Gaussian 16 GINC-BELVIS27 ZGHIDA anthracene-Hb.q1.m1 EM64L-G16RevB.01 20-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 23 23 46 46 255 (6D, 7F) 6-31G(d,p) 63 63 C1[X(C14H9)] C1[X(C14H9)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/anthracene-Hb.q1.m1.gjf-146348/Gau-22836.inp" -scrdir="/temporal/zghida/anthracene-Hb.q1.m1.gjf-146348/" chk=anthracene-Hb.q1.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 anthracene-Hb.q1.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.3646 1.4258 1.1 1.4328 1.1005 1.3991 1.4287 1.3991 1.4328 1.4288 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 121.7035 118.7822 119.5142 120.9763 121.7006 119.5092 118.7901 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 14 14 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 16 3 16 13 23 13 23 4 12 4 12 5 5 11 13 11 13 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 23 -0.1018 -179.9786 179.9569 0.0801 0.078 179.9999 -179.9793 -0.0574 -179.9865 0.065 -0.106 179.9455 179.9003 -0.1515 -179.9353 -0.0041 0.115 -179.9538 -179.9531 0.0639 179.7643 -0.0524 -0.2525 179.9308 -179.8326 0.0609 0.1839 -179.9227 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 255 A 255 A 455 255 750.2736349375 23 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.01498 0.01767 0.01787 0.01792 0.01820 0.01953 0.01979 0.02005 0.02013 0.02024 0.02105 0.02120 0.02122 0.02148 0.02159 0.02231 0.02302 0.02326 0.02349 0.04411 0.15114 0.15979 0.15990 0.15993 0.15997 0.15997 0.15999 0.16000 0.16064 0.21972 0.21993 0.21999 0.22309 0.22537 0.24390 0.24395 0.24824 0.33089 0.33603 0.33628 0.33631 0.33632 0.33649 0.33681 0.33682 0.33683 0.34546 0.35923 0.36519 0.38596 0.38650 0.40253 0.40415 0.41165 0.41960 0.45178 0.45690 0.48303 0.49920 0.49929 0.51303 0.51453 -4.69980375e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.59253 2.68597 2.05001 2.68553 2.04674 2.53698 2.81506 2.53697 2.68553 2.81506 2.59253 2.04674 2.68597 2.05001 2.59247 2.04911 2.69136 2.05250 2.64728 2.64728 2.05113 2.69136 2.59247 2.05250 2.04911 2.11805 2.08088 2.08402 2.08066 2.12602 2.07620 2.33888 2.10644 1.83672 2.50745 2.33889 1.83672 2.10644 2.08066 2.07620 2.12602 2.11805 2.08088 2.08402 2.10858 2.08337 2.09116 2.12731 2.10645 2.04928 2.02164 2.09233 2.16916 2.15413 2.06425 2.06425 2.09233 2.02164 2.16916 2.12730 2.04928 2.10645 2.10858 2.08337 2.09116 -0.03039 3.13816 3.13496 0.02032 0.03312 -3.09604 -3.13227 0.02175 3.05175 -0.03027 -0.11602 3.08514 2.80175 -0.39293 -3.04542 0.08548 0.14057 -3.01172 -2.80175 0.39293 -3.05174 0.11603 0.03027 -3.08514 3.01171 -0.14057 -0.08548 3.04542 0.03039 -3.13496 -3.13816 -0.02032 -0.03312 3.09604 3.13227 -0.02176 -0.02870 3.09415 3.12538 -0.03496 0.08432 -3.04605 -3.03912 0.11370 0.04400 -3.06125 -3.10924 0.06869 -0.04400 3.10925 3.06125 -0.06869 -0.08431 3.03912 3.04605 -0.11370 0.02870 -3.12538 -3.09415 0.03496 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00004 0.00005 -0.00004 0.00000 0.00005 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00006 0.00002 -0.00007 0.00022 0.00006 -0.00007 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00004 0.00000 0.00001 -0.00003 -0.00005 -0.00007 -0.00001 -0.00003 0.00013 0.00004 0.00017 0.00008 0.00040 0.00049 -0.00014 -0.00012 -0.00021 -0.00019 -0.00040 -0.00049 -0.00013 -0.00017 -0.00004 -0.00008 0.00019 0.00021 0.00012 0.00014 -0.00004 -0.00001 -0.00000 0.00003 0.00005 0.00007 0.00002 0.00003 0.00003 0.00006 0.00002 0.00005 -0.00012 -0.00014 -0.00014 -0.00017 -0.00006 -0.00013 -0.00004 -0.00010 0.00006 0.00004 0.00012 0.00010 0.00011 0.00014 0.00014 0.00017 -0.00003 -0.00002 -0.00006 -0.00005 -0.00003 0.00002 0.00000 0.00002 -0.00000 -0.00004 -0.00000 -0.00004 0.00002 -0.00000 -0.00003 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00007 0.00001 -0.00008 0.00013 0.00007 -0.00008 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00000 -0.00008 -0.00004 0.00000 -0.00004 -0.00003 -0.00000 -0.00000 0.00003 -0.00000 0.00004 0.00005 0.00008 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00004 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00000 -0.00008 0.00005 -0.00008 0.00002 0.00005 -0.00003 -0.00000 0.00002 0.00000 -0.00003 -0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00013 0.00002 -0.00015 0.00036 0.00012 -0.00014 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00005 0.00004 0.00001 0.00000 -0.00005 -0.00006 -0.00001 -0.00003 0.00008 0.00004 0.00009 0.00005 0.00041 0.00045 -0.00017 -0.00012 -0.00021 -0.00016 -0.00041 -0.00045 -0.00008 -0.00009 -0.00004 -0.00005 0.00017 0.00021 0.00012 0.00017 -0.00005 -0.00001 -0.00004 -0.00000 0.00005 0.00006 0.00001 0.00003 0.00004 0.00007 0.00003 0.00006 -0.00013 -0.00018 -0.00016 -0.00021 -0.00004 -0.00014 0.00001 -0.00009 0.00004 -0.00002 0.00014 0.00008 0.00013 0.00016 0.00018 0.00021 -0.00004 -0.00003 -0.00007 -0.00006 2.59250 2.68599 2.05001 2.68555 2.04674 2.53690 2.81511 2.53690 2.68555 2.81511 2.59250 2.04674 2.68599 2.05001 2.59244 2.04911 2.69139 2.05250 2.64727 2.64727 2.05112 2.69139 2.59244 2.05250 2.04911 2.11806 2.08088 2.08401 2.08065 2.12604 2.07619 2.33901 2.10647 1.83657 2.50781 2.33901 1.83657 2.10647 2.08065 2.07619 2.12604 2.11806 2.08088 2.08401 2.10858 2.08337 2.09117 2.12734 2.10646 2.04924 2.02160 2.09237 2.16917 2.15413 2.06426 2.06426 2.09237 2.02160 2.16917 2.12733 2.04924 2.10646 2.10858 2.08337 2.09117 -0.03034 3.13820 3.13497 0.02032 0.03307 -3.09610 -3.13228 0.02173 3.05183 -0.03023 -0.11593 3.08519 2.80215 -0.39248 -3.04559 0.08536 0.14036 -3.01188 -2.80216 0.39248 -3.05183 0.11593 0.03024 -3.08519 3.01188 -0.14036 -0.08536 3.04559 0.03034 -3.13497 -3.13820 -0.02032 -0.03307 3.09610 3.13228 -0.02173 -0.02866 3.09422 3.12541 -0.03490 0.08419 -3.04623 -3.03928 0.11349 0.04396 -3.06139 -3.10923 0.06861 -0.04396 3.10923 3.06139 -0.06860 -0.08419 3.03928 3.04623 -0.11349 0.02866 -3.12541 -3.09422 0.03490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000858 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.997627e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.3719 1.4214 1.0848 1.4211 1.0831 1.3425 1.4897 1.3425 1.4211 1.4897 1.3719 1.0831 1.4214 1.0848 1.3719 1.0843 1.4242 1.0861 1.4009 1.4009 1.0854 1.4242 1.3719 1.0861 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 121.3551 119.2256 119.4055 119.2128 121.8118 118.9577 134.0082 120.6903 105.2364 143.6663 134.0086 105.236 120.6902 119.2129 118.9576 121.8118 121.355 119.2256 119.4055 120.8129 119.3684 119.8149 121.8856 120.6909 117.4152 115.8314 119.882 124.2836 123.4228 118.2728 118.2729 119.8817 115.8315 124.2837 121.8855 117.4153 120.6909 120.813 119.3683 119.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 14 14 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 16 3 16 13 23 13 23 4 12 4 12 5 5 11 13 11 13 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 -1.7412 179.8032 179.6199 1.1643 1.8976 -177.3901 -179.4659 1.2465 174.8525 -1.7345 -6.6474 176.7656 160.5283 -22.5132 -174.4895 4.8976 8.054 -172.5589 -160.5286 22.5132 -174.8521 6.6479 1.7345 -176.7655 172.5585 -8.0542 -4.8977 174.4896 1.7412 -179.6199 -179.8033 -1.1644 -1.8976 177.39 179.4658 -1.2465 -1.6444 177.2817 179.0711 -2.0028 4.8309 -174.5261 -174.1287 6.5143 2.5211 -175.3967 -178.1463 3.9358 -2.521 178.1467 175.3968 -3.9355 -4.8308 174.1288 174.526 -6.5144 1.6444 -179.0712 -177.2817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C C H H H H H H H H H -0.082084 -0.071538 0.140124 -0.023150 0.140126 -0.071538 -0.082084 -0.067229 -0.108496 0.034254 -0.070328 0.034255 -0.108496 -0.067229 0.157879 0.157441 0.157442 0.157879 0.153880 0.152292 0.160428 0.152292 0.153879 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.3185 0.1930 0.3725 -26.8148 -55.7257 -82.0629 -0.0000 0.0000 -0.6704 28.0530 -0.8579 -27.1951 -0.0000 0.0000 -0.6704 -0.0002 1.7605 0.4576 -0.0000 -4.0440 5.7172 -0.0000 0.4020 0.9190 0.0001 -2099.1057 -558.0384 -86.5961 -0.0000 0.0003 0.0000 -3.5304 0.0000 -0.9113 -484.5926 -569.2022 -139.0612 -7.6725 -0.0000 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -538.5818144 9.319E-9 1.78E-6 15.3364802,4.8861856,-20.2226658,9.38929,0.2701961,-0.3227583 C01 [X(C14H9)] 0.0635579 -0.1083781 0.0754128 -0.000001789 -0.000001555 0.000000229 0.000002207 0.000001009 -0.000001232 0.000001313 0.000003564 -0.000000492 0.000000014 0.000000234 0.000003517 -0.000004349 0.000001716 -0.000000544 -0.000001768 -0.000001664 -0.000001190 0.000002279 0.000000805 0.000000257 -0.000000710 0.000002589 -0.000000095 -0.000003824 -0.000001024 0.000000683 0.000005158 -0.000004152 -0.000001244 -0.000000810 0.000001511 0.000000542 0.000000435 -0.000006188 -0.000001149 0.000002842 0.000002762 0.000000649 -0.000001869 0.000001906 -0.000000101 0.000000035 0.000000154 -0.000000185 -0.000000378 0.000000365 -0.000000249 -0.000000151 0.000000517 -0.000000283 -0.000000173 0.000000061 -0.000000192 0.000000321 -0.000000636 -0.000000194 0.000000540 -0.000000125 0.000001314 0.000000471 -0.000000733 -0.000001167 -0.000000182 -0.000000536 0.000001320 0.000000388 -0.000000579 -0.000000194 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.7056,1.716,.0661;1.0648,.5051,-.007;-.3539,.4747,-.0838;-1.2582,-.5035,-.2503;-2.5532,-.8182,-.0881;-3.27,-2.0432,-.0154;-4.6398,-2.0143,.0537;-5.3565,-.7874,.0172;-4.6937,.4119,-.0498;-3.2714,.4864,-.051;-2.5439,1.6827,-.0071;-1.1446,1.7367,-.0468;-.3878,2.9432,-.0414;.9822,2.939,.0296;2.7882,1.7393,.131;1.6089,-.4311,.017;-2.7166,-2.9739,.0085;-5.1869,-2.949,.1154;-6.4406,-.8042,.0311;-5.2434,1.3459,-.1218;-3.0916,2.6141,.096;-.9363,3.8779,-.1134;1.5241,3.8781,.0467; Gaussian 16 GINC-BELVIS27 ZGHIDA anthracene-Hb.q1.m1 EM64L-G16RevB.01 63 C1[X(C14H9)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.7056,1.716,.0661;1.0648,.5051,-.007;-.3539,.4747,-.0838;-1.2582,-.5035,-.2503;-2.5532,-.8182,-.0881;-3.27,-2.0432,-.0154;-4.6398,-2.0143,.0537;-5.3565,-.7874,.0172;-4.6937,.4119,-.0498;-3.2714,.4864,-.051;-2.5439,1.6827,-.0071;-1.1446,1.7367,-.0468;-.3878,2.9432,-.0414;.9822,2.939,.0296;2.7882,1.7393,.131;1.6089,-.4311,.017;-2.7166,-2.9739,.0085;-5.1869,-2.949,.1154;-6.4406,-.8042,.0311;-5.2434,1.3459,-.1218;-3.0916,2.6141,.096;-.9363,3.8779,-.1134;1.5241,3.8781,.0467; anthracene-Hb.q1.m1 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.3719 1.4214 1.0848 1.4211 1.0831 1.3425 1.4897 1.3425 1.4211 1.4897 1.3719 1.0831 1.4214 1.0848 1.3719 1.0843 1.4242 1.0861 1.4009 1.4009 1.0854 1.4242 1.3719 1.0861 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 121.3551 119.2256 119.4055 119.2128 121.8118 118.9577 134.0082 120.6903 105.2364 143.6663 134.0086 105.236 120.6902 119.2129 118.9576 121.8118 121.355 119.2256 119.4055 120.8129 119.3684 119.8149 121.8856 120.6909 117.4152 115.8314 119.882 124.2836 123.4228 118.2728 118.2729 119.8817 115.8315 124.2837 121.8855 117.4153 120.6909 120.813 119.3683 119.8149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 14 14 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 16 3 16 13 23 13 23 4 12 4 12 5 5 11 13 11 13 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 23 -1.7412 179.8032 179.6199 1.1643 1.8976 -177.3901 -179.4659 1.2465 174.8525 -1.7345 -6.6474 176.7656 160.5283 -22.5132 -174.4895 4.8976 8.054 -172.5589 -160.5286 22.5132 -174.8521 6.6479 1.7345 -176.7655 172.5585 -8.0542 -4.8977 174.4896 1.7412 -179.6199 -179.8033 -1.1644 -1.8976 177.39 179.4658 -1.2465 -1.6444 177.2817 179.0711 -2.0028 4.8309 -174.5261 -174.1287 6.5143 2.5211 -175.3967 -178.1463 3.9358 -2.521 178.1467 175.3968 -3.9355 -4.8308 174.1288 174.526 -6.5144 1.6444 -179.0712 -177.2817 2.0028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00285 0.00870 0.01231 0.01375 0.01384 0.01626 0.01675 0.01756 0.01882 0.01950 0.02043 0.02148 0.02264 0.02335 0.02382 0.02461 0.02661 0.02681 0.02699 0.02768 0.06688 0.09032 0.11137 0.11215 0.11489 0.11579 0.11995 0.12401 0.12440 0.12448 0.12864 0.16317 0.16564 0.17219 0.17275 0.18616 0.18806 0.18911 0.21248 0.26052 0.27985 0.34268 0.34937 0.35232 0.36231 0.36233 0.36502 0.36514 0.36588 0.36681 0.36749 0.36929 0.36995 0.39674 0.40529 0.41317 0.42215 0.48134 0.49472 0.51090 0.51268 0.51909 0.53493 Angle between quadratic step and forces= 70.74 degrees. 1 2 0.00010341 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.59253 2.68597 2.05001 2.68553 2.04674 2.53698 2.81506 2.53697 2.68553 2.81506 2.59253 2.04674 2.68597 2.05001 2.59247 2.04911 2.69136 2.05250 2.64728 2.64728 2.05113 2.69136 2.59247 2.05250 2.04911 2.11805 2.08088 2.08402 2.08066 2.12602 2.07620 2.33888 2.10644 1.83672 2.50745 2.33889 1.83672 2.10644 2.08066 2.07620 2.12602 2.11805 2.08088 2.08402 2.10858 2.08337 2.09116 2.12731 2.10645 2.04928 2.02164 2.09233 2.16916 2.15413 2.06425 2.06425 2.09233 2.02164 2.16916 2.12730 2.04928 2.10645 2.10858 2.08337 2.09116 -0.03039 3.13816 3.13496 0.02032 0.03312 -3.09604 -3.13227 0.02175 3.05175 -0.03027 -0.11602 3.08514 2.80175 -0.39293 -3.04542 0.08548 0.14057 -3.01172 -2.80175 0.39293 -3.05174 0.11603 0.03027 -3.08514 3.01171 -0.14057 -0.08548 3.04542 0.03039 -3.13496 -3.13816 -0.02032 -0.03312 3.09604 3.13227 -0.02176 -0.02870 3.09415 3.12538 -0.03496 0.08432 -3.04605 -3.03912 0.11370 0.04400 -3.06125 -3.10924 0.06869 -0.04400 3.10925 3.06125 -0.06869 -0.08431 3.03912 3.04605 -0.11370 0.02870 -3.12538 -3.09415 0.03496 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00009 0.00002 -0.00010 0.00024 0.00008 -0.00009 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00006 -0.00001 -0.00002 0.00007 0.00004 0.00008 0.00005 0.00032 0.00035 -0.00014 -0.00011 -0.00017 -0.00014 -0.00032 -0.00035 -0.00008 -0.00009 -0.00004 -0.00005 0.00015 0.00017 0.00011 0.00013 -0.00004 -0.00001 -0.00003 0.00001 0.00004 0.00006 0.00001 0.00002 0.00004 0.00007 0.00003 0.00006 -0.00011 -0.00013 -0.00014 -0.00016 -0.00004 -0.00013 -0.00002 -0.00011 0.00004 0.00002 0.00013 0.00010 0.00011 0.00014 0.00014 0.00017 -0.00004 -0.00002 -0.00007 -0.00006 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00009 0.00002 -0.00010 0.00024 0.00008 -0.00009 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00006 -0.00001 -0.00002 0.00007 0.00004 0.00008 0.00005 0.00032 0.00035 -0.00014 -0.00011 -0.00017 -0.00014 -0.00032 -0.00035 -0.00008 -0.00009 -0.00004 -0.00005 0.00015 0.00017 0.00011 0.00013 -0.00004 -0.00001 -0.00003 0.00001 0.00004 0.00006 0.00001 0.00002 0.00004 0.00007 0.00003 0.00006 -0.00011 -0.00013 -0.00014 -0.00016 -0.00004 -0.00013 -0.00002 -0.00011 0.00004 0.00002 0.00013 0.00010 0.00011 0.00014 0.00014 0.00017 -0.00004 -0.00002 -0.00007 -0.00006 2.59251 2.68598 2.05001 2.68554 2.04674 2.53693 2.81508 2.53693 2.68554 2.81508 2.59251 2.04674 2.68598 2.05001 2.59245 2.04911 2.69138 2.05250 2.64728 2.64728 2.05112 2.69138 2.59245 2.05250 2.04911 2.11806 2.08088 2.08401 2.08065 2.12603 2.07620 2.33897 2.10646 1.83662 2.50769 2.33897 1.83662 2.10646 2.08065 2.07620 2.12603 2.11806 2.08088 2.08401 2.10858 2.08336 2.09117 2.12732 2.10647 2.04925 2.02162 2.09236 2.16915 2.15413 2.06426 2.06426 2.09236 2.02162 2.16915 2.12732 2.04925 2.10647 2.10858 2.08336 2.09117 -0.03035 3.13819 3.13497 0.02032 0.03308 -3.09610 -3.13228 0.02173 3.05183 -0.03023 -0.11593 3.08519 2.80207 -0.39258 -3.04555 0.08537 0.14040 -3.01186 -2.80207 0.39258 -3.05183 0.11593 0.03023 -3.08519 3.01186 -0.14040 -0.08537 3.04555 0.03035 -3.13497 -3.13819 -0.02032 -0.03308 3.09610 3.13228 -0.02173 -0.02866 3.09422 3.12541 -0.03490 0.08420 -3.04619 -3.03926 0.11353 0.04396 -3.06138 -3.10926 0.06858 -0.04396 3.10926 3.06138 -0.06858 -0.08420 3.03926 3.04619 -0.11353 0.02866 -3.12541 -3.09422 0.03490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000630 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.752238e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 2 14 15 3 16 4 12 5 6 10 7 17 8 18 9 19 10 20 11 12 21 13 14 22 23 1.3719 1.4214 1.0848 1.4211 1.0831 1.3425 1.4897 1.3425 1.4211 1.4897 1.3719 1.0831 1.4214 1.0848 1.3719 1.0843 1.4242 1.0861 1.4009 1.4009 1.0854 1.4242 1.3719 1.0861 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 2 2 14 1 1 3 2 2 4 3 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 10 12 3 3 11 12 12 14 1 1 13 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 3 16 16 4 12 12 5 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 21 21 11 13 13 14 22 22 13 23 23 121.3551 119.2256 119.4055 119.2128 121.8118 118.9577 134.0082 120.6903 105.2364 143.6663 134.0086 105.236 120.6902 119.2129 118.9576 121.8118 121.355 119.2256 119.4055 120.8129 119.3684 119.8149 121.8856 120.6909 117.4152 115.8314 119.882 124.2836 123.4228 118.2728 118.2729 119.8817 115.8315 124.2837 121.8855 117.4153 120.6909 120.813 119.3683 119.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 14 14 15 15 2 2 15 15 1 1 16 16 2 12 2 2 4 4 3 3 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 5 9 9 10 10 21 21 3 3 11 11 12 12 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 12 12 12 12 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 16 3 16 13 23 13 23 4 12 4 12 5 5 11 13 11 13 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 21 12 21 3 13 3 13 14 22 14 22 1 23 1 -1.7412 179.8032 179.6199 1.1643 1.8976 -177.3901 -179.4659 1.2465 174.8525 -1.7345 -6.6474 176.7656 160.5283 -22.5132 -174.4895 4.8976 8.054 -172.5589 -160.5286 22.5132 -174.8521 6.6479 1.7345 -176.7655 172.5585 -8.0542 -4.8977 174.4896 1.7412 -179.6199 -179.8033 -1.1644 -1.8976 177.39 179.4658 -1.2465 -1.6444 177.2817 179.0711 -2.0028 4.8309 -174.5261 -174.1287 6.5143 2.5211 -175.3967 -178.1463 3.9358 -2.521 178.1467 175.3968 -3.9355 -4.8308 174.1288 174.526 -6.5144 1.6444 -179.0712 -177.2817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 255 A 255 A 255 455 255 46 46 748.9528963586 23 23 23 1.00e+00 60 F 0.000000 1.371908 0.000000 2.409313 1.421122 0.000000 3.716220 2.544199 1.342510 0.000000 4.958144 3.853281 2.551177 1.342509 0.000000 6.236521 5.028346 3.853284 2.544201 1.421122 0.000000 7.360682 6.236520 4.958145 3.716221 2.409314 1.371908 0.000000 7.492829 6.550153 5.160337 4.116811 2.805455 2.435500 1.421352 0.000000 6.531848 5.759426 4.340383 3.560988 2.469075 2.838211 2.428977 1.371876 0.000000 5.128019 4.336518 2.917745 2.252236 1.489667 2.529765 2.852483 2.444287 1.424207 0.000000 4.250208 3.795931 2.502189 2.547793 2.502195 3.795934 4.250210 3.743355 2.497704 1.400883 0.000000 2.852481 2.529764 1.489664 2.252239 2.917751 4.336524 5.128023 4.910729 3.788312 2.467155 1.400883 0.000000 2.428977 2.838211 2.469074 3.560992 4.340389 5.759432 6.531852 6.213555 4.994801 3.788313 2.497705 1.424206 0.000000 1.421353 2.435500 2.805454 4.116812 5.160340 6.550156 7.492832 7.352888 6.213553 4.910727 3.743355 2.444285 1.371876 0.000000 1.084817 2.124206 3.393843 4.642077 5.926156 7.143523 8.322928 8.528386 7.600898 6.190504 5.334158 3.936812 3.400933 2.170527 0.000000 2.149823 1.083088 2.164051 2.880430 4.181355 5.138386 6.446259 6.974486 6.359049 4.966266 4.659797 3.504963 3.921214 3.427836 2.472712 0.000000 6.446262 5.138388 4.181362 2.880434 2.164051 1.083089 2.149822 3.427836 3.921213 3.504965 4.659801 4.966273 6.359056 6.974491 7.247900 5.017544 0.000000 8.322929 7.143522 5.926158 4.642079 3.393844 2.124206 1.084817 2.170527 3.400933 3.936814 5.334159 6.190508 7.600902 8.528388 9.251087 7.247898 2.472711 0.000000 8.527214 7.618884 6.220688 5.198752 3.889287 3.404458 2.169737 1.084345 2.130047 3.422855 4.622839 5.874529 7.119289 8.313208 9.573433 8.058159 4.310066 2.485857 0.000000 6.961417 6.365065 4.966679 4.395287 3.452776 3.923175 3.418430 2.140745 1.086136 2.152332 2.722931 4.118132 5.112228 6.428026 8.045255 7.080324 5.006218 4.301810 2.465609 0.000000 4.880615 4.661962 3.479093 3.633203 3.479097 4.661963 4.880614 4.087270 2.727181 2.140338 1.085410 2.140339 2.727185 4.087273 5.944630 5.601209 5.601211 5.944629 4.785862 2.507226 0.000000 3.418431 3.923175 3.452775 4.395291 4.966687 6.365072 6.961423 6.428030 5.112231 4.118135 2.722934 2.152333 1.086136 2.140746 4.301810 5.006218 7.080332 8.045260 7.227701 4.996235 2.507232 0.000000 2.169737 3.404458 3.889286 5.198754 6.220691 7.618888 8.527217 8.313209 7.119289 5.874528 4.622840 3.422855 2.130047 1.084345 2.485856 4.310066 8.058164 9.573436 9.239041 7.227699 4.785867 2.465610 0.000000 C14H9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.6803,-.7547,.0914;2.5142,-1.4741,.0234;1.2756,-.7817,-.0543;0,-1.1673,-.217;-1.2756,-.7817,-.0543;-2.5142,-1.4741,.0234;-3.6803,-.7547,.0914;-3.6764,.666,.0489;-2.4974,1.3637,-.0231;-1.2336,.7071,-.0236;0,1.3699,.0154;1.2336,.7071,-.0236;2.4974,1.3637,-.0231;3.6764,.666,.0489;4.6255,-1.283,.157;2.5088,-2.5568,.052;-2.5088,-2.5568,.052;-4.6255,-1.283,.157;-4.6195,1.2011,.0621;-2.4981,2.4471,-.0997;0,2.4508,.1139;2.4981,2.4471,-.0997;4.6195,1.201,.0621; 2.2444995 0.4437559 0.3710637 1 -538.581814367 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=541378057. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.34D-14 1.39D-09 XBig12= 6.50D+02 1.65D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.34D-14 1.39D-09 XBig12= 1.08D+02 1.98D+00. 69 vectors produced by pass 2 Test12= 1.34D-14 1.39D-09 XBig12= 1.57D+00 2.67D-01. 69 vectors produced by pass 3 Test12= 1.34D-14 1.39D-09 XBig12= 3.47D-03 1.10D-02. 69 vectors produced by pass 4 Test12= 1.34D-14 1.39D-09 XBig12= 5.53D-06 3.30D-04. 59 vectors produced by pass 5 Test12= 1.34D-14 1.39D-09 XBig12= 6.34D-09 9.97D-06. 15 vectors produced by pass 6 Test12= 1.34D-14 1.39D-09 XBig12= 6.22D-12 2.58D-07. 2 vectors produced by pass 7 Test12= 1.34D-14 1.39D-09 XBig12= 6.15D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 157.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4522.100S 2020-01-20T16:53:26.000 -10.45240 -10.40501 -10.40500 -10.39474 -10.39474 -10.37606 -10.36516 -10.36516 -10.35888 -10.35888 -10.35616 -10.35616 -10.35095 -10.35095 -1.07683 -1.02356 -0.97669 -0.95964 -0.92489 -0.91694 -0.87472 -0.81909 -0.79748 -0.76421 -0.75226 -0.70861 -0.69731 -0.66186 -0.64713 -0.62394 -0.61070 -0.59590 -0.59096 -0.58703 -0.58671 -0.56926 -0.53560 -0.52893 -0.51523 -0.51381 -0.50519 -0.48272 -0.46650 -0.42275 -0.40915 -0.36882 -0.30318 -0.23646 -0.19108 -0.15886 -0.11394 -0.10033 -0.04138 -0.03502 -0.02782 -0.01540 0.00561 0.01735 0.02808 0.03368 0.04006 0.04902 0.05365 0.07538 0.07820 0.09872 0.12074 0.13452 0.15333 0.16205 0.16653 0.21150 0.21511 0.26058 0.29857 0.30031 0.32347 0.33071 0.35280 0.35565 0.36791 0.37408 0.37534 0.38662 0.40508 0.40591 0.41317 0.41582 0.42580 0.43910 0.44339 0.44897 0.45932 0.46740 0.46858 0.47614 0.47995 0.48295 0.48856 0.50758 0.52944 0.54413 0.56248 0.58567 0.61248 0.64545 0.64880 0.65884 0.66753 0.67129 0.67630 0.67793 0.68402 0.69287 0.73524 0.74136 0.76316 0.77046 0.78480 0.80377 0.81287 0.82168 0.84930 0.85970 0.86744 0.87470 0.89959 0.92982 0.94585 0.98021 0.98896 1.01656 1.01998 1.05199 1.07808 1.09210 1.13448 1.13464 1.17542 1.19134 1.19305 1.19803 1.22500 1.24675 1.24679 1.25346 1.27152 1.28755 1.29727 1.34412 1.35533 1.37427 1.37901 1.43302 1.52526 1.55806 1.57216 1.58389 1.61635 1.64516 1.65572 1.67679 1.69500 1.70447 1.71241 1.72334 1.74504 1.74721 1.75945 1.77462 1.77621 1.78443 1.83012 1.83868 1.83947 1.84693 1.87786 1.89444 1.92032 1.92886 1.96027 1.97262 1.98683 2.03486 2.07999 2.09327 2.10633 2.14532 2.15106 2.15406 2.18327 2.21043 2.21831 2.23773 2.24371 2.24898 2.27459 2.27674 2.29537 2.30229 2.31403 2.31537 2.35789 2.37221 2.38215 2.39616 2.39871 2.41871 2.43362 2.43750 2.45165 2.45965 2.49588 2.50990 2.52913 2.56964 2.58305 2.60317 2.62119 2.63020 2.66867 2.72228 2.73446 2.84901 2.90131 2.93583 2.93664 2.97689 3.04445 3.05070 3.09579 3.09638 3.14190 3.17016 3.17859 3.25036 3.32203 3.32863 3.36885 3.67774 3.69453 3.89566 3.93837 3.96325 3.97905 3.98987 4.00117 4.04794 4.13785 4.23095 4.27646 4.34071 4.36629 4.61253 4.74100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C C H H H H H H H H H -0.082084 -0.071537 0.140125 -0.023150 0.140126 -0.071537 -0.082084 -0.067229 -0.108496 0.034254 -0.070329 0.034256 -0.108496 -0.067230 0.157879 0.157441 0.157442 0.157879 0.153880 0.152292 0.160428 0.152292 0.153879 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C C C C C C C 0.075795 0.085904 0.140125 -0.023150 0.140126 0.085904 0.075795 0.086650 0.043796 0.034254 0.090099 0.034256 0.043796 0.086650 1.00000 283.687 -0.000 143.854 0.000 1.056 44.972 524.351 -0.000 309.936 -0.000 8.265 73.050 -3.1413 -0.0002 0.0004 0.0005 0.8274 3.9631 71.9977 112.1115 181.4330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.9974 112.1114 181.4329 195.9287 223.8115 300.4023 368.8220 402.5803 419.5220 435.3061 477.0920 524.8733 530.1571 594.0525 598.6010 649.3172 693.2246 700.0420 719.0558 755.6739 765.0404 795.0590 821.3760 863.3211 863.6378 915.9071 918.0066 975.8051 978.7514 1013.6570 1013.9058 1028.8049 1037.7160 1102.1714 1109.1634 1172.2337 1189.7866 1199.9181 1223.4620 1228.2726 1284.2970 1295.9126 1319.4853 1365.0819 1400.8956 1414.0216 1472.5463 1484.2470 1495.8128 1550.5387 1584.2974 1636.6935 1657.8201 1749.2941 3198.0915 3198.6751 3212.7707 3216.1625 3216.1741 3228.4569 3228.4812 3237.7343 3237.8735 5.6627 3.8375 4.3769 5.7743 4.6583 5.0182 3.8678 4.8165 3.3983 4.7829 3.8165 6.8190 3.1862 5.9246 6.6239 6.2021 3.3503 3.7131 4.6063 1.2547 1.3334 4.4909 3.5581 1.5164 1.6285 6.2720 1.4914 1.3179 1.3438 1.3874 1.3705 2.7168 2.5033 3.6496 2.6706 1.5772 1.3021 1.4846 1.2723 1.3409 1.7362 2.5620 3.4117 1.9300 2.9555 1.6479 3.3300 2.0005 3.4544 4.1243 5.3350 4.6477 5.3809 11.3857 1.0898 1.0895 1.0916 1.0897 1.0898 1.0946 1.0946 1.0967 1.0969 0.0173 0.0284 0.0849 0.1306 0.1375 0.2668 0.3100 0.4599 0.3524 0.5340 0.5118 1.1068 0.5276 1.2319 1.3984 1.5406 0.9486 1.0721 1.4032 0.4221 0.4598 1.6725 1.4143 0.6659 0.7156 3.1000 0.7405 0.7393 0.7585 0.8399 0.8301 1.6942 1.5883 2.6121 1.9357 1.2770 1.0860 1.2594 1.1221 1.1919 1.6872 2.5350 3.4997 2.1190 3.4174 1.9413 4.2543 2.5966 4.5539 5.8420 7.8897 7.3354 8.7132 20.5274 6.5673 6.5678 6.6385 6.6408 6.6415 6.7218 6.7221 6.7739 6.7753 4.9060 0.4962 16.0832 1.1656 0.6508 11.6611 1.7685 4.8104 0.7198 17.9085 1.6561 0.0000 14.8403 2.5715 0.4081 0.2256 13.8025 4.0261 3.1412 0.1653 99.1130 36.4841 8.6945 3.5972 4.3647 0.3069 24.2241 0.8766 2.6567 0.6465 6.4728 2.9537 0.3119 4.6399 7.3976 15.9856 2.0681 0.0159 7.3476 18.7229 44.0360 0.0435 3.5982 0.6048 1.3154 0.0344 9.3068 31.0686 11.4291 1.5668 0.1546 0.6933 12.3353 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -538.5818144 3.961E-9 1.8E-6 0.1796457 0.1897318 15.336462,4.8861859,-20.2226478,9.3892726,0.270196,-0.3227583 C01 [X(C14H9)] 0.0635616 -0.1083825 0.0754125 0.1972196 -0.0232464 0.0185272 -0.031578 0.1255187 0.0459756 0.0225118 -0.0114938 -0.0264174 0.0358627 -0.2064465 -0.0535477 -0.0823884 -0.0277355 -0.0367016 -0.116265 -0.1215801 -0.0948508 0.2983981 0.0903402 -0.0395352 -0.5581968 -0.294291 0.131592 -0.1922041 0.0971597 0.1468581 0.3862081 0.4569566 0.1398756 0.4568033 -0.121147 -0.2357082 0.1858257 -0.3138677 -0.0129456 -0.3526629 -0.1961389 -0.0975459 0.4525558 0.3564918 0.1002201 0.0078949 0.2149841 0.1471392 -0.136072 0.0127304 0.0580133 -0.1114711 0.1434336 0.029022 0.1624658 0.0429038 -0.0940851 0.1193235 0.0120139 -0.048738 0.0201743 0.2035912 0.0066232 -0.0004447 -0.0248321 -0.0265939 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.7056,1.716,.0661;1.0648,.5051,-.007;-.3539,.4747,-.0838;-1.2582,-.5035,-.2503;-2.5532,-.8182,-.0881;-3.27,-2.0432,-.0154;-4.6398,-2.0143,.0537;-5.3565,-.7874,.0172;-4.6937,.4119,-.0498;-3.2714,.4864,-.051;-2.5439,1.6827,-.0071;-1.1446,1.7367,-.0468;-.3878,2.9432,-.0414;.9822,2.939,.0296;2.7882,1.7393,.131;1.6089,-.4311,.017;-2.7166,-2.9739,.0085;-5.1869,-2.949,.1154;-6.4406,-.8042,.0311;-5.2434,1.3459,-.1218;-3.0916,2.6141,.096;-.9363,3.8779,-.1134;1.5241,3.8781,.0467; Gaussian 16 20-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 63 C1[X(C14H9)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.7056,1.716,.0661;1.0648,.5051,-.007;-.3539,.4747,-.0838;-1.2582,-.5035,-.2503;-2.5532,-.8182,-.0881;-3.27,-2.0432,-.0154;-4.6398,-2.0143,.0537;-5.3565,-.7874,.0172;-4.6937,.4119,-.0498;-3.2714,.4864,-.051;-2.5439,1.6827,-.0071;-1.1446,1.7367,-.0468;-.3878,2.9432,-.0414;.9822,2.939,.0296;2.7882,1.7393,.131;1.6089,-.4311,.017;-2.7166,-2.9739,.0085;-5.1869,-2.949,.1154;-6.4406,-.8042,.0311;-5.2434,1.3459,-.1218;-3.0916,2.6141,.096;-.9363,3.8779,-.1134;1.5241,3.8781,.0467; chk=anthracene-Hb.q1.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 anthracene-Hb.q1.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-Hb.q1.m1.chk" Charge = 1 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 801 A 708 A 708 1001 801 46 46 748.9528963586 23 23 23 1.00e+00 60 F 0.000000 1.371908 0.000000 2.409313 1.421122 0.000000 3.716220 2.544199 1.342510 0.000000 4.958144 3.853281 2.551177 1.342509 0.000000 6.236521 5.028346 3.853284 2.544201 1.421122 0.000000 7.360682 6.236520 4.958145 3.716221 2.409314 1.371908 0.000000 7.492829 6.550153 5.160337 4.116811 2.805455 2.435500 1.421352 0.000000 6.531848 5.759426 4.340383 3.560988 2.469075 2.838211 2.428977 1.371876 0.000000 5.128019 4.336518 2.917745 2.252236 1.489667 2.529765 2.852483 2.444287 1.424207 0.000000 4.250208 3.795931 2.502189 2.547793 2.502195 3.795934 4.250210 3.743355 2.497704 1.400883 0.000000 2.852481 2.529764 1.489664 2.252239 2.917751 4.336524 5.128023 4.910729 3.788312 2.467155 1.400883 0.000000 2.428977 2.838211 2.469074 3.560992 4.340389 5.759432 6.531852 6.213555 4.994801 3.788313 2.497705 1.424206 0.000000 1.421353 2.435500 2.805454 4.116812 5.160340 6.550156 7.492832 7.352888 6.213553 4.910727 3.743355 2.444285 1.371876 0.000000 1.084817 2.124206 3.393843 4.642077 5.926156 7.143523 8.322928 8.528386 7.600898 6.190504 5.334158 3.936812 3.400933 2.170527 0.000000 2.149823 1.083088 2.164051 2.880430 4.181355 5.138386 6.446259 6.974486 6.359049 4.966266 4.659797 3.504963 3.921214 3.427836 2.472712 0.000000 6.446262 5.138388 4.181362 2.880434 2.164051 1.083089 2.149822 3.427836 3.921213 3.504965 4.659801 4.966273 6.359056 6.974491 7.247900 5.017544 0.000000 8.322929 7.143522 5.926158 4.642079 3.393844 2.124206 1.084817 2.170527 3.400933 3.936814 5.334159 6.190508 7.600902 8.528388 9.251087 7.247898 2.472711 0.000000 8.527214 7.618884 6.220688 5.198752 3.889287 3.404458 2.169737 1.084345 2.130047 3.422855 4.622839 5.874529 7.119289 8.313208 9.573433 8.058159 4.310066 2.485857 0.000000 6.961417 6.365065 4.966679 4.395287 3.452776 3.923175 3.418430 2.140745 1.086136 2.152332 2.722931 4.118132 5.112228 6.428026 8.045255 7.080324 5.006218 4.301810 2.465609 0.000000 4.880615 4.661962 3.479093 3.633203 3.479097 4.661963 4.880614 4.087270 2.727181 2.140338 1.085410 2.140339 2.727185 4.087273 5.944630 5.601209 5.601211 5.944629 4.785862 2.507226 0.000000 3.418431 3.923175 3.452775 4.395291 4.966687 6.365072 6.961423 6.428030 5.112231 4.118135 2.722934 2.152333 1.086136 2.140746 4.301810 5.006218 7.080332 8.045260 7.227701 4.996235 2.507232 0.000000 2.169737 3.404458 3.889286 5.198754 6.220691 7.618888 8.527217 8.313209 7.119289 5.874528 4.622840 3.422855 2.130047 1.084345 2.485856 4.310066 8.058164 9.573436 9.239041 7.227699 4.785867 2.465610 0.000000 C14H9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.6803,-.7547,.0914;2.5142,-1.4741,.0234;1.2756,-.7817,-.0543;0,-1.1673,-.217;-1.2756,-.7817,-.0543;-2.5142,-1.4741,.0234;-3.6803,-.7547,.0914;-3.6764,.666,.0489;-2.4974,1.3637,-.0231;-1.2336,.7071,-.0236;0,1.3699,.0154;1.2336,.7071,-.0236;2.4974,1.3637,-.0231;3.6764,.666,.0489;4.6255,-1.283,.157;2.5088,-2.5568,.052;-2.5088,-2.5568,.052;-4.6255,-1.283,.157;-4.6195,1.2011,.0621;-2.4981,2.4471,-.0997;0,2.4508,.1139;2.4981,2.4471,-.0997;4.6195,1.201,.0621; 2.2444995 0.4437559 0.3710637 14 -538.728701852 PT14022.500S 2020-01-20T17:22:42.000 -10.43967 -10.39240 -10.39237 -10.38253 -10.38253 -10.36275 -10.35170 -10.35170 -10.34556 -10.34556 -10.34266 -10.34266 -10.33729 -10.33729 -1.08067 -1.02814 -0.98129 -0.96365 -0.92927 -0.92136 -0.87900 -0.82374 -0.80254 -0.76878 -0.75682 -0.71339 -0.70318 -0.66746 -0.65216 -0.62977 -0.61674 -0.60066 -0.59620 -0.59346 -0.59276 -0.57413 -0.54103 -0.53594 -0.52053 -0.51980 -0.51063 -0.48967 -0.47397 -0.43008 -0.41614 -0.37607 -0.31010 -0.24536 -0.20135 -0.17111 -0.13755 -0.11935 -0.11236 -0.10527 -0.10444 -0.08956 -0.08344 -0.07747 -0.06631 -0.06363 -0.06169 -0.05687 -0.05645 -0.04808 -0.04118 -0.04034 -0.03519 -0.02088 -0.01605 -0.01387 -0.01233 -0.00525 -0.00350 0.00193 0.00742 0.00782 0.01196 0.01229 0.01823 0.01891 0.01980 0.02128 0.02357 0.02976 0.03599 0.03991 0.04101 0.04716 0.04954 0.05707 0.06339 0.06567 0.06820 0.06878 0.07057 0.07297 0.07644 0.07933 0.08350 0.08606 0.09546 0.10370 0.10509 0.10855 0.11428 0.11768 0.12251 0.12440 0.12949 0.13297 0.13838 0.14274 0.14625 0.14657 0.15520 0.16289 0.16899 0.16921 0.17175 0.17690 0.17942 0.18678 0.18803 0.19384 0.19753 0.20209 0.20691 0.20972 0.21500 0.22329 0.22765 0.23776 0.24664 0.24686 0.25410 0.25695 0.26454 0.26532 0.27075 0.27492 0.27722 0.28782 0.29234 0.29615 0.30378 0.30772 0.30780 0.31388 0.31933 0.32100 0.32442 0.33641 0.33782 0.34091 0.34739 0.35151 0.35804 0.36274 0.37347 0.37908 0.38425 0.38988 0.39602 0.40028 0.40333 0.41370 0.41601 0.41912 0.43127 0.43410 0.43966 0.44826 0.45067 0.45340 0.46159 0.46224 0.46429 0.47559 0.47915 0.48228 0.49452 0.49634 0.50010 0.50587 0.50917 0.50937 0.51585 0.51774 0.52883 0.53378 0.53528 0.54446 0.54745 0.55249 0.55607 0.55732 0.56234 0.56539 0.56700 0.57406 0.58091 0.58991 0.59755 0.60791 0.61186 0.62078 0.62128 0.62483 0.62929 0.63195 0.63917 0.64768 0.65520 0.65984 0.67168 0.67377 0.67453 0.68919 0.69151 0.69671 0.71110 0.71730 0.72852 0.73775 0.74275 0.74446 0.75603 0.76433 0.77841 0.78174 0.78826 0.80071 0.80940 0.81513 0.82275 0.82745 0.82932 0.83820 0.83848 0.84315 0.85434 0.86069 0.86634 0.88765 0.89518 0.90991 0.92323 0.92564 0.93343 0.95703 0.96063 0.96947 0.97799 0.99032 1.00902 1.00953 1.01909 1.03565 1.04680 1.05638 1.07523 1.08470 1.09039 1.10677 1.12563 1.13032 1.13938 1.14001 1.15692 1.16037 1.16759 1.16818 1.17295 1.17522 1.19520 1.19848 1.21087 1.21581 1.22333 1.23001 1.23917 1.25271 1.25333 1.27048 1.27892 1.27961 1.29360 1.29511 1.29926 1.30116 1.30805 1.32467 1.33718 1.34040 1.34098 1.34755 1.35798 1.36320 1.37671 1.37709 1.39116 1.39727 1.39923 1.40536 1.42617 1.43026 1.44799 1.46566 1.46960 1.47648 1.48790 1.50591 1.51748 1.52487 1.53469 1.53759 1.54070 1.56971 1.58851 1.59421 1.61280 1.61523 1.62044 1.65549 1.66036 1.66310 1.66956 1.67493 1.70970 1.71250 1.71934 1.74009 1.78386 1.79600 1.80751 1.82415 1.84053 1.84422 1.84523 1.84741 1.85544 1.86534 1.87050 1.87085 1.88413 1.88972 1.90053 1.91598 1.91810 1.92111 1.94295 1.94883 1.96466 1.97195 1.98052 2.04397 2.05770 2.05888 2.06951 2.08798 2.10605 2.12057 2.14067 2.17124 2.18393 2.19816 2.20687 2.20876 2.21241 2.22962 2.24063 2.24109 2.26368 2.31721 2.33632 2.34677 2.36704 2.40407 2.41516 2.43359 2.43640 2.43911 2.45036 2.45735 2.46327 2.48212 2.51017 2.51568 2.52834 2.53150 2.54953 2.55123 2.55759 2.59445 2.59562 2.60062 2.60783 2.62187 2.62780 2.64885 2.65665 2.66538 2.66774 2.67639 2.68342 2.68677 2.70049 2.71457 2.71705 2.73295 2.73775 2.74377 2.74378 2.77059 2.77178 2.77370 2.77825 2.79328 2.80876 2.82847 2.83347 2.83716 2.83995 2.84535 2.85997 2.86279 2.87893 2.88568 2.89640 2.89649 2.89835 2.90928 2.92081 2.92151 2.93010 2.93876 2.94134 2.94340 2.95906 2.96642 2.97346 2.99461 2.99869 3.02211 3.02253 3.03835 3.05972 3.06063 3.06720 3.09277 3.10515 3.12078 3.13053 3.13806 3.14894 3.16212 3.18454 3.19124 3.19144 3.20188 3.21095 3.22218 3.22281 3.24391 3.25834 3.25896 3.28489 3.29404 3.31058 3.34722 3.35935 3.37374 3.37390 3.39604 3.40348 3.40611 3.41672 3.42805 3.43845 3.44851 3.47065 3.50105 3.52807 3.53721 3.55766 3.57138 3.58801 3.59382 3.61280 3.61746 3.63203 3.63658 3.66417 3.66590 3.67619 3.67651 3.67911 3.69994 3.70671 3.72189 3.73401 3.75204 3.75834 3.77126 3.78461 3.80079 3.80977 3.86589 3.86677 3.88401 3.89113 3.93437 3.93625 3.94374 4.00200 4.03057 4.03327 4.04474 4.05573 4.06539 4.12808 4.13921 4.14549 4.16806 4.19394 4.20357 4.21997 4.22230 4.23211 4.26355 4.27285 4.28304 4.28445 4.30918 4.31511 4.33453 4.34808 4.38671 4.39394 4.39957 4.40823 4.42175 4.43578 4.45704 4.45972 4.47273 4.48374 4.50633 4.51120 4.55200 4.57271 4.57432 4.62209 4.63424 4.63951 4.64837 4.69115 4.70032 4.72477 4.73661 4.79129 4.80213 4.82773 4.83486 4.86446 4.90318 4.93446 5.01128 5.03977 5.09809 5.10695 5.15896 5.24950 5.36271 5.45809 5.49075 5.59651 5.60194 5.64108 5.65407 5.65779 5.68855 5.81880 5.88126 5.95668 6.13178 6.23435 6.33623 6.44358 6.48177 6.87398 6.94623 6.95161 6.99407 6.99848 7.02467 7.05384 7.06169 7.07602 7.07767 7.09098 7.09434 7.12427 7.12540 7.17386 7.18212 7.19977 7.20714 7.23264 7.24036 7.28443 7.29680 7.30670 7.32305 7.34011 7.34126 7.35667 7.35727 7.36161 7.38367 7.40246 7.41989 7.42504 7.46849 7.48617 7.48786 7.49665 7.51745 7.57537 7.60886 7.64079 7.67340 7.68069 7.69272 7.70429 7.71911 7.74985 7.77989 7.80801 7.82909 7.84073 7.89514 7.96056 7.98598 7.99484 8.01201 8.05018 8.08988 8.10735 8.11558 8.21212 8.21562 8.23792 8.25043 8.25216 8.26020 8.26512 8.26563 8.26824 8.26870 8.28195 8.28247 8.32138 8.32187 8.36738 8.37051 8.40454 8.41646 8.46591 8.54005 8.55837 8.57359 8.58706 8.65263 8.78553 8.94934 9.14360 9.16955 9.30272 9.33981 9.46828 9.51650 9.53446 9.55349 9.56165 9.67150 9.67285 24.37755 24.89535 24.97236 25.22282 25.28096 25.37000 25.44661 25.47602 25.63608 25.71923 25.73870 25.79903 25.90174 25.93191 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C C H H H H H H H H H -0.106575 -0.144259 0.377868 0.103330 0.377883 -0.144269 -0.106571 -0.240660 0.181661 0.086190 0.054668 0.086190 0.181659 -0.240661 0.070399 0.070579 0.070580 0.070399 0.064763 0.046274 0.029516 0.046274 0.064763 1.00000 -0.0000 -0.3259 0.1752 0.3700 -27.7164 -56.7525 -83.5705 -0.0000 0.0000 -0.6025 28.2967 -0.7394 -27.5574 -0.0000 0.0000 -0.6025 -0.0002 1.9854 0.3638 -0.0000 -4.2269 5.7980 -0.0000 0.3885 0.7748 0.0001 -2136.9456 -569.2216 -96.3069 -0.0000 0.0003 0.0000 -3.4459 0.0000 -0.7906 -494.8208 -584.0728 -144.2963 -7.6588 -0.0000 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS27 ZGHIDA 2020-01-20T00:00:00.000 0 anthracene-Hb.q1.m1 1 1 Version=EM64L-G16RevB.01 State=1-A HF=-538.7287019 RMSD=6.907e-09 Dipole=0.0650172,-0.1108363,0.068383 Quadrupole=15.4937311,4.9978146,-20.4915457,9.4300937,0.2444782,-0.277511 PG=C01 [X(C14H9)] 0 1.7055922929 1.7160131271 0.0660781317 0 1.0648175815 0.505144272 -0.0069633388 0 -0.353899539 0.4747154311 -0.0837984186 0 -1.2582076025 -0.5034684357 -0.2502794595 0 -2.5531886675 -0.8181936597 -0.0881014928 0 -3.2699646267 -2.0431592844 -0.015448582 0 -4.6398266032 -2.0142876646 0.053651903 0 -5.3564976349 -0.7873825018 0.0171949521 0 -4.6936944333 0.4118870766 -0.0497961071 0 -3.2714366521 0.4863561432 -0.0509765346 0 -2.5438555607 1.6826709896 -0.0070633688 0 -1.1445787299 1.7366812882 -0.0468132086 0 -0.3878306073 2.9431912741 -0.0413609559 0 0.9822017899 2.9389682997 0.0296116905 0 2.788214231 1.7392917454 0.1310051319 0 1.6088809606 -0.4310722466 0.0169998304 0 -2.7165891049 -2.9739014232 0.0085368892 0 -5.1868655763 -2.9490414642 0.1153879756 0 -6.440623357 -0.8041709813 0.0310906337 0 -5.243436971 1.3458515932 -0.1218008419 0 -3.0915969111 2.614058382 0.0959540271 0 -0.9363367141 3.8778828013 -0.1133605545 0 1.5240724856 3.8780571478 0.046694698