Gaussian 16 GINC-ALGODOR ZGHIDA acridine-H2.b3.q3.m4 EM64L-G16RevB.01 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 43 46 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 170.14579999999998 3 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.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.b3.q3.m4.gjf-177059/Gau-13090.inp" -scrdir="/temporal/zghida/acridine-H2.b3.q3.m4.gjf-177059/" chk=acridine-H2.b3.q3.m4.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.b3.q3.m4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 18 10 11 12 13 19 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 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 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 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 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 19 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 6 6 7 7 7 7 8 8 8 8 9 9 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 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 20 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 179.9717 0.0013 179.9091 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 0.0089 -179.9202 -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 441 245 737.6218802592 21 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01683 0.01685 0.01696 0.01716 0.01737 0.01757 0.01957 0.01985 0.01992 0.02010 0.02016 0.02108 0.02141 0.02144 0.02223 0.02236 0.02345 0.02380 0.10796 0.14958 0.15864 0.16000 0.16003 0.16009 0.16037 0.17570 0.20690 0.21648 0.22547 0.22750 0.23090 0.24514 0.24743 0.25019 0.27232 0.31269 0.33604 0.33630 0.33631 0.33657 0.33682 0.33707 0.33782 0.35957 0.38807 0.38928 0.40161 0.40945 0.41565 0.43553 0.44201 0.45634 0.45893 0.47931 0.50004 0.51398 0.56895 -1.30214530e-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 2.65733 2.67765 2.05945 2.72289 2.06088 2.81788 2.52920 2.72836 2.83153 2.53546 2.61106 2.06492 2.63874 2.75587 2.06689 2.63632 2.06104 2.64121 2.63623 2.63535 2.74120 2.06000 2.06178 2.09797 2.09617 2.08904 2.09429 2.12283 2.06607 2.08466 2.05720 2.14133 2.08235 2.06160 2.13924 2.02857 2.09672 2.15790 2.21660 2.05627 2.12662 2.10030 2.07894 2.08569 2.11855 2.10364 1.99438 2.18517 2.18633 2.00054 2.08296 2.19969 2.08534 2.11273 2.08512 2.12115 2.09081 2.07123 2.10457 -0.00004 3.14149 3.14156 -0.00009 0.00004 -3.14157 -3.14156 0.00002 0.00008 -3.14152 -3.14146 0.00013 3.14158 -0.00012 -0.00001 3.14148 -3.14153 0.00006 -0.00075 3.14079 3.14108 -0.00057 0.00036 -3.14114 -3.14148 0.00020 3.14118 -0.00016 0.00068 -3.14086 -0.00015 -3.14150 -0.00029 -3.14155 3.14106 -0.00021 0.00017 -3.14152 3.14143 -0.00027 -0.00015 3.14154 0.00006 -3.14142 0.00011 -3.14141 3.14159 0.00006 -0.00008 3.14153 3.14145 -0.00013 0.00007 -0.00005 0.00000 -0.00002 0.00000 -0.00000 0.00004 0.00001 -0.00003 0.00008 -0.00002 -0.00000 -0.00002 0.00006 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00003 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00018 -0.00004 -0.00001 0.00004 -0.00002 -0.00007 0.00005 0.00010 -0.00010 0.00007 0.00007 -0.00004 -0.00006 0.00011 -0.00001 -0.00005 -0.00001 0.00007 0.00002 -0.00004 0.00011 -0.00001 -0.00001 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00006 0.00005 -0.00009 0.00004 0.00006 -0.00012 0.00005 -0.00014 0.00008 0.00006 0.00010 -0.00003 -0.00001 0.00005 -0.00004 0.00005 -0.00002 0.00005 -0.00006 0.00002 0.00007 -0.00005 0.00002 0.00003 -0.00003 -0.00000 0.00003 0.00004 -0.00004 -0.00000 -0.00005 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00004 -0.00007 0.00001 -0.00001 0.00007 0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00004 0.00005 -0.00003 -0.00001 -0.00003 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00011 0.00002 -0.00004 0.00003 -0.00001 0.00004 0.00001 -0.00007 0.00010 -0.00011 0.00002 -0.00005 0.00011 0.00003 -0.00007 0.00002 -0.00003 -0.00007 -0.00008 0.00007 0.00003 0.00003 0.00002 -0.00011 0.00010 -0.00003 -0.00009 0.00012 0.00003 -0.00002 -0.00001 0.00006 -0.00003 -0.00003 -0.00005 0.00010 -0.00005 0.00002 0.00004 -0.00004 -0.00000 -0.00009 0.00003 0.00007 0.00003 0.00000 -0.00003 0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00009 -0.00006 0.00002 0.00004 -0.00007 -0.00001 -0.00000 -0.00002 0.00004 0.00003 0.00003 0.00007 -0.00002 0.00002 -0.00005 0.00009 -0.00004 0.00010 0.00006 0.00009 -0.00008 -0.00006 0.00004 0.00018 0.00003 0.00001 -0.00011 -0.00013 -0.00008 -0.00005 0.00007 0.00010 -0.00005 -0.00019 0.00003 0.00005 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00007 0.00004 0.00005 0.00002 -0.00000 0.00003 -0.00000 -0.00003 -0.00006 -0.00007 -0.00004 -0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00016 -0.00015 0.00000 0.00000 0.00000 -0.00007 0.00009 0.00011 -0.00016 0.00017 -0.00004 -0.00002 -0.00011 0.00022 0.00002 -0.00013 0.00001 0.00004 -0.00005 -0.00012 0.00018 0.00001 0.00002 -0.00002 -0.00014 0.00016 -0.00008 -0.00010 0.00018 0.00008 -0.00011 0.00003 0.00012 -0.00015 0.00003 -0.00020 0.00018 0.00002 0.00012 0.00001 -0.00006 0.00005 -0.00013 0.00008 0.00005 0.00007 -0.00006 -0.00001 0.00012 -0.00007 0.00003 0.00004 -0.00006 0.00009 -0.00002 0.00006 0.00001 -0.00007 -0.00006 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00005 -0.00001 0.00002 -0.00003 0.00007 -0.00002 0.00008 0.00005 0.00006 -0.00006 -0.00005 0.00003 0.00014 -0.00004 0.00002 -0.00013 -0.00007 -0.00003 -0.00001 0.00006 0.00008 -0.00006 -0.00015 0.00008 0.00002 -0.00004 -0.00007 -0.00004 0.00000 -0.00001 0.00003 0.00008 0.00005 0.00003 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 -0.00002 -0.00000 -0.00002 2.65749 2.67750 2.05945 2.72290 2.06088 2.81780 2.52929 2.72847 2.83137 2.53563 2.61102 2.06490 2.63864 2.75610 2.06691 2.63619 2.06105 2.64125 2.63618 2.63523 2.74138 2.06002 2.06180 2.09795 2.09603 2.08920 2.09421 2.12273 2.06625 2.08473 2.05709 2.14136 2.08247 2.06145 2.13927 2.02837 2.09690 2.15791 2.21673 2.05628 2.12656 2.10035 2.07881 2.08577 2.11860 2.10371 1.99432 2.18516 2.18645 2.00047 2.08299 2.19973 2.08528 2.11281 2.08509 2.12121 2.09082 2.07116 2.10451 -0.00005 3.14147 3.14158 -0.00007 0.00007 -3.14152 -3.14157 0.00003 0.00005 -3.14145 -3.14148 0.00020 -3.14156 -0.00006 -0.00007 3.14144 -3.14149 0.00020 -0.00079 3.14081 3.14095 -0.00063 0.00033 -3.14115 -3.14142 0.00028 3.14112 -0.00032 0.00076 -3.14084 -0.00020 -3.14157 -0.00033 -3.14155 3.14105 -0.00018 0.00024 -3.14148 3.14146 -0.00026 -0.00015 3.14156 0.00005 -3.14144 0.00007 -3.14145 3.14156 0.00004 -0.00008 3.14151 3.14145 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000019 0.000302 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.434360e-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 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 18 10 11 12 13 19 20 1.4062 1.417 1.0898 1.4409 1.0906 1.4912 1.3384 1.4438 1.4984 1.3417 1.3817 1.0927 1.3964 1.4583 1.0938 1.3951 1.0907 1.3977 1.395 1.3946 1.4506 1.0901 1.091 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 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 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.2049 120.1017 119.6934 119.9939 121.629 118.3771 119.442 117.869 122.689 119.3099 118.1208 122.5693 116.2286 120.1331 123.6384 127.002 117.8155 121.8464 120.3382 119.1146 119.5014 121.384 120.5296 114.2694 125.2011 125.2673 114.6222 119.3449 126.0329 119.4815 121.0502 119.4683 121.5328 119.7946 118.6726 120.5829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 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 6 6 7 7 7 7 8 8 8 8 9 9 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 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 -0.0024 179.9944 179.9981 -0.0051 0.0023 -179.9986 -179.9982 0.0009 0.0045 -179.9958 -179.9924 0.0073 -180.0007 -0.0067 -0.0004 179.9936 -179.9961 0.0036 -0.043 179.9539 179.9708 -0.0324 0.0209 -179.974 -179.9935 0.0116 179.9763 -0.0094 0.0387 -179.958 -0.0088 -179.9946 -0.0165 -179.9977 179.9695 -0.0117 0.0096 -179.9961 179.9905 -0.0152 -0.0086 179.9968 0.0035 -179.9901 0.0065 -179.9896 179.9998 0.0037 -0.0045 179.9964 179.9917 -DE/DX = 0.0|-DE/DX = 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3.17705 3.29050 3.53832 3.56502 3.59745 3.61771 3.63533 3.63888 3.68979 3.84418 3.87464 3.88782 3.95612 3.97999 4.20327 4.33487 4-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8653 0.5012 -9.0E-4 -0.5012 0.8653 -8.0E-4 4.0E-4 0.0011 1.0 -0.014 -0.0021 0.0161 -1.878 -0.282 2.16 -0.67 -0.101 0.771 -0.626 -0.094 0.72 1 C 13 -3.0E-4 3.0E-4 1.0 0.6579 0.7531 0.0 0.7531 -0.6579 4.0E-4 -0.1316 0.0466 0.085 -17.653 6.249 11.404 -6.299 2.23 4.069 -5.888 2.084 3.804 2 C 13 0.9999 0.0143 1.0E-4 -0.0143 0.9999 1.0E-4 -1.0E-4 -1.0E-4 1.0 -0.1965 -0.0803 0.2769 -26.37 -10.782 37.151 -9.409 -3.847 13.257 -8.796 -3.596 12.392 3 C 13 0.9273 -0.3742 -1.0E-4 0.3742 0.9273 1.0E-4 1.0E-4 -1.0E-4 1.0 -0.1841 -0.0665 0.2506 -24.702 -8.927 33.63 -8.814 -3.185 12.0 -8.24 -2.978 11.218 4 C 13 0.0018 0.0016 1.0 0.1357 0.9907 -0.0018 0.9907 -0.1357 -0.0015 -0.132 0.0244 0.1076 -17.72 3.28 14.44 -6.323 1.17 5.152 -5.911 1.094 4.817 5 C 13 -0.5456 0.8381 -6.0E-4 -7.0E-4 2.0E-4 1.0 0.8381 0.5456 5.0E-4 -0.5775 -0.3954 0.9729 -77.492 -53.058 130.55 -27.651 -18.933 46.584 -25.849 -17.698 43.547 6 C 13 0.9919 -0.1266 2.0E-4 0.1266 0.9919 -7.0E-4 -1.0E-4 7.0E-4 1.0 -0.1799 -0.0884 0.2683 -24.144 -11.856 36.001 -8.615 -4.231 12.846 -8.054 -3.955 12.008 7 C 13 -0.5098 0.8603 0.0013 0.0045 0.0011 1.0 0.8603 0.5098 -0.0044 -0.069 0.0179 0.0511 -9.261 2.399 6.862 -3.305 0.856 2.449 -3.089 0.8 2.289 8 C 13 -0.6532 0.7571 0.0119 0.0082 -0.0087 0.9999 0.7572 0.6532 -5.0E-4 -0.0449 -0.0391 0.084 -6.021 -5.246 11.267 -2.149 -1.872 4.021 -2.008 -1.75 3.758 9 C 13 0.9998 0.0199 -5.0E-4 5.0E-4 -4.0E-4 1.0 -0.0199 0.9998 4.0E-4 -0.54 -0.4372 0.9772 -72.466 -58.669 131.135 -25.858 -20.935 46.792 -24.172 -19.57 43.742 10 C 13 0.647 0.7625 -2.0E-4 1.0E-4 1.0E-4 1.0 0.7625 -0.647 -0.0 -0.0573 -0.0036 0.0608 -7.686 -0.478 8.164 -2.743 -0.17 2.913 -2.564 -0.159 2.723 11 C 13 0.001 0.0014 1.0 -0.0675 0.9977 -0.0014 0.9977 0.0675 -0.0011 -0.0444 -0.0034 0.0478 -5.965 -0.453 6.417 -2.128 -0.162 2.29 -1.99 -0.151 2.141 12 C 13 -0.0203 0.9998 1.0E-4 0.9998 0.0203 0.0 -0.0 -1.0E-4 1.0 -0.1639 -0.1532 0.3171 -21.999 -20.555 42.553 -7.85 -7.334 15.184 -7.338 -6.856 14.194 13 C 13 0.852 0.5235 -4.0E-4 3.0E-4 1.0E-4 1.0 -0.5235 0.852 1.0E-4 -0.0069 -0.0039 0.0108 -3.67 -2.085 5.755 -1.31 -0.744 2.054 -1.224 -0.695 1.92 14 H 1 0.5433 0.8395 -0.008 0.0043 0.0068 1.0 0.8396 -0.5433 0.0 -0.0058 -0.0053 0.0111 -3.081 -2.832 5.913 -1.099 -1.011 2.11 -1.028 -0.945 1.972 15 H 1 -3.0E-4 -4.0E-4 1.0 0.8292 0.559 5.0E-4 -0.559 0.8292 1.0E-4 -0.0178 -0.0041 0.0219 -9.501 -2.21 11.711 -3.39 -0.789 4.179 -3.169 -0.737 3.906 16 H 1 0.6342 0.7731 9.0E-4 -6.0E-4 -7.0E-4 1.0 0.7731 -0.6342 0.0 -0.0226 -0.0188 0.0414 -12.055 -10.014 22.069 -4.302 -3.573 7.875 -4.021 -3.34 7.362 17 H 1 -1.0E-4 -2.0E-4 1.0 0.9908 0.1351 1.0E-4 -0.1351 0.9908 2.0E-4 -0.018 0.0038 0.0143 -9.616 2.004 7.612 -3.431 0.715 2.716 -3.208 0.669 2.539 18 H 1 2.0E-4 -3.0E-4 1.0 -0.1619 0.9868 3.0E-4 0.9868 0.1619 -1.0E-4 -0.0116 -0.0022 0.0138 -6.216 -1.164 7.38 -2.218 -0.415 2.633 -2.073 -0.388 2.462 19 H 1 -0.4456 0.8952 1.0E-4 -0.0 -1.0E-4 1.0 0.8952 0.4456 0.0 -0.0203 -0.0051 0.0253 -10.824 -2.7 13.524 -3.862 -0.963 4.826 -3.61 -0.901 4.511 20 H 1 -0.9512 -2.2547 -0.0005 2.4471 69.0799 -34.0752 -71.5523 -3.3993 -0.0007 -0.0043 81.2624 -21.8927 -59.3698 -3.3993 -0.0007 -0.0043 -33.8604 -4.6211 0.0002 -5.1111 -29.6676 0.0129 -0.4134 0.7251 -0.0082 -0.0176 -556.8384 -443.1609 -67.6277 -119.4003 0.0433 -0.4136 -0.0314 -0.0006 -0.0026 -253.2352 -465.9071 -120.1516 -0.0380 -0.0207 -0.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -552.8338521 3.837645 0. 3.752372 9.847E-9 4.145E-5 43.8268336,0.3123011,-44.1391347,31.6776873,0.2316483,-0.0028656 C01 [X(C13H7N1)] -0.1134955 0.9560416 -0.0031892 0.000015516 0.000136711 0.000001421 -0.000067581 -0.000096324 0.000000515 0.000030920 0.000074242 -0.000007608 -0.000138692 0.000057348 -0.000005898 0.000032090 -0.000042241 -0.000004898 0.000002324 0.000040539 0.000003890 0.000006921 -0.000064472 0.000002471 0.000053234 0.000072242 -0.000002811 -0.000035169 -0.000051215 0.000002996 0.000041461 -0.000012694 0.000001130 0.000005098 0.000039730 0.000001721 -0.000071295 -0.000024315 -0.000000626 0.000052195 -0.000074433 0.000001727 0.000002983 -0.000021241 -0.000000314 0.000021939 0.000006301 -0.000000374 -0.000016572 -0.000005847 0.000000367 -0.000006099 -0.000011222 -0.000001289 0.000000758 0.000007818 0.000000107 0.000002056 0.000008086 -0.000000293 0.000001825 0.000008013 -0.000001117 0.000066090 -0.000047025 0.000008882 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:1.6865,1.6568,-.0014;.9518,.4578,-.0008;-.4886,.4956,-.0062;-2.4865,-.6991,-.0102;-3.1399,-1.9865,-.0095;-4.5215,-1.97,-.014;-5.3486,-.845,-.02;-4.7124,.4673,-.0215;-3.3195,.5464,-.0166;-2.5799,1.7323,-.0173;-1.1872,1.813,-.0124;-.4335,2.9863,-.0129;1.0148,2.9044,-.0073;2.776,1.6303,.0027;1.4447,-.515,.0037;-2.5455,-2.9034,-.0055;-6.439,-.9303,-.0232;-5.3322,1.3647,-.026;-.9153,3.9641,-.0172;1.5915,3.8306,-.0078;-1.1451,-.6707,-.0053; Gaussian 16 GINC-ALGODOR ZGHIDA acridine-H2.b3.q3.m4 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6865,1.6568,-.0014;.9518,.4578,-.0008;-.4886,.4956,-.0062;-2.4865,-.6991,-.0102;-3.1399,-1.9865,-.0095;-4.5215,-1.97,-.014;-5.3486,-.845,-.02;-4.7124,.4673,-.0215;-3.3195,.5464,-.0166;-2.5799,1.7323,-.0173;-1.1872,1.813,-.0124;-.4335,2.9863,-.0129;1.0148,2.9044,-.0073;2.776,1.6303,.0027;1.4447,-.515,.0037;-2.5455,-2.9034,-.0055;-6.439,-.9303,-.0232;-5.3322,1.3647,-.026;-.9153,3.9641,-.0172;1.5915,3.8306,-.0078;-1.1451,-.6707,-.0053; acridine-H2.b3.q3.m4 Redundant internal coordinates found in file. (old form). Charge = 3 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 18 10 11 12 13 19 20 1.4062 1.417 1.0898 1.4409 1.0906 1.4912 1.3384 1.4438 1.4984 1.3417 1.3817 1.0927 1.3964 1.4583 1.0938 1.3951 1.0907 1.3977 1.395 1.3946 1.4506 1.0901 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 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 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.2049 120.1017 119.6934 119.9939 121.629 118.3771 119.442 117.869 122.689 119.3099 118.1208 122.5693 116.2286 120.1331 123.6384 127.002 117.8155 121.8464 120.3382 119.1146 119.5014 121.384 120.5296 114.2694 125.2011 125.2673 114.6222 119.3449 126.0329 119.4815 121.0502 119.4683 121.5328 119.7946 118.6726 120.5829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 19 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 6 6 7 7 7 7 8 8 8 8 9 9 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 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 20 -0.0024 179.9944 179.9981 -0.0051 0.0023 -179.9986 -179.9982 0.0009 0.0045 -179.9958 -179.9924 0.0073 179.9993 -0.0067 -0.0004 179.9936 -179.9961 0.0036 -0.043 179.9539 179.9708 -0.0324 0.0209 -179.974 -179.9935 0.0116 179.9763 -0.0094 0.0387 -179.958 -0.0088 -179.9946 -0.0165 -179.9977 179.9695 -0.0117 0.0096 -179.9961 179.9905 -0.0152 -0.0086 179.9968 0.0035 -179.9901 0.0065 -179.9896 179.9998 0.0037 -0.0045 179.9964 179.9917 -0.0074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00128 0.00577 0.00650 0.00923 0.01075 0.01171 0.01409 0.01620 0.02007 0.02304 0.02409 0.02446 0.02526 0.02609 0.02674 0.02927 0.03230 0.03553 0.09857 0.10766 0.11080 0.11493 0.11997 0.12344 0.12613 0.15173 0.15362 0.16895 0.17006 0.17388 0.18278 0.18823 0.19195 0.19709 0.20230 0.22999 0.24517 0.28371 0.28514 0.29617 0.30757 0.34946 0.35047 0.35555 0.35574 0.35656 0.35700 0.35770 0.37139 0.37347 0.39198 0.39980 0.42131 0.43058 0.46026 0.47525 0.52929 Angle between quadratic step and forces= 67.26 degrees. 1 2 0.00025812 0.00000007 0.00000005 0.00000002 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 2.65733 2.67765 2.05945 2.72289 2.06088 2.81788 2.52920 2.72836 2.83153 2.53546 2.61106 2.06492 2.63874 2.75587 2.06689 2.63632 2.06104 2.64121 2.63623 2.63535 2.74120 2.06000 2.06178 2.09797 2.09617 2.08904 2.09429 2.12283 2.06607 2.08466 2.05720 2.14133 2.08235 2.06160 2.13924 2.02857 2.09672 2.15790 2.21660 2.05627 2.12662 2.10030 2.07894 2.08569 2.11855 2.10364 1.99438 2.18517 2.18633 2.00054 2.08296 2.19969 2.08534 2.11273 2.08512 2.12115 2.09081 2.07123 2.10457 -0.00004 3.14149 3.14156 -0.00009 0.00004 -3.14157 -3.14156 0.00002 0.00008 -3.14152 -3.14146 0.00013 3.14158 -0.00012 -0.00001 3.14148 -3.14153 0.00006 -0.00075 3.14079 3.14108 -0.00057 0.00036 -3.14114 -3.14148 0.00020 3.14118 -0.00016 0.00068 -3.14086 -0.00015 -3.14150 -0.00029 -3.14155 3.14106 -0.00021 0.00017 -3.14152 3.14143 -0.00027 -0.00015 3.14154 0.00006 -3.14142 0.00011 -3.14141 3.14159 0.00006 -0.00008 3.14153 3.14145 -0.00013 0.00007 -0.00005 0.00000 -0.00002 0.00000 -0.00000 0.00004 0.00001 -0.00003 0.00008 -0.00002 -0.00000 -0.00002 0.00006 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00003 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00021 0.00001 -0.00003 0.00001 -0.00005 0.00010 0.00006 -0.00022 0.00025 -0.00004 -0.00002 -0.00009 0.00024 0.00002 -0.00011 0.00001 0.00005 -0.00008 -0.00010 0.00019 0.00002 0.00002 -0.00001 -0.00020 0.00021 -0.00008 -0.00017 0.00025 0.00007 -0.00009 0.00002 0.00015 -0.00015 -0.00000 -0.00022 0.00024 -0.00003 0.00013 0.00001 -0.00008 0.00007 -0.00017 0.00009 0.00008 0.00010 -0.00004 -0.00005 0.00015 -0.00008 0.00002 0.00006 -0.00005 0.00011 -0.00005 0.00005 0.00004 -0.00010 -0.00004 -0.00008 -0.00014 -0.00002 -0.00009 0.00011 0.00013 0.00005 0.00007 0.00004 0.00015 0.00010 0.00021 0.00005 -0.00003 -0.00007 -0.00014 0.00009 0.00020 -0.00073 -0.00069 -0.00061 -0.00056 0.00028 0.00039 0.00015 0.00026 -0.00043 -0.00030 0.00074 0.00070 -0.00024 -0.00006 -0.00028 0.00008 -0.00046 -0.00010 0.00024 0.00012 -0.00013 -0.00025 -0.00012 -0.00001 0.00004 0.00012 0.00006 0.00012 -0.00003 0.00004 -0.00010 -0.00012 -0.00016 -0.00018 0.00021 -0.00021 0.00001 -0.00003 0.00001 -0.00005 0.00010 0.00006 -0.00022 0.00025 -0.00004 -0.00002 -0.00009 0.00024 0.00002 -0.00011 0.00001 0.00005 -0.00008 -0.00010 0.00019 0.00002 0.00002 -0.00001 -0.00020 0.00021 -0.00008 -0.00017 0.00025 0.00007 -0.00009 0.00002 0.00015 -0.00015 -0.00000 -0.00022 0.00024 -0.00003 0.00013 0.00001 -0.00008 0.00007 -0.00017 0.00009 0.00008 0.00010 -0.00004 -0.00005 0.00015 -0.00008 0.00002 0.00006 -0.00005 0.00011 -0.00005 0.00005 0.00004 -0.00010 -0.00004 -0.00008 -0.00014 -0.00002 -0.00009 0.00011 0.00013 0.00005 0.00007 0.00004 0.00015 0.00010 0.00021 0.00005 -0.00003 -0.00007 -0.00014 0.00009 0.00020 -0.00073 -0.00069 -0.00061 -0.00056 0.00028 0.00039 0.00015 0.00026 -0.00043 -0.00030 0.00074 0.00070 -0.00024 -0.00006 -0.00028 0.00008 -0.00046 -0.00010 0.00024 0.00012 -0.00013 -0.00025 -0.00012 -0.00001 0.00004 0.00012 0.00006 0.00012 -0.00003 0.00004 -0.00010 -0.00012 -0.00016 -0.00018 2.65754 2.67744 2.05945 2.72287 2.06089 2.81782 2.52931 2.72842 2.83131 2.53571 2.61102 2.06490 2.63865 2.75611 2.06691 2.63621 2.06105 2.64126 2.63614 2.63525 2.74139 2.06002 2.06180 2.09796 2.09597 2.08925 2.09421 2.12265 2.06632 2.08472 2.05711 2.14135 2.08250 2.06145 2.13923 2.02836 2.09696 2.15787 2.21673 2.05628 2.12654 2.10037 2.07877 2.08578 2.11863 2.10373 1.99433 2.18512 2.18648 2.00045 2.08298 2.19975 2.08529 2.11283 2.08506 2.12120 2.09085 2.07113 2.10452 -0.00012 3.14135 3.14154 -0.00017 0.00015 -3.14144 -3.14151 0.00009 0.00012 -3.14137 -3.14136 0.00034 -3.14156 -0.00015 -0.00007 3.14134 -3.14144 0.00027 -0.00148 3.14010 3.14047 -0.00113 0.00065 -3.14075 -3.14133 0.00046 3.14075 -0.00047 0.00142 -3.14016 -0.00039 -3.14156 -0.00057 -3.14148 3.14060 -0.00030 0.00041 -3.14141 3.14130 -0.00051 -0.00027 3.14153 0.00010 -3.14130 0.00017 -3.14129 3.14156 0.00010 -0.00018 3.14141 3.14128 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000019 0.001724 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.011191e-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 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 13 2 13 14 3 15 11 21 5 9 21 6 16 7 8 17 9 18 10 11 12 13 19 20 1.4062 1.417 1.0898 1.4409 1.0906 1.4912 1.3384 1.4438 1.4984 1.3417 1.3817 1.0927 1.3964 1.4583 1.0938 1.3951 1.0907 1.3977 1.395 1.3946 1.4506 1.0901 1.091 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 6 6 8 7 7 9 4 4 8 9 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 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 8 17 17 9 18 18 8 10 10 11 10 12 12 13 19 19 12 20 20 4 120.2049 120.1017 119.6934 119.9939 121.629 118.3771 119.442 117.869 122.689 119.3099 118.1208 122.5693 116.2286 120.1331 123.6384 127.002 117.8155 121.8464 120.3382 119.1146 119.5014 121.384 120.5296 114.2694 125.2011 125.2673 114.6222 119.3449 126.0329 119.4815 121.0502 119.4683 121.5328 119.7946 118.6726 120.5829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 2 2 14 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 16 5 5 6 6 17 17 7 7 18 18 4 8 9 9 3 3 10 10 11 11 19 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 6 6 7 7 7 7 8 8 8 8 9 9 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 21 21 5 5 5 5 9 9 9 9 21 21 6 6 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 3 15 3 15 12 20 12 20 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 7 8 17 9 18 9 18 4 10 4 10 11 11 3 12 13 19 13 19 1 20 1 -0.0024 179.9944 179.9981 -0.0051 0.0023 -179.9986 -179.9982 0.0009 0.0045 -179.9958 -179.9924 0.0073 -180.0007 -0.0067 -0.0004 179.9936 -179.9961 0.0036 -0.043 179.9539 179.9708 -0.0324 0.0209 -179.974 -179.9935 0.0116 179.9763 -0.0094 0.0387 -179.958 -0.0088 -179.9946 -0.0165 -179.9977 179.9695 -0.0117 0.0096 -179.9961 179.9905 -0.0152 -0.0086 179.9968 0.0035 -179.9901 0.0065 -179.9896 179.9998 0.0037 -0.0045 179.9964 179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 245 A 245 A 245 441 245 46 43 735.5839237281 21 21 21 1.00e+00 60 F 0.000000 1.406197 0.000000 2.465638 1.440893 0.000000 4.792053 3.627682 2.327826 0.000000 6.047160 4.766231 3.631877 1.443788 0.000000 7.189849 5.987661 4.726972 2.399367 1.381713 0.000000 7.466691 6.433688 5.041514 2.865847 2.486225 1.396363 0.000000 6.508518 5.664214 4.223904 2.512991 2.914402 2.444800 1.458344 0.000000 5.127738 4.272289 2.831429 1.498382 2.539237 2.788755 2.460248 1.395078 0.000000 4.267083 3.754653 2.429615 2.433147 3.760724 4.180581 3.782573 2.479455 1.397668 0.000000 2.877960 2.532187 1.491156 2.828144 4.271904 5.042724 4.937788 3.773294 2.480156 1.395031 0.000000 2.502366 2.883113 2.491300 4.218614 5.661602 6.424781 6.231943 4.965343 3.779256 2.485916 1.394569 0.000000 1.416952 2.447445 2.839468 5.024343 6.417401 7.376428 7.385852 6.224180 4.934279 3.780990 2.457672 1.450580 0.000000 1.089812 2.168473 3.456133 5.754924 6.933905 8.137334 8.493269 7.578151 6.191164 5.356875 3.967418 3.484177 2.173780 0.000000 2.185218 1.090571 2.181559 3.935542 4.815059 6.141179 6.801375 6.235026 4.881121 4.609598 3.513809 3.973274 3.446359 2.524730 0.000000 6.221347 4.850642 3.972917 2.205112 1.092709 2.185374 3.477704 4.007100 3.535530 4.635800 4.908056 6.256922 6.812228 6.990859 4.650444 0.000000 8.527427 7.520045 6.118887 3.959307 3.464043 2.181246 1.093751 2.221352 3.451304 4.688488 5.925101 7.169810 8.382382 9.564132 7.894715 4.364931 0.000000 7.024820 6.349155 4.921005 3.515319 4.004581 3.431860 2.209708 1.090653 2.172676 2.776769 4.169196 5.160198 6.531139 8.112580 7.032858 5.097282 2.547894 0.000000 3.477532 3.972477 3.494675 4.920763 6.352874 6.944022 6.540751 5.161950 4.178694 2.784244 2.168271 1.090108 2.201891 4.367236 5.062872 7.058349 7.380141 5.125075 0.000000 2.175888 3.432943 3.930514 6.094887 7.498343 8.427149 8.368140 7.144985 5.908010 4.669423 3.433952 2.193921 1.091046 2.498933 4.348095 7.903251 9.335683 7.349747 2.510351 0.000000 3.665398 2.381267 1.338397 1.341708 2.389724 3.617860 4.207149 3.744459 2.491945 2.798806 2.484067 3.725619 4.176931 4.546331 2.594505 2.635524 5.300317 4.655686 4.640554 5.267899 0.000000 C13H7N(3+,4) 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:-3.5891,.7253,.0001;-2.3575,1.404,.0001;-1.1243,.6587,.0001;1.203,.7088,0;2.4077,1.5046,-.0004;3.6003,.8069,.0001;3.7626,-.58,.0002;2.5607,-1.4058,0;1.311,-.7857,0;.0816,-1.4505,-.0002;-1.1687,-.8318,-.0001;-2.4042,-1.4788,-.0001;-3.6224,-.6913,0;-4.5228,1.2872,.0002;-2.3048,2.4933,.0001;2.3445,2.5954,-.0011;4.7525,-1.0452,.0007;2.6555,-2.4924,.0001;-2.469,-2.5669,0;-4.5817,-1.211,0;.0231,1.3477,.0002; 2.1739893 0.4679324 0.3850531 1 -552.833852093 3.8376 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=916754491. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.70D-14 1.52D-09 XBig12= 4.75D+03 3.97D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.70D-14 1.52D-09 XBig12= 6.95D+02 4.22D+00. 63 vectors produced by pass 2 Test12= 2.70D-14 1.52D-09 XBig12= 3.61D+01 1.34D+00. 63 vectors produced by pass 3 Test12= 2.70D-14 1.52D-09 XBig12= 5.34D-01 1.27D-01. 63 vectors produced by pass 4 Test12= 2.70D-14 1.52D-09 XBig12= 3.89D-03 6.90D-03. 63 vectors produced by pass 5 Test12= 2.70D-14 1.52D-09 XBig12= 1.88D-05 4.71D-04. 59 vectors produced by pass 6 Test12= 2.70D-14 1.52D-09 XBig12= 7.99D-08 3.71D-05. 33 vectors produced by pass 7 Test12= 2.70D-14 1.52D-09 XBig12= 2.60D-10 1.53D-06. 3 vectors produced by pass 8 Test12= 2.70D-14 1.52D-09 XBig12= 9.51D-13 9.83D-08. 2 vectors produced by pass 9 Test12= 2.70D-14 1.52D-09 XBig12= 3.68D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 475 with 66 vectors. Isotropic polarizability for W= 0.000000 173.23 Bohr**3. 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7.966627 18.343836 0.138672e+07 6.141987 14.142449 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9512 -2.2547 -0.0005 2.4471 69.0799 -34.0752 -71.5523 -3.3993 -0.0007 -0.0043 81.2624 -21.8927 -59.3698 -3.3993 -0.0007 -0.0043 -33.8603 -4.6211 0.0002 -5.1111 -29.6675 0.0129 -0.4134 0.7251 -0.0082 -0.0176 -556.8386 -443.1609 -67.6277 -119.4004 0.0433 -0.4136 -0.0314 -0.0006 -0.0026 -253.2352 -465.9071 -120.1516 -0.0380 -0.0207 -0.9291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -552.8338521 3.837646 0. 3.752372 5.62E-9 4.144E-5 0.1497948 0.1596902 43.826838,0.3122948,-44.1391328,31.6776805,0.2316483,-0.0028655 C01 [X(C13H7N1)] -0.1134997 0.9560371 -0.0031892 0.8187533 0.1942758 0.0021672 0.2996153 -0.4797551 0.0030399 0.0016837 0.0022218 0.0983297 -0.3061586 0.0968515 -0.0020509 -0.7961112 0.2046638 -0.0033131 0.0006635 0.0001417 0.1362772 0.0927599 -0.1819789 -0.0003266 -0.3815294 0.2179034 -0.0016362 0.0021279 0.0007026 0.2619773 0.0914269 -0.207181 -0.0003217 0.2345366 0.5123439 -0.0004878 -0.0041301 -0.003954 0.2114321 -0.434927 -0.8114884 0.0006638 -0.1007711 0.0556874 0.0006089 -0.0005273 -0.0009977 0.1567779 0.1704973 0.7747269 -0.0023451 0.6530139 0.3130787 0.0010189 -0.0049836 -0.0014374 0.0945561 0.9739193 0.2146129 0.0021267 0.4397439 0.1422565 0.002297 0.0043386 0.0039282 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0.000000779 0.000007801 0.000000107 0.000002036 0.000008143 -0.000000294 0.000001856 0.000008066 -0.000001117 0.000066107 -0.000046959 0.000008883 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:1.6865,1.6568,-.0014;.9518,.4578,-.0008;-.4886,.4956,-.0062;-2.4865,-.6991,-.0102;-3.1399,-1.9865,-.0095;-4.5215,-1.97,-.014;-5.3486,-.845,-.02;-4.7124,.4673,-.0215;-3.3195,.5464,-.0166;-2.5799,1.7323,-.0173;-1.1872,1.813,-.0124;-.4335,2.9863,-.0129;1.0148,2.9044,-.0073;2.776,1.6303,.0027;1.4447,-.515,.0037;-2.5455,-2.9034,-.0055;-6.439,-.9303,-.0232;-5.3322,1.3647,-.026;-.9153,3.9641,-.0172;1.5915,3.8306,-.0078;-1.1451,-.6707,-.0053; Gaussian 16 31-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 57 C1[X(C13H7N)] UB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6865,1.6568,-.0014;.9518,.4578,-.0008;-.4886,.4956,-.0062;-2.4865,-.6991,-.0102;-3.1399,-1.9865,-.0095;-4.5215,-1.97,-.014;-5.3486,-.845,-.02;-4.7124,.4673,-.0215;-3.3195,.5464,-.0166;-2.5799,1.7323,-.0173;-1.1872,1.813,-.0124;-.4335,2.9863,-.0129;1.0148,2.9044,-.0073;2.776,1.6303,.0027;1.4447,-.515,.0037;-2.5455,-2.9034,-.0055;-6.439,-.9303,-.0232;-5.3322,1.3647,-.026;-.9153,3.9641,-.0172;1.5915,3.8306,-.0078;-1.1451,-.6707,-.0053; chk=acridine-H2.b3.q3.m4.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.b3.q3.m4 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "acridine-H2.b3.q3.m4.chk" Charge = 3 Multiplicity = 4 6-311++G(3df,3pd) (5D, 7F) 763 A 672 A 672 959 763 46 43 735.5839237281 21 21 21 1.00e+00 60 F 0.000000 1.406197 0.000000 2.465638 1.440893 0.000000 4.792053 3.627682 2.327826 0.000000 6.047160 4.766231 3.631877 1.443788 0.000000 7.189849 5.987661 4.726972 2.399367 1.381713 0.000000 7.466691 6.433688 5.041514 2.865847 2.486225 1.396363 0.000000 6.508518 5.664214 4.223904 2.512991 2.914402 2.444800 1.458344 0.000000 5.127738 4.272289 2.831429 1.498382 2.539237 2.788755 2.460248 1.395078 0.000000 4.267083 3.754653 2.429615 2.433147 3.760724 4.180581 3.782573 2.479455 1.397668 0.000000 2.877960 2.532187 1.491156 2.828144 4.271904 5.042724 4.937788 3.773294 2.480156 1.395031 0.000000 2.502366 2.883113 2.491300 4.218614 5.661602 6.424781 6.231943 4.965343 3.779256 2.485916 1.394569 0.000000 1.416952 2.447445 2.839468 5.024343 6.417401 7.376428 7.385852 6.224180 4.934279 3.780990 2.457672 1.450580 0.000000 1.089812 2.168473 3.456133 5.754924 6.933905 8.137334 8.493269 7.578151 6.191164 5.356875 3.967418 3.484177 2.173780 0.000000 2.185218 1.090571 2.181559 3.935542 4.815059 6.141179 6.801375 6.235026 4.881121 4.609598 3.513809 3.973274 3.446359 2.524730 0.000000 6.221347 4.850642 3.972917 2.205112 1.092709 2.185374 3.477704 4.007100 3.535530 4.635800 4.908056 6.256922 6.812228 6.990859 4.650444 0.000000 8.527427 7.520045 6.118887 3.959307 3.464043 2.181246 1.093751 2.221352 3.451304 4.688488 5.925101 7.169810 8.382382 9.564132 7.894715 4.364931 0.000000 7.024820 6.349155 4.921005 3.515319 4.004581 3.431860 2.209708 1.090653 2.172676 2.776769 4.169196 5.160198 6.531139 8.112580 7.032858 5.097282 2.547894 0.000000 3.477532 3.972477 3.494675 4.920763 6.352874 6.944022 6.540751 5.161950 4.178694 2.784244 2.168271 1.090108 2.201891 4.367236 5.062872 7.058349 7.380141 5.125075 0.000000 2.175888 3.432943 3.930514 6.094887 7.498343 8.427149 8.368140 7.144985 5.908010 4.669423 3.433952 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-0.6273 -0.4409 1.0682 -84.177 -59.163 143.34 -30.036 -21.111 51.147 -28.078 -19.735 47.813 6 C 13 0.9901 -0.1406 2.0E-4 0.1406 0.9901 -7.0E-4 -1.0E-4 7.0E-4 1.0 -0.1924 -0.0965 0.2889 -25.822 -12.946 38.769 -9.214 -4.62 13.834 -8.613 -4.318 12.932 7 C 13 -0.509 0.8607 0.0013 0.0046 0.0012 1.0 0.8607 0.509 -0.0046 -0.0742 0.0206 0.0537 -9.962 2.76 7.202 -3.555 0.985 2.57 -3.323 0.921 2.402 8 C 13 -0.658 0.753 0.0062 0.0045 -0.0043 1.0 0.753 0.658 -6.0E-4 -0.0487 -0.037 0.0857 -6.531 -4.964 11.494 -2.33 -1.771 4.101 -2.178 -1.656 3.834 9 C 13 0.9998 0.0199 -5.0E-4 5.0E-4 -4.0E-4 1.0 -0.0199 0.9998 4.0E-4 -0.5886 -0.489 1.0776 -78.984 -65.624 144.608 -28.184 -23.416 51.6 -26.346 -21.89 48.236 10 C 13 0.652 0.7582 -1.0E-4 1.0E-4 1.0E-4 1.0 0.7582 -0.652 -0.0 -0.0626 0.0017 0.0609 -8.405 0.228 8.176 -2.999 0.082 2.917 -2.803 0.076 2.727 11 C 13 9.0E-4 0.0013 1.0 -0.0754 0.9972 -0.0013 0.9972 0.0754 -0.001 -0.0488 -0.0019 0.0507 -6.555 -0.25 6.804 -2.339 -0.089 2.428 -2.186 -0.083 2.27 12 C 13 -0.0341 0.9994 1.0E-4 0.9994 0.0341 0.0 -0.0 -1.0E-4 1.0 -0.1754 -0.1647 0.3401 -23.534 -22.103 45.637 -8.397 -7.887 16.284 -7.85 -7.373 15.223 13 C 13 0.8451 0.5346 -4.0E-4 3.0E-4 1.0E-4 1.0 -0.5346 0.8451 1.0E-4 -0.0068 -0.0038 0.0106 -3.639 -2.038 5.677 -1.299 -0.727 2.026 -1.214 -0.68 1.894 14 H 1 0.5386 0.8425 -0.0106 0.0057 0.0089 0.9999 0.8425 -0.5386 0.0 -0.0057 -0.0053 0.011 -3.045 -2.829 5.873 -1.086 -1.009 2.096 -1.016 -0.944 1.959 15 H 1 -3.0E-4 -5.0E-4 1.0 0.8279 0.5609 5.0E-4 -0.5609 0.8279 2.0E-4 -0.0171 -0.0051 0.0223 -9.142 -2.732 11.874 -3.262 -0.975 4.237 -3.049 -0.911 3.961 16 H 1 0.6371 0.7708 8.0E-4 -5.0E-4 -6.0E-4 1.0 0.7708 -0.6371 -0.0 -0.0236 -0.0177 0.0413 -12.6 -9.459 22.058 -4.496 -3.375 7.871 -4.203 -3.155 7.358 17 H 1 -1.0E-4 -3.0E-4 1.0 0.9854 0.1701 2.0E-4 -0.1701 0.9854 3.0E-4 -0.0178 0.0038 0.014 -9.496 2.001 7.494 -3.388 0.714 2.674 -3.167 0.668 2.5 18 H 1 2.0E-4 -3.0E-4 1.0 -0.1576 0.9875 4.0E-4 0.9875 0.1576 -2.0E-4 -0.0116 -0.0024 0.014 -6.184 -1.286 7.47 -2.206 -0.459 2.665 -2.063 -0.429 2.492 19 H 1 -0.4467 0.8947 1.0E-4 -0.0 -1.0E-4 1.0 0.8947 0.4467 1.0E-4 -0.0207 -0.0046 0.0253 -11.056 -2.461 13.517 -3.945 -0.878 4.823 -3.688 -0.821 4.509 20 H 1 -0.9307 -2.1763 -0.0004 2.3670 70.1674 -33.9632 -71.7247 -3.2922 -0.0006 -0.0041 82.0076 -22.1230 -59.8845 -3.2922 -0.0006 -0.0041 -32.9011 -4.0658 0.0002 -4.8824 -29.1494 0.0137 -0.5625 0.7396 -0.0082 -0.0175 -533.5363 -446.9444 -70.1581 -117.7195 0.0468 0.0551 -0.0307 -0.0003 -0.0027 -251.3302 -465.7334 -120.4196 -0.0366 -0.0212 -1.0625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ALGODOR ZGHIDA 2020-01-31T00:00:00.000 0 acridine-H2.b3.q3.m4 3 4 Version=EM64L-G16RevB.01 State=4-A HF=-552.9760182 S2=3.835878 S2-1=0. S2A=3.752314 RMSD=7.511e-09 Dipole=-0.1052323,0.9252776,-0.0030649 Quadrupole=44.1349654,0.3868776,-44.521843,32.0301062,0.2331852,-0.0030154 PG=C01 [X(C13H7N1)] 0 1.6864873181 1.6568070714 -0.0013710502 0 0.9517924482 0.4578021992 -0.0007677866 0 -0.4885945611 0.4956147464 -0.0061564348 0 -2.4864725411 -0.6990575226 -0.0101853684 0 -3.1399413033 -1.9864973008 -0.0094659966 0 -4.5215491874 -1.9700449438 -0.0140091112 0 -5.3485861965 -0.8449657222 -0.0199517677 0 -4.7123753485 0.4672850166 -0.0214755357 0 -3.3195488067 0.5463699398 -0.0166408299 0 -2.5798982274 1.7322842066 -0.0173402556 0 -1.1872112676 1.8129763251 -0.0124467188 0 -0.4334566068 2.9862954673 -0.0128622955 0 1.0148010526 2.9044271047 -0.0073196052 0 2.7759678821 1.6302562321 0.002730321 0 1.4447387877 -0.5149919505 0.0036651336 0 -2.5455213289 -2.9033734997 -0.0055486354 0 -6.4390009767 -0.9302724122 -0.0231654356 0 -5.3322123091 1.364672998 -0.0260434528 0 -0.9152941202 3.9641238183 -0.0172233284 0 1.5914861305 3.8306107365 -0.0077752082 0 -1.1450724879 -0.6707229404 -0.005268638