746630782 PT12280.500S 2020-02-17T11:05:46.000 -14.31096 -10.21822 -10.21821 -10.20029 -10.19778 -10.19771 -10.18902 -10.18902 -10.18754 -10.18754 -10.18697 -10.18697 -10.18047 -10.18047 -0.95125 -0.86378 -0.85085 -0.80996 -0.76632 -0.75364 -0.73295 -0.66717 -0.63832 -0.61443 -0.60164 -0.55822 -0.54391 -0.51297 -0.48525 -0.47760 -0.46208 -0.44825 -0.43701 -0.42843 -0.42679 -0.41826 -0.39343 -0.37634 -0.36897 -0.36273 -0.35307 -0.33625 -0.31851 -0.27149 -0.26508 -0.25625 -0.22170 -0.08822 -0.03399 -0.01597 -0.00927 -0.00328 0.00039 0.00435 0.01630 0.01809 0.03474 0.03574 0.03790 0.03996 0.05167 0.06017 0.06378 0.06543 0.06722 0.07348 0.09337 0.09383 0.09448 0.09628 0.09783 0.10730 0.10992 0.11127 0.11176 0.11597 0.11904 0.12374 0.12680 0.12924 0.13072 0.13353 0.13455 0.14303 0.14325 0.15381 0.16509 0.16546 0.16901 0.17181 0.18157 0.18302 0.18537 0.18808 0.18979 0.19671 0.19962 0.20493 0.21201 0.22043 0.22506 0.22542 0.23076 0.23292 0.23770 0.25027 0.25131 0.25198 0.25833 0.25848 0.26863 0.27357 0.27584 0.27866 0.28209 0.28914 0.29026 0.29329 0.29572 0.29785 0.30044 0.30918 0.30935 0.31053 0.31428 0.32255 0.33125 0.33323 0.33569 0.35187 0.35348 0.36066 0.37092 0.37345 0.38274 0.38998 0.39105 0.39490 0.40882 0.41205 0.41351 0.41918 0.42647 0.43350 0.43990 0.44177 0.44867 0.45536 0.46442 0.46837 0.47295 0.47368 0.48368 0.49887 0.49892 0.51214 0.51649 0.51957 0.52105 0.52198 0.52404 0.52670 0.53334 0.54154 0.54465 0.55108 0.55915 0.56153 0.56217 0.56236 0.57707 0.57917 0.58545 0.59105 0.60764 0.60924 0.61907 0.62251 0.62508 0.62946 0.63477 0.63736 0.63868 0.64859 0.65010 0.65135 0.66404 0.66458 0.66489 0.66621 0.67898 0.68542 0.70011 0.70358 0.71260 0.71497 0.72061 0.72210 0.72612 0.72898 0.73485 0.73920 0.74936 0.75078 0.75403 0.75809 0.75977 0.76218 0.77134 0.77780 0.77885 0.80171 0.80641 0.81233 0.81413 0.83090 0.83140 0.83276 0.83526 0.84922 0.85323 0.86035 0.88485 0.88495 0.88537 0.88746 0.90580 0.92580 0.92684 0.93036 0.93169 0.93993 0.95587 0.95601 0.95792 0.96558 0.97836 0.98535 0.98821 0.99227 0.99298 1.00410 1.00681 1.01905 1.03690 1.05876 1.07216 1.08989 1.09635 1.09931 1.10881 1.12837 1.13228 1.13994 1.15085 1.15635 1.18762 1.19744 1.24037 1.24091 1.26379 1.26561 1.27840 1.28682 1.28964 1.29109 1.29507 1.29853 1.31181 1.31759 1.33137 1.33173 1.33878 1.34709 1.36383 1.36395 1.38778 1.39243 1.41199 1.41301 1.42003 1.43466 1.43578 1.43707 1.44853 1.45776 1.45972 1.46354 1.46536 1.46826 1.48467 1.50190 1.50258 1.50276 1.51028 1.52761 1.53949 1.54739 1.55106 1.56121 1.57595 1.57894 1.58050 1.58115 1.59808 1.61507 1.61568 1.64688 1.65598 1.66802 1.67085 1.67386 1.68058 1.70803 1.70871 1.72485 1.74271 1.75791 1.78182 1.78676 1.78764 1.80258 1.81516 1.85390 1.85870 1.86809 1.89377 1.89793 1.90894 1.93079 1.93176 1.94986 1.97529 1.97775 1.98198 1.98807 1.98882 1.99297 2.00774 2.01225 2.02434 2.02764 2.04189 2.04392 2.04629 2.05863 2.06888 2.07373 2.07893 2.08692 2.12907 2.13467 2.16496 2.16989 2.19646 2.20542 2.24092 2.28281 2.29179 2.30700 2.32879 2.34070 2.34211 2.34792 2.36072 2.36675 2.37541 2.39277 2.39884 2.42532 2.43136 2.44985 2.51309 2.52468 2.53255 2.56912 2.57038 2.57368 2.59504 2.60598 2.62453 2.63016 2.63087 2.63768 2.66865 2.67550 2.68501 2.69590 2.69677 2.69889 2.72685 2.72785 2.74922 2.76672 2.76732 2.78968 2.79066 2.79636 2.80964 2.81673 2.82140 2.82942 2.82951 2.84532 2.85052 2.85529 2.85897 2.89729 2.89917 2.90343 2.90772 2.91127 2.93113 2.93331 2.95020 2.96591 2.97564 2.98138 2.98284 2.98976 3.00090 3.01082 3.02913 3.02949 3.04408 3.04939 3.05317 3.07738 3.07741 3.07830 3.08191 3.09981 3.10252 3.11120 3.11785 3.12406 3.14346 3.16287 3.17084 3.17618 3.17765 3.17867 3.19368 3.20164 3.24399 3.26178 3.26854 3.28612 3.28925 3.32059 3.32747 3.34314 3.34617 3.35989 3.36736 3.37761 3.38419 3.40012 3.40237 3.42178 3.42843 3.43026 3.45802 3.45951 3.46647 3.53622 3.53747 3.54542 3.55990 3.56334 3.56948 3.57086 3.57530 3.58684 3.61620 3.62940 3.64083 3.69419 3.69726 3.71053 3.72123 3.72184 3.73122 3.75661 3.77185 3.79832 3.79867 3.79946 3.80854 3.81039 3.81891 3.82742 3.82901 3.84532 3.84650 3.89424 3.89471 3.90482 3.91781 3.96016 3.97286 4.01153 4.02069 4.02080 4.02364 4.04576 4.05494 4.08677 4.12500 4.13521 4.14561 4.18836 4.19883 4.21137 4.21965 4.24589 4.27417 4.27662 4.31389 4.33525 4.34939 4.37294 4.37448 4.37649 4.38001 4.38103 4.41944 4.42190 4.43767 4.43944 4.46235 4.46393 4.49065 4.50829 4.51656 4.52412 4.54707 4.54999 4.55804 4.57107 4.59703 4.60270 4.60838 4.62133 4.62281 4.63266 4.70321 4.71026 4.71468 4.72434 4.75849 4.78352 4.81576 4.81763 4.84482 4.86346 4.86678 4.89822 4.98006 4.98167 4.98798 5.00593 5.02520 5.04020 5.10164 5.14055 5.18414 5.19754 5.28246 5.28758 5.33378 5.52860 5.53469 5.65204 5.67343 5.73145 5.76409 5.77001 5.82565 5.83454 5.86521 5.94482 6.01535 6.05529 6.09607 6.34589 6.37613 6.52425 6.59416 6.89630 7.10825 7.12606 7.17061 7.18579 7.20806 7.22790 7.22877 7.23234 7.24644 7.24998 7.26111 7.28544 7.35861 7.37485 7.37689 7.38987 7.40947 7.42883 7.46526 7.49357 7.49708 7.49822 7.50138 7.51121 7.51175 7.53079 7.53445 7.54259 7.58429 7.61169 7.61221 7.62369 7.62943 7.64866 7.65554 7.67271 7.79997 7.84766 7.84946 7.86435 7.87175 7.89890 7.90060 7.96006 7.97435 7.98717 8.03727 8.05079 8.08496 8.11001 8.13840 8.15494 8.23422 8.26782 8.27521 8.28738 8.35402 8.36400 8.37473 8.38502 8.38850 8.40471 8.40805 8.41250 8.42746 8.42909 8.44989 8.46211 8.46407 8.48697 8.49281 8.54131 8.55420 8.62288 8.67048 8.70424 8.71577 8.72951 8.75841 8.79859 8.96692 9.34604 9.35390 9.43352 9.48413 9.62073 9.66625 9.67254 9.69701 9.69954 9.81667 9.82307 10.39992 10.53096 10.72136 11.25377 11.50428 24.83747 25.06639 25.27450 25.29344 25.43888 25.48004 25.58658 25.61065 25.82853 25.91086 25.91347 26.06646 26.07758 36.32055 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 22 23 C C C C C C C C C C C C C H H H H H H H H H N -0.178058 0.399874 -0.364413 -0.364410 0.399883 -0.178061 -0.297750 0.111939 0.427050 0.526860 0.427051 0.111939 -0.297747 0.044493 0.044059 0.044059 0.044492 0.044684 0.021340 0.015951 0.021340 0.044684 -1.049259 -0.00000 -0.0000 1.9373 -0.0001 1.9373 -67.2426 -75.9426 -86.6558 0.0000 0.0001 0.0003 9.3710 0.6711 -10.0421 0.0000 0.0001 0.0003 -0.0002 12.0984 0.0001 0.0001 -5.1047 -0.0052 -0.0000 -1.2854 -0.0008 0.0010 -2743.2839 -714.3119 -101.3976 -0.0000 0.0044 -0.0000 0.0025 0.0000 0.0001 -583.5952 -594.0488 -157.8821 0.0033 -0.0006 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 ZGHIDA 2020-02-17T00:00:00.000 0 acridine.q0.m1 0 1 Version=EM64L-G16RevB.01 State=1-A HF=-555.7466308 RMSD=9.976e-09 Dipole=-0.3862558,0.6570481,-0.0033745 Quadrupole=5.3057666,2.160119,-7.4658855,2.8259565,0.0383176,-0.0174581 PG=C01 [X(C13H9N1)] 0 1.6382828811 1.6456745699 -0.0018136037 0 0.9342254558 0.4708864332 -0.0009266388 0 -0.4963582969 0.4775176121 -0.0060312015 0 -2.4865822983 -0.6924835125 -0.0098441796 0 -3.1765380465 -1.9457214013 -0.0087628842 0 -4.5454323158 -1.9895667769 -0.0137693013 0 -5.3144833055 -0.7876693531 -0.0201013826 0 -4.6938165617 0.4330010202 -0.0213214673 0 -3.267986593 0.5232354777 -0.0163049647 0 -2.5763206218 1.7379261207 -0.0173404617 0 -1.1785828745 1.7515406658 -0.0122440064 0 -0.4063047136 2.9535143685 -0.0129271132 0 0.9621280157 2.9021807553 -0.0078607847 0 2.7242333279 1.6287006027 0.0021350788 0 1.427419221 -0.4953754996 0.0035908476 0 -2.5721109859 -2.8465918569 -0.0039260843 0 -5.0587442277 -2.9466992028 -0.0129434206 0 -6.3985533571 -0.84903431 -0.0239332829 0 -5.2735537031 1.3524366114 -0.0261341747 0 -3.1277308247 2.6759200944 -0.0220812854 0 -0.9277220166 3.9072346381 -0.0175642676 0 1.5429694258 3.8195746798 -0.0084479022 0 -1.1430875348 -0.7001098268 -0.005004519