Gaussian 16 GINC-CIBELES26 ZGHIDA acridine-H2.c5.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;1.5573,-.4403,.0066;-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.c5.q2.m1.gjf-176110/Gau-622.inp" -scrdir="/temporal/zghida/acridine-H2.c5.q2.m1.gjf-176110/" chk=acridine-H2.c5.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.c5.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 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3646 1.4258 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.4328 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 1 1 3 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 2 2 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 3 14 14 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 120.7675 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 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 13 2 2 1 1 14 14 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 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 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 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 -179.9786 0.078 179.9999 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 -179.9844 -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 441 245 740.3373013104 21 1.00e+00 60 F Berny optimization. local minimum Step number 15 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.01688 0.01703 0.01724 0.01786 0.01822 0.01906 0.01927 0.01974 0.02005 0.02086 0.02096 0.02138 0.02221 0.02299 0.02403 0.02623 0.03627 0.06882 0.13580 0.14093 0.15850 0.15954 0.15998 0.16123 0.16934 0.19001 0.22434 0.22509 0.23453 0.24504 0.24733 0.25966 0.26061 0.31151 0.33566 0.33623 0.33633 0.33634 0.33669 0.33694 0.33941 0.35719 0.35889 0.37728 0.39738 0.39951 0.41129 0.41483 0.43341 0.44680 0.48600 0.49505 0.50037 0.50741 0.52343 0.60355 -1.45576283e-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 2.45895 2.56593 2.82618 2.05170 2.73818 2.48554 2.71369 2.73627 2.53795 2.64500 2.05688 2.55624 2.05299 2.47375 2.77716 2.05297 2.64713 2.65015 2.05140 2.70765 2.64027 2.05667 2.05166 2.57690 1.83274 2.32612 2.12128 2.07312 2.02827 2.18053 2.10813 2.05140 2.12355 2.13320 2.08615 2.06063 1.82412 2.18565 2.26564 2.59148 1.82533 2.27627 2.17913 2.07953 2.08420 2.11792 2.07034 2.10839 2.10445 2.04057 2.10155 2.14090 2.14522 2.10387 2.03088 1.83419 2.25720 2.18460 2.06658 -0.09068 2.96517 0.06048 3.07668 0.06577 -3.12717 -3.00260 0.08764 3.11278 -0.04793 0.02739 -3.13332 -3.10079 -0.01410 0.00468 -3.04933 3.13075 0.07674 -0.04108 -3.12397 3.11668 0.03379 3.14046 -0.01680 -0.01074 -3.02958 3.04449 0.02565 0.10019 3.11121 -0.13247 2.93520 0.07411 -3.12736 -2.99891 0.08281 -0.01910 3.12312 -3.10066 0.04155 -0.00881 -3.13082 3.13216 0.01015 0.01445 -3.03787 3.13580 0.08347 -0.00623 -3.02920 3.04957 0.02660 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00006 -0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00005 0.00002 -0.00000 0.00001 0.00007 -0.00002 0.00003 -0.00004 -0.00002 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -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 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00005 -0.00000 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00000 0.00002 0.00001 -0.00002 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00003 0.00005 -0.00002 0.00006 -0.00002 0.00000 0.00004 -0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00008 -0.00001 -0.00001 0.00036 0.00067 -0.00026 0.00011 -0.00022 -0.00004 -0.00048 -0.00030 0.00009 0.00013 -0.00011 -0.00007 -0.00013 0.00007 -0.00001 -0.00023 0.00002 -0.00020 0.00012 -0.00010 0.00009 -0.00013 0.00003 0.00006 0.00006 -0.00031 0.00027 -0.00010 -0.00040 -0.00001 0.00050 0.00075 -0.00025 -0.00002 -0.00049 -0.00026 0.00009 0.00008 -0.00014 -0.00015 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00024 0.00003 -0.00019 0.00002 -0.00035 0.00023 -0.00013 -0.00001 -0.00002 -0.00010 -0.00000 0.00001 0.00003 0.00013 -0.00009 0.00006 -0.00009 -0.00004 0.00000 0.00001 -0.00008 0.00009 -0.00001 0.00001 0.00012 -0.00004 0.00007 -0.00006 -0.00003 -0.00000 -0.00007 0.00015 -0.00014 -0.00002 -0.00013 0.00004 0.00008 0.00008 -0.00003 -0.00005 -0.00006 -0.00008 0.00015 0.00002 0.00002 -0.00006 0.00002 0.00004 0.00016 -0.00020 -0.00009 0.00016 -0.00007 -0.00011 0.00003 0.00008 -0.00003 0.00004 -0.00002 0.00002 -0.00011 0.00008 -0.00002 0.00003 -0.00004 -0.00005 -0.00001 -0.00007 0.00006 -0.00018 -0.00001 -0.00006 0.00006 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00005 -0.00011 0.00012 0.00001 0.00014 0.00003 0.00007 -0.00000 0.00005 -0.00003 0.00007 0.00009 -0.00017 -0.00006 -0.00007 0.00004 0.00008 -0.00003 0.00008 0.00008 -0.00015 -0.00007 -0.00016 -0.00008 -0.00003 0.00004 -0.00010 -0.00003 0.00002 0.00006 -0.00005 -0.00002 0.00012 0.00024 0.00008 0.00020 -0.00012 0.00010 -0.00024 -0.00002 -0.00002 -0.00002 -0.00014 -0.00000 -0.00001 0.00005 0.00015 -0.00011 0.00005 -0.00014 -0.00005 0.00001 -0.00000 -0.00012 0.00013 -0.00001 0.00003 0.00012 -0.00006 0.00010 -0.00010 -0.00004 -0.00001 -0.00007 0.00019 -0.00017 -0.00000 -0.00014 0.00004 0.00010 0.00009 -0.00003 -0.00006 -0.00007 -0.00009 0.00019 0.00003 0.00003 -0.00002 0.00007 0.00002 0.00022 -0.00022 -0.00009 0.00020 -0.00010 -0.00015 0.00006 0.00009 -0.00002 0.00003 -0.00001 0.00005 -0.00014 0.00010 -0.00004 0.00011 -0.00006 -0.00006 0.00036 0.00060 -0.00020 -0.00006 -0.00023 -0.00010 -0.00043 -0.00029 0.00008 0.00009 -0.00006 -0.00006 -0.00018 -0.00004 0.00011 -0.00022 0.00017 -0.00017 0.00019 -0.00011 0.00013 -0.00016 0.00010 0.00015 -0.00012 -0.00037 0.00020 -0.00005 -0.00032 -0.00004 0.00058 0.00082 -0.00040 -0.00009 -0.00065 -0.00034 0.00005 0.00013 -0.00025 -0.00017 0.00005 0.00004 -0.00002 -0.00003 0.00011 0.00000 0.00011 0.00001 -0.00010 -0.00024 -0.00001 -0.00015 2.45894 2.56591 2.82603 2.05170 2.73816 2.48559 2.71384 2.73616 2.53801 2.64486 2.05683 2.55625 2.05298 2.47364 2.77729 2.05296 2.64716 2.65027 2.05134 2.70775 2.64017 2.05663 2.05165 2.57683 1.83294 2.32595 2.12128 2.07298 2.02831 2.18063 2.10822 2.05137 2.12349 2.13313 2.08606 2.06081 1.82415 2.18568 2.26562 2.59155 1.82535 2.27649 2.17891 2.07944 2.08440 2.11782 2.07018 2.10845 2.10455 2.04056 2.10158 2.14089 2.14527 2.10373 2.03098 1.83415 2.25731 2.18455 2.06652 -0.09032 2.96577 0.06028 3.07661 0.06554 -3.12726 -3.00303 0.08735 3.11286 -0.04784 0.02733 -3.13338 -3.10096 -0.01414 0.00479 -3.04955 3.13092 0.07657 -0.04089 -3.12408 3.11682 0.03363 3.14056 -0.01664 -0.01086 -3.02995 3.04469 0.02559 0.09987 3.11116 -0.13189 2.93602 0.07371 -3.12744 -2.99956 0.08247 -0.01904 3.12324 -3.10091 0.04138 -0.00877 -3.13078 3.13213 0.01012 0.01456 -3.03787 3.13591 0.08348 -0.00633 -3.02944 3.04956 0.02645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.001111 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.278827e-08 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 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3012 1.3578 1.4955 1.0857 1.449 1.3153 1.436 1.448 1.343 1.3997 1.0885 1.3527 1.0864 1.3091 1.4696 1.0864 1.4008 1.4024 1.0856 1.4328 1.3972 1.0883 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 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 2 2 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 3 14 14 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 4 147.6455 105.0086 133.2771 121.5405 118.7809 116.2112 124.9354 120.787 117.5363 121.6705 122.2236 119.5277 118.0654 104.5146 125.2283 129.8119 148.4809 104.5837 130.4208 124.8549 119.1483 119.4161 121.3476 118.6216 120.8021 120.5763 116.9162 120.4098 122.6645 122.912 120.5428 116.361 105.0914 129.3279 125.1686 118.4063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 2 2 1 1 14 14 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 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 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 12 20 11 21 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 -5.1956 169.8918 3.4652 176.2806 3.7686 -179.1735 -172.0363 5.0216 178.3491 -2.7462 1.5692 -179.5261 -177.662 -0.8077 0.268 -174.7137 179.3788 4.397 -2.3536 -178.9904 178.5729 1.9361 179.9352 -0.9624 -0.6155 -173.5824 174.4364 1.4695 5.7406 178.259 -7.5902 168.1744 4.2461 -179.1843 -171.825 4.7445 -1.0942 178.9414 -177.6548 2.3809 -0.505 -179.3829 179.4595 0.5816 0.8281 -174.0572 179.668 4.7826 -0.357 -173.5603 174.7273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;1.5573,-.4403,.0066;-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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2.1596740 0.4977223 0.4045663 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 -0.107992687 0.003208930 0.015188851 0.065291526 -0.022475483 -0.002042977 -0.064053683 -0.038197820 0.013165119 0.036662847 0.008310142 -0.004787586 0.044338423 0.009342366 -0.012229531 -0.083394848 -0.014882402 -0.019842798 0.103913259 -0.005611084 0.021696330 -0.060600664 0.018825756 -0.007636989 0.008395143 -0.007305599 0.016708292 -0.018514588 0.011781253 0.000793163 0.017365641 0.017193590 -0.003686869 -0.039592427 -0.018394907 -0.013275944 0.086746944 0.018575529 -0.015870800 -0.006003493 0.001166149 -0.010458633 -0.008505440 0.004622178 0.006666559 0.007370054 0.002733765 0.006005076 0.003967411 -0.003143325 -0.009590825 0.005311017 -0.007531321 0.000686796 0.010908451 -0.003210464 0.006877158 -0.007208757 -0.002835571 0.006415258 0.005595870 0.027828315 0.005220348 0.107992687 0.031472296 10 -553.497151026 PT5001.300S 2020-01-30T15:49:31.000 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 0.212165 -0.039704 0.289433 0.271843 -0.003270 -0.074447 0.209983 -0.080137 0.122727 -0.054010 0.105233 -0.048635 -0.074988 0.262191 0.243942 0.250993 0.240718 0.207779 0.227973 0.249145 -0.518932 2.00000 -14.65643 -10.63583 -10.62789 -10.58363 -10.56653 -10.56233 -10.56115 -10.55719 -10.55259 -10.55204 -10.54894 -10.54592 -10.54197 -10.53915 -1.28550 -1.22759 -1.20800 -1.14720 -1.11526 -1.09674 -1.07477 -1.00347 -0.95248 -0.94065 -0.93792 -0.88309 -0.84948 -0.84430 -0.81892 -0.80870 -0.79120 -0.78624 -0.75900 -0.75323 -0.74554 -0.72403 -0.72136 -0.71914 -0.70342 -0.67606 -0.64349 -0.59822 -0.58788 -0.58330 -0.54719 -0.45747 -0.45248 -0.40448 -0.34652 -0.33857 -0.30321 -0.26655 -0.19034 -0.17737 -0.17557 -0.16669 -0.14577 -0.13517 -0.12769 -0.12114 -0.10343 -0.10014 -0.08645 -0.07422 -0.04996 -0.02864 -0.01403 -0.01238 0.01230 0.03025 0.07182 0.09498 0.10062 0.11699 0.15530 0.16116 0.17765 0.18389 0.19017 0.19627 0.20190 0.22596 0.23220 0.24901 0.25316 0.25735 0.26541 0.27667 0.28049 0.29634 0.30216 0.30546 0.31280 0.32273 0.33187 0.33430 0.35627 0.36021 0.36982 0.38618 0.41891 0.45517 0.46820 0.47550 0.49074 0.49696 0.50343 0.50767 0.51483 0.52480 0.53496 0.54138 0.55808 0.57404 0.59368 0.59996 0.60391 0.62363 0.64443 0.67540 0.70440 0.72368 0.74718 0.77001 0.78683 0.80460 0.83933 0.87407 0.88124 0.90049 0.90848 0.92995 0.93488 0.97022 0.98543 0.99825 1.01046 1.01783 1.02558 1.02911 1.05519 1.09168 1.09903 1.10907 1.14597 1.18420 1.25028 1.25242 1.28547 1.30577 1.34611 1.35937 1.40465 1.41558 1.43616 1.44573 1.46246 1.47392 1.47808 1.48977 1.49498 1.51246 1.53071 1.56602 1.59200 1.61388 1.61949 1.64169 1.65597 1.69188 1.71480 1.73945 1.76635 1.77453 1.78754 1.81837 1.85589 1.86988 1.87334 1.90712 1.91523 1.92510 1.93399 1.94769 1.96528 1.98019 2.00194 2.02238 2.05013 2.09945 2.11371 2.11602 2.14445 2.15648 2.16245 2.18042 2.18885 2.20904 2.23738 2.25874 2.26857 2.29134 2.30782 2.33099 2.34387 2.34863 2.38677 2.39413 2.39982 2.42633 2.44178 2.46004 2.50959 2.51820 2.54633 2.59715 2.61972 2.67272 2.71138 2.75756 2.87957 2.88533 2.91184 2.96355 3.01194 3.03282 3.19046 3.22624 3.28117 3.32056 3.33143 3.73761 3.75461 3.80827 3.83939 3.85114 3.86262 3.93624 4.07446 4.10310 4.11436 4.18887 4.21281 4.37067 4.52823 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 0.247718 -0.025107 0.226531 0.324233 -0.095098 -0.036042 0.248829 -0.040227 0.023812 -0.055959 0.154955 -0.137568 -0.038508 0.276022 0.242654 0.272097 0.266393 0.196308 0.229641 0.267605 -0.548289 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2934 1.8947 -0.0323 1.9176 30.9159 -41.6478 -77.4075 -1.8284 0.1241 0.0311 60.2957 -12.2680 -48.0277 -1.8284 0.1241 0.0311 -5.0774 12.7052 -0.0467 -1.3159 -5.2192 3.1104 -0.2124 -1.1845 -1.8401 4.7067 -927.1033 -461.6561 -76.5042 99.5807 3.0000 -34.9749 0.2093 0.1691 -0.0418 -310.4112 -477.1719 -131.7732 -0.4715 0.2912 0.4804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -553.497151 3.238E-9 3.972E-5 29.824156,5.88277,-35.7069259,24.2112118,0.1856911,0.014114 C01 [X(C13H7N1)] -0.505577 0.5597488 -0.0159531 0.000015485 -0.000002118 0.000000751 -0.000052753 0.000042684 0.000010207 0.000006665 -0.000031734 0.000007250 -0.000085146 0.000061527 0.000001304 -0.000056835 -0.000110444 0.000020418 0.000045536 0.000034497 -0.000013304 0.000025784 0.000034810 -0.000005740 -0.000069094 -0.000084257 0.000008519 0.000104483 -0.000010816 -0.000005700 -0.000109359 0.000061935 -0.000015393 0.000086911 -0.000016606 -0.000003373 0.000058797 0.000058349 0.000006012 -0.000034266 -0.000027783 -0.000016827 0.000002073 0.000005385 0.000000228 0.000002821 0.000025512 -0.000001280 -0.000007705 0.000000986 0.000001144 0.000025901 0.000016168 0.000005903 0.000006251 -0.000018851 0.000003817 -0.000005890 -0.000020415 0.000006173 -0.000002498 0.000002141 0.000002511 0.000042840 -0.000020969 -0.000012618 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:1.3517,1.6341,-.0006;.9613,.3932,-.031;-.5324,.456,.0078;-2.5057,-.693,-.0111;-3.1746,-1.9637,-.0174;-4.5701,-2.0725,-.0194;-5.0099,-.7934,-.0001;-4.7288,.4841,-.0492;-3.2611,.5422,-.0006;-2.5794,1.7658,-.0162;-1.177,1.7535,-.0181;-.3931,2.9529,-.0205;1.004,2.9466,-.0156;1.4874,-.55,-.142;-2.5898,-2.8782,.062;-5.1264,-3.0008,.0752;-5.3805,1.3445,-.1728;-3.1233,2.7052,-.026;-.8723,3.9269,.0572;1.633,3.8261,.0823;-1.1628,-.6984,.0032; Gaussian 16 GINC-CIBELES26 ZGHIDA acridine-H2.c5.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:1.3517,1.6341,-.0006;.9613,.3932,-.031;-.5324,.456,.0078;-2.5057,-.693,-.0111;-3.1746,-1.9637,-.0174;-4.5701,-2.0725,-.0194;-5.0099,-.7934,-.0001;-4.7288,.4841,-.0492;-3.2611,.5422,-.0006;-2.5794,1.7658,-.0162;-1.177,1.7535,-.0181;-.3931,2.9529,-.0205;1.004,2.9466,-.0156;1.4874,-.55,-.142;-2.5898,-2.8782,.062;-5.1264,-3.0008,.0752;-5.3805,1.3445,-.1728;-3.1233,2.7052,-.026;-.8723,3.9269,.0572;1.633,3.8261,.0823;-1.1628,-.6984,.0032; acridine-H2.c5.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 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 2 13 3 14 11 21 5 9 21 6 15 7 16 8 9 17 10 11 18 12 13 19 20 1.3012 1.3578 1.4955 1.0857 1.449 1.3153 1.436 1.448 1.343 1.3997 1.0885 1.3527 1.0864 1.3091 1.4696 1.0864 1.4008 1.4024 1.0856 1.4328 1.3972 1.0883 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 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 2 2 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 3 14 14 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 4 147.6455 105.0086 133.2771 121.5405 118.7809 116.2112 124.9354 120.787 117.5363 121.6705 122.2236 119.5277 118.0654 104.5146 125.2283 129.8119 148.4809 104.5837 130.4208 124.8549 119.1483 119.4161 121.3476 118.6216 120.8021 120.5763 116.9162 120.4098 122.6645 122.912 120.5428 116.361 105.0914 129.3279 125.1686 118.4063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 2 2 1 1 14 14 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 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 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 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 12 20 11 21 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 -5.1956 169.8918 3.4652 176.2806 3.7686 -179.1735 -172.0363 5.0216 178.3491 -2.7462 1.5692 -179.5261 -177.662 -0.8077 0.268 -174.7137 179.3788 4.397 -2.3536 -178.9904 178.5729 1.9361 179.9352 -0.9624 -0.6155 -173.5824 174.4364 1.4695 5.7406 178.259 -7.5902 168.1744 4.2461 -179.1843 -171.825 4.7445 -1.0942 178.9414 -177.6548 2.3809 -0.505 -179.3829 179.4595 0.5816 0.8281 -174.0572 179.668 4.7826 -0.357 -173.5603 174.7273 1.524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00130 0.00745 0.00758 0.01405 0.01583 0.01665 0.01700 0.01859 0.01983 0.02075 0.02204 0.02434 0.02579 0.02801 0.02845 0.03361 0.03522 0.06217 0.06697 0.08838 0.08853 0.10832 0.11290 0.11807 0.12212 0.12869 0.15617 0.15821 0.17455 0.18218 0.19502 0.19568 0.20666 0.21541 0.23774 0.26298 0.31471 0.32204 0.33973 0.35807 0.35944 0.36236 0.36339 0.36434 0.36456 0.36593 0.39576 0.41754 0.42318 0.43785 0.48512 0.48960 0.51270 0.56882 0.59109 0.61582 Angle between quadratic step and forces= 82.62 degrees. 1 2 3 0.00096403 0.00000122 0.00000000 0.00000137 0.00000053 0.00000053 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 2.45895 2.56593 2.82618 2.05170 2.73818 2.48554 2.71369 2.73627 2.53795 2.64500 2.05688 2.55624 2.05299 2.47375 2.77716 2.05297 2.64713 2.65015 2.05140 2.70765 2.64027 2.05667 2.05166 2.57690 1.83274 2.32612 2.12128 2.07312 2.02827 2.18053 2.10813 2.05140 2.12355 2.13320 2.08615 2.06063 1.82412 2.18565 2.26564 2.59148 1.82533 2.27627 2.17913 2.07953 2.08420 2.11792 2.07034 2.10839 2.10445 2.04057 2.10155 2.14090 2.14522 2.10387 2.03088 1.83419 2.25720 2.18460 2.06658 -0.09068 2.96517 0.06048 3.07668 0.06577 -3.12717 -3.00260 0.08764 3.11278 -0.04793 0.02739 -3.13332 -3.10079 -0.01410 0.00468 -3.04933 3.13075 0.07674 -0.04108 -3.12397 3.11668 0.03379 3.14046 -0.01680 -0.01074 -3.02958 3.04449 0.02565 0.10019 3.11121 -0.13247 2.93520 0.07411 -3.12736 -2.99891 0.08281 -0.01910 3.12312 -3.10066 0.04155 -0.00881 -3.13082 3.13216 0.01015 0.01445 -3.03787 3.13580 0.08347 -0.00623 -3.02920 3.04957 0.02660 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00006 -0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00005 0.00002 -0.00000 0.00001 0.00007 -0.00002 0.00003 -0.00004 -0.00002 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -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 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 -0.00029 0.00002 0.00009 -0.00002 0.00010 -0.00016 0.00016 -0.00026 -0.00008 0.00006 0.00002 -0.00027 0.00034 -0.00005 0.00009 0.00012 -0.00007 0.00015 0.00001 -0.00003 0.00000 -0.00037 0.00057 -0.00070 -0.00002 -0.00046 0.00031 0.00008 0.00011 -0.00001 -0.00010 -0.00034 0.00009 0.00042 0.00018 0.00036 -0.00017 0.00055 -0.00052 0.00095 -0.00031 0.00029 0.00026 -0.00048 -0.00020 0.00004 0.00015 -0.00000 0.00010 -0.00010 0.00012 -0.00032 0.00004 -0.00009 0.00001 -0.00028 -0.00004 -0.00210 -0.00410 0.00155 -0.00162 0.00136 0.00011 0.00312 0.00187 -0.00082 -0.00094 0.00054 0.00042 0.00076 -0.00059 0.00002 -0.00225 0.00012 -0.00214 0.00114 -0.00018 0.00103 -0.00029 0.00034 0.00045 0.00018 -0.00271 0.00240 -0.00049 -0.00277 0.00035 0.00383 0.00558 -0.00220 -0.00083 -0.00390 -0.00253 0.00024 0.00004 -0.00114 -0.00134 -0.00034 -0.00022 -0.00014 -0.00002 0.00037 0.00252 0.00025 0.00240 -0.00031 0.00266 -0.00240 0.00058 0.00007 -0.00009 -0.00029 0.00002 0.00009 -0.00002 0.00010 -0.00016 0.00016 -0.00026 -0.00008 0.00006 0.00002 -0.00027 0.00034 -0.00005 0.00009 0.00012 -0.00007 0.00015 0.00001 -0.00003 0.00000 -0.00037 0.00057 -0.00070 -0.00002 -0.00046 0.00031 0.00008 0.00011 -0.00001 -0.00010 -0.00034 0.00008 0.00042 0.00018 0.00035 -0.00017 0.00055 -0.00052 0.00095 -0.00031 0.00029 0.00026 -0.00048 -0.00020 0.00004 0.00015 -0.00000 0.00010 -0.00010 0.00012 -0.00032 0.00004 -0.00009 0.00000 -0.00028 -0.00004 -0.00210 -0.00410 0.00155 -0.00162 0.00136 0.00011 0.00312 0.00187 -0.00082 -0.00094 0.00054 0.00042 0.00076 -0.00059 0.00002 -0.00225 0.00012 -0.00214 0.00114 -0.00018 0.00103 -0.00029 0.00034 0.00045 0.00018 -0.00271 0.00240 -0.00049 -0.00277 0.00035 0.00383 0.00558 -0.00220 -0.00083 -0.00390 -0.00253 0.00024 0.00004 -0.00113 -0.00134 -0.00034 -0.00022 -0.00014 -0.00002 0.00037 0.00252 0.00025 0.00240 -0.00031 0.00266 -0.00240 0.00058 2.45903 2.56584 2.82588 2.05173 2.73827 2.48552 2.71378 2.73611 2.53811 2.64474 2.05681 2.55630 2.05301 2.47348 2.77750 2.05292 2.64722 2.65028 2.05134 2.70780 2.64028 2.05664 2.05166 2.57653 1.83331 2.32543 2.12126 2.07266 2.02858 2.18062 2.10824 2.05139 2.12345 2.13286 2.08624 2.06105 1.82430 2.18600 2.26547 2.59203 1.82481 2.27722 2.17882 2.07982 2.08446 2.11744 2.07014 2.10844 2.10461 2.04057 2.10165 2.14080 2.14534 2.10355 2.03092 1.83410 2.25720 2.18432 2.06654 -0.09278 2.96107 0.06203 3.07506 0.06714 -3.12706 -2.99948 0.08951 3.11196 -0.04887 0.02793 -3.13290 -3.10002 -0.01469 0.00469 -3.05158 3.13087 0.07460 -0.03994 -3.12415 3.11771 0.03350 3.14080 -0.01634 -0.01057 -3.03230 3.04689 0.02515 0.09742 3.11156 -0.12865 2.94078 0.07191 -3.12819 -3.00281 0.08028 -0.01886 3.12315 -3.10180 0.04022 -0.00915 -3.13104 3.13202 0.01013 0.01483 -3.03535 3.13605 0.08587 -0.00654 -3.02654 3.04717 0.02718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.005186 0.000964 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.686045e-07 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 45 45 750.3455028447 21 21 21 1.00e+00 60 F 0.000000 1.301222 0.000000 2.222105 1.495548 0.000000 4.504973 3.633217 2.283509 0.000000 5.782032 4.760369 3.582869 1.436022 0.000000 6.986157 6.056070 4.764120 2.482896 1.399675 0.000000 6.809001 6.088045 4.648548 2.506246 2.176681 1.352703 0.000000 6.188441 5.690853 4.196853 2.515812 2.899693 2.561729 1.309054 0.000000 4.740268 4.225176 2.730087 1.447971 2.507463 2.924123 2.200495 1.469610 0.000000 3.933249 3.797436 2.430235 2.459936 3.776716 4.323854 3.529538 2.502784 1.400803 0.000000 2.531544 2.534342 1.448982 2.784020 4.219939 5.113815 4.601979 3.771927 2.410611 1.402400 0.000000 2.187159 2.895916 2.500868 4.213714 5.648830 6.534621 5.945578 4.989350 3.746612 2.487717 1.432826 0.000000 1.357832 2.553816 2.926483 5.056192 6.447669 7.500824 7.082072 6.239422 4.896228 3.772928 2.486069 1.397171 0.000000 2.192927 1.085715 2.261460 3.997771 4.873231 6.247060 6.503384 6.302297 4.874569 4.681590 3.524270 3.977581 3.532153 0.000000 5.991670 4.829186 3.918273 2.188051 1.088456 2.139476 3.194855 3.986620 3.486274 4.644709 4.843039 6.231660 6.844728 4.699506 0.000000 7.965792 6.970713 5.749702 3.493089 2.212152 1.086394 2.211763 3.509795 4.004790 5.405268 6.181427 7.606558 8.541826 7.056603 2.539602 0.000000 6.740549 6.414289 4.932091 3.527324 3.979207 3.515165 2.176710 1.086385 2.272632 2.836939 4.226134 5.242481 6.584320 7.124433 5.067014 4.359862 0.000000 4.601454 4.693562 3.431133 3.453906 4.669168 4.991943 3.974954 2.740653 2.167498 1.085555 2.166560 2.741438 4.134439 5.645224 5.609537 6.048260 2.639619 0.000000 3.194726 3.982093 3.487853 4.900663 6.325011 7.047887 6.277342 5.170768 4.143206 2.754969 2.195995 1.088341 2.118240 5.064670 7.018539 8.129692 5.200510 2.562567 0.000000 2.211558 3.499868 4.006520 6.128623 7.526305 8.560505 8.091672 7.187385 5.894348 4.690241 3.493138 2.208672 1.085692 4.384339 7.923422 9.607131 7.443911 4.887813 2.507418 0.000000 3.429699 2.388369 1.315292 1.343028 2.376788 3.674045 3.848325 3.757364 2.437698 2.842435 2.452000 3.731545 4.240441 2.658244 2.606066 4.584431 4.689730 3.927984 4.634741 5.319182 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:3.3016,-.797,.0064;2.2942,-1.6199,-.0267;1.0801,-.7478,.0168;-1.2001,-.6252,.0002;-2.4567,-1.3202,-.008;-3.6829,-.6453,-.0061;-3.3485,.6652,.0184;-2.4124,1.5791,-.0276;-1.1536,.8219,.0167;.0879,1.4706,.0029;1.2534,.6907,-.0032;2.5669,1.263,-.0043;3.7314,.491,-.0036;2.2162,-2.6967,-.1422;-2.4696,-2.406,.0668;-4.6573,-1.1164,.0872;-2.485,2.6565,-.1466;.1487,2.5545,-.0024;2.701,2.3399,.0779;4.7399,.8806,.0952;-.0804,-1.3668,.0104; 2.1596740 0.4977223 0.4045663 1 -553.497151026 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=462680059. 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= 5.09D+02 1.33D+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= 7.04D+01 1.44D+00. 63 vectors produced by pass 2 Test12= 1.36D-14 1.52D-09 XBig12= 1.06D+00 2.31D-01. 63 vectors produced by pass 3 Test12= 1.36D-14 1.52D-09 XBig12= 2.33D-03 7.54D-03. 63 vectors produced by pass 4 Test12= 1.36D-14 1.52D-09 XBig12= 4.52D-06 2.62D-04. 60 vectors produced by pass 5 Test12= 1.36D-14 1.52D-09 XBig12= 4.58D-09 8.22D-06. 19 vectors produced by pass 6 Test12= 1.36D-14 1.52D-09 XBig12= 4.76D-12 3.48D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.52D-09 XBig12= 5.46D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 397 with 66 vectors. Isotropic polarizability for W= 0.000000 137.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2238.100S 2020-01-30T15:54:12.000 -14.65643 -10.63583 -10.62789 -10.58363 -10.56653 -10.56233 -10.56115 -10.55719 -10.55259 -10.55204 -10.54894 -10.54592 -10.54197 -10.53915 -1.28550 -1.22759 -1.20800 -1.14720 -1.11526 -1.09674 -1.07477 -1.00347 -0.95248 -0.94065 -0.93792 -0.88309 -0.84948 -0.84430 -0.81892 -0.80870 -0.79120 -0.78624 -0.75900 -0.75323 -0.74554 -0.72403 -0.72136 -0.71914 -0.70342 -0.67606 -0.64349 -0.59822 -0.58788 -0.58330 -0.54719 -0.45747 -0.45248 -0.40448 -0.34652 -0.33857 -0.30321 -0.26655 -0.19034 -0.17737 -0.17557 -0.16669 -0.14577 -0.13517 -0.12769 -0.12114 -0.10343 -0.10014 -0.08645 -0.07422 -0.04996 -0.02864 -0.01403 -0.01238 0.01230 0.03025 0.07182 0.09498 0.10062 0.11699 0.15530 0.16116 0.17765 0.18389 0.19017 0.19627 0.20190 0.22596 0.23220 0.24901 0.25316 0.25735 0.26541 0.27667 0.28049 0.29634 0.30216 0.30546 0.31280 0.32273 0.33187 0.33430 0.35627 0.36021 0.36982 0.38618 0.41891 0.45517 0.46820 0.47550 0.49074 0.49696 0.50343 0.50767 0.51483 0.52480 0.53496 0.54138 0.55808 0.57404 0.59368 0.59996 0.60391 0.62363 0.64443 0.67540 0.70440 0.72368 0.74718 0.77001 0.78683 0.80460 0.83933 0.87407 0.88124 0.90049 0.90848 0.92995 0.93488 0.97022 0.98543 0.99825 1.01046 1.01783 1.02558 1.02911 1.05519 1.09168 1.09903 1.10907 1.14597 1.18420 1.25028 1.25242 1.28547 1.30577 1.34611 1.35937 1.40465 1.41558 1.43616 1.44573 1.46246 1.47392 1.47808 1.48977 1.49498 1.51246 1.53071 1.56602 1.59200 1.61388 1.61949 1.64169 1.65597 1.69188 1.71480 1.73945 1.76635 1.77453 1.78754 1.81837 1.85589 1.86988 1.87334 1.90712 1.91523 1.92510 1.93399 1.94769 1.96528 1.98019 2.00194 2.02238 2.05013 2.09945 2.11371 2.11602 2.14445 2.15648 2.16245 2.18042 2.18885 2.20904 2.23738 2.25874 2.26857 2.29134 2.30782 2.33099 2.34387 2.34863 2.38677 2.39413 2.39982 2.42633 2.44178 2.46004 2.50959 2.51820 2.54633 2.59715 2.61972 2.67272 2.71138 2.75756 2.87957 2.88533 2.91184 2.96355 3.01194 3.03282 3.19046 3.22624 3.28117 3.32056 3.33143 3.73761 3.75461 3.80827 3.83939 3.85114 3.86262 3.93624 4.07446 4.10310 4.11436 4.18887 4.21281 4.37067 4.52823 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 0.247718 -0.025107 0.226531 0.324232 -0.095098 -0.036042 0.248829 -0.040227 0.023813 -0.055959 0.154955 -0.137569 -0.038508 0.276022 0.242654 0.272097 0.266393 0.196308 0.229641 0.267605 -0.548289 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 0.247718 0.250916 0.226531 0.324232 0.147556 0.236054 0.248829 0.226167 0.023813 0.140350 0.154955 0.092073 0.229097 -0.548289 2.00000 234.355 2.411 136.532 -0.062 -0.025 42.797 437.314 3.622 301.301 -0.170 -0.089 68.479 -1.0241 -0.0010 -0.0008 -0.0003 1.5826 2.2272 97.7882 117.2919 118.6881 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:1.3517,1.6341,-.0006;.9613,.3932,-.031;-.5324,.456,.0078;-2.5057,-.693,-.0111;-3.1746,-1.9637,-.0174;-4.5701,-2.0725,-.0194;-5.0099,-.7934,-.0001;-4.7288,.4841,-.0492;-3.2611,.5422,-.0006;-2.5794,1.7658,-.0162;-1.177,1.7535,-.0181;-.3931,2.9529,-.0205;1.004,2.9466,-.0156;1.4874,-.55,-.142;-2.5898,-2.8782,.062;-5.1264,-3.0008,.0752;-5.3805,1.3445,-.1728;-3.1233,2.7052,-.026;-.8723,3.9269,.0572;1.633,3.8261,.0823;-1.1628,-.6984,.0032; 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:1.3517,1.6341,-.0006;.9613,.3932,-.031;-.5324,.456,.0078;-2.5057,-.693,-.0111;-3.1746,-1.9637,-.0174;-4.5701,-2.0725,-.0194;-5.0099,-.7934,-.0001;-4.7288,.4841,-.0492;-3.2611,.5422,-.0006;-2.5794,1.7658,-.0162;-1.177,1.7535,-.0181;-.3931,2.9529,-.0205;1.004,2.9466,-.0156;1.4874,-.55,-.142;-2.5898,-2.8782,.062;-5.1264,-3.0008,.0752;-5.3805,1.3445,-.1728;-3.1233,2.7052,-.026;-.8723,3.9269,.0572;1.633,3.8261,.0823;-1.1628,-.6984,.0032; chk=acridine-H2.c5.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.c5.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.c5.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 45 45 750.3455028447 21 21 21 1.00e+00 60 F 0.000000 1.301222 0.000000 2.222105 1.495548 0.000000 4.504973 3.633217 2.283509 0.000000 5.782032 4.760369 3.582869 1.436022 0.000000 6.986157 6.056070 4.764120 2.482896 1.399675 0.000000 6.809001 6.088045 4.648548 2.506246 2.176681 1.352703 0.000000 6.188441 5.690853 4.196853 2.515812 2.899693 2.561729 1.309054 0.000000 4.740268 4.225176 2.730087 1.447971 2.507463 2.924123 2.200495 1.469610 0.000000 3.933249 3.797436 2.430235 2.459936 3.776716 4.323854 3.529538 2.502784 1.400803 0.000000 2.531544 2.534342 1.448982 2.784020 4.219939 5.113815 4.601979 3.771927 2.410611 1.402400 0.000000 2.187159 2.895916 2.500868 4.213714 5.648830 6.534621 5.945578 4.989350 3.746612 2.487717 1.432826 0.000000 1.357832 2.553816 2.926483 5.056192 6.447669 7.500824 7.082072 6.239422 4.896228 3.772928 2.486069 1.397171 0.000000 2.192927 1.085715 2.261460 3.997771 4.873231 6.247060 6.503384 6.302297 4.874569 4.681590 3.524270 3.977581 3.532153 0.000000 5.991670 4.829186 3.918273 2.188051 1.088456 2.139476 3.194855 3.986620 3.486274 4.644709 4.843039 6.231660 6.844728 4.699506 0.000000 7.965792 6.970713 5.749702 3.493089 2.212152 1.086394 2.211763 3.509795 4.004790 5.405268 6.181427 7.606558 8.541826 7.056603 2.539602 0.000000 6.740549 6.414289 4.932091 3.527324 3.979207 3.515165 2.176710 1.086385 2.272632 2.836939 4.226134 5.242481 6.584320 7.124433 5.067014 4.359862 0.000000 4.601454 4.693562 3.431133 3.453906 4.669168 4.991943 3.974954 2.740653 2.167498 1.085555 2.166560 2.741438 4.134439 5.645224 5.609537 6.048260 2.639619 0.000000 3.194726 3.982093 3.487853 4.900663 6.325011 7.047887 6.277342 5.170768 4.143206 2.754969 2.195995 1.088341 2.118240 5.064670 7.018539 8.129692 5.200510 2.562567 0.000000 2.211558 3.499868 4.006520 6.128623 7.526305 8.560505 8.091672 7.187385 5.894348 4.690241 3.493138 2.208672 1.085692 4.384339 7.923422 9.607131 7.443911 4.887813 2.507418 0.000000 3.429699 2.388369 1.315292 1.343028 2.376788 3.674045 3.848325 3.757364 2.437698 2.842435 2.452000 3.731545 4.240441 2.658244 2.606066 4.584431 4.689730 3.927984 4.634741 5.319182 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:3.3016,-.797,.0064;2.2942,-1.6199,-.0267;1.0801,-.7478,.0168;-1.2001,-.6252,.0002;-2.4567,-1.3202,-.008;-3.6829,-.6453,-.0061;-3.3485,.6652,.0184;-2.4124,1.5791,-.0276;-1.1536,.8219,.0167;.0879,1.4706,.0029;1.2534,.6907,-.0032;2.5669,1.263,-.0043;3.7314,.491,-.0036;2.2162,-2.6967,-.1422;-2.4696,-2.406,.0668;-4.6573,-1.1164,.0872;-2.485,2.6565,-.1466;.1487,2.5545,-.0024;2.701,2.3399,.0779;4.7399,.8806,.0952;-.0804,-1.3668,.0104; 2.1596740 0.4977223 0.4045663 14 -553.647650777 PT6692.600S 2020-01-30T16:08:09.000 -14.63460 -10.61838 -10.61096 -10.56796 -10.55070 -10.54555 -10.54502 -10.54036 -10.53576 -10.53513 -10.53287 -10.52975 -10.52639 -10.52282 -1.28566 -1.22760 -1.20821 -1.14787 -1.11578 -1.09727 -1.07520 -1.00455 -0.95389 -0.94220 -0.93924 -0.88490 -0.85181 -0.84655 -0.82104 -0.81078 -0.79300 -0.78797 -0.76156 -0.75639 -0.74796 -0.72640 -0.72467 -0.72139 -0.70577 -0.67996 -0.64704 -0.60171 -0.59082 -0.58786 -0.55110 -0.45995 -0.45545 -0.41005 -0.35240 -0.34479 -0.31521 -0.27398 -0.24051 -0.22522 -0.22174 -0.21177 -0.20369 -0.19623 -0.19053 -0.18890 -0.18655 -0.17729 -0.17311 -0.17227 -0.16491 -0.16090 -0.15578 -0.13949 -0.13400 -0.13323 -0.12715 -0.11827 -0.11804 -0.11336 -0.10782 -0.10389 -0.10128 -0.09657 -0.09494 -0.09125 -0.08769 -0.08703 -0.08265 -0.08129 -0.07486 -0.07341 -0.06837 -0.06556 -0.06058 -0.06010 -0.04611 -0.04541 -0.04160 -0.03964 -0.03846 -0.03487 -0.03200 -0.03084 -0.02671 -0.01616 -0.01335 -0.01237 -0.00796 -0.00472 -0.00065 0.01067 0.01796 0.01883 0.01993 0.02057 0.02666 0.02928 0.03708 0.03996 0.04391 0.04911 0.05599 0.06385 0.06799 0.06875 0.07589 0.08007 0.08394 0.08720 0.09333 0.09657 0.10156 0.10287 0.11022 0.11582 0.11886 0.12445 0.13118 0.13786 0.14200 0.14413 0.15033 0.15941 0.16263 0.16390 0.17285 0.17631 0.18016 0.18495 0.18661 0.19561 0.19697 0.20034 0.21490 0.21938 0.22510 0.23421 0.23916 0.24082 0.24362 0.24864 0.25811 0.26539 0.26850 0.27338 0.27529 0.27918 0.28198 0.29265 0.29428 0.30225 0.31190 0.31825 0.32012 0.32562 0.32851 0.33765 0.34299 0.34982 0.35330 0.35847 0.36518 0.37061 0.37114 0.37644 0.38000 0.38709 0.39000 0.39510 0.39932 0.40508 0.41149 0.41335 0.41949 0.42669 0.43172 0.43615 0.43866 0.44740 0.45557 0.46134 0.46438 0.46992 0.47978 0.48282 0.48750 0.49244 0.50220 0.50773 0.51672 0.52339 0.53067 0.54062 0.54219 0.55063 0.55452 0.56245 0.57071 0.57554 0.58412 0.59006 0.60144 0.60716 0.61785 0.62340 0.63034 0.63823 0.64397 0.65067 0.66048 0.67519 0.68762 0.69082 0.70009 0.70318 0.70885 0.71567 0.73169 0.74130 0.75024 0.75232 0.78410 0.78884 0.79454 0.80532 0.81294 0.82177 0.82525 0.83949 0.85111 0.85529 0.87721 0.88165 0.88570 0.89863 0.90305 0.90792 0.91356 0.92436 0.93764 0.94075 0.94613 0.95890 0.97329 0.99283 0.99411 1.01214 1.02379 1.03667 1.04284 1.04555 1.05919 1.07019 1.07362 1.08254 1.09676 1.10304 1.11189 1.11447 1.12627 1.13065 1.14178 1.14551 1.15203 1.15357 1.16016 1.17037 1.17665 1.18509 1.19511 1.20034 1.21046 1.22037 1.23373 1.24140 1.24710 1.25887 1.27973 1.28142 1.28810 1.29621 1.30657 1.33099 1.35316 1.36307 1.36904 1.37506 1.38710 1.39418 1.41331 1.41828 1.42817 1.43827 1.45289 1.46748 1.48047 1.50247 1.52176 1.53620 1.54410 1.56995 1.57395 1.59870 1.60831 1.61671 1.62094 1.64542 1.65058 1.66419 1.67434 1.68113 1.69516 1.70115 1.71182 1.72490 1.73666 1.75035 1.76424 1.76879 1.77943 1.78215 1.79997 1.81518 1.81937 1.84622 1.85058 1.89158 1.89310 1.91567 1.95845 1.96392 1.97360 1.98574 1.99472 2.01456 2.02088 2.03978 2.04617 2.06428 2.07276 2.11923 2.13214 2.16614 2.17887 2.19549 2.20393 2.21806 2.22734 2.24666 2.26317 2.29584 2.30214 2.30572 2.32594 2.33003 2.35037 2.35307 2.36497 2.37320 2.37837 2.39140 2.39969 2.41370 2.42231 2.43159 2.43948 2.45415 2.45699 2.45932 2.48688 2.49438 2.49828 2.50330 2.51978 2.52685 2.53966 2.54658 2.55324 2.56907 2.58242 2.58339 2.61182 2.61263 2.61999 2.62589 2.63462 2.64792 2.65517 2.67006 2.68215 2.69306 2.70259 2.71987 2.72082 2.73321 2.73654 2.74990 2.76043 2.77242 2.80045 2.80460 2.81434 2.82621 2.82820 2.84598 2.86121 2.86746 2.88877 2.89257 2.90994 2.91406 2.92050 2.92811 2.93426 2.95206 2.96688 2.97957 2.98191 2.99570 3.00744 3.01685 3.02454 3.03498 3.05345 3.06142 3.06648 3.07706 3.08451 3.09304 3.09878 3.12367 3.13516 3.15799 3.15898 3.16607 3.17651 3.21372 3.22342 3.23867 3.25685 3.26647 3.28535 3.31289 3.31488 3.32294 3.32448 3.34146 3.35824 3.39174 3.39875 3.41279 3.42343 3.43894 3.44803 3.46872 3.49337 3.49417 3.51681 3.54070 3.54961 3.56122 3.56840 3.58732 3.62719 3.67006 3.67770 3.68434 3.70586 3.73064 3.73560 3.76320 3.77661 3.79028 3.80183 3.81260 3.82809 3.85029 3.87764 3.88457 3.91470 3.93181 3.96658 3.98124 3.98863 3.99948 4.03030 4.03917 4.04288 4.05544 4.09081 4.10535 4.11873 4.12975 4.13841 4.14730 4.16725 4.17452 4.19888 4.20609 4.21639 4.24725 4.26722 4.27230 4.28476 4.30956 4.31534 4.34605 4.39920 4.41216 4.46591 4.51054 4.53115 4.53735 4.55278 4.57354 4.57392 4.60737 4.61010 4.64594 4.69027 4.71424 4.72321 4.76866 4.78298 4.81677 4.84547 4.89683 4.89747 4.99133 5.02678 5.27115 5.30319 5.37803 5.42253 5.46322 5.49358 5.52569 5.56943 5.58338 5.63037 5.67933 5.73520 5.84342 6.13736 6.21482 6.23166 6.47609 6.67980 6.68294 6.77270 6.78756 6.79230 6.81675 6.83923 6.86088 6.87247 6.88621 6.89808 6.91286 6.92210 6.93228 6.97186 6.99917 7.01320 7.04399 7.06159 7.06713 7.10457 7.10983 7.11617 7.13917 7.19265 7.20287 7.23934 7.25188 7.26708 7.27769 7.28477 7.29948 7.30209 7.31544 7.31892 7.33095 7.36652 7.38466 7.42245 7.43952 7.44771 7.48155 7.49540 7.50589 7.51904 7.66662 7.66974 7.67322 7.74374 7.75332 7.81115 7.86193 7.88928 7.89961 7.94170 8.02150 8.05451 8.08249 8.08761 8.08993 8.09511 8.09970 8.11715 8.12752 8.13477 8.13606 8.14270 8.16812 8.21941 8.22198 8.24215 8.29503 8.30882 8.42435 8.43227 8.50557 8.65469 8.79907 8.83181 9.19246 9.21643 9.28610 9.32124 9.35099 9.41654 9.42236 10.08914 10.22769 10.42092 10.93469 11.18831 24.40970 24.59247 24.70629 24.80473 24.89027 24.92372 25.33741 25.38214 25.52593 25.60037 25.60579 25.87698 25.93594 36.06797 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 1.014171 0.219297 -0.362867 -0.432753 0.472761 -0.278919 1.035928 -0.218343 0.445051 0.361936 0.488095 0.148859 -0.439450 0.116405 0.092228 0.100097 0.087998 0.027158 0.078777 0.102876 -1.059305 2.00000 -0.2862 1.8980 -0.0502 1.9201 30.9625 -42.1980 -77.9908 -1.8569 0.1289 0.0262 60.7046 -12.4559 -48.2487 -1.8569 0.1289 0.0262 -5.1499 13.2133 -0.0671 -1.3018 -5.5445 2.8377 -0.2468 -1.1270 -1.9264 4.6741 -933.3215 -469.8777 -81.4360 99.6621 3.1189 -35.3221 0.1902 0.1813 -0.0464 -314.0162 -481.2191 -133.9813 -0.5339 0.3430 0.3652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES26 ZGHIDA 2020-01-30T00:00:00.000 0 acridine-H2.c5.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-553.6476508 RMSD=6.982e-09 Dipole=-0.5039035,0.5623584,-0.0229973 Quadrupole=30.0139439,5.8572734,-35.8712173,24.4064106,0.1910964,0.013192 PG=C01 [X(C13H7N1)] 0 1.3516618909 1.6341155077 -0.0005770091 0 0.9612988517 0.3931989502 -0.0309514924 0 -0.5324265443 0.4560275032 0.0078025574 0 -2.5056936832 -0.6930032017 -0.0111306093 0 -3.1746474038 -1.963679846 -0.0174270907 0 -4.5700850153 -2.0724934645 -0.0193544615 0 -5.0099023596 -0.7934326466 -0.0001037334 0 -4.7287984715 0.4841403313 -0.0491891649 0 -3.2611392807 0.5422349088 -0.0006490539 0 -2.5793506353 1.7658242417 -0.0162033163 0 -1.1770057515 1.753484993 -0.0180928702 0 -0.393102143 2.9528510525 -0.0205142876 0 1.0040458219 2.94661082 -0.0156065758 0 1.4873752643 -0.5500326641 -0.1420180769 0 -2.5897933783 -2.8782147425 0.0619922206 0 -5.1263990837 -3.0008427138 0.0751686148 0 -5.3804621565 1.3445422254 -0.1727796514 0 -3.1233257033 2.7051984346 -0.0260149027 0 -0.8722830815 3.9269322487 0.0571843989 0 1.6329817803 3.8261396367 0.0823492949 0 -1.1627525677 -0.6983820046 0.0031502097