Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90764/Gau-12667.inp" -scrdir="/home/scan-user-1/run/90764/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6734389.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) opt freq(vcd) scrf(cpcm,solvent=chloroform) Empiric alDispersion=GD3 integral=grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,75=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,75=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- rr stilbene jq411 VCD --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.90543 1.18842 0.84921 C -4.61347 0.56233 -0.17944 C -3.98413 -0.40899 -0.96338 C -2.65296 -0.74879 -0.72476 C -1.93722 -0.11953 0.30251 C -2.57432 0.84611 1.09184 C -0.50516 -0.44561 0.54671 C 0.50517 -0.44562 -0.54676 C 1.93723 -0.11953 -0.30253 C 2.57428 0.84628 -1.0917 C 3.90538 1.1886 -0.84904 C 4.61346 0.56235 0.17949 C 3.98417 -0.40913 0.96327 C 2.65301 -0.74895 0.72461 O 0. -1.67604 -0.00003 H -4.39027 1.93908 1.46633 H -5.65051 0.82518 -0.36553 H -4.53282 -0.90509 -1.75864 H -2.16061 -1.51312 -1.31782 H -2.02647 1.32969 1.8966 H -0.13046 -0.21546 1.54544 H 0.13049 -0.21546 -1.5455 H 2.02639 1.32998 -1.89637 H 4.39018 1.93939 -1.46602 H 5.65049 0.82521 0.36561 H 4.53289 -0.90535 1.75843 H 2.16069 -1.51339 1.31755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 estimate D2E/DX2 ! ! R2 R(1,6) 1.3957 estimate D2E/DX2 ! ! R3 R(1,16) 1.086 estimate D2E/DX2 ! ! R4 R(2,3) 1.3979 estimate D2E/DX2 ! ! R5 R(2,17) 1.0859 estimate D2E/DX2 ! ! R6 R(3,4) 1.3944 estimate D2E/DX2 ! ! R7 R(3,18) 1.0861 estimate D2E/DX2 ! ! R8 R(4,5) 1.4013 estimate D2E/DX2 ! ! R9 R(4,19) 1.0855 estimate D2E/DX2 ! ! R10 R(5,6) 1.4005 estimate D2E/DX2 ! ! R11 R(5,7) 1.4889 estimate D2E/DX2 ! ! R12 R(6,20) 1.087 estimate D2E/DX2 ! ! R13 R(7,8) 1.4888 estimate D2E/DX2 ! ! R14 R(7,15) 1.4381 estimate D2E/DX2 ! ! R15 R(7,21) 1.0913 estimate D2E/DX2 ! ! R16 R(8,9) 1.4889 estimate D2E/DX2 ! ! R17 R(8,15) 1.4381 estimate D2E/DX2 ! ! R18 R(8,22) 1.0913 estimate D2E/DX2 ! ! R19 R(9,10) 1.4005 estimate D2E/DX2 ! ! R20 R(9,14) 1.4013 estimate D2E/DX2 ! ! R21 R(10,11) 1.3957 estimate D2E/DX2 ! ! R22 R(10,23) 1.087 estimate D2E/DX2 ! ! R23 R(11,12) 1.3969 estimate D2E/DX2 ! ! R24 R(11,24) 1.086 estimate D2E/DX2 ! ! R25 R(12,13) 1.3979 estimate D2E/DX2 ! ! R26 R(12,25) 1.0859 estimate D2E/DX2 ! ! R27 R(13,14) 1.3944 estimate D2E/DX2 ! ! R28 R(13,26) 1.0861 estimate D2E/DX2 ! ! R29 R(14,27) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0988 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.1289 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.7715 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7481 estimate D2E/DX2 ! ! A5 A(1,2,17) 120.116 estimate D2E/DX2 ! ! A6 A(3,2,17) 120.135 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.2082 estimate D2E/DX2 ! ! A8 A(2,3,18) 120.0379 estimate D2E/DX2 ! ! A9 A(4,3,18) 119.7533 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.2405 estimate D2E/DX2 ! ! A11 A(3,4,19) 120.7361 estimate D2E/DX2 ! ! A12 A(5,4,19) 119.0158 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3703 estimate D2E/DX2 ! ! A14 A(4,5,7) 120.8758 estimate D2E/DX2 ! ! A15 A(6,5,7) 119.7435 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3312 estimate D2E/DX2 ! ! A17 A(1,6,20) 120.0179 estimate D2E/DX2 ! ! A18 A(5,6,20) 119.6509 estimate D2E/DX2 ! ! A19 A(5,7,8) 122.1592 estimate D2E/DX2 ! ! A20 A(5,7,15) 117.5745 estimate D2E/DX2 ! ! A21 A(5,7,21) 115.7331 estimate D2E/DX2 ! ! A22 A(8,7,21) 116.0522 estimate D2E/DX2 ! ! A23 A(15,7,21) 114.0658 estimate D2E/DX2 ! ! A24 A(7,8,9) 122.1579 estimate D2E/DX2 ! ! A25 A(7,8,22) 116.0528 estimate D2E/DX2 ! ! A26 A(9,8,15) 117.5748 estimate D2E/DX2 ! ! A27 A(9,8,22) 115.7328 estimate D2E/DX2 ! ! A28 A(15,8,22) 114.0664 estimate D2E/DX2 ! ! A29 A(8,9,10) 119.7437 estimate D2E/DX2 ! ! A30 A(8,9,14) 120.8755 estimate D2E/DX2 ! ! A31 A(10,9,14) 119.3703 estimate D2E/DX2 ! ! A32 A(9,10,11) 120.3311 estimate D2E/DX2 ! ! A33 A(9,10,23) 119.6509 estimate D2E/DX2 ! ! A34 A(11,10,23) 120.018 estimate D2E/DX2 ! ! A35 A(10,11,12) 120.0988 estimate D2E/DX2 ! ! A36 A(10,11,24) 119.7715 estimate D2E/DX2 ! ! A37 A(12,11,24) 120.1288 estimate D2E/DX2 ! ! A38 A(11,12,13) 119.7481 estimate D2E/DX2 ! ! A39 A(11,12,25) 120.1159 estimate D2E/DX2 ! ! A40 A(13,12,25) 120.1351 estimate D2E/DX2 ! ! A41 A(12,13,14) 120.2082 estimate D2E/DX2 ! ! A42 A(12,13,26) 120.0381 estimate D2E/DX2 ! ! A43 A(14,13,26) 119.7532 estimate D2E/DX2 ! ! A44 A(9,14,13) 120.2405 estimate D2E/DX2 ! ! A45 A(9,14,27) 119.0156 estimate D2E/DX2 ! ! A46 A(13,14,27) 120.7363 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0724 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 179.7194 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.5896 estimate D2E/DX2 ! ! D4 D(16,1,2,17) 0.0574 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.3912 estimate D2E/DX2 ! ! D6 D(2,1,6,20) -179.62 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.9455 estimate D2E/DX2 ! ! D8 D(16,1,6,20) 0.0432 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.2794 estimate D2E/DX2 ! ! D10 D(1,2,3,18) 179.4548 estimate D2E/DX2 ! ! D11 D(17,2,3,4) -179.9263 estimate D2E/DX2 ! ! D12 D(17,2,3,18) -0.1921 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0236 estimate D2E/DX2 ! ! D14 D(2,3,4,19) 179.0107 estimate D2E/DX2 ! ! D15 D(18,3,4,5) -179.7113 estimate D2E/DX2 ! ! D16 D(18,3,4,19) -0.7242 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.4355 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -178.3858 estimate D2E/DX2 ! ! D19 D(19,4,5,6) -178.569 estimate D2E/DX2 ! ! D20 D(19,4,5,7) 2.6098 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.6429 estimate D2E/DX2 ! ! D22 D(4,5,6,20) 179.3684 estimate D2E/DX2 ! ! D23 D(7,5,6,1) 178.192 estimate D2E/DX2 ! ! D24 D(7,5,6,20) -1.7968 estimate D2E/DX2 ! ! D25 D(4,5,7,8) 50.2139 estimate D2E/DX2 ! ! D26 D(4,5,7,15) -18.5963 estimate D2E/DX2 ! ! D27 D(4,5,7,21) -158.2714 estimate D2E/DX2 ! ! D28 D(6,5,7,8) -128.603 estimate D2E/DX2 ! ! D29 D(6,5,7,15) 162.5868 estimate D2E/DX2 ! ! D30 D(6,5,7,21) 22.9117 estimate D2E/DX2 ! ! D31 D(5,7,8,9) 150.0135 estimate D2E/DX2 ! ! D32 D(5,7,8,22) -1.4147 estimate D2E/DX2 ! ! D33 D(21,7,8,9) -1.4169 estimate D2E/DX2 ! ! D34 D(21,7,8,22) -152.8452 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -128.5911 estimate D2E/DX2 ! ! D36 D(7,8,9,14) 50.2252 estimate D2E/DX2 ! ! D37 D(15,8,9,10) 162.5978 estimate D2E/DX2 ! ! D38 D(15,8,9,14) -18.5859 estimate D2E/DX2 ! ! D39 D(22,8,9,10) 22.9216 estimate D2E/DX2 ! ! D40 D(22,8,9,14) -158.2621 estimate D2E/DX2 ! ! D41 D(8,9,10,11) 178.1916 estimate D2E/DX2 ! ! D42 D(8,9,10,23) -1.7974 estimate D2E/DX2 ! ! D43 D(14,9,10,11) -0.6426 estimate D2E/DX2 ! ! D44 D(14,9,10,23) 179.3684 estimate D2E/DX2 ! ! D45 D(8,9,14,13) -178.3854 estimate D2E/DX2 ! ! D46 D(8,9,14,27) 2.6094 estimate D2E/DX2 ! ! D47 D(10,9,14,13) 0.4352 estimate D2E/DX2 ! ! D48 D(10,9,14,27) -178.5699 estimate D2E/DX2 ! ! D49 D(9,10,11,12) 0.3911 estimate D2E/DX2 ! ! D50 D(9,10,11,24) -179.9455 estimate D2E/DX2 ! ! D51 D(23,10,11,12) -179.6199 estimate D2E/DX2 ! ! D52 D(23,10,11,24) 0.0434 estimate D2E/DX2 ! ! D53 D(10,11,12,13) 0.0723 estimate D2E/DX2 ! ! D54 D(10,11,12,25) 179.7195 estimate D2E/DX2 ! ! D55 D(24,11,12,13) -179.5898 estimate D2E/DX2 ! ! D56 D(24,11,12,25) 0.0574 estimate D2E/DX2 ! ! D57 D(11,12,13,14) -0.2792 estimate D2E/DX2 ! ! D58 D(11,12,13,26) 179.455 estimate D2E/DX2 ! ! D59 D(25,12,13,14) -179.9263 estimate D2E/DX2 ! ! D60 D(25,12,13,26) -0.1921 estimate D2E/DX2 ! ! D61 D(12,13,14,9) 0.0236 estimate D2E/DX2 ! ! D62 D(12,13,14,27) 179.0114 estimate D2E/DX2 ! ! D63 D(26,13,14,9) -179.7113 estimate D2E/DX2 ! ! D64 D(26,13,14,27) -0.7235 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 149 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.905429 1.188421 0.849213 2 6 0 -4.613468 0.562334 -0.179439 3 6 0 -3.984127 -0.408989 -0.963380 4 6 0 -2.652964 -0.748793 -0.724761 5 6 0 -1.937221 -0.119528 0.302509 6 6 0 -2.574322 0.846113 1.091838 7 6 0 -0.505158 -0.445609 0.546706 8 6 0 0.505168 -0.445621 -0.546757 9 6 0 1.937230 -0.119529 -0.302534 10 6 0 2.574279 0.846280 -1.091701 11 6 0 3.905375 1.188595 -0.849037 12 6 0 4.613457 0.562351 0.179492 13 6 0 3.984167 -0.409133 0.963271 14 6 0 2.653011 -0.748946 0.724612 15 8 0 0.000003 -1.676041 -0.000033 16 1 0 -4.390269 1.939083 1.466325 17 1 0 -5.650512 0.825180 -0.365527 18 1 0 -4.532816 -0.905087 -1.758638 19 1 0 -2.160615 -1.513122 -1.317820 20 1 0 -2.026467 1.329691 1.896596 21 1 0 -0.130461 -0.215464 1.545443 22 1 0 0.130487 -0.215462 -1.545499 23 1 0 2.026392 1.329979 -1.896365 24 1 0 4.390177 1.939387 -1.466022 25 1 0 5.650494 0.825206 0.365608 26 1 0 4.532886 -0.905351 1.758433 27 1 0 2.160694 -1.513389 1.317550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396936 0.000000 3 C 2.417314 1.397892 0.000000 4 C 2.792644 2.420745 1.394418 0.000000 5 C 2.425584 2.803481 2.424064 1.401266 0.000000 6 C 1.395667 2.419668 2.790475 2.418665 1.400500 7 C 3.784628 4.292021 3.792747 2.514283 1.488881 8 C 4.906342 5.229850 4.508734 3.177640 2.606310 9 C 6.097042 6.587240 5.965147 4.652325 3.921409 10 C 6.772800 7.250969 6.678687 5.477497 4.819776 11 C 7.993292 8.568037 8.050440 6.839644 6.096981 12 C 8.568075 9.233904 8.727434 7.438928 6.587221 13 C 8.050523 8.727477 8.197908 6.856845 5.965175 14 C 6.839741 7.438984 6.856857 5.500368 4.652372 15 O 4.917190 5.130948 4.290309 2.902284 2.503418 16 H 1.085997 2.157266 3.403213 3.878629 3.407314 17 H 2.157047 1.085899 2.158110 3.404664 3.889380 18 H 3.402540 2.157243 1.086098 2.151086 3.406251 19 H 3.877982 3.408800 2.161003 1.085507 2.148831 20 H 2.155798 3.404605 3.877487 3.403543 2.156227 21 H 4.087299 4.865957 4.602433 3.435300 2.195101 22 H 4.898382 4.997619 4.160092 2.950534 2.774843 23 H 6.537946 6.901076 6.326200 5.252649 4.758818 24 H 8.645308 9.198760 8.711859 7.575065 6.884969 25 H 9.575044 10.281785 9.803845 8.521373 7.646563 26 H 8.741609 9.463891 8.955119 7.604420 6.678287 27 H 6.657099 7.241469 6.646891 5.284595 4.445904 6 7 8 9 10 6 C 0.000000 7 C 2.499431 0.000000 8 C 3.719789 1.488765 0.000000 9 C 4.819838 2.606299 1.488886 0.000000 10 C 5.592489 3.719716 2.499438 1.400501 0.000000 11 C 6.772796 4.906274 3.784632 2.425582 1.395665 12 C 7.251004 5.229823 4.292026 2.803480 2.419668 13 C 6.678769 4.508758 3.792750 2.424064 2.790476 14 C 5.477598 3.177687 2.514282 1.401263 2.418664 15 O 3.765713 1.438080 1.438065 2.503415 3.765732 16 H 2.152321 4.650435 5.805568 6.885055 7.499510 17 H 3.404012 5.377894 6.288098 7.646586 8.256813 18 H 3.876547 4.663449 5.202023 6.678236 7.350027 19 H 3.397587 2.712301 2.973297 4.445812 5.295010 20 H 1.087027 2.699680 3.940924 4.758918 5.507310 21 H 2.702806 1.091256 2.198704 2.774810 3.923958 22 H 3.924090 2.198712 1.091258 2.195105 2.702841 23 H 5.507273 3.940819 2.699689 2.156228 1.087028 24 H 7.499476 5.805479 4.650442 3.407314 2.152321 25 H 8.256842 6.288070 5.377898 3.889379 3.404011 26 H 7.350128 5.202070 4.663450 3.406249 3.876547 27 H 5.295146 2.973402 2.712293 2.148826 3.397585 11 12 13 14 15 11 C 0.000000 12 C 1.396937 0.000000 13 C 2.417313 1.397890 0.000000 14 C 2.792642 2.420745 1.394420 0.000000 15 O 4.917202 5.130944 4.290288 2.902252 0.000000 16 H 8.645336 9.198827 8.711966 7.575185 5.873144 17 H 9.575011 10.281789 9.803891 8.521430 6.190154 18 H 8.741507 9.463828 8.955097 7.604408 4.922754 19 H 6.656971 7.241380 6.646842 5.284552 2.536016 20 H 6.537978 6.901148 6.326320 5.252789 4.091235 21 H 4.898254 4.997557 4.160120 2.950607 2.130446 22 H 4.087324 4.865964 4.602422 3.435278 2.130442 23 H 2.155797 3.404606 3.877488 3.403542 4.091269 24 H 1.085998 2.157266 3.403212 3.878628 5.873165 25 H 2.157048 1.085899 2.158110 3.404665 6.190152 26 H 3.402540 2.157243 1.086097 2.151088 4.922722 27 H 3.877980 3.408800 2.161006 1.085507 2.535955 16 17 18 19 20 16 H 0.000000 17 H 2.486900 0.000000 18 H 4.302326 2.486730 0.000000 19 H 4.963924 4.307424 2.488245 0.000000 20 H 2.478720 4.301794 4.963542 4.293257 0.000000 21 H 4.774337 5.933440 5.547365 3.742154 2.470962 22 H 5.843833 5.991262 4.718835 2.642898 4.346029 23 H 7.269954 7.844306 6.930923 5.094013 5.550876 24 H 9.257154 10.162086 9.369977 7.406393 7.269955 25 H 10.162147 11.324632 10.545432 8.325571 7.844371 26 H 9.370103 10.545498 9.724029 7.391595 6.931062 27 H 7.406539 8.325659 7.391620 5.061510 5.094184 21 22 23 24 25 21 H 0.000000 22 H 3.101938 0.000000 23 H 4.345854 2.471022 0.000000 24 H 5.843669 4.774374 2.478720 0.000000 25 H 5.991197 5.933447 4.301794 2.486899 0.000000 26 H 4.718910 5.547344 4.963543 4.302326 2.486732 27 H 2.643092 3.742112 4.293254 4.963923 4.307427 26 27 26 H 0.000000 27 H 2.488249 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.905429 -1.188421 0.849213 2 6 0 4.613468 -0.562334 -0.179439 3 6 0 3.984127 0.408989 -0.963380 4 6 0 2.652964 0.748793 -0.724761 5 6 0 1.937221 0.119528 0.302509 6 6 0 2.574322 -0.846113 1.091838 7 6 0 0.505158 0.445609 0.546706 8 6 0 -0.505168 0.445621 -0.546757 9 6 0 -1.937230 0.119529 -0.302534 10 6 0 -2.574279 -0.846280 -1.091701 11 6 0 -3.905375 -1.188595 -0.849037 12 6 0 -4.613457 -0.562351 0.179492 13 6 0 -3.984167 0.409133 0.963271 14 6 0 -2.653011 0.748946 0.724612 15 8 0 -0.000003 1.676041 -0.000033 16 1 0 4.390269 -1.939083 1.466325 17 1 0 5.650512 -0.825180 -0.365527 18 1 0 4.532816 0.905087 -1.758638 19 1 0 2.160615 1.513122 -1.317820 20 1 0 2.026467 -1.329691 1.896596 21 1 0 0.130461 0.215464 1.545443 22 1 0 -0.130487 0.215462 -1.545499 23 1 0 -2.026392 -1.329979 -1.896365 24 1 0 -4.390177 -1.939387 -1.466022 25 1 0 -5.650494 -0.825206 0.365608 26 1 0 -4.532886 0.905351 1.758433 27 1 0 -2.160694 1.513389 1.317550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263988 0.2576276 0.2540391 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8664667955 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8458402175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13585152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2124 387. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1394 1095. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.950488508 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17029 -10.25037 -10.25008 -10.20190 -10.20190 Alpha occ. eigenvalues -- -10.19406 -10.19406 -10.19328 -10.19328 -10.19307 Alpha occ. eigenvalues -- -10.19307 -10.19202 -10.19202 -10.19125 -10.19125 Alpha occ. eigenvalues -- -1.07993 -0.85812 -0.85658 -0.76550 -0.76532 Alpha occ. eigenvalues -- -0.74705 -0.74630 -0.67599 -0.65175 -0.61181 Alpha occ. eigenvalues -- -0.60549 -0.58689 -0.57604 -0.53003 -0.52105 Alpha occ. eigenvalues -- -0.48310 -0.47787 -0.45590 -0.45492 -0.43849 Alpha occ. eigenvalues -- -0.43660 -0.42084 -0.42076 -0.39814 -0.39716 Alpha occ. eigenvalues -- -0.38229 -0.36923 -0.35455 -0.34654 -0.34241 Alpha occ. eigenvalues -- -0.34227 -0.32809 -0.28670 -0.25631 -0.25448 Alpha occ. eigenvalues -- -0.25262 -0.23321 Alpha virt. eigenvalues -- -0.02361 -0.00580 -0.00503 0.00168 0.09829 Alpha virt. eigenvalues -- 0.10020 0.11065 0.11492 0.11632 0.13790 Alpha virt. eigenvalues -- 0.14995 0.16073 0.16258 0.16474 0.16945 Alpha virt. eigenvalues -- 0.17221 0.19081 0.19674 0.20893 0.21683 Alpha virt. eigenvalues -- 0.25111 0.26266 0.27366 0.30148 0.30267 Alpha virt. eigenvalues -- 0.31829 0.32370 0.33632 0.33644 0.36117 Alpha virt. eigenvalues -- 0.37414 0.45029 0.46928 0.49893 0.51726 Alpha virt. eigenvalues -- 0.53126 0.53207 0.53605 0.53991 0.54778 Alpha virt. eigenvalues -- 0.55554 0.56793 0.57927 0.58101 0.58825 Alpha virt. eigenvalues -- 0.59155 0.59178 0.59678 0.59896 0.60905 Alpha virt. eigenvalues -- 0.61043 0.61085 0.61635 0.61982 0.62937 Alpha virt. eigenvalues -- 0.64719 0.64771 0.65353 0.66267 0.67500 Alpha virt. eigenvalues -- 0.71038 0.75111 0.76395 0.80868 0.80876 Alpha virt. eigenvalues -- 0.81390 0.81521 0.81934 0.82103 0.82189 Alpha virt. eigenvalues -- 0.83503 0.84192 0.86580 0.86896 0.88060 Alpha virt. eigenvalues -- 0.88714 0.89204 0.90730 0.91628 0.93301 Alpha virt. eigenvalues -- 0.94537 0.94877 0.96215 0.98192 0.99360 Alpha virt. eigenvalues -- 1.01753 1.07009 1.08540 1.08911 1.09510 Alpha virt. eigenvalues -- 1.12185 1.14576 1.15663 1.16099 1.19379 Alpha virt. eigenvalues -- 1.20414 1.24053 1.25908 1.27365 1.27437 Alpha virt. eigenvalues -- 1.32692 1.34088 1.36472 1.39917 1.39941 Alpha virt. eigenvalues -- 1.40446 1.40990 1.41591 1.41748 1.42280 Alpha virt. eigenvalues -- 1.43392 1.44004 1.46529 1.46739 1.51493 Alpha virt. eigenvalues -- 1.53507 1.54542 1.63690 1.71261 1.71780 Alpha virt. eigenvalues -- 1.74913 1.75896 1.77540 1.79050 1.80519 Alpha virt. eigenvalues -- 1.84845 1.86730 1.87496 1.87771 1.89359 Alpha virt. eigenvalues -- 1.89667 1.92336 1.92551 1.94242 1.94645 Alpha virt. eigenvalues -- 1.96340 1.96957 1.97037 1.99252 1.99619 Alpha virt. eigenvalues -- 2.00531 2.02080 2.03526 2.06681 2.07508 Alpha virt. eigenvalues -- 2.07666 2.08585 2.14337 2.16161 2.19410 Alpha virt. eigenvalues -- 2.21959 2.25922 2.26537 2.28126 2.29645 Alpha virt. eigenvalues -- 2.30740 2.31227 2.31407 2.35311 2.36685 Alpha virt. eigenvalues -- 2.37541 2.38101 2.38178 2.40885 2.40998 Alpha virt. eigenvalues -- 2.41984 2.42024 2.43841 2.44415 2.44693 Alpha virt. eigenvalues -- 2.48346 2.49262 2.49677 2.50529 2.51934 Alpha virt. eigenvalues -- 2.51960 2.55181 2.57571 2.59634 2.59826 Alpha virt. eigenvalues -- 2.60250 2.62602 2.64962 2.65791 2.65912 Alpha virt. eigenvalues -- 2.68123 2.68893 2.74290 2.75794 2.76534 Alpha virt. eigenvalues -- 2.77682 2.78604 2.80470 2.84845 2.90327 Alpha virt. eigenvalues -- 2.92144 2.94432 2.99216 3.02694 3.05301 Alpha virt. eigenvalues -- 3.05443 3.06388 3.19153 3.19635 3.23804 Alpha virt. eigenvalues -- 3.23877 3.24861 3.25102 3.31616 3.32813 Alpha virt. eigenvalues -- 3.40494 3.42060 3.45341 3.47356 3.51004 Alpha virt. eigenvalues -- 3.51247 3.89445 3.89976 3.97743 4.12991 Alpha virt. eigenvalues -- 4.13076 4.15505 4.15673 4.16616 4.16926 Alpha virt. eigenvalues -- 4.33153 4.38993 4.43455 4.43660 4.52568 Alpha virt. eigenvalues -- 4.57884 4.84157 4.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843363 0.544567 -0.030167 -0.043278 -0.013825 0.506365 2 C 0.544567 4.825136 0.541040 -0.040919 -0.033712 -0.042269 3 C -0.030167 0.541040 4.845116 0.508768 -0.021837 -0.044286 4 C -0.043278 -0.040919 0.508768 4.951317 0.522563 -0.050528 5 C -0.013825 -0.033712 -0.021837 0.522563 4.728000 0.510177 6 C 0.506365 -0.042269 -0.044286 -0.050528 0.510177 4.959379 7 C 0.006147 0.000391 0.006229 -0.047612 0.347964 -0.052535 8 C -0.000167 0.000019 -0.000049 -0.007936 -0.027737 0.002187 9 C -0.000002 0.000000 0.000003 0.000461 0.001276 0.000021 10 C 0.000000 0.000000 0.000000 -0.000010 0.000021 -0.000001 11 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 14 C 0.000000 0.000000 0.000000 -0.000012 0.000461 -0.000010 15 O -0.000065 -0.000001 0.000501 -0.002297 -0.023981 0.002084 16 H 0.369637 -0.040425 0.004478 0.000829 0.003209 -0.036040 17 H -0.040703 0.372521 -0.040863 0.004634 0.000616 0.004758 18 H 0.004378 -0.040709 0.370690 -0.037763 0.003505 0.000942 19 H 0.000120 0.004596 -0.040675 0.364909 -0.041116 0.006851 20 H -0.042162 0.004694 0.000306 0.005838 -0.047435 0.372287 21 H -0.000020 0.000008 -0.000123 0.005941 -0.040712 -0.005601 22 H -0.000002 -0.000003 -0.000310 0.003819 0.000347 -0.000234 23 H 0.000000 0.000000 0.000000 -0.000003 0.000018 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000001 0.000100 -0.000006 7 8 9 10 11 12 1 C 0.006147 -0.000167 -0.000002 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006229 -0.000049 0.000003 0.000000 0.000000 0.000000 4 C -0.047612 -0.007936 0.000461 -0.000010 0.000000 0.000000 5 C 0.347964 -0.027737 0.001276 0.000021 -0.000002 0.000000 6 C -0.052535 0.002187 0.000021 -0.000001 0.000000 0.000000 7 C 5.017562 0.258696 -0.027740 0.002185 -0.000167 0.000019 8 C 0.258696 5.017551 0.347968 -0.052537 0.006147 0.000391 9 C -0.027740 0.347968 4.728021 0.510170 -0.013824 -0.033712 10 C 0.002185 -0.052537 0.510170 4.959374 0.506369 -0.042269 11 C -0.000167 0.006147 -0.013824 0.506369 4.843361 0.544565 12 C 0.000019 0.000391 -0.033712 -0.042269 0.544565 4.825137 13 C -0.000049 0.006229 -0.021838 -0.044286 -0.030167 0.541042 14 C -0.007935 -0.047612 0.522569 -0.050524 -0.043279 -0.040918 15 O 0.117223 0.117220 -0.023978 0.002084 -0.000065 -0.000001 16 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.016599 0.001671 0.000100 -0.000006 0.000000 0.000000 20 H -0.008559 0.000203 0.000018 -0.000001 0.000000 0.000000 21 H 0.373263 -0.030801 0.000348 -0.000234 -0.000002 -0.000003 22 H -0.030799 0.373262 -0.040713 -0.005600 -0.000020 0.000008 23 H 0.000203 -0.008558 -0.047437 0.372288 -0.042162 0.004694 24 H 0.000001 -0.000167 0.003209 -0.036041 0.369637 -0.040425 25 H 0.000000 0.000006 0.000616 0.004758 -0.040703 0.372520 26 H 0.000002 -0.000187 0.003505 0.000942 0.004378 -0.040709 27 H 0.001670 -0.016599 -0.041116 0.006851 0.000120 0.004596 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000065 0.369637 -0.040703 0.004378 2 C 0.000000 0.000000 -0.000001 -0.040425 0.372521 -0.040709 3 C 0.000000 0.000000 0.000501 0.004478 -0.040863 0.370690 4 C 0.000000 -0.000012 -0.002297 0.000829 0.004634 -0.037763 5 C 0.000003 0.000461 -0.023981 0.003209 0.000616 0.003505 6 C 0.000000 -0.000010 0.002084 -0.036040 0.004758 0.000942 7 C -0.000049 -0.007935 0.117223 -0.000167 0.000006 -0.000187 8 C 0.006229 -0.047612 0.117220 0.000001 0.000000 0.000002 9 C -0.021838 0.522569 -0.023978 0.000000 0.000000 0.000000 10 C -0.044286 -0.050524 0.002084 0.000000 0.000000 0.000000 11 C -0.030167 -0.043279 -0.000065 0.000000 0.000000 0.000000 12 C 0.541042 -0.040918 -0.000001 0.000000 0.000000 0.000000 13 C 4.845120 0.508764 0.000501 0.000000 0.000000 0.000000 14 C 0.508764 4.951310 -0.002299 0.000000 0.000000 0.000000 15 O 0.000501 -0.002299 8.342262 0.000000 0.000000 0.000002 16 H 0.000000 0.000000 0.000000 0.608328 -0.005769 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005769 0.611027 -0.005784 18 H 0.000000 0.000000 0.000002 -0.000180 -0.005784 0.609011 19 H 0.000000 -0.000001 0.013525 0.000016 -0.000161 -0.005231 20 H 0.000000 -0.000003 0.000031 -0.005588 -0.000171 0.000017 21 H -0.000310 0.003819 -0.032421 -0.000004 0.000000 0.000002 22 H -0.000123 0.005941 -0.032423 0.000000 0.000000 0.000001 23 H 0.000306 0.005838 0.000031 0.000000 0.000000 0.000000 24 H 0.004478 0.000829 0.000000 0.000000 0.000000 0.000000 25 H -0.040863 0.004634 0.000000 0.000000 0.000000 0.000000 26 H 0.370690 -0.037764 0.000002 0.000000 0.000000 0.000000 27 H -0.040675 0.364909 0.013528 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000120 -0.042162 -0.000020 -0.000002 0.000000 0.000000 2 C 0.004596 0.004694 0.000008 -0.000003 0.000000 0.000000 3 C -0.040675 0.000306 -0.000123 -0.000310 0.000000 0.000000 4 C 0.364909 0.005838 0.005941 0.003819 -0.000003 0.000000 5 C -0.041116 -0.047435 -0.040712 0.000347 0.000018 0.000000 6 C 0.006851 0.372287 -0.005601 -0.000234 -0.000001 0.000000 7 C -0.016599 -0.008559 0.373263 -0.030799 0.000203 0.000001 8 C 0.001671 0.000203 -0.030801 0.373262 -0.008558 -0.000167 9 C 0.000100 0.000018 0.000348 -0.040713 -0.047437 0.003209 10 C -0.000006 -0.000001 -0.000234 -0.005600 0.372288 -0.036041 11 C 0.000000 0.000000 -0.000002 -0.000020 -0.042162 0.369637 12 C 0.000000 0.000000 -0.000003 0.000008 0.004694 -0.040425 13 C 0.000000 0.000000 -0.000310 -0.000123 0.000306 0.004478 14 C -0.000001 -0.000003 0.003819 0.005941 0.005838 0.000829 15 O 0.013525 0.000031 -0.032421 -0.032423 0.000031 0.000000 16 H 0.000016 -0.005588 -0.000004 0.000000 0.000000 0.000000 17 H -0.000161 -0.000171 0.000000 0.000000 0.000000 0.000000 18 H -0.005231 0.000017 0.000002 0.000001 0.000000 0.000000 19 H 0.605962 -0.000147 0.000302 -0.000377 -0.000001 0.000000 20 H -0.000147 0.615764 0.005808 -0.000008 0.000000 0.000000 21 H 0.000302 0.005808 0.604242 0.002079 -0.000008 0.000000 22 H -0.000377 -0.000008 0.002079 0.604243 0.005807 -0.000004 23 H -0.000001 0.000000 -0.000008 0.005807 0.615766 -0.005588 24 H 0.000000 0.000000 0.000000 -0.000004 -0.005588 0.608329 25 H 0.000000 0.000000 0.000000 0.000000 -0.000171 -0.005769 26 H 0.000000 0.000000 0.000001 0.000002 0.000017 -0.000180 27 H -0.000002 -0.000001 -0.000377 0.000302 -0.000147 0.000016 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000100 6 C 0.000000 0.000000 -0.000006 7 C 0.000000 0.000002 0.001670 8 C 0.000006 -0.000187 -0.016599 9 C 0.000616 0.003505 -0.041116 10 C 0.004758 0.000942 0.006851 11 C -0.040703 0.004378 0.000120 12 C 0.372520 -0.040709 0.004596 13 C -0.040863 0.370690 -0.040675 14 C 0.004634 -0.037764 0.364909 15 O 0.000000 0.000002 0.013528 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000002 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000001 -0.000377 22 H 0.000000 0.000002 0.000302 23 H -0.000171 0.000017 -0.000147 24 H -0.005769 -0.000180 0.000016 25 H 0.611028 -0.005784 -0.000161 26 H -0.005784 0.609012 -0.005231 27 H -0.000161 -0.005231 0.605962 Mulliken charges: 1 1 C -0.104185 2 C -0.094933 3 C -0.098821 4 C -0.138720 5 C 0.132099 6 C -0.133540 7 C 0.060786 8 C 0.060798 9 C 0.132076 10 C -0.133534 11 C -0.104186 12 C -0.094934 13 C -0.098821 14 C -0.138717 15 O -0.491461 16 H 0.101673 17 H 0.099889 18 H 0.101306 19 H 0.106264 20 H 0.099113 21 H 0.114804 22 H 0.114804 23 H 0.099112 24 H 0.101672 25 H 0.099889 26 H 0.101305 27 H 0.106263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002513 2 C 0.004956 3 C 0.002485 4 C -0.032457 5 C 0.132099 6 C -0.034427 7 C 0.175590 8 C 0.175603 9 C 0.132076 10 C -0.034422 11 C -0.002514 12 C 0.004955 13 C 0.002485 14 C -0.032454 15 O -0.491461 Electronic spatial extent (au): = 4308.3548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -2.1660 Z= 0.0000 Tot= 2.1660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2286 YY= -89.3161 ZZ= -80.8904 XY= -0.0002 XZ= -2.3397 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2498 YY= -7.8377 ZZ= 0.5879 XY= -0.0002 XZ= -2.3397 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= -2.9654 ZZZ= 0.0000 XYY= -0.0043 XXY= -20.2618 XXZ= 0.0024 XZZ= 0.0044 YZZ= 1.3162 YYZ= -0.0002 XYZ= -22.3197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4527.2635 YYYY= -482.4516 ZZZZ= -419.9318 XXXY= -0.0075 XXXZ= -106.3721 YYYX= 0.0047 YYYZ= 0.0049 ZZZX= -7.5770 ZZZY= -0.0044 XXYY= -896.4258 XXZZ= -886.4609 YYZZ= -132.4198 XXYZ= -0.0004 YYXZ= 16.0909 ZZXY= -0.0031 N-N= 8.618458402175D+02 E-N=-3.152874782474D+03 KE= 6.100345977247D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002709 -0.000007325 0.000004233 2 6 0.000011845 0.000040763 0.000020213 3 6 -0.000025545 -0.000005773 -0.000023673 4 6 0.000019526 0.000006343 -0.000013546 5 6 -0.000037512 -0.000023874 -0.000028735 6 6 0.000022317 -0.000002428 -0.000003023 7 6 0.000093072 -0.000049335 -0.000015868 8 6 -0.000090490 -0.000043859 0.000014156 9 6 0.000035744 -0.000023998 0.000027650 10 6 -0.000023250 -0.000003344 0.000002153 11 6 0.000004011 -0.000006883 -0.000004187 12 6 -0.000011571 0.000041455 -0.000020679 13 6 0.000024362 -0.000006318 0.000023523 14 6 -0.000018233 0.000006474 0.000015160 15 8 -0.000001109 -0.000014396 0.000001124 16 1 -0.000002631 -0.000002570 -0.000005273 17 1 0.000002342 0.000000788 -0.000002553 18 1 0.000007704 0.000001713 -0.000002280 19 1 -0.000000957 -0.000007021 0.000060066 20 1 -0.000020291 0.000001028 -0.000006072 21 1 -0.000012060 0.000052599 0.000021769 22 1 0.000011834 0.000052704 -0.000020842 23 1 0.000020311 0.000000999 0.000006297 24 1 0.000002360 -0.000002876 0.000005496 25 1 -0.000002498 0.000000639 0.000002595 26 1 -0.000007507 0.000001687 0.000002448 27 1 0.000000936 -0.000007193 -0.000060152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093072 RMS 0.000025305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058807 RMS 0.000018313 Search for a local minimum. Step number 1 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00913 0.00913 0.01611 0.01611 0.02085 Eigenvalues --- 0.02085 0.02111 0.02111 0.02118 0.02118 Eigenvalues --- 0.02123 0.02123 0.02130 0.02130 0.02133 Eigenvalues --- 0.02133 0.02138 0.02138 0.02144 0.02144 Eigenvalues --- 0.02608 0.02901 0.03798 0.14437 0.14812 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16320 0.18526 0.21349 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23477 0.23477 0.24995 Eigenvalues --- 0.24995 0.30908 0.31484 0.33572 0.33572 Eigenvalues --- 0.34668 0.34668 0.35158 0.35158 0.35268 Eigenvalues --- 0.35268 0.35279 0.35279 0.35291 0.35291 Eigenvalues --- 0.35337 0.35337 0.38737 0.41755 0.41755 Eigenvalues --- 0.41880 0.41880 0.45636 0.45637 0.45774 Eigenvalues --- 0.45774 0.46146 0.46146 0.46465 0.46465 RFO step: Lambda=-1.22805292D-06 EMin= 9.12960278D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00314446 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63983 -0.00002 0.00000 -0.00004 -0.00004 2.63979 R2 2.63743 -0.00001 0.00000 -0.00002 -0.00002 2.63741 R3 2.05224 0.00000 0.00000 -0.00001 -0.00001 2.05223 R4 2.64163 0.00002 0.00000 0.00005 0.00005 2.64169 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63507 0.00002 0.00000 0.00005 0.00005 2.63512 R7 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05242 R8 2.64801 -0.00004 0.00000 -0.00008 -0.00008 2.64793 R9 2.05131 -0.00003 0.00000 -0.00008 -0.00008 2.05123 R10 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R11 2.81358 0.00002 0.00000 0.00007 0.00007 2.81365 R12 2.05418 -0.00001 0.00000 -0.00004 -0.00004 2.05414 R13 2.81336 -0.00006 0.00000 -0.00022 -0.00022 2.81314 R14 2.71758 0.00002 0.00000 0.00007 0.00007 2.71765 R15 2.06218 0.00003 0.00000 0.00008 0.00008 2.06225 R16 2.81359 0.00002 0.00000 0.00007 0.00007 2.81366 R17 2.71755 0.00002 0.00000 0.00008 0.00008 2.71763 R18 2.06218 0.00003 0.00000 0.00008 0.00008 2.06225 R19 2.64656 0.00000 0.00000 -0.00001 -0.00001 2.64656 R20 2.64800 -0.00003 0.00000 -0.00008 -0.00008 2.64793 R21 2.63743 -0.00001 0.00000 -0.00001 -0.00001 2.63741 R22 2.05418 -0.00001 0.00000 -0.00004 -0.00004 2.05414 R23 2.63983 -0.00002 0.00000 -0.00004 -0.00004 2.63979 R24 2.05224 0.00000 0.00000 -0.00001 -0.00001 2.05223 R25 2.64163 0.00002 0.00000 0.00005 0.00005 2.64168 R26 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05205 R27 2.63507 0.00002 0.00000 0.00005 0.00005 2.63512 R28 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05242 R29 2.05131 -0.00003 0.00000 -0.00008 -0.00008 2.05123 A1 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A2 2.09664 -0.00001 0.00000 -0.00003 -0.00003 2.09662 A3 2.09041 0.00000 0.00000 0.00003 0.00003 2.09044 A4 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A5 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A6 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A7 2.09803 -0.00001 0.00000 -0.00005 -0.00005 2.09798 A8 2.09506 0.00001 0.00000 0.00006 0.00006 2.09512 A9 2.09009 0.00000 0.00000 -0.00001 -0.00001 2.09008 A10 2.09859 0.00000 0.00000 0.00003 0.00003 2.09862 A11 2.10724 0.00003 0.00000 0.00018 0.00018 2.10742 A12 2.07722 -0.00003 0.00000 -0.00021 -0.00021 2.07701 A13 2.08340 0.00000 0.00000 0.00000 0.00000 2.08340 A14 2.10968 0.00001 0.00000 0.00003 0.00003 2.10971 A15 2.08992 -0.00001 0.00000 -0.00005 -0.00005 2.08987 A16 2.10018 0.00000 0.00000 0.00001 0.00001 2.10019 A17 2.09471 -0.00002 0.00000 -0.00010 -0.00010 2.09460 A18 2.08830 0.00001 0.00000 0.00009 0.00009 2.08840 A19 2.13208 -0.00004 0.00000 -0.00034 -0.00034 2.13174 A20 2.05206 -0.00001 0.00000 0.00024 0.00024 2.05230 A21 2.01992 0.00000 0.00000 -0.00008 -0.00008 2.01985 A22 2.02549 0.00002 0.00000 -0.00021 -0.00021 2.02529 A23 1.99082 0.00003 0.00000 0.00063 0.00063 1.99145 A24 2.13206 -0.00004 0.00000 -0.00033 -0.00033 2.13172 A25 2.02550 0.00002 0.00000 -0.00021 -0.00021 2.02529 A26 2.05207 0.00000 0.00000 0.00024 0.00024 2.05231 A27 2.01992 0.00000 0.00000 -0.00008 -0.00008 2.01984 A28 1.99083 0.00003 0.00000 0.00063 0.00063 1.99146 A29 2.08992 -0.00001 0.00000 -0.00005 -0.00005 2.08987 A30 2.10968 0.00001 0.00000 0.00004 0.00004 2.10971 A31 2.08341 0.00000 0.00000 0.00000 0.00000 2.08340 A32 2.10017 0.00000 0.00000 0.00001 0.00001 2.10018 A33 2.08830 0.00001 0.00000 0.00009 0.00009 2.08840 A34 2.09471 -0.00002 0.00000 -0.00010 -0.00010 2.09461 A35 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A36 2.09041 0.00000 0.00000 0.00003 0.00003 2.09044 A37 2.09664 0.00000 0.00000 -0.00003 -0.00003 2.09661 A38 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A39 2.09642 0.00000 0.00000 0.00000 0.00000 2.09641 A40 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A41 2.09803 -0.00001 0.00000 -0.00005 -0.00005 2.09798 A42 2.09506 0.00001 0.00000 0.00006 0.00006 2.09512 A43 2.09009 0.00000 0.00000 -0.00001 -0.00001 2.09008 A44 2.09859 0.00000 0.00000 0.00002 0.00002 2.09862 A45 2.07721 -0.00003 0.00000 -0.00021 -0.00021 2.07700 A46 2.10725 0.00003 0.00000 0.00018 0.00018 2.10742 D1 0.00126 0.00001 0.00000 0.00051 0.00051 0.00178 D2 3.13670 0.00000 0.00000 0.00021 0.00021 3.13690 D3 -3.13443 0.00000 0.00000 0.00017 0.00017 -3.13426 D4 0.00100 0.00000 0.00000 -0.00014 -0.00014 0.00087 D5 0.00683 0.00000 0.00000 -0.00009 -0.00009 0.00674 D6 -3.13496 -0.00001 0.00000 -0.00053 -0.00053 -3.13549 D7 -3.14064 0.00001 0.00000 0.00025 0.00025 -3.14039 D8 0.00075 0.00000 0.00000 -0.00018 -0.00018 0.00057 D9 -0.00488 -0.00001 0.00000 -0.00038 -0.00038 -0.00526 D10 3.13208 -0.00001 0.00000 -0.00035 -0.00035 3.13172 D11 -3.14031 0.00000 0.00000 -0.00008 -0.00008 -3.14038 D12 -0.00335 0.00000 0.00000 -0.00005 -0.00005 -0.00340 D13 0.00041 0.00000 0.00000 -0.00017 -0.00017 0.00024 D14 3.12433 -0.00001 0.00000 -0.00053 -0.00053 3.12380 D15 -3.13655 0.00000 0.00000 -0.00020 -0.00020 -3.13676 D16 -0.01264 -0.00001 0.00000 -0.00056 -0.00056 -0.01320 D17 0.00760 0.00001 0.00000 0.00059 0.00059 0.00820 D18 -3.11342 0.00003 0.00000 0.00141 0.00141 -3.11200 D19 -3.11662 0.00002 0.00000 0.00094 0.00094 -3.11568 D20 0.04555 0.00003 0.00000 0.00176 0.00176 0.04731 D21 -0.01122 -0.00001 0.00000 -0.00047 -0.00047 -0.01169 D22 3.13057 0.00000 0.00000 -0.00003 -0.00003 3.13054 D23 3.11004 -0.00002 0.00000 -0.00127 -0.00127 3.10876 D24 -0.03136 -0.00002 0.00000 -0.00084 -0.00084 -0.03220 D25 0.87640 0.00003 0.00000 0.00196 0.00196 0.87836 D26 -0.32457 0.00002 0.00000 0.00187 0.00187 -0.32270 D27 -2.76236 -0.00001 0.00000 0.00054 0.00054 -2.76182 D28 -2.24455 0.00004 0.00000 0.00278 0.00278 -2.24176 D29 2.83767 0.00003 0.00000 0.00269 0.00269 2.84037 D30 0.39988 0.00000 0.00000 0.00136 0.00136 0.40124 D31 2.61823 -0.00004 0.00000 -0.00098 -0.00098 2.61725 D32 -0.02469 0.00000 0.00000 0.00040 0.00040 -0.02429 D33 -0.02473 0.00001 0.00000 0.00041 0.00041 -0.02432 D34 -2.66765 0.00005 0.00000 0.00179 0.00179 -2.66586 D35 -2.24434 0.00004 0.00000 0.00272 0.00272 -2.24161 D36 0.87659 0.00003 0.00000 0.00191 0.00191 0.87850 D37 2.83787 0.00003 0.00000 0.00264 0.00264 2.84051 D38 -0.32439 0.00002 0.00000 0.00183 0.00183 -0.32256 D39 0.40006 0.00000 0.00000 0.00131 0.00131 0.40137 D40 -2.76219 -0.00001 0.00000 0.00050 0.00050 -2.76170 D41 3.11003 -0.00002 0.00000 -0.00127 -0.00127 3.10876 D42 -0.03137 -0.00001 0.00000 -0.00083 -0.00083 -0.03220 D43 -0.01121 -0.00001 0.00000 -0.00047 -0.00047 -0.01168 D44 3.13057 0.00000 0.00000 -0.00003 -0.00003 3.13054 D45 -3.11341 0.00003 0.00000 0.00141 0.00141 -3.11200 D46 0.04554 0.00003 0.00000 0.00176 0.00176 0.04730 D47 0.00760 0.00001 0.00000 0.00060 0.00060 0.00819 D48 -3.11663 0.00002 0.00000 0.00094 0.00094 -3.11569 D49 0.00683 0.00000 0.00000 -0.00009 -0.00009 0.00674 D50 -3.14064 0.00001 0.00000 0.00025 0.00025 -3.14039 D51 -3.13496 -0.00001 0.00000 -0.00053 -0.00053 -3.13548 D52 0.00076 0.00000 0.00000 -0.00018 -0.00018 0.00057 D53 0.00126 0.00001 0.00000 0.00052 0.00052 0.00178 D54 3.13670 0.00000 0.00000 0.00021 0.00021 3.13690 D55 -3.13443 0.00000 0.00000 0.00017 0.00017 -3.13426 D56 0.00100 0.00000 0.00000 -0.00014 -0.00014 0.00087 D57 -0.00487 -0.00001 0.00000 -0.00039 -0.00039 -0.00526 D58 3.13208 -0.00001 0.00000 -0.00036 -0.00036 3.13172 D59 -3.14031 0.00000 0.00000 -0.00008 -0.00008 -3.14038 D60 -0.00335 0.00000 0.00000 -0.00005 -0.00005 -0.00340 D61 0.00041 0.00000 0.00000 -0.00017 -0.00017 0.00024 D62 3.12434 -0.00001 0.00000 -0.00053 -0.00053 3.12381 D63 -3.13655 0.00000 0.00000 -0.00020 -0.00020 -3.13676 D64 -0.01263 -0.00001 0.00000 -0.00056 -0.00056 -0.01319 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009418 0.001800 NO RMS Displacement 0.003145 0.001200 NO Predicted change in Energy=-6.139745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.902992 1.191094 0.847132 2 6 0 -4.611905 0.564406 -0.180522 3 6 0 -3.984230 -0.409729 -0.962355 4 6 0 -2.653665 -0.751358 -0.722850 5 6 0 -1.936863 -0.121031 0.302973 6 6 0 -2.572476 0.847054 1.090501 7 6 0 -0.504868 -0.447792 0.546894 8 6 0 0.504876 -0.447777 -0.546947 9 6 0 1.936869 -0.121015 -0.302995 10 6 0 2.572439 0.847225 -1.090368 11 6 0 3.902948 1.191264 -0.846961 12 6 0 4.611897 0.564422 0.180576 13 6 0 3.984263 -0.409865 0.962252 14 6 0 2.653704 -0.751493 0.722710 15 8 0 0.000004 -1.678292 -0.000055 16 1 0 -4.386624 1.943811 1.462679 17 1 0 -5.648441 0.828748 -0.367308 18 1 0 -4.533681 -0.906556 -1.756624 19 1 0 -2.162593 -1.518106 -1.313763 20 1 0 -2.023891 1.331522 1.894197 21 1 0 -0.129641 -0.216779 1.545277 22 1 0 0.129660 -0.216714 -1.545323 23 1 0 2.023826 1.331813 -1.893973 24 1 0 4.386548 1.944101 -1.462385 25 1 0 5.648427 0.828763 0.367389 26 1 0 4.533741 -0.906810 1.756429 27 1 0 2.162658 -1.518349 1.313504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396914 0.000000 3 C 2.417329 1.397920 0.000000 4 C 2.792630 2.420756 1.394444 0.000000 5 C 2.425582 2.803470 2.424069 1.401225 0.000000 6 C 1.395659 2.419641 2.790478 2.418627 1.400498 7 C 3.784619 4.292020 3.792788 2.514306 1.488919 8 C 4.904963 5.228789 4.508446 3.177969 2.605996 9 C 6.094949 6.585685 5.964690 4.652592 3.920841 10 C 6.767818 7.247249 6.677292 5.477472 4.817959 11 C 7.987656 8.563867 8.048855 6.839470 6.094904 12 C 8.563898 9.230868 8.726320 7.438807 6.585672 13 C 8.048921 8.726354 8.197621 6.856988 5.964714 14 C 6.839546 7.438850 6.856997 5.500710 4.652630 15 O 4.917773 5.131469 4.290617 2.902344 2.503666 16 H 1.085992 2.157225 3.403213 3.878610 3.407318 17 H 2.157024 1.085897 2.158125 3.404677 3.889366 18 H 3.402566 2.157301 1.086093 2.151101 3.406237 19 H 3.877915 3.408845 2.161099 1.085464 2.148629 20 H 2.155710 3.404519 3.877470 3.403519 2.156265 21 H 4.087504 4.866141 4.602532 3.435240 2.195117 22 H 4.895717 4.995525 4.159470 2.951136 2.774143 23 H 6.531511 6.896213 6.324367 5.252623 4.756510 24 H 8.638134 9.193415 8.709791 7.574761 6.882353 25 H 9.570322 10.278352 9.802559 8.521159 7.644795 26 H 8.741081 9.463567 8.955149 7.604590 6.678226 27 H 6.659632 7.243252 6.647767 5.285072 4.447442 6 7 8 9 10 6 C 0.000000 7 C 2.499428 0.000000 8 C 3.718591 1.488647 0.000000 9 C 4.818006 2.605988 1.488923 0.000000 10 C 5.588054 3.718537 2.499431 1.400498 0.000000 11 C 6.767818 4.904913 3.784621 2.425580 1.395658 12 C 7.247279 5.228771 4.292022 2.803469 2.419641 13 C 6.677359 4.508465 3.792790 2.424069 2.790479 14 C 5.477552 3.178006 2.514306 1.401223 2.418627 15 O 3.766211 1.438117 1.438107 2.503663 3.766224 16 H 2.152330 4.650426 5.803883 6.882418 7.493271 17 H 3.403983 5.377887 6.286899 7.644810 8.252638 18 H 3.876544 4.663474 5.202004 6.678183 7.349598 19 H 3.397421 2.712134 2.974727 4.447370 5.297662 20 H 1.087006 2.699744 3.939512 4.756589 5.501675 21 H 2.702962 1.091297 2.198493 2.774120 3.921730 22 H 3.921825 2.198498 1.091298 2.195118 2.702984 23 H 5.501643 3.939432 2.699747 2.156266 1.087006 24 H 7.493247 5.803818 4.650428 3.407318 2.152330 25 H 8.252665 6.286880 5.377889 3.889365 3.403983 26 H 7.349682 5.202043 4.663476 3.406236 3.876545 27 H 5.297769 2.974807 2.712129 2.148626 3.397420 11 12 13 14 15 11 C 0.000000 12 C 1.396916 0.000000 13 C 2.417329 1.397918 0.000000 14 C 2.792630 2.420756 1.394446 0.000000 15 O 4.917781 5.131466 4.290602 2.902321 0.000000 16 H 8.638157 9.193469 8.709878 7.574855 5.873817 17 H 9.570293 10.278355 9.802596 8.521204 6.190724 18 H 8.740997 9.463515 8.955131 7.604580 4.922947 19 H 6.659532 7.243182 6.647728 5.285038 2.535412 20 H 6.531542 6.896276 6.324466 5.252735 4.091861 21 H 4.895627 4.995484 4.159496 2.951194 2.130934 22 H 4.087519 4.866143 4.602522 3.435223 2.130932 23 H 2.155710 3.404520 3.877471 3.403519 4.091884 24 H 1.085993 2.157225 3.403213 3.878610 5.873832 25 H 2.157024 1.085897 2.158125 3.404678 6.190721 26 H 3.402566 2.157301 1.086093 2.151102 4.922925 27 H 3.877915 3.408846 2.161102 1.085464 2.535368 16 17 18 19 20 16 H 0.000000 17 H 2.486845 0.000000 18 H 4.302340 2.486799 0.000000 19 H 4.963850 4.307509 2.488408 0.000000 20 H 2.478631 4.301692 4.963521 4.293091 0.000000 21 H 4.774607 5.933655 5.547423 3.741718 2.471268 22 H 5.840613 5.988920 4.718821 2.646065 4.343399 23 H 7.261923 7.838843 6.930372 5.097527 5.543848 24 H 9.247948 10.155994 9.369274 7.409467 7.261929 25 H 10.156045 11.320734 10.545051 8.327431 7.838901 26 H 9.369378 10.545105 9.724180 7.391931 6.930487 27 H 7.409582 8.327500 7.391950 5.060665 5.097663 21 22 23 24 25 21 H 0.000000 22 H 3.101458 0.000000 23 H 4.343271 2.471307 0.000000 24 H 5.840496 4.774630 2.478632 0.000000 25 H 5.988878 5.933657 4.301692 2.486844 0.000000 26 H 4.718883 5.547407 4.963522 4.302340 2.486800 27 H 2.646212 3.741687 4.293089 4.963850 4.307512 26 27 26 H 0.000000 27 H 2.488412 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.902819 -1.191382 0.847911 2 6 0 4.611941 -0.564682 -0.179592 3 6 0 3.984425 0.409463 -0.961540 4 6 0 2.653812 0.751090 -0.722302 5 6 0 1.936802 0.120752 0.303369 6 6 0 2.572254 -0.847343 1.091014 7 6 0 0.504757 0.447511 0.547003 8 6 0 -0.504764 0.447511 -0.547043 9 6 0 -1.936807 0.120747 -0.303386 10 6 0 -2.572219 -0.847483 -1.090900 11 6 0 -3.902777 -1.191524 -0.847767 12 6 0 -4.611934 -0.564693 0.179634 13 6 0 -3.984458 0.409583 0.961450 14 6 0 -2.653850 0.751213 0.722181 15 8 0 -0.000003 1.678019 -0.000034 16 1 0 4.386325 -1.944106 1.463547 17 1 0 5.648515 -0.829022 -0.366170 18 1 0 4.534038 0.906299 -1.755692 19 1 0 2.162861 1.517846 -1.313305 20 1 0 2.023505 -1.331821 1.894593 21 1 0 0.129328 0.216486 1.545307 22 1 0 -0.129346 0.216459 -1.545346 23 1 0 -2.023443 -1.332062 -1.894399 24 1 0 -4.386252 -1.944353 -1.463298 25 1 0 -5.648503 -0.829036 0.366234 26 1 0 -4.534096 0.906520 1.755521 27 1 0 -2.162923 1.518062 1.313084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9241702 0.2578093 0.2540954 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8991152146 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8784871099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000093 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 2116 377. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1828 269. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950489198 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009252 0.000004358 -0.000004111 2 6 -0.000001944 -0.000009279 0.000001470 3 6 -0.000011811 0.000003653 0.000002286 4 6 -0.000010268 -0.000007857 0.000001215 5 6 -0.000012390 -0.000019765 -0.000019609 6 6 0.000021366 0.000023157 -0.000010481 7 6 0.000047935 0.000004645 0.000042598 8 6 -0.000046293 0.000008171 -0.000043090 9 6 0.000011544 -0.000020010 0.000018863 10 6 -0.000021546 0.000022557 0.000010276 11 6 -0.000008702 0.000004350 0.000004422 12 6 0.000001895 -0.000008882 -0.000001999 13 6 0.000011134 0.000003258 -0.000002193 14 6 0.000010844 -0.000007458 -0.000000513 15 8 -0.000000762 0.000064762 0.000000498 16 1 -0.000001949 -0.000003179 0.000001714 17 1 0.000000584 0.000002334 -0.000005142 18 1 0.000002048 0.000000894 -0.000001125 19 1 0.000012883 0.000000347 0.000005857 20 1 -0.000004953 -0.000001690 0.000006166 21 1 -0.000016759 -0.000031483 0.000016599 22 1 0.000016401 -0.000031507 -0.000016266 23 1 0.000004976 -0.000001673 -0.000006129 24 1 0.000001920 -0.000003193 -0.000001740 25 1 -0.000000589 0.000002287 0.000005195 26 1 -0.000002006 0.000000944 0.000001128 27 1 -0.000012808 0.000000259 -0.000005886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064762 RMS 0.000016164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034143 RMS 0.000009219 Search for a local minimum. Step number 2 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.90D-07 DEPred=-6.14D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.66D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00606 0.00913 0.01581 0.01611 0.02051 Eigenvalues --- 0.02085 0.02111 0.02116 0.02118 0.02119 Eigenvalues --- 0.02123 0.02128 0.02130 0.02133 0.02133 Eigenvalues --- 0.02136 0.02138 0.02141 0.02144 0.02172 Eigenvalues --- 0.02903 0.03291 0.03895 0.14432 0.14729 Eigenvalues --- 0.15719 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16322 0.18535 0.21348 0.21979 0.22000 Eigenvalues --- 0.22000 0.22018 0.23477 0.23528 0.24970 Eigenvalues --- 0.24994 0.31134 0.31481 0.33572 0.33611 Eigenvalues --- 0.34664 0.34668 0.35158 0.35171 0.35267 Eigenvalues --- 0.35268 0.35279 0.35279 0.35291 0.35291 Eigenvalues --- 0.35337 0.35393 0.39004 0.41737 0.41755 Eigenvalues --- 0.41880 0.41904 0.45636 0.45664 0.45773 Eigenvalues --- 0.45774 0.46146 0.46238 0.46456 0.46465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.56898671D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18141 -0.18141 Iteration 1 RMS(Cart)= 0.00199367 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63979 0.00001 -0.00001 0.00002 0.00001 2.63979 R2 2.63741 0.00000 0.00000 0.00000 -0.00001 2.63741 R3 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R4 2.64169 0.00000 0.00001 -0.00001 0.00000 2.64169 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63512 0.00000 0.00001 0.00002 0.00002 2.63514 R7 2.05242 0.00000 0.00000 0.00000 -0.00001 2.05241 R8 2.64793 0.00000 -0.00001 -0.00002 -0.00003 2.64790 R9 2.05123 0.00000 -0.00001 0.00000 -0.00001 2.05122 R10 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R11 2.81365 0.00000 0.00001 0.00000 0.00001 2.81366 R12 2.05414 0.00000 -0.00001 0.00000 0.00000 2.05414 R13 2.81314 0.00001 -0.00004 0.00008 0.00004 2.81317 R14 2.71765 -0.00003 0.00001 -0.00011 -0.00009 2.71755 R15 2.06225 0.00000 0.00001 0.00001 0.00003 2.06228 R16 2.81366 0.00000 0.00001 0.00000 0.00001 2.81366 R17 2.71763 -0.00003 0.00001 -0.00010 -0.00009 2.71754 R18 2.06225 0.00000 0.00001 0.00001 0.00003 2.06228 R19 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R20 2.64793 0.00000 -0.00001 -0.00001 -0.00003 2.64790 R21 2.63741 0.00000 0.00000 0.00000 -0.00001 2.63741 R22 2.05414 0.00000 -0.00001 0.00000 0.00000 2.05414 R23 2.63979 0.00001 -0.00001 0.00002 0.00001 2.63980 R24 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R25 2.64168 0.00000 0.00001 0.00000 0.00000 2.64169 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63512 0.00000 0.00001 0.00001 0.00002 2.63514 R28 2.05242 0.00000 0.00000 0.00000 -0.00001 2.05241 R29 2.05123 0.00000 -0.00001 0.00000 -0.00001 2.05122 A1 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A2 2.09662 0.00000 -0.00001 -0.00002 -0.00002 2.09659 A3 2.09044 0.00000 0.00001 0.00000 0.00000 2.09044 A4 2.09001 0.00000 0.00000 0.00001 0.00001 2.09003 A5 2.09642 0.00000 0.00000 0.00001 0.00001 2.09642 A6 2.09674 0.00000 0.00000 -0.00002 -0.00002 2.09672 A7 2.09798 0.00000 -0.00001 -0.00002 -0.00003 2.09794 A8 2.09512 0.00000 0.00001 0.00002 0.00003 2.09515 A9 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A10 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A11 2.10742 0.00001 0.00003 0.00012 0.00015 2.10757 A12 2.07701 -0.00001 -0.00004 -0.00012 -0.00015 2.07685 A13 2.08340 0.00001 0.00000 0.00004 0.00004 2.08344 A14 2.10971 0.00000 0.00001 0.00001 0.00001 2.10973 A15 2.08987 -0.00001 -0.00001 -0.00005 -0.00006 2.08981 A16 2.10019 -0.00001 0.00000 -0.00005 -0.00004 2.10014 A17 2.09460 0.00000 -0.00002 -0.00002 -0.00003 2.09457 A18 2.08840 0.00001 0.00002 0.00006 0.00008 2.08847 A19 2.13174 -0.00003 -0.00006 -0.00021 -0.00027 2.13147 A20 2.05230 -0.00001 0.00004 -0.00005 0.00000 2.05230 A21 2.01985 0.00000 -0.00001 0.00001 0.00000 2.01984 A22 2.02529 0.00003 -0.00004 0.00036 0.00032 2.02561 A23 1.99145 0.00001 0.00011 -0.00016 -0.00005 1.99141 A24 2.13172 -0.00003 -0.00006 -0.00020 -0.00026 2.13146 A25 2.02529 0.00003 -0.00004 0.00036 0.00032 2.02561 A26 2.05231 -0.00001 0.00004 -0.00005 -0.00001 2.05230 A27 2.01984 0.00000 -0.00001 0.00001 0.00000 2.01984 A28 1.99146 0.00001 0.00011 -0.00017 -0.00005 1.99141 A29 2.08987 -0.00001 -0.00001 -0.00005 -0.00006 2.08981 A30 2.10971 0.00000 0.00001 0.00001 0.00001 2.10973 A31 2.08340 0.00001 0.00000 0.00004 0.00004 2.08344 A32 2.10018 -0.00001 0.00000 -0.00005 -0.00004 2.10014 A33 2.08840 0.00001 0.00002 0.00006 0.00008 2.08847 A34 2.09461 0.00000 -0.00002 -0.00002 -0.00003 2.09457 A35 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A36 2.09044 0.00000 0.00001 0.00000 0.00000 2.09044 A37 2.09661 0.00000 -0.00001 -0.00002 -0.00002 2.09659 A38 2.09001 0.00000 0.00000 0.00001 0.00001 2.09003 A39 2.09641 0.00000 0.00000 0.00001 0.00001 2.09642 A40 2.09674 0.00000 0.00000 -0.00002 -0.00002 2.09672 A41 2.09798 0.00000 -0.00001 -0.00002 -0.00003 2.09794 A42 2.09512 0.00000 0.00001 0.00002 0.00003 2.09515 A43 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A44 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A45 2.07700 -0.00001 -0.00004 -0.00012 -0.00015 2.07685 A46 2.10742 0.00001 0.00003 0.00012 0.00015 2.10757 D1 0.00178 0.00000 0.00009 -0.00002 0.00008 0.00186 D2 3.13690 0.00000 0.00004 0.00011 0.00014 3.13705 D3 -3.13426 0.00000 0.00003 0.00010 0.00013 -3.13413 D4 0.00087 0.00000 -0.00002 0.00022 0.00019 0.00106 D5 0.00674 0.00000 -0.00002 -0.00003 -0.00005 0.00669 D6 -3.13549 0.00000 -0.00010 0.00015 0.00005 -3.13543 D7 -3.14039 0.00000 0.00005 -0.00014 -0.00010 -3.14049 D8 0.00057 0.00000 -0.00003 0.00004 0.00000 0.00058 D9 -0.00526 0.00000 -0.00007 0.00001 -0.00005 -0.00532 D10 3.13172 0.00000 -0.00006 0.00009 0.00003 3.13175 D11 -3.14038 0.00000 -0.00001 -0.00011 -0.00012 -3.14051 D12 -0.00340 0.00000 -0.00001 -0.00003 -0.00004 -0.00344 D13 0.00024 0.00000 -0.00003 0.00003 0.00000 0.00024 D14 3.12380 0.00000 -0.00010 0.00002 -0.00008 3.12372 D15 -3.13676 0.00000 -0.00004 -0.00004 -0.00008 -3.13684 D16 -0.01320 0.00000 -0.00010 -0.00006 -0.00016 -0.01336 D17 0.00820 0.00000 0.00011 -0.00008 0.00003 0.00822 D18 -3.11200 0.00000 0.00026 0.00022 0.00047 -3.11153 D19 -3.11568 0.00000 0.00017 -0.00006 0.00011 -3.11557 D20 0.04731 0.00000 0.00032 0.00023 0.00055 0.04786 D21 -0.01169 0.00000 -0.00008 0.00008 0.00000 -0.01169 D22 3.13054 0.00000 -0.00001 -0.00010 -0.00011 3.13043 D23 3.10876 0.00000 -0.00023 -0.00021 -0.00044 3.10832 D24 -0.03220 -0.00001 -0.00015 -0.00039 -0.00055 -0.03275 D25 0.87836 -0.00001 0.00036 0.00113 0.00148 0.87984 D26 -0.32270 0.00002 0.00034 0.00126 0.00160 -0.32109 D27 -2.76182 0.00001 0.00010 0.00160 0.00170 -2.76012 D28 -2.24176 0.00000 0.00050 0.00143 0.00193 -2.23983 D29 2.84037 0.00002 0.00049 0.00156 0.00205 2.84242 D30 0.40124 0.00002 0.00025 0.00190 0.00214 0.40339 D31 2.61725 0.00000 -0.00018 -0.00002 -0.00020 2.61705 D32 -0.02429 -0.00001 0.00007 -0.00041 -0.00034 -0.02463 D33 -0.02432 -0.00001 0.00007 -0.00040 -0.00033 -0.02465 D34 -2.66586 -0.00002 0.00033 -0.00079 -0.00047 -2.66633 D35 -2.24161 0.00000 0.00049 0.00137 0.00187 -2.23975 D36 0.87850 -0.00001 0.00035 0.00108 0.00142 0.87993 D37 2.84051 0.00002 0.00048 0.00151 0.00199 2.84250 D38 -0.32256 0.00002 0.00033 0.00122 0.00155 -0.32101 D39 0.40137 0.00002 0.00024 0.00185 0.00209 0.40346 D40 -2.76170 0.00001 0.00009 0.00156 0.00165 -2.76005 D41 3.10876 0.00000 -0.00023 -0.00021 -0.00044 3.10832 D42 -0.03220 -0.00001 -0.00015 -0.00039 -0.00054 -0.03275 D43 -0.01168 0.00000 -0.00008 0.00008 -0.00001 -0.01169 D44 3.13054 0.00000 -0.00001 -0.00010 -0.00011 3.13043 D45 -3.11200 0.00000 0.00026 0.00021 0.00047 -3.11153 D46 0.04730 0.00000 0.00032 0.00023 0.00055 0.04785 D47 0.00819 0.00000 0.00011 -0.00008 0.00003 0.00822 D48 -3.11569 0.00000 0.00017 -0.00006 0.00011 -3.11558 D49 0.00674 0.00000 -0.00002 -0.00003 -0.00005 0.00669 D50 -3.14039 0.00000 0.00005 -0.00014 -0.00010 -3.14049 D51 -3.13548 0.00000 -0.00010 0.00015 0.00005 -3.13543 D52 0.00057 0.00000 -0.00003 0.00004 0.00000 0.00058 D53 0.00178 0.00000 0.00009 -0.00002 0.00008 0.00185 D54 3.13690 0.00000 0.00004 0.00010 0.00014 3.13705 D55 -3.13426 0.00000 0.00003 0.00010 0.00013 -3.13413 D56 0.00087 0.00000 -0.00002 0.00022 0.00019 0.00106 D57 -0.00526 0.00000 -0.00007 0.00002 -0.00006 -0.00531 D58 3.13172 0.00000 -0.00006 0.00009 0.00003 3.13175 D59 -3.14038 0.00000 -0.00001 -0.00011 -0.00012 -3.14050 D60 -0.00340 0.00000 -0.00001 -0.00003 -0.00004 -0.00344 D61 0.00024 0.00000 -0.00003 0.00003 0.00000 0.00024 D62 3.12381 0.00000 -0.00010 0.00001 -0.00008 3.12373 D63 -3.13676 0.00000 -0.00004 -0.00004 -0.00008 -3.13684 D64 -0.01319 0.00000 -0.00010 -0.00006 -0.00017 -0.01335 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005705 0.001800 NO RMS Displacement 0.001994 0.001200 NO Predicted change in Energy=-1.642628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901762 1.192853 0.845552 2 6 0 -4.611279 0.565062 -0.181018 3 6 0 -3.984453 -0.410800 -0.961382 4 6 0 -2.654086 -0.752992 -0.721512 5 6 0 -1.936688 -0.121523 0.303170 6 6 0 -2.571452 0.848278 1.089269 7 6 0 -0.504720 -0.448468 0.547041 8 6 0 0.504726 -0.448423 -0.547101 9 6 0 1.936692 -0.121488 -0.303193 10 6 0 2.571426 0.848454 -1.089143 11 6 0 3.901731 1.193018 -0.845384 12 6 0 4.611273 0.565076 0.181078 13 6 0 3.984476 -0.410924 0.961291 14 6 0 2.654112 -0.753107 0.721380 15 8 0 0.000005 -1.678892 -0.000084 16 1 0 -4.384802 1.946830 1.460018 17 1 0 -5.647619 0.829930 -0.368145 18 1 0 -4.534351 -0.908471 -1.754809 19 1 0 -2.163536 -1.521077 -1.311110 20 1 0 -2.022465 1.333607 1.892169 21 1 0 -0.129493 -0.217729 1.545503 22 1 0 0.129505 -0.217597 -1.545545 23 1 0 2.022420 1.333901 -1.891958 24 1 0 4.384749 1.947105 -1.459733 25 1 0 5.647610 0.829936 0.368236 26 1 0 4.534393 -0.908711 1.754633 27 1 0 2.163581 -1.521292 1.310862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396919 0.000000 3 C 2.417344 1.397921 0.000000 4 C 2.792616 2.420745 1.394457 0.000000 5 C 2.425547 2.803440 2.424070 1.401209 0.000000 6 C 1.395656 2.419656 2.790523 2.418641 1.400497 7 C 3.784566 4.291985 3.792796 2.514306 1.488925 8 C 4.904122 5.228258 4.508412 3.178250 2.605826 9 C 6.093821 6.584998 5.964635 4.652852 3.920555 10 C 6.764896 7.245430 6.676945 5.477751 4.816896 11 C 7.984596 8.561954 8.048453 6.839666 6.093795 12 C 8.561973 9.229657 8.726056 7.438911 6.584992 13 C 8.048493 8.726077 8.197591 6.857065 5.964651 14 C 6.839712 7.438938 6.857070 5.500809 4.652875 15 O 4.917907 5.131472 4.290461 2.902059 2.503626 16 H 1.085991 2.157215 3.403215 3.878594 3.407293 17 H 2.157033 1.085897 2.158116 3.404667 3.889337 18 H 3.402589 2.157321 1.086090 2.151110 3.406232 19 H 3.877891 3.408890 2.161195 1.085458 2.148514 20 H 2.155684 3.404515 3.877513 3.403552 2.156311 21 H 4.087748 4.866214 4.602441 3.435030 2.195131 22 H 4.894674 4.994950 4.159715 2.951958 2.774190 23 H 6.527617 6.893793 6.323960 5.253072 4.755142 24 H 8.634205 9.190956 8.709283 7.575004 6.880960 25 H 9.568178 10.276995 9.802242 8.521230 7.644022 26 H 8.741379 9.463724 8.955188 7.604588 6.678420 27 H 6.661192 7.244122 6.647903 5.284954 4.448258 6 7 8 9 10 6 C 0.000000 7 C 2.499388 0.000000 8 C 3.717797 1.488667 0.000000 9 C 4.816924 2.605822 1.488927 0.000000 10 C 5.585220 3.717765 2.499389 1.400497 0.000000 11 C 6.764897 4.904094 3.784566 2.425547 1.395655 12 C 7.245450 5.228248 4.291986 2.803439 2.419657 13 C 6.676987 4.508425 3.792797 2.424069 2.790524 14 C 5.477800 3.178273 2.514306 1.401208 2.418642 15 O 3.766387 1.438067 1.438062 2.503625 3.766395 16 H 2.152327 4.650378 5.802866 6.880998 7.489577 17 H 3.403998 5.377851 6.286300 7.644030 8.250630 18 H 3.876586 4.663480 5.202164 6.678393 7.349964 19 H 3.397361 2.711989 2.975554 4.448215 5.299416 20 H 1.087004 2.699761 3.938574 4.755191 5.497948 21 H 2.703273 1.091312 2.198737 2.774177 3.920851 22 H 3.920906 2.198741 1.091313 2.195131 2.703284 23 H 5.497927 3.938526 2.699761 2.156311 1.087004 24 H 7.489563 5.802828 4.650379 3.407292 2.152326 25 H 8.250648 6.286290 5.377852 3.889336 3.403998 26 H 7.350017 5.202188 4.663481 3.406232 3.876587 27 H 5.299481 2.975602 2.711987 2.148512 3.397360 11 12 13 14 15 11 C 0.000000 12 C 1.396920 0.000000 13 C 2.417344 1.397921 0.000000 14 C 2.792616 2.420745 1.394458 0.000000 15 O 4.917912 5.131471 4.290453 2.902046 0.000000 16 H 8.634219 9.190990 8.709337 7.575062 5.874036 17 H 9.568160 10.276997 9.802264 8.521257 6.190745 18 H 8.741327 9.463690 8.955176 7.604582 4.922702 19 H 6.661132 7.244080 6.647879 5.284934 2.534681 20 H 6.527638 6.893834 6.324023 5.253141 4.092207 21 H 4.894621 4.994927 4.159732 2.951994 2.130870 22 H 4.087756 4.866215 4.602435 3.435020 2.130869 23 H 2.155685 3.404516 3.877513 3.403553 4.092220 24 H 1.085991 2.157215 3.403215 3.878595 5.874044 25 H 2.157034 1.085897 2.158115 3.404667 6.190744 26 H 3.402589 2.157320 1.086090 2.151111 4.922690 27 H 3.877891 3.408891 2.161197 1.085458 2.534655 16 17 18 19 20 16 H 0.000000 17 H 2.486836 0.000000 18 H 4.302350 2.486813 0.000000 19 H 4.963824 4.307581 2.488558 0.000000 20 H 2.478595 4.301680 4.963560 4.293031 0.000000 21 H 4.774964 5.933747 5.547248 3.741161 2.471874 22 H 5.839274 5.988218 4.719391 2.648029 4.342244 23 H 7.256991 7.836166 6.930966 5.100050 5.539017 24 H 9.242833 10.153229 9.369724 7.411505 7.256997 25 H 10.153262 11.319207 10.545222 8.328353 7.836204 26 H 9.369789 10.545256 9.724109 7.391619 6.931038 27 H 7.411575 8.328395 7.391630 5.059514 5.100132 21 22 23 24 25 21 H 0.000000 22 H 3.101880 0.000000 23 H 4.342168 2.471896 0.000000 24 H 5.839206 4.774976 2.478596 0.000000 25 H 5.988195 5.933748 4.301681 2.486836 0.000000 26 H 4.719430 5.547238 4.963561 4.302350 2.486813 27 H 2.648117 3.741143 4.293030 4.963825 4.307583 26 27 26 H 0.000000 27 H 2.488561 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.901491 -1.193224 0.846749 2 6 0 4.611335 -0.565399 -0.179575 3 6 0 3.984759 0.410491 -0.960103 4 6 0 2.654316 0.752678 -0.720643 5 6 0 1.936592 0.121176 0.303790 6 6 0 2.571105 -0.848654 1.090057 7 6 0 0.504548 0.448115 0.547219 8 6 0 -0.504552 0.448110 -0.547243 9 6 0 -1.936595 0.121170 -0.303799 10 6 0 -2.571083 -0.848743 -1.089984 11 6 0 -3.901466 -1.193313 -0.846658 12 6 0 -4.611331 -0.565404 0.179600 13 6 0 -3.984779 0.410568 0.960045 14 6 0 -2.654339 0.752755 0.720568 15 8 0 -0.000001 1.678559 -0.000024 16 1 0 4.384335 -1.947223 1.461342 17 1 0 5.647734 -0.830263 -0.366383 18 1 0 4.534909 0.908188 -1.753339 19 1 0 2.163955 1.520784 -1.310370 20 1 0 2.021863 -1.334010 1.892766 21 1 0 0.129004 0.217343 1.545554 22 1 0 -0.129015 0.217317 -1.545576 23 1 0 -2.021823 -1.334164 -1.892642 24 1 0 -4.384290 -1.947377 -1.461186 25 1 0 -5.647728 -0.830268 0.366421 26 1 0 -4.534946 0.908328 1.753230 27 1 0 -2.163993 1.520919 1.310231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234464 0.2579046 0.2541082 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.9203141539 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8996858243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000052 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 2126 1959. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 2050 2024. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950489396 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004052 0.000000302 0.000000479 2 6 -0.000002474 -0.000012334 -0.000009293 3 6 0.000000807 0.000008327 0.000007871 4 6 -0.000011197 -0.000013680 0.000010468 5 6 -0.000007497 0.000003826 -0.000019041 6 6 0.000001501 0.000014067 -0.000004205 7 6 0.000003741 -0.000007878 0.000026931 8 6 -0.000002989 -0.000006259 -0.000027007 9 6 0.000007202 0.000003707 0.000018644 10 6 -0.000001383 0.000013730 0.000004210 11 6 -0.000003950 0.000000170 -0.000000264 12 6 0.000002373 -0.000012140 0.000009007 13 6 -0.000001002 0.000008065 -0.000007706 14 6 0.000011261 -0.000013284 -0.000010312 15 8 -0.000000327 0.000026498 0.000000203 16 1 -0.000000987 0.000001181 -0.000000089 17 1 -0.000000445 0.000000511 -0.000000809 18 1 -0.000001570 -0.000001256 0.000000361 19 1 0.000007133 0.000004734 -0.000010890 20 1 0.000002903 -0.000000199 0.000001473 21 1 0.000002373 -0.000011576 -0.000009089 22 1 -0.000002657 -0.000011522 0.000009187 23 1 -0.000002893 -0.000000171 -0.000001508 24 1 0.000001016 0.000001239 0.000000013 25 1 0.000000480 0.000000506 0.000000844 26 1 0.000001545 -0.000001214 -0.000000398 27 1 -0.000007016 0.000004649 0.000010918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027007 RMS 0.000008620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012242 RMS 0.000004265 Search for a local minimum. Step number 3 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-07 DEPred=-1.64D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.52D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00347 0.00913 0.01611 0.01656 0.02085 Eigenvalues --- 0.02105 0.02111 0.02118 0.02118 0.02122 Eigenvalues --- 0.02123 0.02130 0.02131 0.02133 0.02134 Eigenvalues --- 0.02138 0.02140 0.02144 0.02144 0.02568 Eigenvalues --- 0.02902 0.03267 0.03977 0.14433 0.15075 Eigenvalues --- 0.15890 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16086 Eigenvalues --- 0.16325 0.18702 0.21347 0.22000 0.22000 Eigenvalues --- 0.22008 0.22045 0.23477 0.23494 0.24946 Eigenvalues --- 0.24994 0.31153 0.31479 0.33572 0.33706 Eigenvalues --- 0.34668 0.34848 0.35158 0.35178 0.35268 Eigenvalues --- 0.35269 0.35279 0.35282 0.35291 0.35291 Eigenvalues --- 0.35337 0.35483 0.38870 0.41755 0.41801 Eigenvalues --- 0.41880 0.41993 0.45636 0.45705 0.45774 Eigenvalues --- 0.45775 0.46146 0.46279 0.46461 0.46465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.17704537D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37441 -0.36181 -0.01260 Iteration 1 RMS(Cart)= 0.00165229 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63979 0.00001 0.00000 0.00001 0.00001 2.63981 R2 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R3 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R4 2.64169 -0.00001 0.00000 -0.00002 -0.00002 2.64167 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63514 0.00000 0.00001 0.00000 0.00001 2.63515 R7 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R8 2.64790 0.00000 -0.00001 0.00000 -0.00001 2.64789 R9 2.05122 0.00001 -0.00001 0.00001 0.00001 2.05122 R10 2.64656 0.00000 0.00000 0.00001 0.00001 2.64657 R11 2.81366 0.00001 0.00001 0.00005 0.00006 2.81372 R12 2.05414 0.00000 0.00000 0.00001 0.00000 2.05414 R13 2.81317 0.00000 0.00001 -0.00001 0.00000 2.81318 R14 2.71755 -0.00001 -0.00003 -0.00003 -0.00006 2.71749 R15 2.06228 -0.00001 0.00001 -0.00003 -0.00002 2.06226 R16 2.81366 0.00001 0.00000 0.00005 0.00006 2.81372 R17 2.71754 -0.00001 -0.00003 -0.00002 -0.00005 2.71749 R18 2.06228 -0.00001 0.00001 -0.00003 -0.00002 2.06226 R19 2.64656 0.00000 0.00000 0.00001 0.00001 2.64657 R20 2.64790 0.00000 -0.00001 0.00000 -0.00001 2.64789 R21 2.63741 0.00000 0.00000 0.00000 0.00000 2.63741 R22 2.05414 0.00000 0.00000 0.00001 0.00000 2.05414 R23 2.63980 0.00001 0.00000 0.00001 0.00001 2.63981 R24 2.05223 0.00000 0.00000 0.00001 0.00000 2.05223 R25 2.64169 -0.00001 0.00000 -0.00002 -0.00002 2.64167 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63514 0.00000 0.00001 0.00000 0.00001 2.63515 R28 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R29 2.05122 0.00001 -0.00001 0.00001 0.00001 2.05122 A1 2.09614 0.00000 0.00001 0.00000 0.00001 2.09615 A2 2.09659 0.00000 -0.00001 0.00000 -0.00001 2.09658 A3 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A4 2.09003 0.00000 0.00001 0.00000 0.00000 2.09003 A5 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A6 2.09672 0.00000 -0.00001 0.00001 0.00000 2.09672 A7 2.09794 0.00000 -0.00001 0.00001 0.00000 2.09794 A8 2.09515 0.00000 0.00001 -0.00001 0.00000 2.09515 A9 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A10 2.09862 0.00000 0.00000 -0.00001 -0.00001 2.09861 A11 2.10757 0.00000 0.00006 0.00002 0.00008 2.10765 A12 2.07685 0.00000 -0.00006 0.00000 -0.00007 2.07679 A13 2.08344 0.00000 0.00002 0.00001 0.00002 2.08346 A14 2.10973 0.00000 0.00000 0.00002 0.00002 2.10975 A15 2.08981 0.00000 -0.00002 -0.00002 -0.00004 2.08977 A16 2.10014 0.00000 -0.00002 -0.00001 -0.00002 2.10012 A17 2.09457 0.00000 -0.00001 0.00002 0.00000 2.09457 A18 2.08847 0.00000 0.00003 -0.00001 0.00002 2.08849 A19 2.13147 0.00000 -0.00010 -0.00002 -0.00012 2.13135 A20 2.05230 0.00000 0.00000 -0.00002 -0.00002 2.05228 A21 2.01984 0.00001 0.00000 0.00007 0.00007 2.01991 A22 2.02561 -0.00001 0.00012 -0.00010 0.00001 2.02562 A23 1.99141 0.00000 -0.00001 0.00004 0.00003 1.99144 A24 2.13146 0.00000 -0.00010 -0.00001 -0.00012 2.13135 A25 2.02561 -0.00001 0.00012 -0.00011 0.00001 2.02563 A26 2.05230 0.00000 0.00000 -0.00002 -0.00002 2.05228 A27 2.01984 0.00001 0.00000 0.00008 0.00007 2.01991 A28 1.99141 0.00000 -0.00001 0.00004 0.00003 1.99144 A29 2.08981 0.00000 -0.00002 -0.00002 -0.00004 2.08976 A30 2.10973 0.00000 0.00001 0.00002 0.00002 2.10975 A31 2.08344 0.00000 0.00001 0.00001 0.00002 2.08347 A32 2.10014 0.00000 -0.00002 -0.00001 -0.00002 2.10012 A33 2.08847 0.00000 0.00003 -0.00001 0.00002 2.08849 A34 2.09457 0.00000 -0.00001 0.00002 0.00000 2.09457 A35 2.09614 0.00000 0.00001 0.00000 0.00001 2.09615 A36 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A37 2.09659 0.00000 -0.00001 0.00000 -0.00001 2.09658 A38 2.09003 0.00000 0.00001 0.00000 0.00000 2.09003 A39 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A40 2.09672 0.00000 -0.00001 0.00001 0.00000 2.09672 A41 2.09794 0.00000 -0.00001 0.00001 0.00000 2.09795 A42 2.09515 0.00000 0.00001 -0.00001 0.00000 2.09515 A43 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A44 2.09862 0.00000 0.00000 -0.00001 -0.00001 2.09861 A45 2.07685 0.00000 -0.00006 0.00000 -0.00006 2.07679 A46 2.10757 0.00000 0.00006 0.00002 0.00007 2.10765 D1 0.00186 0.00000 0.00004 -0.00008 -0.00004 0.00181 D2 3.13705 0.00000 0.00006 -0.00003 0.00003 3.13708 D3 -3.13413 0.00000 0.00005 -0.00005 0.00000 -3.13413 D4 0.00106 0.00000 0.00007 0.00000 0.00007 0.00113 D5 0.00669 0.00000 -0.00002 0.00001 -0.00001 0.00668 D6 -3.13543 0.00000 0.00001 0.00008 0.00010 -3.13534 D7 -3.14049 0.00000 -0.00003 -0.00002 -0.00005 -3.14054 D8 0.00058 0.00000 0.00000 0.00006 0.00005 0.00063 D9 -0.00532 0.00000 -0.00003 0.00006 0.00003 -0.00528 D10 3.13175 0.00000 0.00001 0.00004 0.00004 3.13179 D11 -3.14051 0.00000 -0.00005 0.00001 -0.00004 -3.14054 D12 -0.00344 0.00000 -0.00002 -0.00001 -0.00003 -0.00347 D13 0.00024 0.00000 0.00000 0.00003 0.00003 0.00027 D14 3.12372 0.00000 -0.00004 0.00017 0.00013 3.12385 D15 -3.13684 0.00000 -0.00003 0.00005 0.00002 -3.13682 D16 -0.01336 0.00000 -0.00007 0.00019 0.00013 -0.01323 D17 0.00822 0.00000 0.00002 -0.00010 -0.00008 0.00814 D18 -3.11153 -0.00001 0.00019 -0.00027 -0.00008 -3.11161 D19 -3.11557 -0.00001 0.00005 -0.00024 -0.00019 -3.11576 D20 0.04786 -0.00001 0.00023 -0.00041 -0.00019 0.04767 D21 -0.01169 0.00000 -0.00001 0.00008 0.00007 -0.01162 D22 3.13043 0.00000 -0.00004 0.00000 -0.00004 3.13040 D23 3.10832 0.00001 -0.00018 0.00026 0.00007 3.10839 D24 -0.03275 0.00000 -0.00021 0.00018 -0.00004 -0.03278 D25 0.87984 0.00000 0.00058 0.00094 0.00152 0.88136 D26 -0.32109 0.00001 0.00062 0.00096 0.00158 -0.31951 D27 -2.76012 0.00001 0.00064 0.00081 0.00145 -2.75867 D28 -2.23983 0.00000 0.00076 0.00076 0.00152 -2.23831 D29 2.84242 0.00001 0.00080 0.00078 0.00158 2.84400 D30 0.40339 0.00000 0.00082 0.00063 0.00145 0.40484 D31 2.61705 0.00001 -0.00009 0.00005 -0.00004 2.61701 D32 -0.02463 0.00000 -0.00012 0.00013 0.00000 -0.02463 D33 -0.02465 0.00000 -0.00012 0.00013 0.00001 -0.02463 D34 -2.66633 0.00000 -0.00015 0.00021 0.00006 -2.66627 D35 -2.23975 0.00000 0.00073 0.00073 0.00147 -2.23828 D36 0.87993 0.00000 0.00056 0.00091 0.00147 0.88139 D37 2.84250 0.00001 0.00078 0.00075 0.00153 2.84403 D38 -0.32101 0.00001 0.00060 0.00093 0.00153 -0.31948 D39 0.40346 0.00000 0.00080 0.00061 0.00141 0.40487 D40 -2.76005 0.00001 0.00062 0.00078 0.00141 -2.75864 D41 3.10832 0.00001 -0.00018 0.00026 0.00007 3.10839 D42 -0.03275 0.00000 -0.00021 0.00018 -0.00003 -0.03278 D43 -0.01169 0.00000 -0.00001 0.00008 0.00007 -0.01162 D44 3.13043 0.00000 -0.00004 0.00000 -0.00004 3.13040 D45 -3.11153 -0.00001 0.00019 -0.00027 -0.00008 -3.11161 D46 0.04785 -0.00001 0.00023 -0.00041 -0.00018 0.04767 D47 0.00822 0.00000 0.00002 -0.00010 -0.00008 0.00814 D48 -3.11558 -0.00001 0.00005 -0.00024 -0.00018 -3.11576 D49 0.00669 0.00000 -0.00002 0.00001 -0.00001 0.00668 D50 -3.14049 0.00000 -0.00003 -0.00002 -0.00005 -3.14054 D51 -3.13543 0.00000 0.00001 0.00008 0.00010 -3.13534 D52 0.00058 0.00000 0.00000 0.00006 0.00005 0.00063 D53 0.00185 0.00000 0.00004 -0.00008 -0.00004 0.00181 D54 3.13705 0.00000 0.00006 -0.00003 0.00003 3.13708 D55 -3.13413 0.00000 0.00005 -0.00005 0.00000 -3.13413 D56 0.00106 0.00000 0.00007 0.00000 0.00007 0.00113 D57 -0.00531 0.00000 -0.00003 0.00006 0.00003 -0.00528 D58 3.13175 0.00000 0.00001 0.00004 0.00004 3.13179 D59 -3.14050 0.00000 -0.00005 0.00001 -0.00004 -3.14054 D60 -0.00344 0.00000 -0.00002 -0.00001 -0.00003 -0.00347 D61 0.00024 0.00000 0.00000 0.00003 0.00003 0.00027 D62 3.12373 0.00000 -0.00004 0.00017 0.00013 3.12386 D63 -3.13684 0.00000 -0.00003 0.00005 0.00002 -3.13682 D64 -0.01335 0.00000 -0.00007 0.00019 0.00012 -0.01323 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004364 0.001800 NO RMS Displacement 0.001652 0.001200 NO Predicted change in Energy=-5.910402D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901202 1.194144 0.844170 2 6 0 -4.611222 0.565033 -0.181255 3 6 0 -3.984895 -0.412091 -0.960423 4 6 0 -2.654531 -0.754277 -0.720493 5 6 0 -1.936667 -0.121545 0.303077 6 6 0 -2.570903 0.849587 1.087968 7 6 0 -0.504699 -0.448550 0.547058 8 6 0 0.504704 -0.448479 -0.547127 9 6 0 1.936669 -0.121494 -0.303102 10 6 0 2.570889 0.849767 -1.087848 11 6 0 3.901184 1.194304 -0.844004 12 6 0 4.611216 0.565046 0.181322 13 6 0 3.984907 -0.412204 0.960344 14 6 0 2.654546 -0.754371 0.720368 15 8 0 0.000007 -1.678924 -0.000111 16 1 0 -4.383871 1.949116 1.457708 17 1 0 -5.647547 0.829917 -0.368450 18 1 0 -4.535171 -0.910748 -1.752968 19 1 0 -2.164257 -1.523229 -1.309194 20 1 0 -2.021559 1.335887 1.890038 21 1 0 -0.129455 -0.217804 1.545501 22 1 0 0.129461 -0.217612 -1.545542 23 1 0 2.021534 1.336182 -1.889842 24 1 0 4.383840 1.949377 -1.457429 25 1 0 5.647539 0.829916 0.368552 26 1 0 4.535193 -0.910974 1.752811 27 1 0 2.164283 -1.523418 1.308954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.417344 1.397912 0.000000 4 C 2.792615 2.420742 1.394462 0.000000 5 C 2.425535 2.803428 2.424064 1.401204 0.000000 6 C 1.395655 2.419669 2.790539 2.418657 1.400503 7 C 3.784568 4.292006 3.792834 2.514345 1.488956 8 C 4.903665 5.228170 4.508729 3.178732 2.605768 9 C 6.093265 6.584910 5.965018 4.653359 3.920483 10 C 6.763080 7.244701 6.677337 5.478405 4.816241 11 C 7.982930 8.561324 8.048870 6.840295 6.093255 12 C 8.561332 9.229563 8.726483 7.439420 6.584908 13 C 8.048886 8.726492 8.197993 6.857431 5.965024 14 C 6.840313 7.439431 6.857433 5.501126 4.653369 15 O 4.918004 5.131431 4.290280 2.901809 2.503609 16 H 1.085993 2.157215 3.403210 3.878596 3.407289 17 H 2.157041 1.085898 2.158107 3.404665 3.889326 18 H 3.402589 2.157312 1.086090 2.151115 3.406227 19 H 3.877895 3.408917 2.161248 1.085461 2.148472 20 H 2.155688 3.404530 3.877531 3.403573 2.156331 21 H 4.087975 4.866287 4.602371 3.434900 2.195198 22 H 4.893876 4.994785 4.160302 2.952851 2.774077 23 H 6.524860 6.892560 6.324355 5.253854 4.754074 24 H 8.631898 9.190003 8.709723 7.575717 6.880182 25 H 9.567515 10.276897 9.802680 8.521740 7.643935 26 H 8.742420 9.464465 8.955580 7.604861 6.679064 27 H 6.662678 7.244985 6.648120 5.284998 4.449137 6 7 8 9 10 6 C 0.000000 7 C 2.499388 0.000000 8 C 3.717240 1.488669 0.000000 9 C 4.816252 2.605766 1.488956 0.000000 10 C 5.583207 3.717228 2.499388 1.400503 0.000000 11 C 6.763081 4.903655 3.784567 2.425535 1.395655 12 C 7.244709 5.228167 4.292006 2.803428 2.419669 13 C 6.677353 4.508734 3.792834 2.424064 2.790539 14 C 5.478425 3.178741 2.514346 1.401204 2.418658 15 O 3.766545 1.438035 1.438034 2.503608 3.766548 16 H 2.152329 4.650382 5.802240 6.880197 7.487129 17 H 3.404009 5.377873 6.286208 7.643938 8.249885 18 H 3.876602 4.663523 5.202700 6.679053 7.351046 19 H 3.397352 2.711962 2.976438 4.449121 5.301104 20 H 1.087007 2.699755 3.937733 4.754093 5.494970 21 H 2.703577 1.091302 2.198741 2.774073 3.919961 22 H 3.919982 2.198742 1.091302 2.195198 2.703581 23 H 5.494962 3.937715 2.699754 2.156331 1.087007 24 H 7.487124 5.802226 4.650382 3.407289 2.152330 25 H 8.249893 6.286205 5.377873 3.889326 3.404009 26 H 7.351068 5.202710 4.663524 3.406227 3.876603 27 H 5.301129 2.976456 2.711961 2.148471 3.397352 11 12 13 14 15 11 C 0.000000 12 C 1.396927 0.000000 13 C 2.417344 1.397912 0.000000 14 C 2.792616 2.420742 1.394462 0.000000 15 O 4.918006 5.131430 4.290277 2.901804 0.000000 16 H 8.631903 9.190017 8.709744 7.575739 5.874206 17 H 9.567507 10.276898 9.802689 8.521751 6.190704 18 H 8.742399 9.464452 8.955575 7.604859 4.922442 19 H 6.662654 7.244969 6.648112 5.284991 2.534161 20 H 6.524869 6.892577 6.324380 5.253881 4.092491 21 H 4.893857 4.994778 4.160309 2.952865 2.130857 22 H 4.087977 4.866287 4.602368 3.434896 2.130856 23 H 2.155688 3.404530 3.877531 3.403573 4.092496 24 H 1.085993 2.157215 3.403210 3.878596 5.874209 25 H 2.157041 1.085898 2.158107 3.404665 6.190704 26 H 3.402589 2.157312 1.086090 2.151115 4.922438 27 H 3.877895 3.408918 2.161249 1.085461 2.534152 16 17 18 19 20 16 H 0.000000 17 H 2.486833 0.000000 18 H 4.302343 2.486803 0.000000 19 H 4.963830 4.307622 2.488634 0.000000 20 H 2.478603 4.301693 4.963578 4.293017 0.000000 21 H 4.775280 5.933823 5.547107 3.740833 2.472391 22 H 5.838183 5.988045 4.720408 2.649837 4.340905 23 H 7.253343 7.834905 6.932374 5.102375 5.534807 24 H 9.239630 10.152230 9.371041 7.413402 7.253347 25 H 10.152244 11.319105 10.546011 8.329242 7.834921 26 H 9.371067 10.546025 9.724299 7.391438 6.932403 27 H 7.413429 8.329259 7.391442 5.058750 5.102407 21 22 23 24 25 21 H 0.000000 22 H 3.101868 0.000000 23 H 4.340876 2.472399 0.000000 24 H 5.838158 4.775284 2.478604 0.000000 25 H 5.988037 5.933823 4.301693 2.486833 0.000000 26 H 4.720424 5.547103 4.963578 4.302343 2.486802 27 H 2.649871 3.740826 4.293016 4.963831 4.307622 26 27 26 H 0.000000 27 H 2.488636 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.900856 -1.194548 0.845685 2 6 0 4.611293 -0.565381 -0.179417 3 6 0 3.985285 0.411790 -0.958782 4 6 0 2.654826 0.753966 -0.719371 5 6 0 1.936545 0.121179 0.303872 6 6 0 2.570460 -0.850001 1.088964 7 6 0 0.504479 0.448174 0.547292 8 6 0 -0.504481 0.448171 -0.547302 9 6 0 -1.936546 0.121176 -0.303875 10 6 0 -2.570451 -0.850038 -1.088934 11 6 0 -3.900846 -1.194584 -0.845648 12 6 0 -4.611291 -0.565382 0.179427 13 6 0 -3.985293 0.411822 0.958758 14 6 0 -2.654835 0.753998 0.719340 15 8 0 0.000000 1.678582 -0.000011 16 1 0 4.383273 -1.949557 1.459376 17 1 0 5.647693 -0.830258 -0.366207 18 1 0 4.535883 0.910490 -1.751076 19 1 0 2.164792 1.522954 -1.308226 20 1 0 2.020789 -1.336344 1.890784 21 1 0 0.128831 0.217373 1.545570 22 1 0 -0.128834 0.217359 -1.545578 23 1 0 -2.020773 -1.336409 -1.890732 24 1 0 -4.383256 -1.949620 -1.459311 25 1 0 -5.647691 -0.830259 0.366222 26 1 0 -4.535899 0.910548 1.751031 27 1 0 -2.164807 1.523009 1.308169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234498 0.2579447 0.2540824 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.9232521415 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.9026243433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000036 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13597923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2123 1957. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2121 2090. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950489459 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003251 -0.000000001 0.000002922 2 6 -0.000001701 -0.000006981 -0.000009625 3 6 0.000002375 0.000006876 0.000003973 4 6 0.000003099 -0.000009662 0.000009173 5 6 0.000001256 0.000004729 -0.000005290 6 6 -0.000008713 0.000004063 0.000000349 7 6 -0.000019613 -0.000000056 0.000006558 8 6 0.000019733 0.000000206 -0.000006444 9 6 -0.000001284 0.000004720 0.000005167 10 6 0.000008846 0.000003955 -0.000000324 11 6 -0.000003312 -0.000000072 -0.000002863 12 6 0.000001669 -0.000006952 0.000009561 13 6 -0.000002314 0.000006790 -0.000003866 14 6 -0.000003254 -0.000009458 -0.000009239 15 8 -0.000000024 0.000013118 -0.000000021 16 1 0.000000446 0.000001892 -0.000001482 17 1 -0.000000493 -0.000000868 0.000001233 18 1 -0.000001459 -0.000001310 -0.000000112 19 1 0.000000178 0.000004475 -0.000009008 20 1 0.000003559 0.000000374 -0.000001605 21 1 0.000003525 -0.000010232 -0.000003540 22 1 -0.000003633 -0.000010177 0.000003546 23 1 -0.000003555 0.000000385 0.000001576 24 1 -0.000000426 0.000001921 0.000001446 25 1 0.000000511 -0.000000855 -0.000001226 26 1 0.000001423 -0.000001300 0.000000092 27 1 -0.000000090 0.000004422 0.000009049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019733 RMS 0.000005741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012280 RMS 0.000002974 Search for a local minimum. Step number 4 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.28D-08 DEPred=-5.91D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.22D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00299 0.00913 0.01611 0.01649 0.02085 Eigenvalues --- 0.02106 0.02111 0.02118 0.02120 0.02123 Eigenvalues --- 0.02128 0.02130 0.02133 0.02133 0.02133 Eigenvalues --- 0.02138 0.02140 0.02144 0.02180 0.02339 Eigenvalues --- 0.02902 0.03317 0.03900 0.14434 0.14936 Eigenvalues --- 0.15968 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16179 Eigenvalues --- 0.16326 0.19209 0.21347 0.22000 0.22000 Eigenvalues --- 0.22006 0.22132 0.23477 0.23488 0.24994 Eigenvalues --- 0.25031 0.31349 0.31478 0.33572 0.33830 Eigenvalues --- 0.34668 0.34763 0.35158 0.35169 0.35268 Eigenvalues --- 0.35270 0.35279 0.35281 0.35291 0.35291 Eigenvalues --- 0.35337 0.35396 0.38745 0.41755 0.41788 Eigenvalues --- 0.41880 0.41911 0.45636 0.45683 0.45774 Eigenvalues --- 0.45774 0.46146 0.46157 0.46464 0.46465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.46847 -0.54566 -0.02412 0.10131 Iteration 1 RMS(Cart)= 0.00053272 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63981 0.00000 0.00001 0.00000 0.00001 2.63982 R2 2.63741 0.00000 0.00000 -0.00001 -0.00001 2.63740 R3 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R4 2.64167 -0.00001 -0.00001 0.00000 -0.00002 2.64166 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63515 0.00000 0.00000 0.00001 0.00000 2.63516 R7 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R8 2.64789 0.00000 0.00001 -0.00002 -0.00001 2.64788 R9 2.05122 0.00000 0.00001 -0.00001 0.00000 2.05123 R10 2.64657 0.00000 0.00001 0.00001 0.00001 2.64658 R11 2.81372 0.00000 0.00002 -0.00001 0.00001 2.81373 R12 2.05414 0.00000 0.00001 0.00000 0.00000 2.05415 R13 2.81318 0.00001 0.00002 0.00003 0.00005 2.81323 R14 2.71749 -0.00001 -0.00003 0.00000 -0.00003 2.71746 R15 2.06226 0.00000 -0.00002 0.00001 -0.00001 2.06225 R16 2.81372 0.00000 0.00002 -0.00001 0.00001 2.81373 R17 2.71749 -0.00001 -0.00003 0.00000 -0.00003 2.71746 R18 2.06226 0.00000 -0.00002 0.00001 -0.00001 2.06225 R19 2.64657 0.00000 0.00001 0.00001 0.00001 2.64658 R20 2.64789 0.00000 0.00001 -0.00002 -0.00001 2.64788 R21 2.63741 0.00000 0.00000 -0.00001 -0.00001 2.63740 R22 2.05414 0.00000 0.00001 0.00000 0.00000 2.05415 R23 2.63981 0.00000 0.00001 0.00000 0.00001 2.63982 R24 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R25 2.64167 -0.00001 -0.00001 0.00000 -0.00002 2.64166 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63515 0.00000 0.00000 0.00001 0.00000 2.63516 R28 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R29 2.05122 0.00000 0.00001 -0.00001 0.00000 2.05123 A1 2.09615 0.00000 0.00000 -0.00001 -0.00001 2.09614 A2 2.09658 0.00000 0.00000 0.00001 0.00000 2.09658 A3 2.09044 0.00000 0.00000 0.00000 0.00000 2.09045 A4 2.09003 0.00000 0.00000 0.00000 0.00000 2.09002 A5 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09642 A6 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A7 2.09794 0.00000 0.00001 0.00001 0.00002 2.09796 A8 2.09515 0.00000 -0.00001 -0.00001 -0.00001 2.09514 A9 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A10 2.09861 0.00000 -0.00001 -0.00001 -0.00002 2.09860 A11 2.10765 0.00000 0.00001 -0.00001 -0.00001 2.10764 A12 2.07679 0.00001 0.00000 0.00002 0.00003 2.07681 A13 2.08346 0.00000 0.00001 0.00000 0.00001 2.08347 A14 2.10975 0.00000 0.00001 -0.00001 -0.00001 2.10974 A15 2.08977 0.00000 -0.00001 0.00001 0.00000 2.08977 A16 2.10012 0.00000 -0.00001 0.00001 0.00000 2.10012 A17 2.09457 0.00000 0.00002 0.00001 0.00002 2.09460 A18 2.08849 0.00000 -0.00001 -0.00002 -0.00002 2.08847 A19 2.13135 0.00001 0.00000 0.00002 0.00002 2.13137 A20 2.05228 0.00000 -0.00003 0.00002 -0.00002 2.05226 A21 2.01991 0.00000 0.00004 0.00000 0.00004 2.01996 A22 2.02562 -0.00001 0.00000 -0.00001 -0.00001 2.02561 A23 1.99144 0.00000 -0.00004 -0.00003 -0.00008 1.99136 A24 2.13135 0.00001 0.00000 0.00002 0.00002 2.13137 A25 2.02563 -0.00001 0.00000 -0.00001 -0.00001 2.02561 A26 2.05228 0.00000 -0.00003 0.00002 -0.00002 2.05226 A27 2.01991 0.00000 0.00004 0.00000 0.00004 2.01996 A28 1.99144 0.00000 -0.00004 -0.00003 -0.00008 1.99136 A29 2.08976 0.00000 -0.00001 0.00001 0.00000 2.08977 A30 2.10975 0.00000 0.00001 -0.00001 -0.00001 2.10974 A31 2.08347 0.00000 0.00001 0.00000 0.00001 2.08347 A32 2.10012 0.00000 -0.00001 0.00001 0.00000 2.10012 A33 2.08849 0.00000 -0.00001 -0.00002 -0.00002 2.08847 A34 2.09457 0.00000 0.00001 0.00001 0.00002 2.09460 A35 2.09615 0.00000 0.00000 -0.00001 -0.00001 2.09614 A36 2.09044 0.00000 0.00000 0.00000 0.00000 2.09045 A37 2.09658 0.00000 0.00000 0.00001 0.00000 2.09658 A38 2.09003 0.00000 0.00000 0.00000 0.00000 2.09002 A39 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09642 A40 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A41 2.09795 0.00000 0.00001 0.00001 0.00002 2.09796 A42 2.09515 0.00000 -0.00001 -0.00001 -0.00001 2.09514 A43 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A44 2.09861 0.00000 -0.00001 -0.00001 -0.00002 2.09860 A45 2.07679 0.00001 0.00000 0.00002 0.00003 2.07681 A46 2.10765 0.00000 0.00001 -0.00001 -0.00001 2.10764 D1 0.00181 0.00000 -0.00008 0.00000 -0.00008 0.00173 D2 3.13708 0.00000 -0.00002 -0.00005 -0.00007 3.13700 D3 -3.13413 0.00000 -0.00003 -0.00007 -0.00009 -3.13422 D4 0.00113 0.00000 0.00003 -0.00012 -0.00009 0.00104 D5 0.00668 0.00000 0.00001 0.00002 0.00003 0.00671 D6 -3.13534 0.00000 0.00009 -0.00009 0.00000 -3.13533 D7 -3.14054 0.00000 -0.00004 0.00008 0.00004 -3.14050 D8 0.00063 0.00000 0.00004 -0.00003 0.00002 0.00065 D9 -0.00528 0.00000 0.00006 0.00001 0.00006 -0.00522 D10 3.13179 0.00000 0.00005 -0.00003 0.00002 3.13182 D11 -3.14054 0.00000 0.00000 0.00006 0.00006 -3.14048 D12 -0.00347 0.00000 0.00000 0.00002 0.00001 -0.00345 D13 0.00027 0.00000 0.00003 -0.00002 0.00000 0.00027 D14 3.12385 0.00000 0.00012 0.00003 0.00015 3.12401 D15 -3.13682 0.00000 0.00003 0.00001 0.00005 -3.13677 D16 -0.01323 0.00000 0.00013 0.00007 0.00019 -0.01304 D17 0.00814 0.00000 -0.00010 0.00004 -0.00006 0.00808 D18 -3.11161 0.00000 -0.00022 0.00003 -0.00019 -3.11180 D19 -3.11576 0.00000 -0.00019 -0.00001 -0.00020 -3.11596 D20 0.04767 -0.00001 -0.00031 -0.00002 -0.00033 0.04734 D21 -0.01162 0.00000 0.00008 -0.00004 0.00004 -0.01157 D22 3.13040 0.00000 -0.00001 0.00007 0.00007 3.13046 D23 3.10839 0.00000 0.00020 -0.00003 0.00017 3.10856 D24 -0.03278 0.00000 0.00011 0.00008 0.00019 -0.03259 D25 0.88136 0.00000 0.00040 0.00010 0.00050 0.88186 D26 -0.31951 0.00000 0.00043 0.00009 0.00052 -0.31899 D27 -2.75867 0.00000 0.00049 0.00012 0.00062 -2.75805 D28 -2.23831 0.00000 0.00028 0.00009 0.00037 -2.23794 D29 2.84400 0.00000 0.00031 0.00008 0.00040 2.84439 D30 0.40484 0.00000 0.00038 0.00011 0.00049 0.40533 D31 2.61701 0.00001 0.00010 -0.00002 0.00008 2.61709 D32 -0.02463 0.00000 -0.00001 -0.00004 -0.00005 -0.02468 D33 -0.02463 0.00000 -0.00001 -0.00004 -0.00005 -0.02468 D34 -2.66627 -0.00001 -0.00012 -0.00007 -0.00019 -2.66646 D35 -2.23828 0.00000 0.00027 0.00008 0.00035 -2.23793 D36 0.88139 0.00000 0.00038 0.00009 0.00048 0.88187 D37 2.84403 0.00000 0.00030 0.00008 0.00037 2.84440 D38 -0.31948 0.00000 0.00041 0.00009 0.00050 -0.31898 D39 0.40487 0.00000 0.00036 0.00011 0.00047 0.40534 D40 -2.75864 0.00000 0.00048 0.00012 0.00060 -2.75804 D41 3.10839 0.00000 0.00020 -0.00003 0.00017 3.10856 D42 -0.03278 0.00000 0.00011 0.00008 0.00019 -0.03259 D43 -0.01162 0.00000 0.00008 -0.00004 0.00004 -0.01157 D44 3.13040 0.00000 -0.00001 0.00007 0.00007 3.13046 D45 -3.11161 0.00000 -0.00022 0.00003 -0.00019 -3.11180 D46 0.04767 -0.00001 -0.00031 -0.00002 -0.00033 0.04734 D47 0.00814 0.00000 -0.00010 0.00004 -0.00006 0.00808 D48 -3.11576 0.00000 -0.00019 -0.00001 -0.00020 -3.11596 D49 0.00668 0.00000 0.00001 0.00002 0.00003 0.00671 D50 -3.14054 0.00000 -0.00004 0.00008 0.00004 -3.14050 D51 -3.13534 0.00000 0.00009 -0.00009 0.00000 -3.13533 D52 0.00063 0.00000 0.00004 -0.00003 0.00002 0.00065 D53 0.00181 0.00000 -0.00008 0.00000 -0.00008 0.00173 D54 3.13708 0.00000 -0.00002 -0.00005 -0.00007 3.13700 D55 -3.13413 0.00000 -0.00003 -0.00007 -0.00009 -3.13422 D56 0.00113 0.00000 0.00003 -0.00012 -0.00009 0.00104 D57 -0.00528 0.00000 0.00006 0.00000 0.00006 -0.00522 D58 3.13179 0.00000 0.00005 -0.00003 0.00002 3.13182 D59 -3.14054 0.00000 0.00000 0.00006 0.00006 -3.14048 D60 -0.00347 0.00000 -0.00001 0.00002 0.00001 -0.00345 D61 0.00027 0.00000 0.00003 -0.00002 0.00000 0.00027 D62 3.12386 0.00000 0.00012 0.00003 0.00015 3.12401 D63 -3.13682 0.00000 0.00003 0.00001 0.00005 -3.13677 D64 -0.01323 0.00000 0.00013 0.00007 0.00019 -0.01304 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001715 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.136229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,16) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3945 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,7) 1.489 -DE/DX = 0.0 ! ! R12 R(6,20) 1.087 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4887 -DE/DX = 0.0 ! ! R14 R(7,15) 1.438 -DE/DX = 0.0 ! ! R15 R(7,21) 1.0913 -DE/DX = 0.0 ! ! R16 R(8,9) 1.489 -DE/DX = 0.0 ! ! R17 R(8,15) 1.438 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0913 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4005 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4012 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3957 -DE/DX = 0.0 ! ! R22 R(10,23) 1.087 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3969 -DE/DX = 0.0 ! ! R24 R(11,24) 1.086 -DE/DX = 0.0 ! ! R25 R(12,13) 1.3979 -DE/DX = 0.0 ! ! R26 R(12,25) 1.0859 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3945 -DE/DX = 0.0 ! ! R28 R(13,26) 1.0861 -DE/DX = 0.0 ! ! R29 R(14,27) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1004 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1252 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7737 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7497 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1162 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.1331 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2034 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.0433 -DE/DX = 0.0 ! ! A9 A(4,3,18) 119.7528 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2418 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.7592 -DE/DX = 0.0 ! ! A12 A(5,4,19) 118.9911 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3737 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.8798 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.7348 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3279 -DE/DX = 0.0 ! ! A17 A(1,6,20) 120.0102 -DE/DX = 0.0 ! ! A18 A(5,6,20) 119.6619 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.1174 -DE/DX = 0.0 ! ! A20 A(5,7,15) 117.5869 -DE/DX = 0.0 ! ! A21 A(5,7,21) 115.7325 -DE/DX = 0.0 ! ! A22 A(8,7,21) 116.0597 -DE/DX = 0.0 ! ! A23 A(15,7,21) 114.1011 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.1173 -DE/DX = 0.0 ! ! A25 A(7,8,22) 116.0598 -DE/DX = 0.0 ! ! A26 A(9,8,15) 117.5869 -DE/DX = 0.0 ! ! A27 A(9,8,22) 115.7325 -DE/DX = 0.0 ! ! A28 A(15,8,22) 114.1012 -DE/DX = 0.0 ! ! A29 A(8,9,10) 119.7347 -DE/DX = 0.0 ! ! A30 A(8,9,14) 120.8798 -DE/DX = 0.0 ! ! A31 A(10,9,14) 119.3738 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.3278 -DE/DX = 0.0 ! ! A33 A(9,10,23) 119.6619 -DE/DX = 0.0 ! ! A34 A(11,10,23) 120.0102 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.1004 -DE/DX = 0.0 ! ! A36 A(10,11,24) 119.7737 -DE/DX = 0.0 ! ! A37 A(12,11,24) 120.1252 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.7497 -DE/DX = 0.0 ! ! A39 A(11,12,25) 120.1162 -DE/DX = 0.0 ! ! A40 A(13,12,25) 120.1331 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.2034 -DE/DX = 0.0 ! ! A42 A(12,13,26) 120.0433 -DE/DX = 0.0 ! ! A43 A(14,13,26) 119.7528 -DE/DX = 0.0 ! ! A44 A(9,14,13) 120.2417 -DE/DX = 0.0 ! ! A45 A(9,14,27) 118.991 -DE/DX = 0.0 ! ! A46 A(13,14,27) 120.7593 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.104 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.7412 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5725 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) 0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3827 -DE/DX = 0.0 ! ! D6 D(2,1,6,20) -179.6415 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.9397 -DE/DX = 0.0 ! ! D8 D(16,1,6,20) 0.0361 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3025 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.4385 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.9397 -DE/DX = 0.0 ! ! D12 D(17,2,3,18) -0.1987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0153 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 178.9836 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.7265 -DE/DX = 0.0 ! ! D16 D(18,3,4,19) -0.7582 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.4666 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.2821 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -178.5199 -DE/DX = 0.0 ! ! D20 D(19,4,5,7) 2.7314 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6656 -DE/DX = 0.0 ! ! D22 D(4,5,6,20) 179.3585 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.0976 -DE/DX = 0.0 ! ! D24 D(7,5,6,20) -1.8782 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 50.4984 -DE/DX = 0.0 ! ! D26 D(4,5,7,15) -18.3066 -DE/DX = 0.0 ! ! D27 D(4,5,7,21) -158.0603 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -128.2458 -DE/DX = 0.0 ! ! D29 D(6,5,7,15) 162.9492 -DE/DX = 0.0 ! ! D30 D(6,5,7,21) 23.1955 -DE/DX = 0.0 ! ! D31 D(5,7,8,9) 149.9434 -DE/DX = 0.0 ! ! D32 D(5,7,8,22) -1.4111 -DE/DX = 0.0 ! ! D33 D(21,7,8,9) -1.4113 -DE/DX = 0.0 ! ! D34 D(21,7,8,22) -152.7659 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -128.244 -DE/DX = 0.0 ! ! D36 D(7,8,9,14) 50.5002 -DE/DX = 0.0 ! ! D37 D(15,8,9,10) 162.951 -DE/DX = 0.0 ! ! D38 D(15,8,9,14) -18.3049 -DE/DX = 0.0 ! ! D39 D(22,8,9,10) 23.1972 -DE/DX = 0.0 ! ! D40 D(22,8,9,14) -158.0586 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) 178.0976 -DE/DX = 0.0 ! ! D42 D(8,9,10,23) -1.8782 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) -0.6656 -DE/DX = 0.0 ! ! D44 D(14,9,10,23) 179.3586 -DE/DX = 0.0 ! ! D45 D(8,9,14,13) -178.2821 -DE/DX = 0.0 ! ! D46 D(8,9,14,27) 2.7313 -DE/DX = 0.0 ! ! D47 D(10,9,14,13) 0.4665 -DE/DX = 0.0 ! ! D48 D(10,9,14,27) -178.52 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) 0.3827 -DE/DX = 0.0 ! ! D50 D(9,10,11,24) -179.9397 -DE/DX = 0.0 ! ! D51 D(23,10,11,12) -179.6415 -DE/DX = 0.0 ! ! D52 D(23,10,11,24) 0.0361 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 0.1039 -DE/DX = 0.0 ! ! D54 D(10,11,12,25) 179.7412 -DE/DX = 0.0 ! ! D55 D(24,11,12,13) -179.5725 -DE/DX = 0.0 ! ! D56 D(24,11,12,25) 0.0647 -DE/DX = 0.0 ! ! D57 D(11,12,13,14) -0.3025 -DE/DX = 0.0 ! ! D58 D(11,12,13,26) 179.4386 -DE/DX = 0.0 ! ! D59 D(25,12,13,14) -179.9397 -DE/DX = 0.0 ! ! D60 D(25,12,13,26) -0.1986 -DE/DX = 0.0 ! ! D61 D(12,13,14,9) 0.0154 -DE/DX = 0.0 ! ! D62 D(12,13,14,27) 178.9838 -DE/DX = 0.0 ! ! D63 D(26,13,14,9) -179.7265 -DE/DX = 0.0 ! ! D64 D(26,13,14,27) -0.7581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901202 1.194144 0.844170 2 6 0 -4.611222 0.565033 -0.181255 3 6 0 -3.984895 -0.412091 -0.960423 4 6 0 -2.654531 -0.754277 -0.720493 5 6 0 -1.936667 -0.121545 0.303077 6 6 0 -2.570903 0.849587 1.087968 7 6 0 -0.504699 -0.448550 0.547058 8 6 0 0.504704 -0.448479 -0.547127 9 6 0 1.936669 -0.121494 -0.303102 10 6 0 2.570889 0.849767 -1.087848 11 6 0 3.901184 1.194304 -0.844004 12 6 0 4.611216 0.565046 0.181322 13 6 0 3.984907 -0.412204 0.960344 14 6 0 2.654546 -0.754371 0.720368 15 8 0 0.000007 -1.678924 -0.000111 16 1 0 -4.383871 1.949116 1.457708 17 1 0 -5.647547 0.829917 -0.368450 18 1 0 -4.535171 -0.910748 -1.752968 19 1 0 -2.164257 -1.523229 -1.309194 20 1 0 -2.021559 1.335887 1.890038 21 1 0 -0.129455 -0.217804 1.545501 22 1 0 0.129461 -0.217612 -1.545542 23 1 0 2.021534 1.336182 -1.889842 24 1 0 4.383840 1.949377 -1.457429 25 1 0 5.647539 0.829916 0.368552 26 1 0 4.535193 -0.910974 1.752811 27 1 0 2.164283 -1.523418 1.308954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.417344 1.397912 0.000000 4 C 2.792615 2.420742 1.394462 0.000000 5 C 2.425535 2.803428 2.424064 1.401204 0.000000 6 C 1.395655 2.419669 2.790539 2.418657 1.400503 7 C 3.784568 4.292006 3.792834 2.514345 1.488956 8 C 4.903665 5.228170 4.508729 3.178732 2.605768 9 C 6.093265 6.584910 5.965018 4.653359 3.920483 10 C 6.763080 7.244701 6.677337 5.478405 4.816241 11 C 7.982930 8.561324 8.048870 6.840295 6.093255 12 C 8.561332 9.229563 8.726483 7.439420 6.584908 13 C 8.048886 8.726492 8.197993 6.857431 5.965024 14 C 6.840313 7.439431 6.857433 5.501126 4.653369 15 O 4.918004 5.131431 4.290280 2.901809 2.503609 16 H 1.085993 2.157215 3.403210 3.878596 3.407289 17 H 2.157041 1.085898 2.158107 3.404665 3.889326 18 H 3.402589 2.157312 1.086090 2.151115 3.406227 19 H 3.877895 3.408917 2.161248 1.085461 2.148472 20 H 2.155688 3.404530 3.877531 3.403573 2.156331 21 H 4.087975 4.866287 4.602371 3.434900 2.195198 22 H 4.893876 4.994785 4.160302 2.952851 2.774077 23 H 6.524860 6.892560 6.324355 5.253854 4.754074 24 H 8.631898 9.190003 8.709723 7.575717 6.880182 25 H 9.567515 10.276897 9.802680 8.521740 7.643935 26 H 8.742420 9.464465 8.955580 7.604861 6.679064 27 H 6.662678 7.244985 6.648120 5.284998 4.449137 6 7 8 9 10 6 C 0.000000 7 C 2.499388 0.000000 8 C 3.717240 1.488669 0.000000 9 C 4.816252 2.605766 1.488956 0.000000 10 C 5.583207 3.717228 2.499388 1.400503 0.000000 11 C 6.763081 4.903655 3.784567 2.425535 1.395655 12 C 7.244709 5.228167 4.292006 2.803428 2.419669 13 C 6.677353 4.508734 3.792834 2.424064 2.790539 14 C 5.478425 3.178741 2.514346 1.401204 2.418658 15 O 3.766545 1.438035 1.438034 2.503608 3.766548 16 H 2.152329 4.650382 5.802240 6.880197 7.487129 17 H 3.404009 5.377873 6.286208 7.643938 8.249885 18 H 3.876602 4.663523 5.202700 6.679053 7.351046 19 H 3.397352 2.711962 2.976438 4.449121 5.301104 20 H 1.087007 2.699755 3.937733 4.754093 5.494970 21 H 2.703577 1.091302 2.198741 2.774073 3.919961 22 H 3.919982 2.198742 1.091302 2.195198 2.703581 23 H 5.494962 3.937715 2.699754 2.156331 1.087007 24 H 7.487124 5.802226 4.650382 3.407289 2.152330 25 H 8.249893 6.286205 5.377873 3.889326 3.404009 26 H 7.351068 5.202710 4.663524 3.406227 3.876603 27 H 5.301129 2.976456 2.711961 2.148471 3.397352 11 12 13 14 15 11 C 0.000000 12 C 1.396927 0.000000 13 C 2.417344 1.397912 0.000000 14 C 2.792616 2.420742 1.394462 0.000000 15 O 4.918006 5.131430 4.290277 2.901804 0.000000 16 H 8.631903 9.190017 8.709744 7.575739 5.874206 17 H 9.567507 10.276898 9.802689 8.521751 6.190704 18 H 8.742399 9.464452 8.955575 7.604859 4.922442 19 H 6.662654 7.244969 6.648112 5.284991 2.534161 20 H 6.524869 6.892577 6.324380 5.253881 4.092491 21 H 4.893857 4.994778 4.160309 2.952865 2.130857 22 H 4.087977 4.866287 4.602368 3.434896 2.130856 23 H 2.155688 3.404530 3.877531 3.403573 4.092496 24 H 1.085993 2.157215 3.403210 3.878596 5.874209 25 H 2.157041 1.085898 2.158107 3.404665 6.190704 26 H 3.402589 2.157312 1.086090 2.151115 4.922438 27 H 3.877895 3.408918 2.161249 1.085461 2.534152 16 17 18 19 20 16 H 0.000000 17 H 2.486833 0.000000 18 H 4.302343 2.486803 0.000000 19 H 4.963830 4.307622 2.488634 0.000000 20 H 2.478603 4.301693 4.963578 4.293017 0.000000 21 H 4.775280 5.933823 5.547107 3.740833 2.472391 22 H 5.838183 5.988045 4.720408 2.649837 4.340905 23 H 7.253343 7.834905 6.932374 5.102375 5.534807 24 H 9.239630 10.152230 9.371041 7.413402 7.253347 25 H 10.152244 11.319105 10.546011 8.329242 7.834921 26 H 9.371067 10.546025 9.724299 7.391438 6.932403 27 H 7.413429 8.329259 7.391442 5.058750 5.102407 21 22 23 24 25 21 H 0.000000 22 H 3.101868 0.000000 23 H 4.340876 2.472399 0.000000 24 H 5.838158 4.775284 2.478604 0.000000 25 H 5.988037 5.933823 4.301693 2.486833 0.000000 26 H 4.720424 5.547103 4.963578 4.302343 2.486802 27 H 2.649871 3.740826 4.293016 4.963831 4.307622 26 27 26 H 0.000000 27 H 2.488636 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.900856 -1.194548 0.845685 2 6 0 4.611293 -0.565381 -0.179417 3 6 0 3.985285 0.411790 -0.958782 4 6 0 2.654826 0.753966 -0.719371 5 6 0 1.936545 0.121179 0.303872 6 6 0 2.570460 -0.850001 1.088964 7 6 0 0.504479 0.448174 0.547292 8 6 0 -0.504481 0.448171 -0.547302 9 6 0 -1.936546 0.121176 -0.303875 10 6 0 -2.570451 -0.850038 -1.088934 11 6 0 -3.900846 -1.194584 -0.845648 12 6 0 -4.611291 -0.565382 0.179427 13 6 0 -3.985293 0.411822 0.958758 14 6 0 -2.654835 0.753998 0.719340 15 8 0 0.000000 1.678582 -0.000011 16 1 0 4.383273 -1.949557 1.459376 17 1 0 5.647693 -0.830258 -0.366207 18 1 0 4.535883 0.910490 -1.751076 19 1 0 2.164792 1.522954 -1.308226 20 1 0 2.020789 -1.336344 1.890784 21 1 0 0.128831 0.217373 1.545570 22 1 0 -0.128834 0.217359 -1.545578 23 1 0 -2.020773 -1.336409 -1.890732 24 1 0 -4.383256 -1.949620 -1.459311 25 1 0 -5.647691 -0.830259 0.366222 26 1 0 -4.535899 0.910548 1.751031 27 1 0 -2.164807 1.523009 1.308169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234498 0.2579447 0.2540824 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17038 -10.25038 -10.25010 -10.20189 -10.20189 Alpha occ. eigenvalues -- -10.19404 -10.19404 -10.19327 -10.19327 -10.19306 Alpha occ. eigenvalues -- -10.19306 -10.19201 -10.19201 -10.19122 -10.19122 Alpha occ. eigenvalues -- -1.08000 -0.85811 -0.85657 -0.76548 -0.76533 Alpha occ. eigenvalues -- -0.74703 -0.74628 -0.67603 -0.65170 -0.61178 Alpha occ. eigenvalues -- -0.60547 -0.58686 -0.57607 -0.53002 -0.52105 Alpha occ. eigenvalues -- -0.48309 -0.47788 -0.45585 -0.45498 -0.43853 Alpha occ. eigenvalues -- -0.43659 -0.42084 -0.42074 -0.39811 -0.39717 Alpha occ. eigenvalues -- -0.38228 -0.36925 -0.35454 -0.34646 -0.34239 Alpha occ. eigenvalues -- -0.34229 -0.32808 -0.28673 -0.25628 -0.25447 Alpha occ. eigenvalues -- -0.25265 -0.23319 Alpha virt. eigenvalues -- -0.02357 -0.00582 -0.00503 0.00176 0.09832 Alpha virt. eigenvalues -- 0.10022 0.11061 0.11508 0.11624 0.13794 Alpha virt. eigenvalues -- 0.15005 0.16078 0.16255 0.16473 0.16938 Alpha virt. eigenvalues -- 0.17200 0.19082 0.19666 0.20891 0.21665 Alpha virt. eigenvalues -- 0.25116 0.26286 0.27360 0.30151 0.30269 Alpha virt. eigenvalues -- 0.31819 0.32361 0.33628 0.33634 0.36106 Alpha virt. eigenvalues -- 0.37400 0.45042 0.46922 0.49882 0.51723 Alpha virt. eigenvalues -- 0.53126 0.53204 0.53599 0.53985 0.54762 Alpha virt. eigenvalues -- 0.55556 0.56786 0.57918 0.58107 0.58840 Alpha virt. eigenvalues -- 0.59158 0.59180 0.59673 0.59903 0.60914 Alpha virt. eigenvalues -- 0.61043 0.61085 0.61634 0.61983 0.62944 Alpha virt. eigenvalues -- 0.64702 0.64771 0.65342 0.66267 0.67491 Alpha virt. eigenvalues -- 0.71038 0.75110 0.76401 0.80872 0.80874 Alpha virt. eigenvalues -- 0.81398 0.81526 0.81936 0.82103 0.82187 Alpha virt. eigenvalues -- 0.83505 0.84192 0.86537 0.86863 0.88022 Alpha virt. eigenvalues -- 0.88735 0.89164 0.90677 0.91604 0.93275 Alpha virt. eigenvalues -- 0.94534 0.94870 0.96224 0.98174 0.99358 Alpha virt. eigenvalues -- 1.01718 1.07072 1.08531 1.08900 1.09509 Alpha virt. eigenvalues -- 1.12235 1.14577 1.15658 1.16132 1.19368 Alpha virt. eigenvalues -- 1.20473 1.24028 1.25843 1.27386 1.27459 Alpha virt. eigenvalues -- 1.32662 1.34081 1.36393 1.39920 1.39933 Alpha virt. eigenvalues -- 1.40456 1.40962 1.41581 1.41752 1.42272 Alpha virt. eigenvalues -- 1.43417 1.43987 1.46547 1.46769 1.51511 Alpha virt. eigenvalues -- 1.53585 1.54536 1.63732 1.71270 1.71800 Alpha virt. eigenvalues -- 1.74902 1.75906 1.77535 1.79049 1.80524 Alpha virt. eigenvalues -- 1.84835 1.86748 1.87489 1.87776 1.89348 Alpha virt. eigenvalues -- 1.89671 1.92340 1.92554 1.94222 1.94659 Alpha virt. eigenvalues -- 1.96337 1.96957 1.97037 1.99251 1.99622 Alpha virt. eigenvalues -- 2.00523 2.02055 2.03560 2.06682 2.07515 Alpha virt. eigenvalues -- 2.07647 2.08598 2.14290 2.16145 2.19450 Alpha virt. eigenvalues -- 2.21936 2.25927 2.26512 2.28117 2.29651 Alpha virt. eigenvalues -- 2.30770 2.31230 2.31422 2.35314 2.36688 Alpha virt. eigenvalues -- 2.37542 2.38098 2.38181 2.40891 2.41004 Alpha virt. eigenvalues -- 2.41983 2.42004 2.43804 2.44417 2.44684 Alpha virt. eigenvalues -- 2.48341 2.49263 2.49674 2.50532 2.51947 Alpha virt. eigenvalues -- 2.51953 2.55176 2.57552 2.59638 2.59829 Alpha virt. eigenvalues -- 2.60211 2.62591 2.64971 2.65774 2.65896 Alpha virt. eigenvalues -- 2.68126 2.68894 2.74284 2.75793 2.76530 Alpha virt. eigenvalues -- 2.77659 2.78550 2.80481 2.84833 2.90305 Alpha virt. eigenvalues -- 2.92148 2.94452 2.99244 3.02705 3.05302 Alpha virt. eigenvalues -- 3.05448 3.06350 3.19158 3.19642 3.23806 Alpha virt. eigenvalues -- 3.23879 3.24869 3.25105 3.31605 3.32813 Alpha virt. eigenvalues -- 3.40504 3.42061 3.45308 3.47334 3.51011 Alpha virt. eigenvalues -- 3.51255 3.89448 3.89975 3.97955 4.12995 Alpha virt. eigenvalues -- 4.13082 4.15506 4.15677 4.16631 4.16946 Alpha virt. eigenvalues -- 4.33170 4.39048 4.43458 4.43668 4.52567 Alpha virt. eigenvalues -- 4.57898 4.84140 4.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843271 0.544542 -0.030170 -0.043294 -0.013807 0.506459 2 C 0.544542 4.825172 0.541041 -0.040902 -0.033720 -0.042265 3 C -0.030170 0.541041 4.845302 0.508623 -0.021865 -0.044291 4 C -0.043294 -0.040902 0.508623 4.951162 0.522742 -0.050402 5 C -0.013807 -0.033720 -0.021865 0.522742 4.728854 0.509937 6 C 0.506459 -0.042265 -0.044291 -0.050402 0.509937 4.959300 7 C 0.006140 0.000391 0.006229 -0.047617 0.347867 -0.052600 8 C -0.000166 0.000019 -0.000049 -0.007896 -0.027924 0.002144 9 C -0.000002 0.000000 0.000003 0.000459 0.001275 0.000024 10 C 0.000000 0.000000 0.000000 -0.000010 0.000024 -0.000001 11 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 14 C 0.000000 0.000000 0.000000 -0.000012 0.000459 -0.000010 15 O -0.000065 -0.000001 0.000501 -0.002375 -0.023865 0.002098 16 H 0.369648 -0.040427 0.004478 0.000829 0.003211 -0.036056 17 H -0.040701 0.372520 -0.040868 0.004632 0.000616 0.004760 18 H 0.004377 -0.040708 0.370694 -0.037769 0.003506 0.000942 19 H 0.000119 0.004595 -0.040694 0.364885 -0.041117 0.006862 20 H -0.042161 0.004696 0.000306 0.005837 -0.047488 0.372319 21 H -0.000022 0.000008 -0.000123 0.005921 -0.040731 -0.005558 22 H -0.000002 -0.000003 -0.000309 0.003829 0.000373 -0.000238 23 H 0.000000 0.000000 0.000000 -0.000003 0.000018 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000001 0.000099 -0.000006 7 8 9 10 11 12 1 C 0.006140 -0.000166 -0.000002 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006229 -0.000049 0.000003 0.000000 0.000000 0.000000 4 C -0.047617 -0.007896 0.000459 -0.000010 0.000000 0.000000 5 C 0.347867 -0.027924 0.001275 0.000024 -0.000002 0.000000 6 C -0.052600 0.002144 0.000024 -0.000001 0.000000 0.000000 7 C 5.017094 0.259070 -0.027924 0.002144 -0.000166 0.000019 8 C 0.259070 5.017093 0.347868 -0.052601 0.006140 0.000391 9 C -0.027924 0.347868 4.728857 0.509936 -0.013807 -0.033720 10 C 0.002144 -0.052601 0.509936 4.959300 0.506459 -0.042265 11 C -0.000166 0.006140 -0.013807 0.506459 4.843271 0.544542 12 C 0.000019 0.000391 -0.033720 -0.042265 0.544542 4.825172 13 C -0.000049 0.006229 -0.021865 -0.044291 -0.030170 0.541042 14 C -0.007896 -0.047617 0.522743 -0.050402 -0.043294 -0.040902 15 O 0.117341 0.117340 -0.023864 0.002098 -0.000065 -0.000001 16 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.016607 0.001658 0.000099 -0.000006 0.000000 0.000000 20 H -0.008535 0.000204 0.000018 -0.000001 0.000000 0.000000 21 H 0.373252 -0.030767 0.000373 -0.000238 -0.000002 -0.000003 22 H -0.030767 0.373252 -0.040731 -0.005558 -0.000022 0.000008 23 H 0.000204 -0.008535 -0.047488 0.372319 -0.042161 0.004696 24 H 0.000001 -0.000167 0.003211 -0.036057 0.369648 -0.040427 25 H 0.000000 0.000006 0.000616 0.004760 -0.040701 0.372520 26 H 0.000002 -0.000187 0.003506 0.000942 0.004377 -0.040708 27 H 0.001658 -0.016607 -0.041117 0.006862 0.000119 0.004595 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000065 0.369648 -0.040701 0.004377 2 C 0.000000 0.000000 -0.000001 -0.040427 0.372520 -0.040708 3 C 0.000000 0.000000 0.000501 0.004478 -0.040868 0.370694 4 C 0.000000 -0.000012 -0.002375 0.000829 0.004632 -0.037769 5 C 0.000003 0.000459 -0.023865 0.003211 0.000616 0.003506 6 C 0.000000 -0.000010 0.002098 -0.036056 0.004760 0.000942 7 C -0.000049 -0.007896 0.117341 -0.000167 0.000006 -0.000187 8 C 0.006229 -0.047617 0.117340 0.000001 0.000000 0.000002 9 C -0.021865 0.522743 -0.023864 0.000000 0.000000 0.000000 10 C -0.044291 -0.050402 0.002098 0.000000 0.000000 0.000000 11 C -0.030170 -0.043294 -0.000065 0.000000 0.000000 0.000000 12 C 0.541042 -0.040902 -0.000001 0.000000 0.000000 0.000000 13 C 4.845303 0.508622 0.000501 0.000000 0.000000 0.000000 14 C 0.508622 4.951161 -0.002375 0.000000 0.000000 0.000000 15 O 0.000501 -0.002375 8.341721 0.000000 0.000000 0.000002 16 H 0.000000 0.000000 0.000000 0.608348 -0.005770 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005770 0.611050 -0.005783 18 H 0.000000 0.000000 0.000002 -0.000180 -0.005783 0.609009 19 H 0.000000 -0.000001 0.013607 0.000016 -0.000161 -0.005226 20 H 0.000000 -0.000003 0.000031 -0.005591 -0.000171 0.000017 21 H -0.000309 0.003829 -0.032356 -0.000004 0.000000 0.000002 22 H -0.000123 0.005921 -0.032356 0.000000 0.000000 0.000001 23 H 0.000306 0.005837 0.000031 0.000000 0.000000 0.000000 24 H 0.004478 0.000829 0.000000 0.000000 0.000000 0.000000 25 H -0.040868 0.004632 0.000000 0.000000 0.000000 0.000000 26 H 0.370694 -0.037769 0.000002 0.000000 0.000000 0.000000 27 H -0.040694 0.364885 0.013607 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000119 -0.042161 -0.000022 -0.000002 0.000000 0.000000 2 C 0.004595 0.004696 0.000008 -0.000003 0.000000 0.000000 3 C -0.040694 0.000306 -0.000123 -0.000309 0.000000 0.000000 4 C 0.364885 0.005837 0.005921 0.003829 -0.000003 0.000000 5 C -0.041117 -0.047488 -0.040731 0.000373 0.000018 0.000000 6 C 0.006862 0.372319 -0.005558 -0.000238 -0.000001 0.000000 7 C -0.016607 -0.008535 0.373252 -0.030767 0.000204 0.000001 8 C 0.001658 0.000204 -0.030767 0.373252 -0.008535 -0.000167 9 C 0.000099 0.000018 0.000373 -0.040731 -0.047488 0.003211 10 C -0.000006 -0.000001 -0.000238 -0.005558 0.372319 -0.036057 11 C 0.000000 0.000000 -0.000002 -0.000022 -0.042161 0.369648 12 C 0.000000 0.000000 -0.000003 0.000008 0.004696 -0.040427 13 C 0.000000 0.000000 -0.000309 -0.000123 0.000306 0.004478 14 C -0.000001 -0.000003 0.003829 0.005921 0.005837 0.000829 15 O 0.013607 0.000031 -0.032356 -0.032356 0.000031 0.000000 16 H 0.000016 -0.005591 -0.000004 0.000000 0.000000 0.000000 17 H -0.000161 -0.000171 0.000000 0.000000 0.000000 0.000000 18 H -0.005226 0.000017 0.000002 0.000001 0.000000 0.000000 19 H 0.605938 -0.000147 0.000303 -0.000378 -0.000001 0.000000 20 H -0.000147 0.615798 0.005786 -0.000008 0.000000 0.000000 21 H 0.000303 0.005786 0.603997 0.002087 -0.000008 0.000000 22 H -0.000378 -0.000008 0.002087 0.603997 0.005786 -0.000004 23 H -0.000001 0.000000 -0.000008 0.005786 0.615798 -0.005591 24 H 0.000000 0.000000 0.000000 -0.000004 -0.005591 0.608348 25 H 0.000000 0.000000 0.000000 0.000000 -0.000171 -0.005770 26 H 0.000000 0.000000 0.000001 0.000002 0.000017 -0.000180 27 H -0.000002 -0.000001 -0.000378 0.000303 -0.000147 0.000016 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000099 6 C 0.000000 0.000000 -0.000006 7 C 0.000000 0.000002 0.001658 8 C 0.000006 -0.000187 -0.016607 9 C 0.000616 0.003506 -0.041117 10 C 0.004760 0.000942 0.006862 11 C -0.040701 0.004377 0.000119 12 C 0.372520 -0.040708 0.004595 13 C -0.040868 0.370694 -0.040694 14 C 0.004632 -0.037769 0.364885 15 O 0.000000 0.000002 0.013607 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000002 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000001 -0.000378 22 H 0.000000 0.000002 0.000303 23 H -0.000171 0.000017 -0.000147 24 H -0.005770 -0.000180 0.000016 25 H 0.611050 -0.005783 -0.000161 26 H -0.005783 0.609009 -0.005226 27 H -0.000161 -0.005226 0.605938 Mulliken charges: 1 1 C -0.104167 2 C -0.094959 3 C -0.098808 4 C -0.138639 5 C 0.131536 6 C -0.133415 7 C 0.061098 8 C 0.061099 9 C 0.131533 10 C -0.133414 11 C -0.104167 12 C -0.094959 13 C -0.098808 14 C -0.138638 15 O -0.491555 16 H 0.101662 17 H 0.099871 18 H 0.101302 19 H 0.106260 20 H 0.099096 21 H 0.114939 22 H 0.114940 23 H 0.099096 24 H 0.101662 25 H 0.099871 26 H 0.101302 27 H 0.106260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002505 2 C 0.004912 3 C 0.002494 4 C -0.032378 5 C 0.131536 6 C -0.034318 7 C 0.176038 8 C 0.176039 9 C 0.131533 10 C -0.034318 11 C -0.002505 12 C 0.004912 13 C 0.002494 14 C -0.032378 15 O -0.491555 Electronic spatial extent (au): = 4306.0855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1675 Z= 0.0000 Tot= 2.1675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2670 YY= -89.2380 ZZ= -80.9666 XY= 0.0000 XZ= -2.3688 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2236 YY= -7.7475 ZZ= 0.5239 XY= 0.0000 XZ= -2.3688 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -3.0440 ZZZ= 0.0000 XYY= -0.0009 XXY= -20.2327 XXZ= 0.0004 XZZ= 0.0009 YZZ= 1.3201 YYZ= 0.0000 XYZ= -22.3033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4524.9353 YYYY= -485.5717 ZZZZ= -417.9083 XXXY= -0.0020 XXXZ= -107.4060 YYYX= 0.0010 YYYZ= 0.0011 ZZZX= -7.5955 ZZZY= -0.0009 XXYY= -895.1840 XXZZ= -886.3362 YYZZ= -132.5454 XXYZ= 0.0000 YYXZ= 16.0675 ZZXY= -0.0007 N-N= 8.619026243433D+02 E-N=-3.152987895252D+03 KE= 6.100345344076D+02 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C14H12O1\SCAN-USER-1\19-Mar -2014\0\\# B3LYP/6-31G(d,p) opt freq(vcd) scrf(cpcm,solvent=chloroform ) EmpiricalDispersion=GD3 integral=grid=ultrafine\\rr stilbene jq411 V CD\\0,1\C,-3.9012024581,1.1941436238,0.8441702078\C,-4.6112215772,0.56 50328254,-0.1812554518\C,-3.9848951172,-0.4120910545,-0.9604226708\C,- 2.6545314292,-0.7542766295,-0.7204925466\C,-1.9366669313,-0.1215454736 ,0.3030769608\C,-2.5709033378,0.8495871981,1.0879680104\C,-0.504699129 5,-0.4485495508,0.5470578163\C,0.5047041838,-0.4484793273,-0.547126992 8\C,1.9366691748,-0.1214938514,-0.3031024451\C,2.5708885901,0.84976730 94,-1.0878484117\C,3.9011842024,1.1943043237,-0.8440041755\C,4.6112164 585,0.5650463441,0.18132232\C,3.9849065587,-0.4122042719,0.960343625\C ,2.6545462456,-0.7543712344,0.720367651\O,0.0000065597,-1.6789241324,- 0.0001112096\H,-4.3838707599,1.9491158875,1.4577083895\H,-5.6475467897 ,0.8299171586,-0.3684499925\H,-4.5351708089,-0.9107481162,-1.752968328 5\H,-2.16425691,-1.5232288948,-1.3091937331\H,-2.0215591238,1.33588712 88,1.890038155\H,-0.1294553928,-0.2178037997,1.5455007911\H,0.12946093 24,-0.2176118741,-1.5455420234\H,2.0215338701,1.3361821451,-1.88984163 75\H,4.3838396185,1.9493768055,-1.4574290337\H,5.647539045,0.829915748 8,0.3685523497\H,4.5351927636,-0.9109744563,1.7528108931\H,2.164282562 ,-1.5234178322,1.3089544832\\Version=ES64L-G09RevD.01\State=1-A\HF=-61 5.9504895\RMSD=3.314e-09\RMSF=5.741e-06\Dipole=-0.0000081,0.8527693,0. 000053\Quadrupole=5.3691103,-5.7600562,0.3909458,-0.0000959,1.7631394, -0.000388\PG=C01 [X(C14H12O1)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 29 minutes 23.7 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 15:01:37 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,75=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------------- rr stilbene jq411 VCD --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9012024581,1.1941436238,0.8441702078 C,0,-4.6112215772,0.5650328254,-0.1812554518 C,0,-3.9848951172,-0.4120910545,-0.9604226708 C,0,-2.6545314292,-0.7542766295,-0.7204925466 C,0,-1.9366669313,-0.1215454736,0.3030769608 C,0,-2.5709033378,0.8495871981,1.0879680104 C,0,-0.5046991295,-0.4485495508,0.5470578163 C,0,0.5047041838,-0.4484793273,-0.5471269928 C,0,1.9366691748,-0.1214938514,-0.3031024451 C,0,2.5708885901,0.8497673094,-1.0878484117 C,0,3.9011842024,1.1943043237,-0.8440041755 C,0,4.6112164585,0.5650463441,0.18132232 C,0,3.9849065587,-0.4122042719,0.960343625 C,0,2.6545462456,-0.7543712344,0.720367651 O,0,0.0000065597,-1.6789241324,-0.0001112096 H,0,-4.3838707599,1.9491158875,1.4577083895 H,0,-5.6475467897,0.8299171586,-0.3684499925 H,0,-4.5351708089,-0.9107481162,-1.7529683285 H,0,-2.16425691,-1.5232288948,-1.3091937331 H,0,-2.0215591238,1.3358871288,1.890038155 H,0,-0.1294553928,-0.2178037997,1.5455007911 H,0,0.1294609324,-0.2176118741,-1.5455420234 H,0,2.0215338701,1.3361821451,-1.8898416375 H,0,4.3838396185,1.9493768055,-1.4574290337 H,0,5.647539045,0.8299157488,0.3685523497 H,0,4.5351927636,-0.9109744563,1.7528108931 H,0,2.164282562,-1.5234178322,1.3089544832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3957 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3979 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3945 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0861 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4012 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4005 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.489 calculate D2E/DX2 analytically ! ! R12 R(6,20) 1.087 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4887 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.438 calculate D2E/DX2 analytically ! ! R15 R(7,21) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.489 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.438 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0913 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.4005 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4012 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3957 calculate D2E/DX2 analytically ! ! R22 R(10,23) 1.087 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.3969 calculate D2E/DX2 analytically ! ! R24 R(11,24) 1.086 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.3979 calculate D2E/DX2 analytically ! ! R26 R(12,25) 1.0859 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.3945 calculate D2E/DX2 analytically ! ! R28 R(13,26) 1.0861 calculate D2E/DX2 analytically ! ! R29 R(14,27) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1004 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1252 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.7737 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7497 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.1162 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 120.1331 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2034 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 120.0433 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 119.7528 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2418 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 120.7592 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 118.9911 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3737 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 120.8798 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 119.7348 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3279 calculate D2E/DX2 analytically ! ! A17 A(1,6,20) 120.0102 calculate D2E/DX2 analytically ! ! A18 A(5,6,20) 119.6619 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 122.1174 calculate D2E/DX2 analytically ! ! A20 A(5,7,15) 117.5869 calculate D2E/DX2 analytically ! ! A21 A(5,7,21) 115.7325 calculate D2E/DX2 analytically ! ! A22 A(8,7,21) 116.0597 calculate D2E/DX2 analytically ! ! A23 A(15,7,21) 114.1011 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 122.1173 calculate D2E/DX2 analytically ! ! A25 A(7,8,22) 116.0598 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 117.5869 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 115.7325 calculate D2E/DX2 analytically ! ! A28 A(15,8,22) 114.1012 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 119.7347 calculate D2E/DX2 analytically ! ! A30 A(8,9,14) 120.8798 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 119.3738 calculate D2E/DX2 analytically ! ! A32 A(9,10,11) 120.3278 calculate D2E/DX2 analytically ! ! A33 A(9,10,23) 119.6619 calculate D2E/DX2 analytically ! ! A34 A(11,10,23) 120.0102 calculate D2E/DX2 analytically ! ! A35 A(10,11,12) 120.1004 calculate D2E/DX2 analytically ! ! A36 A(10,11,24) 119.7737 calculate D2E/DX2 analytically ! ! A37 A(12,11,24) 120.1252 calculate D2E/DX2 analytically ! ! A38 A(11,12,13) 119.7497 calculate D2E/DX2 analytically ! ! A39 A(11,12,25) 120.1162 calculate D2E/DX2 analytically ! ! A40 A(13,12,25) 120.1331 calculate D2E/DX2 analytically ! ! A41 A(12,13,14) 120.2034 calculate D2E/DX2 analytically ! ! A42 A(12,13,26) 120.0433 calculate D2E/DX2 analytically ! ! A43 A(14,13,26) 119.7528 calculate D2E/DX2 analytically ! ! A44 A(9,14,13) 120.2417 calculate D2E/DX2 analytically ! ! A45 A(9,14,27) 118.991 calculate D2E/DX2 analytically ! ! A46 A(13,14,27) 120.7593 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.104 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 179.7412 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.5725 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) 0.0648 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3827 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,20) -179.6415 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -179.9397 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,20) 0.0361 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3025 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 179.4385 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) -179.9397 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,18) -0.1987 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0153 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) 178.9836 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -179.7265 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,19) -0.7582 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.4666 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -178.2821 calculate D2E/DX2 analytically ! ! D19 D(19,4,5,6) -178.5199 calculate D2E/DX2 analytically ! ! D20 D(19,4,5,7) 2.7314 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.6656 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,20) 179.3585 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) 178.0976 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,20) -1.8782 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) 50.4984 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,15) -18.3066 calculate D2E/DX2 analytically ! ! D27 D(4,5,7,21) -158.0603 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,8) -128.2458 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,15) 162.9492 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,21) 23.1955 calculate D2E/DX2 analytically ! ! D31 D(5,7,8,9) 149.9434 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,22) -1.4111 calculate D2E/DX2 analytically ! ! D33 D(21,7,8,9) -1.4113 calculate D2E/DX2 analytically ! ! D34 D(21,7,8,22) -152.7659 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -128.244 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,14) 50.5002 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,10) 162.951 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,14) -18.3049 calculate D2E/DX2 analytically ! ! D39 D(22,8,9,10) 23.1972 calculate D2E/DX2 analytically ! ! D40 D(22,8,9,14) -158.0586 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,11) 178.0976 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,23) -1.8782 calculate D2E/DX2 analytically ! ! D43 D(14,9,10,11) -0.6656 calculate D2E/DX2 analytically ! ! D44 D(14,9,10,23) 179.3586 calculate D2E/DX2 analytically ! ! D45 D(8,9,14,13) -178.2821 calculate D2E/DX2 analytically ! ! D46 D(8,9,14,27) 2.7313 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,13) 0.4665 calculate D2E/DX2 analytically ! ! D48 D(10,9,14,27) -178.52 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,12) 0.3827 calculate D2E/DX2 analytically ! ! D50 D(9,10,11,24) -179.9397 calculate D2E/DX2 analytically ! ! D51 D(23,10,11,12) -179.6415 calculate D2E/DX2 analytically ! ! D52 D(23,10,11,24) 0.0361 calculate D2E/DX2 analytically ! ! D53 D(10,11,12,13) 0.1039 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,25) 179.7412 calculate D2E/DX2 analytically ! ! D55 D(24,11,12,13) -179.5725 calculate D2E/DX2 analytically ! ! D56 D(24,11,12,25) 0.0647 calculate D2E/DX2 analytically ! ! D57 D(11,12,13,14) -0.3025 calculate D2E/DX2 analytically ! ! D58 D(11,12,13,26) 179.4386 calculate D2E/DX2 analytically ! ! D59 D(25,12,13,14) -179.9397 calculate D2E/DX2 analytically ! ! D60 D(25,12,13,26) -0.1986 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,9) 0.0154 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,27) 178.9838 calculate D2E/DX2 analytically ! ! D63 D(26,13,14,9) -179.7265 calculate D2E/DX2 analytically ! ! D64 D(26,13,14,27) -0.7581 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901202 1.194144 0.844170 2 6 0 -4.611222 0.565033 -0.181255 3 6 0 -3.984895 -0.412091 -0.960423 4 6 0 -2.654531 -0.754277 -0.720493 5 6 0 -1.936667 -0.121545 0.303077 6 6 0 -2.570903 0.849587 1.087968 7 6 0 -0.504699 -0.448550 0.547058 8 6 0 0.504704 -0.448479 -0.547127 9 6 0 1.936669 -0.121494 -0.303102 10 6 0 2.570889 0.849767 -1.087848 11 6 0 3.901184 1.194304 -0.844004 12 6 0 4.611216 0.565046 0.181322 13 6 0 3.984907 -0.412204 0.960344 14 6 0 2.654546 -0.754371 0.720368 15 8 0 0.000007 -1.678924 -0.000111 16 1 0 -4.383871 1.949116 1.457708 17 1 0 -5.647547 0.829917 -0.368450 18 1 0 -4.535171 -0.910748 -1.752968 19 1 0 -2.164257 -1.523229 -1.309194 20 1 0 -2.021559 1.335887 1.890038 21 1 0 -0.129455 -0.217804 1.545501 22 1 0 0.129461 -0.217612 -1.545542 23 1 0 2.021534 1.336182 -1.889842 24 1 0 4.383840 1.949377 -1.457429 25 1 0 5.647539 0.829916 0.368552 26 1 0 4.535193 -0.910974 1.752811 27 1 0 2.164283 -1.523418 1.308954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.417344 1.397912 0.000000 4 C 2.792615 2.420742 1.394462 0.000000 5 C 2.425535 2.803428 2.424064 1.401204 0.000000 6 C 1.395655 2.419669 2.790539 2.418657 1.400503 7 C 3.784568 4.292006 3.792834 2.514345 1.488956 8 C 4.903665 5.228170 4.508729 3.178732 2.605768 9 C 6.093265 6.584910 5.965018 4.653359 3.920483 10 C 6.763080 7.244701 6.677337 5.478405 4.816241 11 C 7.982930 8.561324 8.048870 6.840295 6.093255 12 C 8.561332 9.229563 8.726483 7.439420 6.584908 13 C 8.048886 8.726492 8.197993 6.857431 5.965024 14 C 6.840313 7.439431 6.857433 5.501126 4.653369 15 O 4.918004 5.131431 4.290280 2.901809 2.503609 16 H 1.085993 2.157215 3.403210 3.878596 3.407289 17 H 2.157041 1.085898 2.158107 3.404665 3.889326 18 H 3.402589 2.157312 1.086090 2.151115 3.406227 19 H 3.877895 3.408917 2.161248 1.085461 2.148472 20 H 2.155688 3.404530 3.877531 3.403573 2.156331 21 H 4.087975 4.866287 4.602371 3.434900 2.195198 22 H 4.893876 4.994785 4.160302 2.952851 2.774077 23 H 6.524860 6.892560 6.324355 5.253854 4.754074 24 H 8.631898 9.190003 8.709723 7.575717 6.880182 25 H 9.567515 10.276897 9.802680 8.521740 7.643935 26 H 8.742420 9.464465 8.955580 7.604861 6.679064 27 H 6.662678 7.244985 6.648120 5.284998 4.449137 6 7 8 9 10 6 C 0.000000 7 C 2.499388 0.000000 8 C 3.717240 1.488669 0.000000 9 C 4.816252 2.605766 1.488956 0.000000 10 C 5.583207 3.717228 2.499388 1.400503 0.000000 11 C 6.763081 4.903655 3.784567 2.425535 1.395655 12 C 7.244709 5.228167 4.292006 2.803428 2.419669 13 C 6.677353 4.508734 3.792834 2.424064 2.790539 14 C 5.478425 3.178741 2.514346 1.401204 2.418658 15 O 3.766545 1.438035 1.438034 2.503608 3.766548 16 H 2.152329 4.650382 5.802240 6.880197 7.487129 17 H 3.404009 5.377873 6.286208 7.643938 8.249885 18 H 3.876602 4.663523 5.202700 6.679053 7.351046 19 H 3.397352 2.711962 2.976438 4.449121 5.301104 20 H 1.087007 2.699755 3.937733 4.754093 5.494970 21 H 2.703577 1.091302 2.198741 2.774073 3.919961 22 H 3.919982 2.198742 1.091302 2.195198 2.703581 23 H 5.494962 3.937715 2.699754 2.156331 1.087007 24 H 7.487124 5.802226 4.650382 3.407289 2.152330 25 H 8.249893 6.286205 5.377873 3.889326 3.404009 26 H 7.351068 5.202710 4.663524 3.406227 3.876603 27 H 5.301129 2.976456 2.711961 2.148471 3.397352 11 12 13 14 15 11 C 0.000000 12 C 1.396927 0.000000 13 C 2.417344 1.397912 0.000000 14 C 2.792616 2.420742 1.394462 0.000000 15 O 4.918006 5.131430 4.290277 2.901804 0.000000 16 H 8.631903 9.190017 8.709744 7.575739 5.874206 17 H 9.567507 10.276898 9.802689 8.521751 6.190704 18 H 8.742399 9.464452 8.955575 7.604859 4.922442 19 H 6.662654 7.244969 6.648112 5.284991 2.534161 20 H 6.524869 6.892577 6.324380 5.253881 4.092491 21 H 4.893857 4.994778 4.160309 2.952865 2.130857 22 H 4.087977 4.866287 4.602368 3.434896 2.130856 23 H 2.155688 3.404530 3.877531 3.403573 4.092496 24 H 1.085993 2.157215 3.403210 3.878596 5.874209 25 H 2.157041 1.085898 2.158107 3.404665 6.190704 26 H 3.402589 2.157312 1.086090 2.151115 4.922438 27 H 3.877895 3.408918 2.161249 1.085461 2.534152 16 17 18 19 20 16 H 0.000000 17 H 2.486833 0.000000 18 H 4.302343 2.486803 0.000000 19 H 4.963830 4.307622 2.488634 0.000000 20 H 2.478603 4.301693 4.963578 4.293017 0.000000 21 H 4.775280 5.933823 5.547107 3.740833 2.472391 22 H 5.838183 5.988045 4.720408 2.649837 4.340905 23 H 7.253343 7.834905 6.932374 5.102375 5.534807 24 H 9.239630 10.152230 9.371041 7.413402 7.253347 25 H 10.152244 11.319105 10.546011 8.329242 7.834921 26 H 9.371067 10.546025 9.724299 7.391438 6.932403 27 H 7.413429 8.329259 7.391442 5.058750 5.102407 21 22 23 24 25 21 H 0.000000 22 H 3.101868 0.000000 23 H 4.340876 2.472399 0.000000 24 H 5.838158 4.775284 2.478604 0.000000 25 H 5.988037 5.933823 4.301693 2.486833 0.000000 26 H 4.720424 5.547103 4.963578 4.302343 2.486802 27 H 2.649871 3.740826 4.293016 4.963831 4.307622 26 27 26 H 0.000000 27 H 2.488636 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.900856 -1.194548 0.845685 2 6 0 4.611293 -0.565381 -0.179417 3 6 0 3.985285 0.411790 -0.958782 4 6 0 2.654826 0.753966 -0.719371 5 6 0 1.936545 0.121179 0.303872 6 6 0 2.570460 -0.850001 1.088964 7 6 0 0.504479 0.448174 0.547292 8 6 0 -0.504481 0.448171 -0.547302 9 6 0 -1.936546 0.121176 -0.303875 10 6 0 -2.570451 -0.850038 -1.088934 11 6 0 -3.900846 -1.194584 -0.845648 12 6 0 -4.611291 -0.565382 0.179427 13 6 0 -3.985293 0.411822 0.958758 14 6 0 -2.654835 0.753998 0.719340 15 8 0 0.000000 1.678582 -0.000011 16 1 0 4.383273 -1.949557 1.459376 17 1 0 5.647693 -0.830258 -0.366207 18 1 0 4.535883 0.910490 -1.751076 19 1 0 2.164792 1.522954 -1.308226 20 1 0 2.020789 -1.336344 1.890784 21 1 0 0.128831 0.217373 1.545570 22 1 0 -0.128834 0.217359 -1.545578 23 1 0 -2.020773 -1.336409 -1.890732 24 1 0 -4.383256 -1.949620 -1.459311 25 1 0 -5.647691 -0.830259 0.366222 26 1 0 -4.535899 0.910548 1.751031 27 1 0 -2.164807 1.523009 1.308169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234498 0.2579447 0.2540824 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.9232521415 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.9026243433 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13597923. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1046. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2123 1957. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1046. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2121 2090. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950489459 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 285 NBasis= 285 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 285 NOA= 52 NOB= 52 NVA= 233 NVB= 233 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=842212434. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.04D-13 3.33D-08 XBig12= 4.46D+01 1.90D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.04D-13 3.33D-08 XBig12= 1.37D-01 1.34D-01. 3 vectors produced by pass 2 Test12= 4.04D-13 3.33D-08 XBig12= 2.71D-04 2.83D-03. 3 vectors produced by pass 3 Test12= 4.04D-13 3.33D-08 XBig12= 4.55D-07 1.27D-04. 3 vectors produced by pass 4 Test12= 4.04D-13 3.33D-08 XBig12= 1.46D-09 7.58D-06. 3 vectors produced by pass 5 Test12= 4.04D-13 3.33D-08 XBig12= 3.18D-12 4.47D-07. 1 vectors produced by pass 6 Test12= 4.04D-13 3.33D-08 XBig12= 1.02D-14 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.6346 Anisotropy = 168.9730 XX= 48.4710 YX= 52.8046 ZX= 3.7927 XY= 52.2876 YY= 77.9920 ZY= 89.8115 XZ= 3.0062 YZ= 90.7471 ZZ= 79.4407 Eigenvalues: -29.0560 53.6765 181.2833 2 C Isotropic = 68.9748 Anisotropy = 169.2251 XX= -8.4870 YX= 45.8312 ZX= 37.8023 XY= 48.1466 YY= 111.3649 ZY= 54.9675 XZ= 39.3270 YZ= 54.2575 ZZ= 104.0466 Eigenvalues: -28.0000 53.1329 181.7916 3 C Isotropic = 67.9440 Anisotropy = 170.7807 XX= 43.6933 YX= 8.3072 ZX= 54.5446 XY= 6.9358 YY= 98.7514 ZY= 86.9409 XZ= 55.0947 YZ= 87.5749 ZZ= 61.3872 Eigenvalues: -30.7596 52.7938 181.7978 4 C Isotropic = 73.8835 Anisotropy = 170.7716 XX= 52.3540 YX= 50.8523 ZX= 7.4106 XY= 45.2972 YY= 82.3525 ZY= 91.6499 XZ= 2.6220 YZ= 93.2948 ZZ= 86.9441 Eigenvalues: -22.0199 55.9392 187.7313 5 C Isotropic = 58.1022 Anisotropy = 171.6865 XX= -7.3892 YX= 43.0595 ZX= 32.4134 XY= 44.7818 YY= 97.1069 ZY= 64.2436 XZ= 37.9678 YZ= 63.4803 ZZ= 84.5889 Eigenvalues: -25.1335 26.8802 172.5598 6 C Isotropic = 69.1209 Anisotropy = 160.7265 XX= 47.9704 YX= 7.5711 ZX= 52.7187 XY= -0.9533 YY= 104.0986 ZY= 80.0728 XZ= 52.3757 YZ= 86.5644 ZZ= 55.2936 Eigenvalues: -29.5560 60.6467 176.2719 7 C Isotropic = 125.7256 Anisotropy = 68.5122 XX= 147.0541 YX= -5.7851 ZX= -37.9644 XY= 3.1670 YY= 118.4159 ZY= 0.3188 XZ= -38.1470 YZ= 2.2334 ZZ= 111.7069 Eigenvalues: 87.4166 118.3599 171.4004 8 C Isotropic = 125.7256 Anisotropy = 68.5118 XX= 147.0538 YX= 5.7848 ZX= -37.9644 XY= -3.1674 YY= 118.4161 ZY= -0.3189 XZ= -38.1470 YZ= -2.2332 ZZ= 111.7070 Eigenvalues: 87.4166 118.3601 171.4001 9 C Isotropic = 58.1021 Anisotropy = 171.6864 XX= -7.3892 YX= -43.0587 ZX= 32.4151 XY= -44.7805 YY= 97.1012 ZY= -64.2442 XZ= 37.9694 YZ= -63.4806 ZZ= 84.5943 Eigenvalues: -25.1336 26.8802 172.5597 10 C Isotropic = 69.1210 Anisotropy = 160.7267 XX= 47.9700 YX= -7.5693 ZX= 52.7194 XY= 0.9553 YY= 104.0923 ZY= -80.0744 XZ= 52.3763 YZ= -86.5660 ZZ= 55.3007 Eigenvalues: -29.5558 60.6466 176.2722 11 C Isotropic = 68.6346 Anisotropy = 168.9731 XX= 48.4717 YX= -52.8042 ZX= 3.7952 XY= -52.2872 YY= 77.9844 ZY= -89.8118 XZ= 3.0087 YZ= -90.7474 ZZ= 79.4476 Eigenvalues: -29.0560 53.6765 181.2833 12 C Isotropic = 68.9749 Anisotropy = 169.2250 XX= -8.4867 YX= -45.8302 ZX= 37.8039 XY= -48.1456 YY= 111.3603 ZY= -54.9677 XZ= 39.3286 YZ= -54.2577 ZZ= 104.0511 Eigenvalues: -27.9999 53.1330 181.7916 13 C Isotropic = 67.9440 Anisotropy = 170.7807 XX= 43.6929 YX= -8.3052 ZX= 54.5453 XY= -6.9337 YY= 98.7449 ZY= -86.9420 XZ= 55.0955 YZ= -87.5759 ZZ= 61.3944 Eigenvalues: -30.7595 52.7938 181.7979 14 C Isotropic = 73.8836 Anisotropy = 170.7716 XX= 52.3545 YX= -50.8518 ZX= 7.4129 XY= -45.2970 YY= 82.3452 ZY= -91.6499 XZ= 2.6241 YZ= -93.2946 ZZ= 86.9511 Eigenvalues: -22.0198 55.9393 187.7313 15 O Isotropic = 271.6857 Anisotropy = 150.2472 XX= 367.5123 YX= -0.0012 ZX= -17.0498 XY= -0.0024 YY= 136.1389 ZY= -0.0013 XZ= -15.3369 YZ= -0.0014 ZZ= 311.4060 Eigenvalues: 136.1389 307.0677 371.8505 16 H Isotropic = 24.2507 Anisotropy = 4.7443 XX= 26.6760 YX= -0.7041 ZX= -1.7333 XY= -0.9253 YY= 22.6003 ZY= -1.6451 XZ= -1.6688 YZ= -1.6398 ZZ= 23.4757 Eigenvalues: 20.8374 24.5011 27.4136 17 H Isotropic = 24.2701 Anisotropy = 4.0556 XX= 24.5602 YX= -0.7034 ZX= -0.7525 XY= -0.6246 YY= 23.8187 ZY= -2.8370 XZ= -0.5858 YZ= -2.8249 ZZ= 24.4315 Eigenvalues: 21.0269 24.8096 26.9739 18 H Isotropic = 24.1801 Anisotropy = 5.1147 XX= 26.7431 YX= -1.8861 ZX= -0.5052 XY= -1.9979 YY= 23.0666 ZY= -1.7417 XZ= -0.5035 YZ= -1.6995 ZZ= 22.7306 Eigenvalues: 20.6805 24.2699 27.5899 19 H Isotropic = 24.2980 Anisotropy = 10.6999 XX= 28.9088 YX= 0.9914 ZX= -4.4031 XY= 0.4044 YY= 21.2551 ZY= -1.7105 XZ= -4.5275 YZ= -1.4580 ZZ= 22.7302 Eigenvalues: 19.6079 21.8549 31.4313 20 H Isotropic = 24.2456 Anisotropy = 7.8979 XX= 26.9575 YX= -3.1054 ZX= 1.2492 XY= -3.3330 YY= 23.1052 ZY= -1.8391 XZ= 1.5785 YZ= -2.1346 ZZ= 22.6741 Eigenvalues: 20.5738 22.6522 29.5109 21 H Isotropic = 28.2164 Anisotropy = 7.7654 XX= 29.9277 YX= -0.9337 ZX= -5.2918 XY= -4.3301 YY= 23.6862 ZY= -4.1364 XZ= 0.3915 YZ= -3.9780 ZZ= 31.0351 Eigenvalues: 20.6290 30.6268 33.3933 22 H Isotropic = 28.2163 Anisotropy = 7.7654 XX= 29.9276 YX= 0.9336 ZX= -5.2918 XY= 4.3302 YY= 23.6863 ZY= 4.1365 XZ= 0.3913 YZ= 3.9781 ZZ= 31.0350 Eigenvalues: 20.6289 30.6267 33.3933 23 H Isotropic = 24.2456 Anisotropy = 7.8979 XX= 26.9575 YX= 3.1054 ZX= 1.2491 XY= 3.3331 YY= 23.1054 ZY= 1.8392 XZ= 1.5784 YZ= 2.1346 ZZ= 22.6740 Eigenvalues: 20.5738 22.6522 29.5109 24 H Isotropic = 24.2507 Anisotropy = 4.7443 XX= 26.6761 YX= 0.7041 ZX= -1.7334 XY= 0.9253 YY= 22.6005 ZY= 1.6452 XZ= -1.6689 YZ= 1.6399 ZZ= 23.4756 Eigenvalues: 20.8374 24.5011 27.4136 25 H Isotropic = 24.2701 Anisotropy = 4.0556 XX= 24.5602 YX= 0.7034 ZX= -0.7526 XY= 0.6246 YY= 23.8189 ZY= 2.8370 XZ= -0.5859 YZ= 2.8249 ZZ= 24.4313 Eigenvalues: 21.0269 24.8097 26.9739 26 H Isotropic = 24.1801 Anisotropy = 5.1147 XX= 26.7430 YX= 1.8861 ZX= -0.5052 XY= 1.9979 YY= 23.0668 ZY= 1.7417 XZ= -0.5035 YZ= 1.6995 ZZ= 22.7305 Eigenvalues: 20.6805 24.2699 27.5899 27 H Isotropic = 24.2980 Anisotropy = 10.6999 XX= 28.9089 YX= -0.9915 ZX= -4.4031 XY= -0.4045 YY= 21.2552 ZY= 1.7106 XZ= -4.5275 YZ= 1.4581 ZZ= 22.7300 Eigenvalues: 19.6078 21.8550 31.4313 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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=842213094. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 84. 81 vectors produced by pass 0 Test12= 1.44D-14 1.19D-09 XBig12= 2.34D+02 1.02D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.44D-14 1.19D-09 XBig12= 3.05D+01 1.18D+00. 81 vectors produced by pass 2 Test12= 1.44D-14 1.19D-09 XBig12= 2.03D-01 6.93D-02. 81 vectors produced by pass 3 Test12= 1.44D-14 1.19D-09 XBig12= 8.10D-04 3.75D-03. 81 vectors produced by pass 4 Test12= 1.44D-14 1.19D-09 XBig12= 9.14D-07 9.90D-05. 54 vectors produced by pass 5 Test12= 1.44D-14 1.19D-09 XBig12= 7.66D-10 2.89D-06. 6 vectors produced by pass 6 Test12= 1.44D-14 1.19D-09 XBig12= 6.26D-13 7.85D-08. 3 vectors produced by pass 7 Test12= 1.44D-14 1.19D-09 XBig12= 5.71D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 468 with 84 vectors. Isotropic polarizability for W= 0.000000 177.24 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.204716D+02 0.331476D-04 0.954611D+01 2 0.197079D-02 -0.174360D+03 0.711538D-02 3 0.103649D+03 0.733472D-02 0.189537D+03 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.160757D+02 0.281558D-02 0.162904D+03 2 0.263458D-04 -0.327439D+03 0.133645D-01 3 -0.466192D+02 0.126056D-01 0.343514D+03 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.356931D+01 -0.145743D-03 -0.137632D+02 2 -0.145743D-03 0.267290D+01 -0.366265D-03 3 -0.137632D+02 -0.366265D-03 -0.115374D+02 OR G Eigenvalues: -19.6836 2.6729 11.7156 Iso= 1.7650 Eigenvectors: (1) 0.509354 0.000017 0.860557 (2) -0.000015 1.000000 -0.000012 (3) 0.860557 0.000007 -0.509354 w= 0.000000 a.u., Optical Rotation Beta= 1.7650 au. Molar Mass = 196.2482 grams/mole, [Alpha]D (static) = 347.64 deg. AAT (total): 0.2668 0.2576 0.0534 0.3631 0.2142 -0.1845 0.2471 -0.1095 -0.5115 0.0090 0.1764 -0.1846 0.0826 0.4105 -0.3336 -0.0407 0.2592 -0.4411 -0.2509 -0.0702 -0.2459 -0.2382 0.5779 0.0238 -0.3261 0.0818 -0.2999 -0.2560 -0.2810 -0.1764 -0.3499 0.1008 0.1686 -0.2552 0.1408 0.1587 0.0044 -0.1406 -0.0560 -0.1466 -0.4764 -0.1917 0.1476 0.4619 0.5756 0.2149 0.2139 0.3018 0.3018 -0.1822 -0.1454 0.3392 -0.1448 -0.0514 -0.0061 0.1663 -0.0790 -0.2737 -0.1896 0.5044 0.1550 -0.3393 0.1433 -0.0061 -0.1663 -0.0790 0.2737 -0.1896 -0.5044 0.1550 0.3393 0.1433 0.0044 0.1406 -0.0560 0.1466 -0.4764 0.1917 0.1476 -0.4618 0.5756 0.2149 -0.2139 0.3018 -0.3018 -0.1822 0.1454 0.3392 0.1449 -0.0514 0.2668 -0.2576 0.0534 -0.3631 0.2143 0.1844 0.2472 0.1095 -0.5115 0.0090 -0.1764 -0.1846 -0.0826 0.4105 0.3335 -0.0407 -0.2592 -0.4411 -0.2509 0.0702 -0.2460 0.2382 0.5779 -0.0239 -0.3262 -0.0818 -0.2999 -0.2560 0.2810 -0.1764 0.3499 0.1007 -0.1686 -0.2552 -0.1408 0.1587 0.1851 0.0000 0.6948 0.0000 0.2817 0.0000 -0.6154 0.0000 -0.3422 0.0385 0.1326 0.1762 0.0229 -0.1443 -0.0057 0.0048 -0.0813 0.1139 -0.0062 -0.0594 0.0770 0.0164 0.0534 0.1606 -0.0309 -0.1710 -0.0472 -0.0471 -0.1920 -0.1113 -0.0269 -0.0891 0.1091 -0.0337 0.0294 0.1228 -0.0768 -0.0571 -0.0278 -0.0316 -0.1489 0.0660 -0.0056 -0.0359 0.2131 0.0382 -0.0751 0.0085 -0.0050 -0.1825 0.0744 0.0324 0.0212 0.1632 -0.0135 0.1387 0.0280 -0.0344 -0.0720 -0.0009 -0.0209 0.0793 0.0218 -0.0135 -0.1387 0.0280 0.0344 -0.0720 0.0009 -0.0209 -0.0793 0.0218 0.0382 0.0751 0.0085 0.0050 -0.1825 -0.0743 0.0324 -0.0211 0.1632 0.0385 -0.1326 0.1762 -0.0229 -0.1443 0.0057 0.0048 0.0813 0.1139 -0.0062 0.0594 0.0770 -0.0164 0.0534 -0.1606 -0.0309 0.1710 -0.0472 -0.0471 0.1920 -0.1113 0.0269 -0.0891 -0.1091 -0.0337 -0.0294 0.1228 -0.0768 0.0571 -0.0278 0.0316 -0.1489 -0.0660 -0.0056 0.0360 0.2131 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17038 -10.25038 -10.25010 -10.20189 -10.20189 Alpha occ. eigenvalues -- -10.19404 -10.19404 -10.19327 -10.19327 -10.19306 Alpha occ. eigenvalues -- -10.19306 -10.19201 -10.19201 -10.19122 -10.19122 Alpha occ. eigenvalues -- -1.08000 -0.85811 -0.85657 -0.76548 -0.76533 Alpha occ. eigenvalues -- -0.74703 -0.74628 -0.67603 -0.65170 -0.61178 Alpha occ. eigenvalues -- -0.60547 -0.58686 -0.57607 -0.53002 -0.52105 Alpha occ. eigenvalues -- -0.48309 -0.47788 -0.45585 -0.45498 -0.43853 Alpha occ. eigenvalues -- -0.43659 -0.42084 -0.42074 -0.39811 -0.39717 Alpha occ. eigenvalues -- -0.38228 -0.36925 -0.35454 -0.34646 -0.34239 Alpha occ. eigenvalues -- -0.34229 -0.32808 -0.28673 -0.25628 -0.25447 Alpha occ. eigenvalues -- -0.25265 -0.23319 Alpha virt. eigenvalues -- -0.02357 -0.00582 -0.00503 0.00176 0.09832 Alpha virt. eigenvalues -- 0.10022 0.11061 0.11508 0.11624 0.13794 Alpha virt. eigenvalues -- 0.15005 0.16078 0.16255 0.16473 0.16938 Alpha virt. eigenvalues -- 0.17200 0.19082 0.19666 0.20891 0.21665 Alpha virt. eigenvalues -- 0.25116 0.26286 0.27360 0.30151 0.30269 Alpha virt. eigenvalues -- 0.31819 0.32361 0.33628 0.33634 0.36106 Alpha virt. eigenvalues -- 0.37400 0.45042 0.46922 0.49882 0.51723 Alpha virt. eigenvalues -- 0.53126 0.53204 0.53599 0.53985 0.54762 Alpha virt. eigenvalues -- 0.55556 0.56786 0.57918 0.58107 0.58840 Alpha virt. eigenvalues -- 0.59158 0.59180 0.59673 0.59903 0.60914 Alpha virt. eigenvalues -- 0.61043 0.61085 0.61634 0.61983 0.62944 Alpha virt. eigenvalues -- 0.64702 0.64771 0.65342 0.66267 0.67491 Alpha virt. eigenvalues -- 0.71038 0.75110 0.76401 0.80872 0.80874 Alpha virt. eigenvalues -- 0.81398 0.81526 0.81936 0.82103 0.82187 Alpha virt. eigenvalues -- 0.83505 0.84192 0.86537 0.86863 0.88022 Alpha virt. eigenvalues -- 0.88735 0.89164 0.90677 0.91604 0.93275 Alpha virt. eigenvalues -- 0.94534 0.94870 0.96224 0.98174 0.99358 Alpha virt. eigenvalues -- 1.01718 1.07072 1.08531 1.08900 1.09509 Alpha virt. eigenvalues -- 1.12235 1.14577 1.15658 1.16132 1.19368 Alpha virt. eigenvalues -- 1.20473 1.24028 1.25843 1.27386 1.27459 Alpha virt. eigenvalues -- 1.32662 1.34081 1.36393 1.39920 1.39933 Alpha virt. eigenvalues -- 1.40456 1.40962 1.41581 1.41752 1.42272 Alpha virt. eigenvalues -- 1.43417 1.43987 1.46547 1.46769 1.51511 Alpha virt. eigenvalues -- 1.53585 1.54536 1.63732 1.71270 1.71800 Alpha virt. eigenvalues -- 1.74902 1.75906 1.77535 1.79049 1.80524 Alpha virt. eigenvalues -- 1.84835 1.86748 1.87489 1.87776 1.89348 Alpha virt. eigenvalues -- 1.89671 1.92340 1.92554 1.94222 1.94659 Alpha virt. eigenvalues -- 1.96337 1.96957 1.97037 1.99251 1.99622 Alpha virt. eigenvalues -- 2.00523 2.02055 2.03560 2.06682 2.07515 Alpha virt. eigenvalues -- 2.07647 2.08598 2.14290 2.16145 2.19450 Alpha virt. eigenvalues -- 2.21936 2.25927 2.26512 2.28117 2.29651 Alpha virt. eigenvalues -- 2.30771 2.31230 2.31422 2.35314 2.36688 Alpha virt. eigenvalues -- 2.37542 2.38098 2.38181 2.40891 2.41004 Alpha virt. eigenvalues -- 2.41983 2.42004 2.43804 2.44417 2.44684 Alpha virt. eigenvalues -- 2.48341 2.49263 2.49674 2.50532 2.51947 Alpha virt. eigenvalues -- 2.51953 2.55176 2.57552 2.59638 2.59829 Alpha virt. eigenvalues -- 2.60211 2.62591 2.64971 2.65774 2.65896 Alpha virt. eigenvalues -- 2.68126 2.68894 2.74284 2.75793 2.76530 Alpha virt. eigenvalues -- 2.77659 2.78550 2.80481 2.84833 2.90305 Alpha virt. eigenvalues -- 2.92148 2.94452 2.99244 3.02705 3.05302 Alpha virt. eigenvalues -- 3.05448 3.06350 3.19158 3.19642 3.23806 Alpha virt. eigenvalues -- 3.23879 3.24869 3.25105 3.31605 3.32813 Alpha virt. eigenvalues -- 3.40504 3.42061 3.45308 3.47334 3.51011 Alpha virt. eigenvalues -- 3.51255 3.89448 3.89975 3.97955 4.12995 Alpha virt. eigenvalues -- 4.13082 4.15506 4.15677 4.16631 4.16946 Alpha virt. eigenvalues -- 4.33170 4.39048 4.43458 4.43668 4.52567 Alpha virt. eigenvalues -- 4.57898 4.84140 4.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843271 0.544542 -0.030170 -0.043294 -0.013807 0.506459 2 C 0.544542 4.825171 0.541041 -0.040902 -0.033720 -0.042265 3 C -0.030170 0.541041 4.845301 0.508623 -0.021865 -0.044291 4 C -0.043294 -0.040902 0.508623 4.951162 0.522741 -0.050402 5 C -0.013807 -0.033720 -0.021865 0.522741 4.728854 0.509937 6 C 0.506459 -0.042265 -0.044291 -0.050402 0.509937 4.959301 7 C 0.006140 0.000391 0.006229 -0.047617 0.347867 -0.052600 8 C -0.000166 0.000019 -0.000049 -0.007896 -0.027924 0.002144 9 C -0.000002 0.000000 0.000003 0.000459 0.001275 0.000024 10 C 0.000000 0.000000 0.000000 -0.000010 0.000024 -0.000001 11 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 14 C 0.000000 0.000000 0.000000 -0.000012 0.000459 -0.000010 15 O -0.000065 -0.000001 0.000501 -0.002375 -0.023865 0.002098 16 H 0.369648 -0.040427 0.004478 0.000829 0.003211 -0.036056 17 H -0.040701 0.372520 -0.040868 0.004632 0.000616 0.004760 18 H 0.004377 -0.040708 0.370694 -0.037769 0.003506 0.000942 19 H 0.000119 0.004595 -0.040694 0.364885 -0.041117 0.006862 20 H -0.042161 0.004696 0.000306 0.005837 -0.047488 0.372319 21 H -0.000022 0.000008 -0.000123 0.005921 -0.040731 -0.005558 22 H -0.000002 -0.000003 -0.000309 0.003829 0.000373 -0.000238 23 H 0.000000 0.000000 0.000000 -0.000003 0.000018 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000001 0.000099 -0.000006 7 8 9 10 11 12 1 C 0.006140 -0.000166 -0.000002 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006229 -0.000049 0.000003 0.000000 0.000000 0.000000 4 C -0.047617 -0.007896 0.000459 -0.000010 0.000000 0.000000 5 C 0.347867 -0.027924 0.001275 0.000024 -0.000002 0.000000 6 C -0.052600 0.002144 0.000024 -0.000001 0.000000 0.000000 7 C 5.017093 0.259070 -0.027924 0.002144 -0.000166 0.000019 8 C 0.259070 5.017092 0.347868 -0.052601 0.006140 0.000391 9 C -0.027924 0.347868 4.728857 0.509936 -0.013807 -0.033720 10 C 0.002144 -0.052601 0.509936 4.959300 0.506459 -0.042265 11 C -0.000166 0.006140 -0.013807 0.506459 4.843271 0.544542 12 C 0.000019 0.000391 -0.033720 -0.042265 0.544542 4.825171 13 C -0.000049 0.006229 -0.021865 -0.044291 -0.030170 0.541042 14 C -0.007896 -0.047617 0.522742 -0.050402 -0.043294 -0.040901 15 O 0.117341 0.117340 -0.023864 0.002098 -0.000065 -0.000001 16 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.016607 0.001658 0.000099 -0.000006 0.000000 0.000000 20 H -0.008535 0.000204 0.000018 -0.000001 0.000000 0.000000 21 H 0.373252 -0.030767 0.000373 -0.000238 -0.000002 -0.000003 22 H -0.030767 0.373252 -0.040731 -0.005558 -0.000022 0.000008 23 H 0.000204 -0.008535 -0.047488 0.372319 -0.042161 0.004696 24 H 0.000001 -0.000167 0.003211 -0.036057 0.369648 -0.040427 25 H 0.000000 0.000006 0.000616 0.004760 -0.040701 0.372520 26 H 0.000002 -0.000187 0.003506 0.000942 0.004377 -0.040708 27 H 0.001658 -0.016607 -0.041117 0.006862 0.000119 0.004595 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000065 0.369648 -0.040701 0.004377 2 C 0.000000 0.000000 -0.000001 -0.040427 0.372520 -0.040708 3 C 0.000000 0.000000 0.000501 0.004478 -0.040868 0.370694 4 C 0.000000 -0.000012 -0.002375 0.000829 0.004632 -0.037769 5 C 0.000003 0.000459 -0.023865 0.003211 0.000616 0.003506 6 C 0.000000 -0.000010 0.002098 -0.036056 0.004760 0.000942 7 C -0.000049 -0.007896 0.117341 -0.000167 0.000006 -0.000187 8 C 0.006229 -0.047617 0.117340 0.000001 0.000000 0.000002 9 C -0.021865 0.522742 -0.023864 0.000000 0.000000 0.000000 10 C -0.044291 -0.050402 0.002098 0.000000 0.000000 0.000000 11 C -0.030170 -0.043294 -0.000065 0.000000 0.000000 0.000000 12 C 0.541042 -0.040901 -0.000001 0.000000 0.000000 0.000000 13 C 4.845302 0.508622 0.000501 0.000000 0.000000 0.000000 14 C 0.508622 4.951161 -0.002375 0.000000 0.000000 0.000000 15 O 0.000501 -0.002375 8.341721 0.000000 0.000000 0.000002 16 H 0.000000 0.000000 0.000000 0.608348 -0.005770 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005770 0.611050 -0.005783 18 H 0.000000 0.000000 0.000002 -0.000180 -0.005783 0.609009 19 H 0.000000 -0.000001 0.013607 0.000016 -0.000161 -0.005226 20 H 0.000000 -0.000003 0.000031 -0.005591 -0.000171 0.000017 21 H -0.000309 0.003829 -0.032356 -0.000004 0.000000 0.000002 22 H -0.000123 0.005921 -0.032356 0.000000 0.000000 0.000001 23 H 0.000306 0.005837 0.000031 0.000000 0.000000 0.000000 24 H 0.004478 0.000829 0.000000 0.000000 0.000000 0.000000 25 H -0.040868 0.004632 0.000000 0.000000 0.000000 0.000000 26 H 0.370694 -0.037769 0.000002 0.000000 0.000000 0.000000 27 H -0.040694 0.364885 0.013607 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000119 -0.042161 -0.000022 -0.000002 0.000000 0.000000 2 C 0.004595 0.004696 0.000008 -0.000003 0.000000 0.000000 3 C -0.040694 0.000306 -0.000123 -0.000309 0.000000 0.000000 4 C 0.364885 0.005837 0.005921 0.003829 -0.000003 0.000000 5 C -0.041117 -0.047488 -0.040731 0.000373 0.000018 0.000000 6 C 0.006862 0.372319 -0.005558 -0.000238 -0.000001 0.000000 7 C -0.016607 -0.008535 0.373252 -0.030767 0.000204 0.000001 8 C 0.001658 0.000204 -0.030767 0.373252 -0.008535 -0.000167 9 C 0.000099 0.000018 0.000373 -0.040731 -0.047488 0.003211 10 C -0.000006 -0.000001 -0.000238 -0.005558 0.372319 -0.036057 11 C 0.000000 0.000000 -0.000002 -0.000022 -0.042161 0.369648 12 C 0.000000 0.000000 -0.000003 0.000008 0.004696 -0.040427 13 C 0.000000 0.000000 -0.000309 -0.000123 0.000306 0.004478 14 C -0.000001 -0.000003 0.003829 0.005921 0.005837 0.000829 15 O 0.013607 0.000031 -0.032356 -0.032356 0.000031 0.000000 16 H 0.000016 -0.005591 -0.000004 0.000000 0.000000 0.000000 17 H -0.000161 -0.000171 0.000000 0.000000 0.000000 0.000000 18 H -0.005226 0.000017 0.000002 0.000001 0.000000 0.000000 19 H 0.605938 -0.000147 0.000303 -0.000378 -0.000001 0.000000 20 H -0.000147 0.615798 0.005786 -0.000008 0.000000 0.000000 21 H 0.000303 0.005786 0.603997 0.002087 -0.000008 0.000000 22 H -0.000378 -0.000008 0.002087 0.603997 0.005786 -0.000004 23 H -0.000001 0.000000 -0.000008 0.005786 0.615798 -0.005591 24 H 0.000000 0.000000 0.000000 -0.000004 -0.005591 0.608348 25 H 0.000000 0.000000 0.000000 0.000000 -0.000171 -0.005770 26 H 0.000000 0.000000 0.000001 0.000002 0.000017 -0.000180 27 H -0.000002 -0.000001 -0.000378 0.000303 -0.000147 0.000016 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000099 6 C 0.000000 0.000000 -0.000006 7 C 0.000000 0.000002 0.001658 8 C 0.000006 -0.000187 -0.016607 9 C 0.000616 0.003506 -0.041117 10 C 0.004760 0.000942 0.006862 11 C -0.040701 0.004377 0.000119 12 C 0.372520 -0.040708 0.004595 13 C -0.040868 0.370694 -0.040694 14 C 0.004632 -0.037769 0.364885 15 O 0.000000 0.000002 0.013607 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000002 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000001 -0.000378 22 H 0.000000 0.000002 0.000303 23 H -0.000171 0.000017 -0.000147 24 H -0.005770 -0.000180 0.000016 25 H 0.611050 -0.005783 -0.000161 26 H -0.005783 0.609009 -0.005226 27 H -0.000161 -0.005226 0.605938 Mulliken charges: 1 1 C -0.104167 2 C -0.094959 3 C -0.098808 4 C -0.138639 5 C 0.131536 6 C -0.133415 7 C 0.061098 8 C 0.061100 9 C 0.131532 10 C -0.133414 11 C -0.104167 12 C -0.094959 13 C -0.098808 14 C -0.138638 15 O -0.491555 16 H 0.101662 17 H 0.099871 18 H 0.101302 19 H 0.106260 20 H 0.099096 21 H 0.114939 22 H 0.114940 23 H 0.099096 24 H 0.101662 25 H 0.099871 26 H 0.101302 27 H 0.106260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002505 2 C 0.004912 3 C 0.002495 4 C -0.032379 5 C 0.131536 6 C -0.034319 7 C 0.176038 8 C 0.176039 9 C 0.131532 10 C -0.034318 11 C -0.002505 12 C 0.004912 13 C 0.002494 14 C -0.032378 15 O -0.491555 APT charges: 1 1 C 0.004816 2 C -0.054317 3 C 0.004513 4 C -0.087182 5 C 0.055037 6 C -0.080111 7 C 0.404692 8 C 0.404693 9 C 0.055037 10 C -0.080112 11 C 0.004816 12 C -0.054318 13 C 0.004514 14 C -0.087183 15 O -0.706888 16 H 0.016536 17 H 0.018936 18 H 0.015147 19 H 0.062254 20 H 0.029247 21 H -0.036124 22 H -0.036125 23 H 0.029247 24 H 0.016536 25 H 0.018936 26 H 0.015147 27 H 0.062255 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021352 2 C -0.035381 3 C 0.019660 4 C -0.024929 5 C 0.055037 6 C -0.050864 7 C 0.368568 8 C 0.368568 9 C 0.055037 10 C -0.050865 11 C 0.021352 12 C -0.035382 13 C 0.019661 14 C -0.024928 15 O -0.706888 Electronic spatial extent (au): = 4306.0854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1675 Z= 0.0000 Tot= 2.1675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2669 YY= -89.2380 ZZ= -80.9666 XY= 0.0000 XZ= -2.3688 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2236 YY= -7.7475 ZZ= 0.5239 XY= 0.0000 XZ= -2.3688 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -3.0440 ZZZ= 0.0000 XYY= -0.0009 XXY= -20.2327 XXZ= 0.0004 XZZ= 0.0009 YZZ= 1.3201 YYZ= 0.0000 XYZ= -22.3033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4524.9343 YYYY= -485.5717 ZZZZ= -417.9083 XXXY= -0.0019 XXXZ= -107.4062 YYYX= 0.0010 YYYZ= 0.0011 ZZZX= -7.5955 ZZZY= -0.0009 XXYY= -895.1841 XXZZ= -886.3362 YYZZ= -132.5454 XXYZ= 0.0000 YYXZ= 16.0675 ZZXY= -0.0007 N-N= 8.619026243433D+02 E-N=-3.152987892338D+03 KE= 6.100345329426D+02 Exact polarizability: 258.403 0.000 128.858 -19.131 0.000 144.450 Approx polarizability: 293.598 -0.001 180.088 -27.099 0.000 196.129 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3682 -0.0006 -0.0004 -0.0003 2.0824 5.2186 Low frequencies --- 38.3968 54.4285 57.3958 Diagonal vibrational polarizability: 10.5516112 9.8279098 15.2421217 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 38.3869 54.4238 57.3949 Red. masses -- 3.6830 4.6906 5.0842 Frc consts -- 0.0032 0.0082 0.0099 IR Inten -- 0.0004 0.4886 0.2753 Dip. str. -- 0.0401 35.8133 19.1349 Rot. str. -- 0.1277 -4.1857 14.1087 E-M angle -- 0.0906 102.6439 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.13 -0.09 -0.05 0.03 0.15 0.09 -0.01 2 6 0.01 0.01 0.02 0.02 0.02 0.15 0.12 0.19 0.04 3 6 -0.04 -0.11 -0.10 0.11 0.08 0.16 0.04 0.14 0.04 4 6 -0.04 -0.12 -0.11 0.09 0.08 0.05 0.00 0.00 0.01 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.06 0.03 -0.10 -0.02 6 6 0.06 0.12 0.11 -0.10 -0.05 -0.07 0.11 -0.06 -0.04 7 6 0.00 -0.01 0.00 -0.02 0.04 -0.13 0.01 -0.17 -0.01 8 6 0.00 -0.01 0.00 -0.02 -0.04 -0.13 -0.01 -0.17 0.01 9 6 0.00 -0.01 0.00 -0.01 -0.02 -0.06 -0.03 -0.10 0.02 10 6 -0.06 0.12 -0.11 -0.10 0.05 -0.07 -0.11 -0.06 0.04 11 6 -0.06 0.13 -0.13 -0.09 0.05 0.03 -0.15 0.09 0.01 12 6 -0.01 0.01 -0.02 0.02 -0.02 0.15 -0.12 0.19 -0.04 13 6 0.04 -0.11 0.10 0.11 -0.08 0.16 -0.04 0.14 -0.04 14 6 0.04 -0.12 0.11 0.09 -0.08 0.05 0.00 0.00 -0.01 15 8 0.00 -0.01 0.00 -0.01 0.00 -0.22 0.00 -0.17 0.00 16 1 0.11 0.23 0.22 -0.15 -0.11 0.02 0.21 0.12 -0.01 17 1 0.02 0.02 0.03 0.04 0.02 0.23 0.15 0.31 0.07 18 1 -0.08 -0.21 -0.18 0.19 0.13 0.25 0.01 0.23 0.07 19 1 -0.08 -0.21 -0.19 0.15 0.12 0.06 -0.06 -0.03 0.03 20 1 0.10 0.21 0.20 -0.18 -0.10 -0.16 0.14 -0.14 -0.06 21 1 0.01 -0.01 0.00 -0.03 0.12 -0.12 0.04 -0.18 0.00 22 1 -0.01 -0.01 0.00 -0.03 -0.12 -0.12 -0.04 -0.18 0.00 23 1 -0.10 0.21 -0.20 -0.18 0.10 -0.16 -0.14 -0.14 0.06 24 1 -0.11 0.23 -0.22 -0.15 0.11 0.02 -0.21 0.12 0.01 25 1 -0.02 0.02 -0.03 0.04 -0.02 0.23 -0.15 0.31 -0.07 26 1 0.08 -0.21 0.18 0.19 -0.13 0.25 -0.01 0.23 -0.07 27 1 0.08 -0.21 0.19 0.15 -0.12 0.06 0.06 -0.03 -0.03 4 5 6 A A A Frequencies -- 97.5474 167.6152 222.3777 Red. masses -- 4.3302 4.8743 4.3691 Frc consts -- 0.0243 0.0807 0.1273 IR Inten -- 1.6415 0.0034 10.2510 Dip. str. -- 67.1316 0.0817 183.9003 Rot. str. -- 31.3912 0.8983 24.8144 E-M angle -- 15.3108 0.0260 73.6152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.08 0.02 -0.02 0.02 -0.06 0.01 0.03 2 6 -0.06 -0.09 -0.11 0.13 -0.03 0.09 -0.02 -0.11 -0.01 3 6 -0.02 0.01 -0.02 0.19 -0.05 0.01 0.08 -0.04 -0.01 4 6 0.03 0.12 0.08 0.16 -0.03 -0.13 0.11 0.10 -0.02 5 6 0.04 0.14 0.10 0.07 0.02 -0.16 0.04 0.13 -0.05 6 6 0.01 0.06 0.03 0.00 0.00 -0.11 -0.02 0.14 0.01 7 6 0.05 0.16 0.11 0.08 0.07 -0.07 -0.01 -0.06 -0.08 8 6 0.05 -0.16 0.11 -0.08 0.07 0.07 -0.01 0.06 -0.08 9 6 0.04 -0.14 0.10 -0.07 0.02 0.16 0.04 -0.13 -0.05 10 6 0.01 -0.06 0.03 0.00 0.00 0.11 -0.02 -0.14 0.01 11 6 -0.04 0.06 -0.08 -0.02 -0.02 -0.02 -0.06 -0.01 0.03 12 6 -0.06 0.09 -0.11 -0.13 -0.03 -0.09 -0.02 0.11 -0.01 13 6 -0.02 -0.01 -0.02 -0.19 -0.05 -0.01 0.08 0.04 -0.01 14 6 0.03 -0.12 0.08 -0.16 -0.03 0.13 0.11 -0.10 -0.02 15 8 -0.02 0.00 -0.16 0.00 0.07 0.00 -0.18 0.00 0.23 16 1 -0.07 -0.13 -0.14 -0.05 -0.02 0.09 -0.13 -0.02 0.06 17 1 -0.10 -0.19 -0.21 0.15 -0.02 0.21 -0.05 -0.23 -0.03 18 1 -0.02 -0.02 -0.04 0.27 -0.07 0.05 0.14 -0.10 -0.01 19 1 0.05 0.17 0.13 0.23 -0.04 -0.19 0.17 0.12 -0.05 20 1 0.02 0.08 0.05 -0.07 0.03 -0.14 -0.07 0.20 0.01 21 1 0.08 0.36 0.17 0.20 0.09 -0.02 -0.02 -0.37 -0.16 22 1 0.08 -0.36 0.17 -0.20 0.09 0.02 -0.02 0.37 -0.16 23 1 0.02 -0.08 0.05 0.07 0.03 0.14 -0.07 -0.20 0.01 24 1 -0.07 0.13 -0.14 0.05 -0.02 -0.09 -0.13 0.02 0.06 25 1 -0.10 0.19 -0.21 -0.15 -0.02 -0.21 -0.05 0.23 -0.03 26 1 -0.02 0.02 -0.04 -0.27 -0.07 -0.05 0.14 0.10 -0.01 27 1 0.05 -0.17 0.13 -0.23 -0.04 0.19 0.17 -0.12 -0.05 7 8 9 A A A Frequencies -- 236.4058 343.3459 377.8794 Red. masses -- 4.9232 4.0786 5.1782 Frc consts -- 0.1621 0.2833 0.4356 IR Inten -- 0.1435 2.1969 0.1795 Dip. str. -- 2.4210 25.5259 1.8952 Rot. str. -- 2.7538 -27.0675 -7.2999 E-M angle -- 0.0271 160.0946 179.9907 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 -0.01 0.05 0.03 0.03 -0.12 0.04 0.05 2 6 0.07 -0.14 -0.12 -0.05 -0.07 -0.10 -0.12 -0.06 -0.01 3 6 0.10 -0.02 0.01 -0.04 0.05 0.04 0.02 0.05 0.01 4 6 0.14 0.09 0.13 -0.01 0.05 0.13 0.02 0.13 -0.07 5 6 0.10 0.07 0.10 -0.02 -0.08 0.03 0.00 0.04 -0.13 6 6 0.16 0.09 0.11 0.06 0.03 0.12 -0.08 0.14 -0.01 7 6 0.02 -0.03 0.01 -0.05 -0.12 -0.18 0.02 -0.20 -0.04 8 6 -0.02 -0.03 -0.01 -0.05 0.12 -0.18 -0.02 -0.20 0.04 9 6 -0.10 0.07 -0.10 -0.02 0.08 0.03 0.00 0.04 0.13 10 6 -0.16 0.09 -0.11 0.06 -0.03 0.12 0.08 0.14 0.01 11 6 -0.12 -0.02 0.01 0.05 -0.03 0.03 0.12 0.04 -0.05 12 6 -0.07 -0.14 0.12 -0.05 0.07 -0.10 0.12 -0.06 0.01 13 6 -0.10 -0.02 -0.01 -0.04 -0.05 0.04 -0.02 0.05 -0.01 14 6 -0.14 0.09 -0.13 -0.01 -0.05 0.13 -0.02 0.13 0.07 15 8 0.00 -0.05 0.00 0.10 0.00 -0.10 0.00 -0.23 0.00 16 1 0.10 -0.05 -0.04 0.11 0.06 0.02 -0.16 0.05 0.09 17 1 0.01 -0.28 -0.26 -0.10 -0.17 -0.25 -0.15 -0.18 -0.03 18 1 0.07 -0.04 -0.03 -0.07 0.09 0.05 0.13 0.03 0.07 19 1 0.16 0.13 0.16 -0.03 0.10 0.21 0.06 0.16 -0.06 20 1 0.21 0.12 0.16 0.12 0.06 0.18 -0.16 0.26 0.01 21 1 0.01 -0.03 0.01 -0.19 -0.19 -0.24 0.11 -0.26 -0.02 22 1 -0.01 -0.03 -0.01 -0.19 0.19 -0.24 -0.11 -0.26 0.02 23 1 -0.21 0.12 -0.16 0.12 -0.06 0.18 0.16 0.26 -0.01 24 1 -0.10 -0.05 0.04 0.11 -0.06 0.02 0.16 0.05 -0.09 25 1 -0.01 -0.28 0.26 -0.10 0.17 -0.25 0.15 -0.18 0.03 26 1 -0.07 -0.04 0.03 -0.07 -0.09 0.05 -0.13 0.03 -0.07 27 1 -0.16 0.13 -0.16 -0.03 -0.10 0.21 -0.06 0.16 0.06 10 11 12 A A A Frequencies -- 417.5962 417.5988 436.9514 Red. masses -- 3.0010 2.9937 7.9898 Frc consts -- 0.3083 0.3076 0.8988 IR Inten -- 0.0340 0.3715 2.3664 Dip. str. -- 0.3245 3.5493 21.6054 Rot. str. -- -0.4816 0.4828 2.8208 E-M angle -- 162.5412 36.1418 1.4730 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.10 -0.04 -0.09 -0.09 -0.15 0.03 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.02 0.03 3 6 -0.04 -0.11 -0.10 0.04 0.10 0.09 -0.05 0.07 -0.03 4 6 0.05 0.12 0.10 -0.04 -0.10 -0.09 -0.03 0.11 -0.09 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.05 0.01 -0.10 6 6 -0.05 -0.11 -0.11 0.04 0.10 0.09 -0.11 0.06 0.01 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.17 -0.04 0.04 8 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.17 0.04 0.04 9 6 0.00 0.01 0.01 0.00 0.01 0.00 0.05 -0.01 -0.10 10 6 0.04 -0.09 0.09 0.05 -0.11 0.11 -0.11 -0.06 0.01 11 6 -0.03 0.10 -0.09 -0.05 0.11 -0.10 -0.15 -0.03 0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.02 0.03 13 6 0.04 -0.10 0.09 0.05 -0.11 0.10 -0.05 -0.07 -0.03 14 6 -0.04 0.11 -0.08 -0.05 0.12 -0.10 -0.03 -0.11 -0.09 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.48 0.00 0.10 16 1 0.09 0.24 0.22 -0.08 -0.20 -0.18 -0.12 0.06 0.07 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.19 -0.03 0.05 18 1 -0.09 -0.25 -0.22 0.09 0.21 0.19 0.06 0.03 0.02 19 1 0.10 0.24 0.21 -0.08 -0.20 -0.18 -0.05 0.14 -0.03 20 1 -0.12 -0.24 -0.23 0.09 0.21 0.19 -0.22 0.18 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.22 -0.05 0.06 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.22 0.05 0.06 23 1 0.10 -0.20 0.20 0.11 -0.25 0.23 -0.22 -0.18 0.00 24 1 -0.08 0.21 -0.19 -0.10 0.24 -0.22 -0.12 -0.06 0.07 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.19 0.03 0.05 26 1 0.08 -0.21 0.19 0.10 -0.25 0.23 0.06 -0.03 0.02 27 1 -0.09 0.21 -0.18 -0.10 0.23 -0.22 -0.05 -0.14 -0.03 13 14 15 A A A Frequencies -- 512.6093 527.4554 627.3851 Red. masses -- 3.5426 3.2524 6.1745 Frc consts -- 0.5485 0.5331 1.4319 IR Inten -- 3.0129 12.9239 41.2286 Dip. str. -- 23.4477 97.7498 262.1630 Rot. str. -- -2.6839 26.8664 -0.7966 E-M angle -- 90.0000 25.4975 91.5748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.07 -0.03 -0.08 -0.04 0.05 -0.07 0.13 2 6 0.06 0.09 0.10 -0.01 0.11 0.08 -0.19 -0.01 -0.01 3 6 -0.01 -0.08 -0.07 -0.06 -0.04 -0.07 -0.04 0.10 -0.02 4 6 0.02 0.02 -0.03 -0.01 0.00 0.02 -0.03 0.02 -0.09 5 6 0.06 0.19 0.13 0.09 0.11 0.14 0.15 -0.10 -0.06 6 6 0.00 0.04 -0.02 0.00 -0.03 0.06 0.03 -0.15 0.07 7 6 -0.02 -0.05 0.05 0.05 -0.04 -0.12 0.18 0.07 -0.05 8 6 0.02 -0.05 -0.05 0.05 0.04 -0.12 0.18 -0.07 -0.05 9 6 -0.06 0.19 -0.13 0.09 -0.11 0.14 0.15 0.10 -0.06 10 6 0.00 0.04 0.02 0.00 0.03 0.06 0.03 0.15 0.07 11 6 0.04 -0.07 0.07 -0.03 0.08 -0.04 0.05 0.07 0.13 12 6 -0.06 0.09 -0.10 -0.01 -0.11 0.08 -0.19 0.01 -0.01 13 6 0.01 -0.08 0.07 -0.06 0.04 -0.07 -0.04 -0.10 -0.02 14 6 -0.02 0.02 0.03 -0.01 0.00 0.02 -0.03 -0.02 -0.09 15 8 0.00 -0.11 0.00 0.01 0.00 -0.01 -0.27 0.00 -0.01 16 1 -0.14 -0.24 -0.20 -0.05 -0.23 -0.21 0.26 0.07 0.14 17 1 0.08 0.13 0.16 0.00 0.15 0.10 -0.17 0.08 -0.03 18 1 -0.06 -0.25 -0.21 -0.12 -0.20 -0.21 0.12 0.15 0.12 19 1 -0.02 -0.13 -0.19 -0.12 -0.14 -0.09 -0.14 0.09 0.09 20 1 -0.07 -0.10 -0.16 -0.07 -0.16 -0.07 -0.04 0.01 0.12 21 1 -0.07 -0.11 0.02 -0.09 -0.20 -0.21 0.21 0.00 -0.07 22 1 0.07 -0.11 -0.02 -0.09 0.20 -0.21 0.21 0.00 -0.07 23 1 0.07 -0.10 0.16 -0.07 0.16 -0.07 -0.04 -0.01 0.12 24 1 0.14 -0.24 0.20 -0.05 0.23 -0.21 0.26 -0.07 0.14 25 1 -0.08 0.13 -0.16 0.00 -0.15 0.10 -0.17 -0.08 -0.03 26 1 0.06 -0.25 0.21 -0.12 0.20 -0.21 0.12 -0.15 0.12 27 1 0.02 -0.13 0.19 -0.12 0.14 -0.09 -0.14 -0.09 0.09 16 17 18 A A A Frequencies -- 631.2872 631.6595 635.3474 Red. masses -- 6.4012 6.4494 5.4224 Frc consts -- 1.5030 1.5161 1.2896 IR Inten -- 1.0339 0.0063 0.7974 Dip. str. -- 6.5340 0.0396 5.0068 Rot. str. -- -2.1597 0.2913 -11.7402 E-M angle -- 157.8160 0.0312 179.9962 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.15 0.08 -0.17 0.17 -0.10 0.01 0.11 -0.07 2 6 0.02 -0.06 0.08 0.02 0.06 -0.08 0.17 -0.09 -0.05 3 6 -0.17 -0.08 0.16 0.18 0.06 -0.15 0.02 -0.06 0.12 4 6 -0.15 0.15 -0.07 0.16 -0.14 0.09 -0.03 -0.07 0.03 5 6 -0.01 0.08 -0.07 -0.02 -0.06 0.07 -0.19 0.05 -0.01 6 6 0.16 0.08 -0.15 -0.17 -0.05 0.13 -0.03 0.10 -0.16 7 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.17 -0.03 0.11 8 6 -0.02 0.03 0.00 0.01 -0.01 0.00 0.17 -0.03 -0.11 9 6 -0.01 -0.08 -0.07 0.02 -0.06 -0.07 0.19 0.05 0.01 10 6 0.16 -0.08 -0.15 0.17 -0.05 -0.13 0.03 0.10 0.16 11 6 0.16 0.15 0.08 0.17 0.17 0.10 -0.01 0.11 0.07 12 6 0.02 0.06 0.08 -0.02 0.06 0.08 -0.17 -0.09 0.05 13 6 -0.17 0.08 0.16 -0.18 0.06 0.15 -0.02 -0.06 -0.12 14 6 -0.15 -0.15 -0.07 -0.16 -0.14 -0.09 0.03 -0.07 -0.03 15 8 0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.02 0.00 16 1 0.03 -0.20 0.13 -0.08 0.18 -0.16 -0.16 0.15 0.11 17 1 0.02 0.12 -0.14 0.00 -0.14 0.14 0.17 -0.10 -0.04 18 1 -0.10 -0.17 0.16 0.08 0.13 -0.18 -0.06 0.09 0.15 19 1 -0.05 0.14 -0.17 0.07 -0.15 0.14 0.16 -0.01 -0.05 20 1 0.07 0.12 -0.19 -0.07 -0.12 0.16 0.09 0.07 -0.09 21 1 -0.02 -0.01 0.01 -0.04 -0.02 -0.01 -0.31 -0.14 0.03 22 1 -0.02 0.01 0.01 0.04 -0.02 0.01 0.31 -0.14 -0.03 23 1 0.07 -0.12 -0.19 0.07 -0.12 -0.16 -0.09 0.07 0.09 24 1 0.03 0.20 0.13 0.08 0.18 0.16 0.16 0.15 -0.11 25 1 0.02 -0.12 -0.14 0.00 -0.14 -0.14 -0.17 -0.10 0.04 26 1 -0.10 0.17 0.16 -0.08 0.13 0.18 0.06 0.09 -0.15 27 1 -0.05 -0.14 -0.17 -0.07 -0.15 -0.14 -0.16 -0.01 0.05 19 20 21 A A A Frequencies -- 713.2562 713.5988 761.9854 Red. masses -- 2.1403 2.0242 1.7050 Frc consts -- 0.6415 0.6073 0.5833 IR Inten -- 21.9714 28.3522 64.2738 Dip. str. -- 122.8906 158.5037 336.5072 Rot. str. -- -97.3659 119.2409 -238.0701 E-M angle -- 179.8961 27.0789 179.9982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.08 -0.03 -0.08 -0.07 -0.01 0.02 -0.01 2 6 0.04 0.04 0.04 0.01 0.05 0.04 0.04 0.05 0.04 3 6 -0.04 -0.09 -0.06 -0.03 -0.07 -0.08 -0.01 -0.01 0.02 4 6 0.02 0.05 0.06 0.02 0.05 0.04 0.01 0.02 0.06 5 6 -0.04 -0.07 -0.06 -0.02 -0.07 -0.06 -0.04 -0.07 -0.07 6 6 0.02 0.06 0.03 0.02 0.04 0.04 0.01 0.06 0.03 7 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 8 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.05 9 6 0.04 -0.07 0.06 -0.02 0.07 -0.06 0.04 -0.07 0.07 10 6 -0.02 0.06 -0.03 0.02 -0.04 0.04 -0.01 0.06 -0.03 11 6 0.04 -0.07 0.08 -0.03 0.08 -0.07 0.01 0.02 0.01 12 6 -0.04 0.04 -0.04 0.01 -0.05 0.04 -0.04 0.05 -0.04 13 6 0.04 -0.09 0.06 -0.03 0.07 -0.08 0.01 -0.01 -0.02 14 6 -0.02 0.05 -0.06 0.02 -0.05 0.04 -0.01 0.02 -0.06 15 8 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 16 1 0.01 0.07 0.06 0.04 0.07 0.07 -0.15 -0.26 -0.25 17 1 0.14 0.28 0.26 0.12 0.29 0.26 -0.09 -0.26 -0.24 18 1 0.01 0.06 0.06 0.04 0.07 0.06 -0.16 -0.26 -0.23 19 1 0.11 0.24 0.24 0.10 0.25 0.24 -0.03 -0.09 -0.06 20 1 0.12 0.27 0.23 0.11 0.26 0.24 -0.04 -0.10 -0.10 21 1 0.00 -0.01 -0.01 0.03 0.01 0.02 0.05 0.00 -0.03 22 1 0.00 -0.01 0.01 0.03 -0.01 0.02 -0.05 0.00 0.03 23 1 -0.12 0.27 -0.23 0.11 -0.26 0.24 0.04 -0.10 0.10 24 1 -0.01 0.07 -0.06 0.04 -0.07 0.07 0.15 -0.26 0.25 25 1 -0.14 0.28 -0.26 0.12 -0.29 0.26 0.09 -0.26 0.24 26 1 -0.01 0.06 -0.06 0.04 -0.07 0.06 0.16 -0.26 0.23 27 1 -0.11 0.24 -0.24 0.10 -0.25 0.24 0.03 -0.09 0.06 22 23 24 A A A Frequencies -- 769.0783 821.1089 856.2351 Red. masses -- 1.8271 4.6677 3.5283 Frc consts -- 0.6367 1.8542 1.5240 IR Inten -- 23.4551 13.0760 9.5378 Dip. str. -- 121.6673 63.5304 44.4387 Rot. str. -- 129.3879 6.9200 23.6617 E-M angle -- 31.3671 72.3158 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.03 0.07 -0.05 0.05 -0.07 0.07 2 6 0.01 -0.06 -0.06 0.09 0.03 0.01 -0.05 0.03 0.04 3 6 -0.03 -0.02 0.03 -0.09 -0.05 0.11 0.08 0.05 -0.11 4 6 -0.03 -0.06 -0.01 -0.04 -0.06 0.11 0.04 0.05 -0.09 5 6 0.02 0.09 0.08 -0.03 -0.07 -0.07 -0.04 -0.04 -0.03 6 6 -0.03 -0.03 -0.05 -0.02 0.05 -0.02 0.03 -0.02 0.04 7 6 0.03 0.03 -0.04 0.15 0.21 -0.13 -0.19 -0.04 0.11 8 6 0.03 -0.03 -0.04 0.15 -0.21 -0.13 0.19 -0.04 -0.11 9 6 0.02 -0.09 0.08 -0.03 0.07 -0.07 0.04 -0.04 0.03 10 6 -0.03 0.03 -0.05 -0.02 -0.05 -0.02 -0.03 -0.02 -0.04 11 6 -0.01 -0.02 -0.02 -0.03 -0.07 -0.05 -0.05 -0.07 -0.07 12 6 0.01 0.06 -0.06 0.09 -0.03 0.01 0.05 0.03 -0.04 13 6 -0.03 0.02 0.03 -0.09 0.05 0.11 -0.08 0.05 0.11 14 6 -0.03 0.06 -0.01 -0.04 0.06 0.11 -0.04 0.05 0.09 15 8 0.03 0.00 0.02 0.00 0.00 0.12 0.00 0.11 0.00 16 1 0.08 0.29 0.25 -0.17 -0.09 -0.14 0.08 -0.19 -0.10 17 1 0.14 0.26 0.22 -0.01 -0.17 -0.24 -0.10 -0.12 -0.05 18 1 0.04 0.26 0.26 -0.30 -0.11 -0.07 0.23 -0.02 -0.06 19 1 0.02 0.04 0.07 -0.02 -0.04 0.11 0.09 0.18 0.02 20 1 0.05 0.09 0.06 0.02 0.05 0.01 -0.01 -0.04 0.00 21 1 -0.04 -0.09 -0.10 0.19 -0.04 -0.17 -0.41 -0.19 -0.01 22 1 -0.04 0.09 -0.10 0.19 0.04 -0.17 0.41 -0.19 0.01 23 1 0.05 -0.09 0.06 0.02 -0.05 0.01 0.01 -0.04 0.00 24 1 0.08 -0.29 0.25 -0.17 0.09 -0.14 -0.08 -0.19 0.10 25 1 0.14 -0.26 0.22 -0.01 0.17 -0.24 0.10 -0.12 0.05 26 1 0.04 -0.26 0.26 -0.30 0.11 -0.07 -0.23 -0.02 0.06 27 1 0.02 -0.04 0.07 -0.02 0.04 0.11 -0.09 0.18 -0.02 25 26 27 A A A Frequencies -- 865.1741 866.0606 888.9827 Red. masses -- 1.2730 1.2686 6.2997 Frc consts -- 0.5614 0.5606 2.9333 IR Inten -- 1.0496 0.0199 22.1111 Dip. str. -- 4.8400 0.0916 99.2255 Rot. str. -- 2.8204 0.3974 0.7511 E-M angle -- 69.9416 0.1089 89.3546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 0.10 -0.09 0.09 2 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.05 0.01 0.00 3 6 0.02 0.04 0.03 0.02 0.04 0.02 0.06 0.04 -0.10 4 6 0.02 0.04 0.03 0.02 0.04 0.02 0.02 0.02 -0.05 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 0.02 0.01 6 6 -0.01 -0.05 -0.03 -0.01 -0.04 -0.03 0.03 -0.03 0.06 7 6 -0.02 0.02 0.00 -0.02 0.01 0.02 -0.22 0.29 -0.11 8 6 -0.02 -0.02 0.00 0.02 0.01 -0.02 -0.22 -0.29 -0.11 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.02 0.01 10 6 -0.01 0.05 -0.03 0.01 -0.04 0.03 0.03 0.03 0.06 11 6 -0.01 0.04 -0.02 0.01 -0.04 0.02 0.10 0.09 0.09 12 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.05 -0.01 0.00 13 6 0.02 -0.04 0.03 -0.02 0.04 -0.02 0.06 -0.04 -0.10 14 6 0.02 -0.04 0.03 -0.02 0.04 -0.02 0.02 -0.02 -0.05 15 8 0.01 0.00 0.01 0.00 0.00 0.00 0.16 0.00 0.19 16 1 0.12 0.22 0.20 0.11 0.21 0.20 0.17 -0.20 -0.09 17 1 -0.02 -0.02 -0.03 -0.03 -0.05 -0.04 -0.04 0.06 -0.02 18 1 -0.09 -0.25 -0.24 -0.09 -0.26 -0.25 0.21 0.10 0.04 19 1 -0.09 -0.23 -0.23 -0.08 -0.21 -0.22 0.05 0.10 0.02 20 1 0.11 0.26 0.24 0.12 0.27 0.25 -0.03 -0.12 -0.03 21 1 -0.03 0.00 -0.01 -0.04 -0.02 0.00 -0.27 0.11 -0.15 22 1 -0.03 0.00 -0.01 0.04 -0.02 0.00 -0.27 -0.10 -0.15 23 1 0.11 -0.26 0.24 -0.12 0.27 -0.25 -0.03 0.12 -0.03 24 1 0.12 -0.22 0.20 -0.11 0.21 -0.20 0.17 0.20 -0.09 25 1 -0.02 0.02 -0.03 0.03 -0.05 0.04 -0.04 -0.06 -0.02 26 1 -0.09 0.25 -0.24 0.09 -0.26 0.25 0.21 -0.10 0.04 27 1 -0.09 0.23 -0.23 0.08 -0.21 0.22 0.05 -0.10 0.02 28 29 30 A A A Frequencies -- 890.7116 934.6312 943.1936 Red. masses -- 3.4162 1.3901 1.6573 Frc consts -- 1.5968 0.7155 0.8686 IR Inten -- 51.8832 3.3257 2.0479 Dip. str. -- 232.3789 14.1953 8.6620 Rot. str. -- -58.3376 9.7693 -0.3240 E-M angle -- 179.9245 11.7059 179.9777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 0.02 0.00 2 6 -0.01 -0.04 -0.04 0.02 0.05 0.05 0.03 0.05 0.04 3 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 4 6 0.01 0.01 0.03 -0.02 -0.04 -0.05 -0.02 -0.05 -0.03 5 6 0.02 0.04 0.03 0.01 0.03 0.03 0.03 0.05 0.04 6 6 0.00 0.02 0.01 -0.02 -0.05 -0.05 -0.03 -0.05 -0.05 7 6 -0.05 -0.17 -0.16 -0.01 -0.01 0.00 0.01 -0.05 -0.06 8 6 0.05 -0.17 0.16 -0.01 0.01 0.00 -0.01 -0.05 0.06 9 6 -0.02 0.04 -0.03 0.01 -0.03 0.03 -0.03 0.05 -0.04 10 6 0.00 0.02 -0.01 -0.02 0.05 -0.05 0.03 -0.05 0.05 11 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.02 0.00 12 6 0.01 -0.04 0.04 0.02 -0.05 0.05 -0.03 0.05 -0.04 13 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 14 6 -0.01 0.01 -0.03 -0.02 0.04 -0.05 0.02 -0.05 0.03 15 8 0.00 0.25 0.00 0.01 0.00 -0.01 0.00 0.06 0.00 16 1 0.05 0.15 0.13 -0.02 -0.06 -0.05 -0.03 -0.03 -0.03 17 1 0.11 0.25 0.22 -0.12 -0.29 -0.25 -0.11 -0.28 -0.25 18 1 -0.01 0.03 0.03 0.03 0.03 0.03 0.00 0.05 0.05 19 1 -0.10 -0.21 -0.17 0.10 0.26 0.25 0.08 0.24 0.27 20 1 -0.06 -0.15 -0.14 0.12 0.28 0.26 0.12 0.29 0.25 21 1 -0.02 -0.28 -0.18 -0.05 -0.05 -0.02 0.02 -0.10 -0.06 22 1 0.02 -0.28 0.18 -0.05 0.05 -0.02 -0.02 -0.10 0.06 23 1 0.06 -0.15 0.14 0.12 -0.28 0.26 -0.12 0.29 -0.25 24 1 -0.05 0.15 -0.13 -0.02 0.06 -0.05 0.03 -0.03 0.03 25 1 -0.11 0.25 -0.22 -0.12 0.29 -0.25 0.11 -0.28 0.25 26 1 0.01 0.02 -0.03 0.03 -0.03 0.03 0.00 0.05 -0.05 27 1 0.10 -0.21 0.17 0.10 -0.26 0.25 -0.08 0.24 -0.27 31 32 33 A A A Frequencies -- 982.0001 982.0211 1005.6431 Red. masses -- 1.3493 1.3475 1.2578 Frc consts -- 0.7666 0.7657 0.7495 IR Inten -- 0.2081 0.0347 0.3685 Dip. str. -- 0.8453 0.1408 1.4618 Rot. str. -- 0.5142 -0.2383 1.2624 E-M angle -- 56.2223 178.4523 39.7625 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.04 -0.02 -0.05 -0.04 -0.01 -0.03 -0.03 2 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.05 0.04 3 6 -0.02 -0.04 -0.03 0.02 0.04 0.03 -0.02 -0.05 -0.04 4 6 0.02 0.04 0.04 -0.02 -0.04 -0.04 0.01 0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.04 -0.04 0.02 0.04 0.03 0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.04 -0.03 -0.02 0.04 -0.04 0.01 -0.01 0.01 11 6 0.02 -0.05 0.04 0.02 -0.05 0.04 -0.01 0.03 -0.03 12 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.05 0.04 13 6 -0.02 0.04 -0.03 -0.02 0.04 -0.03 -0.02 0.05 -0.04 14 6 0.02 -0.04 0.04 0.02 -0.04 0.04 0.01 -0.02 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.12 -0.28 -0.26 0.11 0.28 0.26 0.10 0.22 0.19 17 1 0.03 0.07 0.06 -0.03 -0.07 -0.06 -0.12 -0.27 -0.25 18 1 0.08 0.21 0.20 -0.09 -0.20 -0.19 0.12 0.28 0.26 19 1 -0.09 -0.25 -0.25 0.08 0.24 0.25 -0.05 -0.18 -0.17 20 1 0.10 0.22 0.20 -0.10 -0.22 -0.20 -0.04 -0.11 -0.10 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.01 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 23 1 0.10 -0.22 0.20 0.10 -0.23 0.21 -0.04 0.11 -0.10 24 1 -0.12 0.28 -0.26 -0.11 0.28 -0.26 0.10 -0.22 0.19 25 1 0.03 -0.07 0.06 0.03 -0.07 0.06 -0.12 0.27 -0.25 26 1 0.08 -0.20 0.19 0.09 -0.21 0.19 0.12 -0.27 0.26 27 1 -0.09 0.25 -0.25 -0.08 0.25 -0.25 -0.05 0.18 -0.17 34 35 36 A A A Frequencies -- 1005.7355 1013.7274 1013.7935 Red. masses -- 1.2582 6.1533 6.1775 Frc consts -- 0.7498 3.7256 3.7408 IR Inten -- 0.0251 0.3455 0.0192 Dip. str. -- 0.0995 1.3598 0.0754 Rot. str. -- -0.2561 0.1688 -0.1096 E-M angle -- 179.6301 25.9471 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 -0.01 0.03 -0.03 -0.01 0.03 -0.03 2 6 -0.01 -0.05 -0.04 0.25 -0.06 -0.04 0.25 -0.06 -0.04 3 6 0.02 0.04 0.04 -0.02 -0.03 0.03 -0.02 -0.03 0.03 4 6 -0.01 -0.02 -0.02 -0.11 0.20 -0.16 -0.11 0.20 -0.16 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.13 -0.13 0.21 -0.13 -0.13 0.21 7 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 10 6 0.01 -0.01 0.01 -0.13 0.13 0.21 0.13 -0.13 -0.21 11 6 -0.01 0.03 -0.03 -0.01 -0.03 -0.03 0.01 0.03 0.03 12 6 0.01 -0.05 0.04 0.25 0.06 -0.04 -0.25 -0.06 0.04 13 6 -0.02 0.04 -0.04 -0.02 0.03 0.03 0.02 -0.03 -0.03 14 6 0.01 -0.02 0.02 -0.11 -0.20 -0.16 0.11 0.20 0.16 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.10 -0.22 -0.20 0.03 0.05 -0.02 0.02 0.04 -0.02 17 1 0.12 0.27 0.25 0.25 -0.09 -0.07 0.25 -0.09 -0.06 18 1 -0.12 -0.27 -0.26 0.02 -0.01 0.05 0.02 -0.01 0.05 19 1 0.05 0.18 0.17 -0.09 0.18 -0.22 -0.09 0.19 -0.22 20 1 0.04 0.11 0.10 -0.11 -0.18 0.21 -0.11 -0.17 0.22 21 1 0.00 -0.02 -0.01 -0.04 0.00 -0.02 -0.03 -0.01 -0.02 22 1 0.00 -0.02 0.01 -0.04 0.00 -0.02 0.03 -0.01 0.02 23 1 -0.04 0.11 -0.10 -0.11 0.18 0.21 0.11 -0.17 -0.22 24 1 0.10 -0.22 0.20 0.03 -0.05 -0.02 -0.02 0.04 0.02 25 1 -0.12 0.27 -0.25 0.25 0.09 -0.07 -0.25 -0.09 0.06 26 1 0.12 -0.28 0.26 0.02 0.01 0.05 -0.02 -0.01 -0.05 27 1 -0.05 0.18 -0.18 -0.09 -0.18 -0.22 0.09 0.19 0.22 37 38 39 A A A Frequencies -- 1053.4170 1055.3891 1105.7652 Red. masses -- 2.2371 2.1264 1.5462 Frc consts -- 1.4627 1.3954 1.1139 IR Inten -- 1.3012 9.4653 5.3253 Dip. str. -- 4.9277 35.7789 19.2126 Rot. str. -- 1.2778 -1.8808 10.5372 E-M angle -- 0.0110 97.7583 0.0061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.10 0.01 -0.09 0.09 0.04 -0.04 0.03 2 6 -0.10 0.02 0.02 0.10 -0.03 -0.02 0.00 0.04 -0.04 3 6 -0.02 -0.08 0.10 0.01 0.08 -0.10 -0.03 -0.01 0.03 4 6 0.04 0.02 -0.04 -0.04 -0.02 0.05 0.06 -0.04 0.01 5 6 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 6 6 0.04 -0.04 0.03 -0.03 0.04 -0.03 -0.06 0.00 0.04 7 6 -0.01 0.00 0.02 0.02 -0.01 0.00 0.00 0.03 -0.02 8 6 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 0.03 0.02 9 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 10 6 -0.04 -0.04 -0.03 -0.03 -0.04 -0.03 0.06 0.00 -0.04 11 6 0.02 0.10 0.10 0.01 0.09 0.09 -0.04 -0.04 -0.03 12 6 0.10 0.02 -0.02 0.10 0.03 -0.02 0.00 0.04 0.04 13 6 0.02 -0.08 -0.10 0.01 -0.08 -0.10 0.03 -0.01 -0.03 14 6 -0.04 0.02 0.04 -0.04 0.02 0.05 -0.06 -0.04 -0.01 15 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 16 1 0.21 0.13 -0.24 -0.22 -0.12 0.24 0.19 -0.02 -0.06 17 1 -0.11 0.02 0.04 0.11 -0.03 -0.03 0.01 0.25 -0.28 18 1 0.20 -0.26 0.16 -0.20 0.26 -0.15 -0.15 0.06 0.00 19 1 0.24 0.07 -0.15 -0.26 -0.08 0.14 0.31 0.02 -0.12 20 1 0.23 -0.17 0.07 -0.23 0.17 -0.08 -0.24 0.10 -0.01 21 1 -0.05 -0.05 -0.01 0.04 0.00 0.01 -0.08 -0.26 -0.12 22 1 0.05 -0.05 0.01 0.04 0.00 0.01 0.08 -0.26 0.12 23 1 -0.23 -0.17 -0.07 -0.23 -0.17 -0.08 0.24 0.10 0.01 24 1 -0.21 0.13 0.24 -0.22 0.12 0.24 -0.19 -0.02 0.06 25 1 0.11 0.02 -0.04 0.11 0.03 -0.03 -0.01 0.25 0.28 26 1 -0.20 -0.26 -0.16 -0.20 -0.26 -0.15 0.15 0.06 0.00 27 1 -0.24 0.07 0.15 -0.26 0.08 0.14 -0.31 0.02 0.12 40 41 42 A A A Frequencies -- 1106.7062 1119.5968 1131.8982 Red. masses -- 1.4803 1.4332 1.2609 Frc consts -- 1.0682 1.0585 0.9518 IR Inten -- 4.4905 4.1684 2.0557 Dip. str. -- 16.1872 14.8529 7.2454 Rot. str. -- -8.0705 -7.0595 5.1007 E-M angle -- 134.1524 132.6584 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.03 0.03 -0.02 -0.02 0.01 0.00 2 6 0.00 0.03 -0.04 0.00 -0.02 0.03 0.01 -0.01 0.01 3 6 -0.03 -0.02 0.03 0.02 0.00 -0.02 0.00 0.01 -0.01 4 6 0.04 -0.03 0.01 -0.05 0.02 0.00 -0.02 0.01 0.01 5 6 0.01 0.04 -0.01 0.02 0.00 0.02 0.02 -0.02 -0.01 6 6 -0.05 -0.01 0.03 0.05 -0.01 -0.02 0.03 0.00 -0.01 7 6 -0.03 -0.05 -0.05 -0.03 -0.03 -0.07 0.05 0.07 0.00 8 6 -0.03 0.05 -0.05 -0.03 0.03 -0.07 -0.05 0.07 0.00 9 6 0.01 -0.04 -0.01 0.02 0.00 0.02 -0.02 -0.02 0.01 10 6 -0.05 0.01 0.03 0.05 0.01 -0.02 -0.03 0.00 0.01 11 6 0.03 0.03 0.02 -0.03 -0.03 -0.02 0.02 0.01 0.00 12 6 0.00 -0.03 -0.04 0.00 0.02 0.03 -0.01 -0.01 -0.01 13 6 -0.03 0.02 0.03 0.02 0.00 -0.02 0.00 0.01 0.01 14 6 0.04 0.03 0.01 -0.05 -0.02 0.00 0.02 0.01 -0.01 15 8 0.00 0.00 0.04 0.00 0.00 0.06 0.00 -0.02 0.00 16 1 0.14 -0.02 -0.05 -0.12 0.02 0.03 -0.10 0.00 0.05 17 1 0.01 0.20 -0.22 -0.01 -0.17 0.19 0.00 -0.09 0.09 18 1 -0.13 0.04 0.00 0.11 -0.05 0.01 0.01 0.01 0.00 19 1 0.21 0.01 -0.06 -0.25 -0.01 0.12 -0.13 -0.02 0.06 20 1 -0.19 0.12 0.01 0.19 -0.07 0.03 0.09 -0.06 -0.01 21 1 0.26 0.40 0.16 0.22 0.45 0.12 -0.19 -0.58 -0.24 22 1 0.26 -0.40 0.16 0.22 -0.45 0.12 0.19 -0.58 0.24 23 1 -0.19 -0.12 0.01 0.19 0.07 0.03 -0.09 -0.06 0.01 24 1 0.14 0.02 -0.05 -0.12 -0.02 0.03 0.10 0.00 -0.05 25 1 0.01 -0.20 -0.22 -0.01 0.17 0.19 0.00 -0.09 -0.09 26 1 -0.13 -0.04 0.00 0.11 0.05 0.01 -0.01 0.01 0.00 27 1 0.21 -0.01 -0.06 -0.25 0.01 0.12 0.13 -0.02 -0.06 43 44 45 A A A Frequencies -- 1191.9664 1191.9764 1203.5690 Red. masses -- 1.1062 1.1080 3.1276 Frc consts -- 0.9260 0.9275 2.6693 IR Inten -- 0.7067 0.0567 1.1459 Dip. str. -- 2.3652 0.1899 3.7981 Rot. str. -- -0.4791 0.3344 3.9750 E-M angle -- 123.1868 1.6733 0.0073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.03 0.00 0.02 -0.03 0.04 -0.03 2 6 0.00 -0.03 0.03 0.00 0.03 -0.04 0.02 0.00 -0.01 3 6 -0.03 0.02 -0.01 0.03 -0.02 0.01 -0.05 -0.02 0.05 4 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.04 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.20 -0.08 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 0.16 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.08 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 11 6 0.03 0.00 -0.02 0.03 0.00 -0.02 0.03 0.04 0.03 12 6 0.00 0.03 0.03 0.00 0.03 0.03 -0.02 0.00 0.01 13 6 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 0.05 -0.02 -0.05 14 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 16 1 0.28 0.04 -0.17 -0.29 -0.04 0.18 -0.06 0.04 -0.02 17 1 -0.02 -0.31 0.35 0.02 0.32 -0.36 0.02 0.04 -0.05 18 1 -0.29 0.19 -0.08 0.29 -0.19 0.08 -0.16 0.04 0.03 19 1 0.12 0.02 -0.07 -0.12 -0.03 0.07 -0.17 -0.07 0.10 20 1 -0.08 0.06 -0.03 0.08 -0.05 0.02 -0.43 0.29 -0.15 21 1 0.01 0.02 0.00 0.00 0.00 0.01 -0.10 -0.06 0.14 22 1 0.01 -0.02 0.00 0.00 0.00 -0.01 0.10 -0.06 -0.14 23 1 -0.09 -0.06 -0.03 -0.08 -0.05 -0.02 0.43 0.29 0.15 24 1 0.29 -0.04 -0.18 0.29 -0.04 -0.18 0.06 0.04 0.02 25 1 -0.02 0.32 0.35 -0.02 0.31 0.35 -0.02 0.04 0.05 26 1 -0.29 -0.20 -0.08 -0.28 -0.19 -0.08 0.16 0.04 -0.03 27 1 0.12 -0.02 -0.07 0.12 -0.03 -0.07 0.17 -0.07 -0.10 46 47 48 A A A Frequencies -- 1208.9740 1210.3915 1247.8950 Red. masses -- 1.1355 1.1921 2.4985 Frc consts -- 0.9779 1.0290 2.2924 IR Inten -- 1.3749 0.1029 0.4407 Dip. str. -- 4.5371 0.3392 1.4090 Rot. str. -- -3.0884 0.7072 0.6259 E-M angle -- 120.9520 0.0427 63.9011 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 -0.04 0.00 0.02 -0.04 0.04 -0.03 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.02 -0.02 0.01 -0.03 0.02 0.00 -0.06 -0.01 0.04 4 6 -0.03 0.00 0.02 0.04 0.00 -0.02 0.06 0.00 -0.03 5 6 0.03 -0.01 0.00 0.02 -0.01 0.00 0.20 -0.07 -0.01 6 6 -0.03 0.02 -0.01 0.03 -0.02 0.01 0.03 0.00 -0.01 7 6 -0.01 0.00 0.01 0.00 -0.01 0.03 -0.09 0.02 0.02 8 6 -0.01 0.00 0.01 0.00 -0.01 -0.03 -0.09 -0.02 0.02 9 6 0.03 0.01 0.00 -0.02 -0.01 0.00 0.20 0.07 -0.01 10 6 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 0.03 0.00 -0.01 11 6 0.03 -0.01 -0.02 0.04 0.00 -0.02 -0.04 -0.04 -0.03 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.02 0.02 0.01 0.03 0.02 0.00 -0.06 0.01 0.04 14 6 -0.03 0.00 0.02 -0.04 0.00 0.02 0.06 0.00 -0.03 15 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.02 16 1 0.28 0.04 -0.18 -0.32 -0.04 0.19 -0.27 0.02 0.11 17 1 0.01 -0.01 0.00 0.00 0.02 -0.02 0.00 0.03 -0.03 18 1 0.24 -0.16 0.07 -0.29 0.19 -0.07 -0.24 0.10 0.00 19 1 -0.31 -0.06 0.18 0.30 0.05 -0.18 -0.02 -0.01 0.03 20 1 -0.32 0.21 -0.09 0.25 -0.16 0.06 -0.19 0.16 -0.08 21 1 -0.05 -0.01 -0.01 0.03 0.01 0.04 -0.42 0.17 -0.05 22 1 -0.05 0.01 -0.01 -0.03 0.01 -0.04 -0.42 -0.17 -0.05 23 1 -0.32 -0.21 -0.09 -0.25 -0.16 -0.06 -0.19 -0.16 -0.08 24 1 0.28 -0.04 -0.18 0.32 -0.04 -0.19 -0.27 -0.02 0.11 25 1 0.01 0.01 0.00 0.00 0.02 0.02 0.00 -0.03 -0.03 26 1 0.24 0.16 0.07 0.29 0.19 0.07 -0.24 -0.10 0.00 27 1 -0.31 0.06 0.18 -0.30 0.05 0.18 -0.02 0.01 0.03 49 50 51 A A A Frequencies -- 1281.8017 1325.3852 1343.1609 Red. masses -- 1.6022 2.1349 2.4991 Frc consts -- 1.5510 2.2096 2.6563 IR Inten -- 3.8593 19.4371 0.7292 Dip. str. -- 12.0113 58.5053 2.1658 Rot. str. -- -26.5803 -4.5466 -7.6147 E-M angle -- 179.9986 102.6358 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.07 0.01 -0.04 -0.08 -0.01 0.05 2 6 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 0.03 -0.03 3 6 0.02 -0.01 0.00 -0.04 0.05 -0.04 0.06 -0.06 0.04 4 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.01 -0.01 0.02 5 6 -0.05 0.04 -0.03 -0.06 -0.09 0.12 0.06 0.10 -0.14 6 6 -0.01 -0.01 0.01 -0.04 0.04 -0.03 0.04 -0.04 0.03 7 6 0.05 -0.03 0.11 0.08 -0.01 -0.02 -0.09 0.02 -0.02 8 6 -0.05 -0.03 -0.11 0.08 0.01 -0.02 0.09 0.02 0.02 9 6 0.05 0.04 0.03 -0.06 0.09 0.12 -0.06 0.10 0.14 10 6 0.01 -0.01 -0.01 -0.04 -0.04 -0.03 -0.04 -0.04 -0.03 11 6 0.00 -0.02 -0.02 0.07 -0.01 -0.04 0.08 -0.01 -0.05 12 6 0.00 0.01 0.01 0.00 0.03 0.03 0.00 0.03 0.03 13 6 -0.02 -0.01 0.00 -0.04 -0.05 -0.04 -0.06 -0.06 -0.04 14 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.02 15 8 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 -0.04 0.00 16 1 0.13 0.00 -0.06 -0.15 -0.02 0.09 0.20 0.03 -0.12 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.04 18 1 0.01 0.00 -0.01 0.27 -0.16 0.04 -0.32 0.19 -0.05 19 1 -0.04 -0.01 0.03 0.28 0.07 -0.19 -0.31 -0.07 0.20 20 1 0.09 -0.09 0.04 -0.16 0.13 -0.07 0.21 -0.15 0.07 21 1 0.53 -0.31 0.23 -0.26 0.28 -0.09 -0.11 0.09 -0.01 22 1 -0.53 -0.31 -0.23 -0.26 -0.28 -0.09 0.11 0.09 0.01 23 1 -0.09 -0.09 -0.04 -0.16 -0.13 -0.07 -0.21 -0.15 -0.07 24 1 -0.13 0.00 0.06 -0.15 0.02 0.09 -0.20 0.03 0.12 25 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.04 26 1 -0.01 0.00 0.01 0.27 0.16 0.04 0.32 0.19 0.05 27 1 0.04 -0.01 -0.03 0.28 -0.07 -0.19 0.31 -0.07 -0.20 52 53 54 A A A Frequencies -- 1363.6662 1363.7333 1394.4515 Red. masses -- 2.1510 2.1713 1.3986 Frc consts -- 2.3567 2.3791 1.6023 IR Inten -- 1.0308 0.0445 9.3963 Dip. str. -- 3.0157 0.1302 26.8820 Rot. str. -- 4.3442 -2.3759 1.8551 E-M angle -- 69.2121 179.0537 82.9801 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 0.05 0.00 -0.03 0.04 0.01 -0.04 2 6 -0.01 -0.08 0.09 -0.01 -0.08 0.09 0.00 -0.01 0.01 3 6 -0.05 0.03 -0.01 -0.05 0.03 -0.01 -0.05 0.03 -0.01 4 6 0.11 0.01 -0.06 0.11 0.01 -0.06 0.02 0.00 -0.01 5 6 0.00 -0.02 0.02 0.00 -0.02 0.02 0.03 -0.03 0.04 6 6 -0.10 0.06 -0.02 -0.10 0.06 -0.02 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.03 -0.01 8 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.03 -0.01 9 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.03 0.03 0.04 10 6 -0.10 -0.06 -0.02 0.10 0.06 0.02 -0.01 0.00 0.00 11 6 0.05 0.00 -0.03 -0.05 0.00 0.03 0.04 -0.01 -0.04 12 6 -0.01 0.08 0.09 0.01 -0.08 -0.09 0.00 0.01 0.01 13 6 -0.05 -0.03 -0.01 0.05 0.03 0.01 -0.05 -0.03 -0.01 14 6 0.11 -0.01 -0.06 -0.11 0.01 0.06 0.02 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.03 16 1 0.12 0.01 -0.07 0.11 0.01 -0.06 -0.18 -0.01 0.10 17 1 0.01 0.19 -0.22 0.01 0.19 -0.22 0.00 -0.07 0.08 18 1 -0.13 0.08 -0.03 -0.13 0.08 -0.03 0.12 -0.09 0.04 19 1 -0.33 -0.07 0.20 -0.34 -0.07 0.21 0.06 0.00 -0.03 20 1 0.32 -0.23 0.10 0.32 -0.22 0.10 -0.13 0.08 -0.02 21 1 0.02 0.00 0.01 0.01 -0.01 0.00 0.50 -0.32 0.14 22 1 0.02 0.00 0.01 -0.01 -0.01 0.00 0.50 0.32 0.14 23 1 0.32 0.23 0.10 -0.32 -0.22 -0.10 -0.13 -0.08 -0.02 24 1 0.12 -0.01 -0.07 -0.11 0.01 0.06 -0.18 0.01 0.10 25 1 0.01 -0.19 -0.22 -0.01 0.19 0.22 0.00 0.07 0.08 26 1 -0.13 -0.08 -0.03 0.13 0.08 0.03 0.12 0.09 0.04 27 1 -0.33 0.07 0.20 0.33 -0.07 -0.21 0.06 0.00 -0.03 55 56 57 A A A Frequencies -- 1452.5031 1493.6715 1506.8915 Red. masses -- 2.2443 2.1775 2.2247 Frc consts -- 2.7897 2.8623 2.9763 IR Inten -- 6.2524 11.8910 25.0259 Dip. str. -- 17.1726 31.7593 66.2546 Rot. str. -- -10.7842 -54.8810 100.3936 E-M angle -- 179.9986 172.8436 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 -0.10 0.03 0.01 0.07 -0.04 0.01 2 6 0.01 -0.02 0.02 0.00 -0.06 0.07 0.01 0.06 -0.07 3 6 0.07 -0.02 -0.01 0.09 -0.02 -0.02 -0.07 0.01 0.02 4 6 -0.05 0.02 0.00 -0.06 0.04 -0.02 0.05 -0.04 0.02 5 6 -0.04 -0.02 0.03 0.00 -0.08 0.09 -0.01 0.07 -0.08 6 6 0.01 0.03 -0.03 0.06 0.01 -0.04 -0.07 0.01 0.02 7 6 0.16 -0.06 0.05 -0.01 0.02 -0.02 0.09 -0.05 0.05 8 6 -0.16 -0.06 -0.05 -0.01 -0.02 -0.02 -0.09 -0.05 -0.05 9 6 0.04 -0.02 -0.03 0.00 0.08 0.09 0.01 0.07 0.08 10 6 -0.01 0.03 0.03 0.06 -0.01 -0.04 0.07 0.01 -0.02 11 6 0.07 0.00 -0.04 -0.10 -0.03 0.01 -0.07 -0.04 -0.01 12 6 -0.01 -0.02 -0.02 0.00 0.06 0.07 -0.01 0.06 0.07 13 6 -0.07 -0.02 0.01 0.09 0.02 -0.02 0.07 0.01 -0.02 14 6 0.05 0.02 0.00 -0.06 -0.04 -0.02 -0.05 -0.04 -0.02 15 8 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 16 1 0.26 0.04 -0.17 0.20 0.08 -0.18 -0.10 -0.07 0.12 17 1 0.02 0.18 -0.21 0.02 0.29 -0.33 -0.01 -0.25 0.28 18 1 -0.11 0.11 -0.07 -0.17 0.17 -0.10 0.16 -0.15 0.09 19 1 0.05 0.03 -0.07 0.10 0.08 -0.12 -0.07 -0.07 0.09 20 1 0.08 -0.02 -0.03 -0.09 0.12 -0.09 0.14 -0.14 0.09 21 1 -0.42 0.19 -0.12 0.19 -0.09 0.04 -0.35 0.16 -0.07 22 1 0.42 0.19 0.12 0.19 0.09 0.04 0.35 0.16 0.07 23 1 -0.08 -0.02 0.03 -0.09 -0.12 -0.09 -0.14 -0.14 -0.09 24 1 -0.26 0.04 0.17 0.20 -0.08 -0.18 0.10 -0.07 -0.12 25 1 -0.02 0.18 0.21 0.02 -0.29 -0.33 0.01 -0.25 -0.28 26 1 0.11 0.11 0.07 -0.17 -0.17 -0.10 -0.16 -0.15 -0.09 27 1 -0.05 0.03 0.07 0.10 -0.08 -0.12 0.07 -0.07 -0.09 58 59 60 A A A Frequencies -- 1539.5440 1539.8817 1638.0922 Red. masses -- 2.3249 2.2816 5.5549 Frc consts -- 3.2467 3.1876 8.7823 IR Inten -- 0.1182 31.9460 0.8301 Dip. str. -- 0.3064 82.7630 2.0217 Rot. str. -- -0.0739 0.6162 1.4292 E-M angle -- 179.0803 89.1112 56.4913 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.07 0.08 0.03 -0.07 0.06 0.08 -0.12 2 6 -0.07 0.02 0.01 -0.07 0.02 0.01 -0.01 -0.17 0.19 3 6 0.08 -0.07 0.04 0.08 -0.07 0.04 -0.03 0.10 -0.10 4 6 0.05 0.04 -0.06 0.04 0.04 -0.06 -0.08 -0.07 0.11 5 6 -0.10 0.02 0.02 -0.10 0.02 0.02 0.01 0.14 -0.17 6 6 0.04 -0.05 0.04 0.04 -0.06 0.04 0.06 -0.11 0.09 7 6 0.05 -0.02 0.00 0.03 0.00 -0.01 0.00 -0.01 0.02 8 6 -0.05 -0.02 0.00 0.03 0.00 -0.01 0.00 0.01 0.02 9 6 0.10 0.02 -0.02 -0.10 -0.02 0.02 0.01 -0.14 -0.17 10 6 -0.04 -0.05 -0.04 0.04 0.06 0.04 0.06 0.11 0.09 11 6 -0.08 0.03 0.07 0.08 -0.03 -0.07 0.06 -0.08 -0.12 12 6 0.07 0.02 -0.01 -0.07 -0.02 0.01 -0.01 0.17 0.19 13 6 -0.08 -0.07 -0.04 0.08 0.07 0.04 -0.03 -0.10 -0.10 14 6 -0.05 0.04 0.06 0.04 -0.04 -0.06 -0.08 0.07 0.11 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.30 -0.02 0.16 -0.30 -0.02 0.16 -0.17 0.06 0.01 17 1 -0.09 0.01 0.03 -0.09 0.03 0.01 0.01 0.23 -0.26 18 1 -0.29 0.17 -0.05 -0.30 0.18 -0.06 0.16 -0.01 -0.06 19 1 -0.29 -0.01 0.13 -0.28 -0.01 0.12 0.20 -0.03 -0.05 20 1 -0.27 0.15 -0.04 -0.28 0.15 -0.04 -0.20 0.07 0.02 21 1 -0.02 0.02 -0.02 0.02 0.01 -0.01 -0.13 0.05 -0.02 22 1 0.02 0.02 0.02 0.02 -0.01 -0.01 -0.13 -0.05 -0.02 23 1 0.27 0.15 0.04 -0.28 -0.15 -0.04 -0.20 -0.07 0.02 24 1 0.30 -0.02 -0.16 -0.30 0.02 0.16 -0.17 -0.06 0.01 25 1 0.09 0.01 -0.03 -0.09 -0.03 0.01 0.01 -0.23 -0.26 26 1 0.29 0.17 0.05 -0.30 -0.18 -0.06 0.16 0.01 -0.06 27 1 0.29 -0.01 -0.13 -0.28 0.01 0.12 0.20 0.03 -0.05 61 62 63 A A A Frequencies -- 1639.4936 1660.3555 1660.9728 Red. masses -- 5.5353 5.4810 5.5245 Frc consts -- 8.7662 8.9025 8.9798 IR Inten -- 0.1620 0.0071 16.5568 Dip. str. -- 0.3942 0.0172 39.7668 Rot. str. -- -1.6598 0.1497 0.7831 E-M angle -- 179.9921 0.3292 87.2671 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.12 -0.18 0.02 0.07 0.18 -0.02 -0.07 2 6 -0.01 -0.17 0.19 0.09 -0.02 -0.02 -0.09 0.03 0.01 3 6 -0.04 0.11 -0.10 -0.18 0.08 0.00 0.18 -0.08 0.00 4 6 -0.07 -0.07 0.11 0.20 -0.01 -0.08 -0.20 0.01 0.08 5 6 0.00 0.15 -0.17 -0.15 0.04 0.03 0.15 -0.04 -0.02 6 6 0.06 -0.11 0.09 0.20 -0.09 0.01 -0.20 0.10 -0.01 7 6 0.02 -0.03 0.03 0.02 -0.01 -0.01 -0.03 0.00 0.00 8 6 -0.02 -0.03 -0.03 -0.02 -0.01 0.01 -0.03 0.00 0.00 9 6 0.00 0.15 0.17 0.15 0.04 -0.03 0.15 0.04 -0.02 10 6 -0.06 -0.11 -0.09 -0.20 -0.09 -0.01 -0.20 -0.10 -0.01 11 6 -0.06 0.08 0.12 0.18 0.02 -0.07 0.18 0.02 -0.06 12 6 0.01 -0.17 -0.19 -0.09 -0.02 0.02 -0.09 -0.03 0.01 13 6 0.04 0.11 0.10 0.18 0.08 0.00 0.18 0.08 0.00 14 6 0.07 -0.07 -0.11 -0.20 -0.01 0.08 -0.20 -0.01 0.08 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 0.06 0.01 0.16 0.07 -0.15 -0.15 -0.07 0.15 17 1 0.01 0.22 -0.25 0.10 -0.03 -0.02 -0.10 0.02 0.02 18 1 0.16 -0.02 -0.06 0.15 -0.15 0.09 -0.15 0.15 -0.09 19 1 0.19 -0.04 -0.05 -0.22 -0.08 0.18 0.22 0.09 -0.18 20 1 -0.20 0.06 0.02 -0.21 0.19 -0.11 0.22 -0.19 0.11 21 1 -0.16 0.07 -0.02 0.01 0.02 -0.01 0.00 -0.02 0.01 22 1 0.16 0.07 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 23 1 0.20 0.06 -0.02 0.21 0.19 0.11 0.22 0.19 0.11 24 1 0.17 0.06 -0.01 -0.16 0.07 0.15 -0.15 0.07 0.15 25 1 -0.01 0.22 0.25 -0.10 -0.03 0.02 -0.10 -0.02 0.02 26 1 -0.16 -0.02 0.06 -0.15 -0.15 -0.09 -0.15 -0.15 -0.09 27 1 -0.19 -0.04 0.05 0.22 -0.08 -0.18 0.22 -0.09 -0.18 64 65 66 A A A Frequencies -- 3114.8673 3120.4404 3175.4480 Red. masses -- 1.0901 1.0870 1.0869 Frc consts -- 6.2317 6.2359 6.4574 IR Inten -- 2.3420 51.4571 0.7802 Dip. str. -- 2.9995 65.7865 0.9801 Rot. str. -- 10.7511 -10.0839 5.4794 E-M angle -- 0.0014 121.7591 44.4468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.04 7 6 0.02 0.01 -0.06 0.02 0.01 -0.05 0.00 0.00 0.00 8 6 -0.02 0.01 0.06 0.02 -0.01 -0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.27 -0.22 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.05 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.07 0.11 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.03 20 1 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.32 -0.29 0.48 21 1 -0.25 -0.14 0.64 -0.24 -0.14 0.65 -0.01 0.00 0.02 22 1 0.25 -0.14 -0.64 -0.24 0.14 0.65 0.01 0.00 -0.01 23 1 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.24 -0.21 -0.35 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.20 0.16 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.04 0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 -0.08 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.02 67 68 69 A A A Frequencies -- 3175.4491 3183.1449 3183.2203 Red. masses -- 1.0869 1.0874 1.0874 Frc consts -- 6.4575 6.4915 6.4919 IR Inten -- 16.7741 0.7888 0.4642 Dip. str. -- 21.0737 0.9886 0.5818 Rot. str. -- -5.0724 0.3729 0.0658 E-M angle -- 112.5731 80.5410 1.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.03 0.01 0.01 0.03 -0.01 -0.01 3 6 0.00 0.00 -0.01 0.02 0.02 -0.03 -0.02 -0.02 0.03 4 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.03 -0.04 -0.01 0.01 0.02 -0.01 0.01 0.02 11 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.01 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.02 -0.02 -0.03 14 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.20 -0.16 -0.03 0.05 -0.04 0.03 -0.04 0.03 17 1 0.15 -0.04 -0.03 0.36 -0.09 -0.07 -0.37 0.09 0.07 18 1 -0.06 -0.05 0.08 -0.24 -0.22 0.34 0.24 0.22 -0.34 19 1 -0.02 0.03 -0.02 -0.08 0.13 -0.10 0.08 -0.14 0.10 20 1 -0.24 -0.22 0.35 0.15 0.13 -0.22 -0.15 -0.13 0.22 21 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 22 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 -0.32 0.29 0.48 0.15 -0.13 -0.22 0.15 -0.13 -0.22 24 1 -0.17 -0.27 -0.22 -0.03 -0.05 -0.04 -0.03 -0.04 -0.03 25 1 0.21 0.05 -0.04 0.36 0.09 -0.07 0.36 0.09 -0.07 26 1 -0.08 0.07 0.11 -0.24 0.22 0.34 -0.24 0.22 0.34 27 1 -0.02 -0.04 -0.03 -0.08 -0.14 -0.10 -0.08 -0.14 -0.10 70 71 72 A A A Frequencies -- 3192.8176 3192.8241 3202.7943 Red. masses -- 1.0914 1.0914 1.0941 Frc consts -- 6.5552 6.5553 6.6122 IR Inten -- 44.3637 10.9280 41.0837 Dip. str. -- 55.4320 13.6544 51.1738 Rot. str. -- -74.0857 73.8869 -84.5668 E-M angle -- 137.8393 2.6265 130.2528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.02 -0.02 0.02 0.01 -0.02 0.02 2 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 -0.01 3 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.01 0.00 0.00 4 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.02 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 11 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.01 0.02 0.02 12 6 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.01 -0.01 13 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 14 6 0.01 0.02 0.01 0.01 0.02 0.01 0.02 0.03 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.19 -0.29 0.23 -0.18 0.28 -0.22 -0.17 0.27 -0.22 17 1 -0.29 0.08 0.05 0.28 -0.07 -0.05 -0.31 0.08 0.06 18 1 -0.18 -0.16 0.26 0.17 0.16 -0.25 0.04 0.03 -0.05 19 1 -0.12 0.19 -0.14 0.11 -0.18 0.14 -0.21 0.34 -0.26 20 1 -0.12 -0.11 0.18 0.12 0.11 -0.17 0.07 0.06 -0.11 21 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 1 -0.12 0.11 0.17 -0.12 0.11 0.18 0.07 -0.06 -0.10 24 1 0.18 0.28 0.22 0.19 0.29 0.23 -0.17 -0.26 -0.21 25 1 -0.28 -0.07 0.05 -0.29 -0.08 0.05 -0.30 -0.08 0.06 26 1 -0.17 0.16 0.25 -0.18 0.16 0.26 0.04 -0.03 -0.05 27 1 -0.11 -0.18 -0.14 -0.12 -0.19 -0.14 -0.21 -0.33 -0.25 73 74 75 A A A Frequencies -- 3202.8352 3209.6468 3209.7310 Red. masses -- 1.0940 1.0976 1.0977 Frc consts -- 6.6119 6.6623 6.6630 IR Inten -- 28.4447 38.5013 0.0118 Dip. str. -- 35.4302 47.8548 0.0147 Rot. str. -- 86.5157 -2.5604 1.0875 E-M angle -- 0.9800 142.8407 3.7116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 2 6 -0.03 0.01 0.01 -0.03 0.01 0.01 0.03 -0.01 -0.01 3 6 0.01 0.00 0.00 -0.02 -0.02 0.02 0.02 0.02 -0.02 4 6 -0.02 0.03 -0.02 0.02 -0.03 0.02 -0.02 0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 12 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.01 13 6 -0.01 0.00 0.00 -0.02 0.02 0.02 -0.02 0.02 0.02 14 6 0.02 0.03 0.02 0.02 0.03 0.02 0.02 0.03 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 -0.26 0.21 0.11 -0.17 0.14 -0.11 0.18 -0.15 17 1 0.30 -0.07 -0.06 0.33 -0.09 -0.06 -0.34 0.09 0.06 18 1 -0.04 -0.03 0.05 0.18 0.17 -0.26 -0.18 -0.17 0.26 19 1 0.21 -0.33 0.26 -0.19 0.29 -0.23 0.18 -0.29 0.22 20 1 -0.07 -0.06 0.10 -0.04 -0.04 0.06 0.04 0.04 -0.06 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.07 -0.06 -0.11 -0.04 0.04 0.06 -0.05 0.04 0.06 24 1 -0.17 -0.27 -0.22 0.11 0.17 0.14 0.11 0.18 0.15 25 1 -0.30 -0.08 0.06 0.33 0.09 -0.06 0.34 0.09 -0.06 26 1 0.04 -0.03 -0.06 0.18 -0.17 -0.26 0.18 -0.17 -0.26 27 1 -0.21 -0.34 -0.26 -0.19 -0.29 -0.23 -0.18 -0.29 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 196.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 938.283486996.621567102.97486 X 1.00000 0.00000 -0.00279 Y 0.00000 1.00000 0.00000 Z 0.00279 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09231 0.01238 0.01219 Rotational constants (GHZ): 1.92345 0.25794 0.25408 Zero-point vibrational energy 578122.7 (Joules/Mol) 138.17465 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.23 78.30 82.58 140.35 241.16 (Kelvin) 319.95 340.13 494.00 543.68 600.83 600.83 628.67 737.53 758.89 902.67 908.28 908.82 914.12 1026.22 1026.71 1096.33 1106.53 1181.39 1231.93 1244.79 1246.07 1279.05 1281.53 1344.72 1357.04 1412.88 1412.91 1446.89 1447.03 1458.53 1458.62 1515.63 1518.47 1590.95 1592.30 1610.85 1628.55 1714.97 1714.99 1731.67 1739.44 1741.48 1795.44 1844.22 1906.93 1932.51 1962.01 1962.11 2006.30 2089.83 2149.06 2168.08 2215.06 2215.54 2356.85 2358.86 2388.88 2389.77 4481.59 4489.61 4568.76 4568.76 4579.83 4579.94 4593.75 4593.76 4608.10 4608.16 4617.96 4618.08 Zero-point correction= 0.220195 (Hartree/Particle) Thermal correction to Energy= 0.231891 Thermal correction to Enthalpy= 0.232835 Thermal correction to Gibbs Free Energy= 0.180775 Sum of electronic and zero-point Energies= -615.730294 Sum of electronic and thermal Energies= -615.718598 Sum of electronic and thermal Enthalpies= -615.717654 Sum of electronic and thermal Free Energies= -615.769714 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 145.514 46.663 109.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 32.211 Vibrational 143.736 40.702 35.632 Vibration 1 0.594 1.982 5.341 Vibration 2 0.596 1.976 4.650 Vibration 3 0.596 1.975 4.545 Vibration 4 0.603 1.951 3.503 Vibration 5 0.624 1.882 2.462 Vibration 6 0.648 1.807 1.940 Vibration 7 0.655 1.785 1.830 Vibration 8 0.722 1.589 1.197 Vibration 9 0.748 1.517 1.048 Vibration 10 0.781 1.432 0.900 Vibration 11 0.781 1.432 0.900 Vibration 12 0.797 1.390 0.836 Vibration 13 0.868 1.222 0.627 Vibration 14 0.882 1.189 0.593 Q Log10(Q) Ln(Q) Total Bot 0.706694D-83 -83.150769 -191.461720 Total V=0 0.135466D+19 18.131831 41.750085 Vib (Bot) 0.267867D-97 -97.572081 -224.668019 Vib (Bot) 1 0.539061D+01 0.731638 1.684658 Vib (Bot) 2 0.379669D+01 0.579405 1.334130 Vib (Bot) 3 0.359900D+01 0.556182 1.280655 Vib (Bot) 4 0.210486D+01 0.323224 0.744250 Vib (Bot) 5 0.120324D+01 0.080353 0.185020 Vib (Bot) 6 0.888604D+00 -0.051292 -0.118103 Vib (Bot) 7 0.830775D+00 -0.080517 -0.185397 Vib (Bot) 8 0.539663D+00 -0.267877 -0.616810 Vib (Bot) 9 0.479182D+00 -0.319499 -0.735674 Vib (Bot) 10 0.421248D+00 -0.375462 -0.864534 Vib (Bot) 11 0.421244D+00 -0.375466 -0.864542 Vib (Bot) 12 0.396588D+00 -0.401660 -0.924856 Vib (Bot) 13 0.317015D+00 -0.498920 -1.148805 Vib (Bot) 14 0.303927D+00 -0.517231 -1.190969 Vib (V=0) 0.513475D+04 3.710519 8.543786 Vib (V=0) 1 0.591375D+01 0.771863 1.777279 Vib (V=0) 2 0.432947D+01 0.636435 1.465446 Vib (V=0) 3 0.413356D+01 0.616325 1.419140 Vib (V=0) 4 0.266343D+01 0.425442 0.979616 Vib (V=0) 5 0.180299D+01 0.255994 0.589449 Vib (V=0) 6 0.151962D+01 0.181734 0.418458 Vib (V=0) 7 0.146963D+01 0.167209 0.385012 Vib (V=0) 8 0.123569D+01 0.091909 0.211627 Vib (V=0) 9 0.119254D+01 0.076474 0.176088 Vib (V=0) 10 0.115380D+01 0.062129 0.143058 Vib (V=0) 11 0.115379D+01 0.062128 0.143056 Vib (V=0) 12 0.113819D+01 0.056214 0.129436 Vib (V=0) 13 0.109203D+01 0.038234 0.088038 Vib (V=0) 14 0.108513D+01 0.035480 0.081695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107928D+09 8.033134 18.496976 Rotational 0.244443D+07 6.388178 14.709323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003192 -0.000000045 0.000002849 2 6 -0.000001620 -0.000007060 -0.000009675 3 6 0.000002336 0.000006963 0.000004045 4 6 0.000002983 -0.000009647 0.000009129 5 6 0.000001308 0.000004704 -0.000005286 6 6 -0.000008735 0.000004096 0.000000383 7 6 -0.000019573 -0.000000055 0.000006540 8 6 0.000019692 0.000000207 -0.000006425 9 6 -0.000001335 0.000004700 0.000005158 10 6 0.000008870 0.000003988 -0.000000356 11 6 -0.000003255 -0.000000117 -0.000002790 12 6 0.000001589 -0.000007027 0.000009606 13 6 -0.000002271 0.000006878 -0.000003937 14 6 -0.000003143 -0.000009445 -0.000009194 15 8 -0.000000025 0.000013125 -0.000000020 16 1 0.000000451 0.000001901 -0.000001469 17 1 -0.000000470 -0.000000868 0.000001244 18 1 -0.000001433 -0.000001301 -0.000000090 19 1 0.000000199 0.000004462 -0.000009012 20 1 0.000003571 0.000000379 -0.000001593 21 1 0.000003522 -0.000010236 -0.000003540 22 1 -0.000003630 -0.000010181 0.000003544 23 1 -0.000003567 0.000000390 0.000001564 24 1 -0.000000432 0.000001929 0.000001434 25 1 0.000000488 -0.000000855 -0.000001236 26 1 0.000001398 -0.000001292 0.000000071 27 1 -0.000000111 0.000004407 0.000009054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019692 RMS 0.000005740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012262 RMS 0.000002976 Search for a 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. ITU= 0 Eigenvalues --- 0.00282 0.00295 0.01629 0.01639 0.01755 Eigenvalues --- 0.01755 0.01759 0.01760 0.02083 0.02084 Eigenvalues --- 0.02391 0.02392 0.02474 0.02478 0.02654 Eigenvalues --- 0.02673 0.02795 0.02804 0.02835 0.02852 Eigenvalues --- 0.02871 0.03070 0.04181 0.09811 0.10189 Eigenvalues --- 0.10790 0.11059 0.11063 0.11574 0.11667 Eigenvalues --- 0.12028 0.12033 0.12375 0.12387 0.12850 Eigenvalues --- 0.12871 0.13892 0.18864 0.18931 0.19170 Eigenvalues --- 0.19253 0.19358 0.19498 0.19511 0.20147 Eigenvalues --- 0.22226 0.23909 0.26179 0.28022 0.29430 Eigenvalues --- 0.29643 0.33346 0.33932 0.34893 0.34915 Eigenvalues --- 0.35645 0.35651 0.35937 0.35938 0.35996 Eigenvalues --- 0.36002 0.36143 0.36143 0.36578 0.36634 Eigenvalues --- 0.41729 0.41736 0.42377 0.42436 0.46981 Eigenvalues --- 0.47005 0.47065 0.47076 0.50973 0.50985 Angle between quadratic step and forces= 63.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055728 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63981 0.00000 0.00000 0.00002 0.00002 2.63983 R2 2.63741 0.00000 0.00000 -0.00002 -0.00002 2.63739 R3 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R4 2.64167 -0.00001 0.00000 -0.00002 -0.00002 2.64165 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63515 0.00000 0.00000 0.00001 0.00001 2.63516 R7 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R8 2.64789 0.00000 0.00000 -0.00001 -0.00001 2.64788 R9 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R10 2.64657 0.00000 0.00000 0.00002 0.00002 2.64658 R11 2.81372 0.00000 0.00000 0.00000 0.00000 2.81371 R12 2.05414 0.00000 0.00000 0.00000 0.00000 2.05415 R13 2.81318 0.00001 0.00000 0.00006 0.00006 2.81324 R14 2.71749 -0.00001 0.00000 -0.00003 -0.00003 2.71746 R15 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 R16 2.81372 0.00000 0.00000 0.00000 0.00000 2.81371 R17 2.71749 -0.00001 0.00000 -0.00003 -0.00003 2.71746 R18 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 R19 2.64657 0.00000 0.00000 0.00002 0.00002 2.64658 R20 2.64789 0.00000 0.00000 -0.00001 -0.00001 2.64788 R21 2.63741 0.00000 0.00000 -0.00002 -0.00002 2.63739 R22 2.05414 0.00000 0.00000 0.00000 0.00000 2.05415 R23 2.63981 0.00000 0.00000 0.00002 0.00002 2.63983 R24 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R25 2.64167 -0.00001 0.00000 -0.00002 -0.00002 2.64165 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63515 0.00000 0.00000 0.00001 0.00001 2.63516 R28 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R29 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 A1 2.09615 0.00000 0.00000 -0.00001 -0.00001 2.09614 A2 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A3 2.09044 0.00000 0.00000 0.00000 0.00000 2.09045 A4 2.09003 0.00000 0.00000 0.00000 0.00000 2.09002 A5 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09641 A6 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A7 2.09794 0.00000 0.00000 0.00002 0.00002 2.09796 A8 2.09515 0.00000 0.00000 -0.00001 -0.00001 2.09514 A9 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A10 2.09861 0.00000 0.00000 -0.00002 -0.00002 2.09860 A11 2.10765 0.00000 0.00000 -0.00002 -0.00002 2.10763 A12 2.07679 0.00001 0.00000 0.00004 0.00004 2.07683 A13 2.08346 0.00000 0.00000 0.00001 0.00001 2.08347 A14 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A15 2.08977 0.00000 0.00000 0.00001 0.00001 2.08977 A16 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A17 2.09457 0.00000 0.00000 0.00003 0.00003 2.09460 A18 2.08849 0.00000 0.00000 -0.00003 -0.00003 2.08846 A19 2.13135 0.00001 0.00000 0.00004 0.00004 2.13139 A20 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A21 2.01991 0.00000 0.00000 0.00005 0.00005 2.01997 A22 2.02562 -0.00001 0.00000 -0.00004 -0.00004 2.02558 A23 1.99144 0.00000 0.00000 -0.00010 -0.00010 1.99134 A24 2.13135 0.00001 0.00000 0.00004 0.00004 2.13139 A25 2.02563 -0.00001 0.00000 -0.00004 -0.00004 2.02558 A26 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 A27 2.01991 0.00000 0.00000 0.00005 0.00005 2.01997 A28 1.99144 0.00000 0.00000 -0.00010 -0.00010 1.99134 A29 2.08976 0.00000 0.00000 0.00001 0.00001 2.08977 A30 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A31 2.08347 0.00000 0.00000 0.00001 0.00001 2.08347 A32 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A33 2.08849 0.00000 0.00000 -0.00003 -0.00003 2.08846 A34 2.09457 0.00000 0.00000 0.00003 0.00003 2.09460 A35 2.09615 0.00000 0.00000 -0.00001 -0.00001 2.09614 A36 2.09044 0.00000 0.00000 0.00000 0.00000 2.09045 A37 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A38 2.09003 0.00000 0.00000 0.00000 0.00000 2.09002 A39 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09641 A40 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A41 2.09795 0.00000 0.00000 0.00002 0.00002 2.09796 A42 2.09515 0.00000 0.00000 -0.00001 -0.00001 2.09514 A43 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A44 2.09861 0.00000 0.00000 -0.00002 -0.00002 2.09860 A45 2.07679 0.00001 0.00000 0.00004 0.00004 2.07683 A46 2.10765 0.00000 0.00000 -0.00002 -0.00002 2.10762 D1 0.00181 0.00000 0.00000 -0.00009 -0.00009 0.00173 D2 3.13708 0.00000 0.00000 -0.00009 -0.00009 3.13699 D3 -3.13413 0.00000 0.00000 -0.00010 -0.00010 -3.13423 D4 0.00113 0.00000 0.00000 -0.00010 -0.00010 0.00103 D5 0.00668 0.00000 0.00000 0.00002 0.00002 0.00670 D6 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13532 D7 -3.14054 0.00000 0.00000 0.00003 0.00003 -3.14051 D8 0.00063 0.00000 0.00000 0.00002 0.00002 0.00065 D9 -0.00528 0.00000 0.00000 0.00007 0.00007 -0.00521 D10 3.13179 0.00000 0.00000 0.00003 0.00003 3.13182 D11 -3.14054 0.00000 0.00000 0.00007 0.00007 -3.14047 D12 -0.00347 0.00000 0.00000 0.00003 0.00003 -0.00344 D13 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D14 3.12385 0.00000 0.00000 0.00016 0.00016 3.12402 D15 -3.13682 0.00000 0.00000 0.00005 0.00005 -3.13677 D16 -0.01323 0.00000 0.00000 0.00020 0.00020 -0.01303 D17 0.00814 0.00000 0.00000 -0.00008 -0.00008 0.00807 D18 -3.11161 0.00000 0.00000 -0.00022 -0.00022 -3.11183 D19 -3.11576 0.00000 0.00000 -0.00022 -0.00022 -3.11598 D20 0.04767 -0.00001 0.00000 -0.00036 -0.00036 0.04731 D21 -0.01162 0.00000 0.00000 0.00006 0.00006 -0.01156 D22 3.13040 0.00000 0.00000 0.00007 0.00007 3.13047 D23 3.10839 0.00000 0.00000 0.00020 0.00020 3.10859 D24 -0.03278 0.00000 0.00000 0.00021 0.00021 -0.03257 D25 0.88136 0.00000 0.00000 0.00054 0.00054 0.88190 D26 -0.31951 0.00000 0.00000 0.00055 0.00055 -0.31896 D27 -2.75867 0.00000 0.00000 0.00064 0.00064 -2.75803 D28 -2.23831 0.00000 0.00000 0.00040 0.00040 -2.23791 D29 2.84400 0.00000 0.00000 0.00041 0.00041 2.84441 D30 0.40484 0.00000 0.00000 0.00050 0.00050 0.40534 D31 2.61701 0.00001 0.00000 0.00005 0.00005 2.61706 D32 -0.02463 0.00000 0.00000 -0.00008 -0.00008 -0.02471 D33 -0.02463 0.00000 0.00000 -0.00007 -0.00007 -0.02471 D34 -2.66627 -0.00001 0.00000 -0.00021 -0.00021 -2.66647 D35 -2.23828 0.00000 0.00000 0.00037 0.00037 -2.23791 D36 0.88139 0.00000 0.00000 0.00051 0.00051 0.88190 D37 2.84403 0.00000 0.00000 0.00038 0.00038 2.84441 D38 -0.31948 0.00000 0.00000 0.00052 0.00052 -0.31896 D39 0.40487 0.00000 0.00000 0.00048 0.00048 0.40534 D40 -2.75864 0.00000 0.00000 0.00062 0.00062 -2.75803 D41 3.10839 0.00000 0.00000 0.00020 0.00020 3.10859 D42 -0.03278 0.00000 0.00000 0.00021 0.00021 -0.03257 D43 -0.01162 0.00000 0.00000 0.00006 0.00006 -0.01156 D44 3.13040 0.00000 0.00000 0.00007 0.00007 3.13047 D45 -3.11161 0.00000 0.00000 -0.00022 -0.00022 -3.11183 D46 0.04767 -0.00001 0.00000 -0.00036 -0.00036 0.04731 D47 0.00814 0.00000 0.00000 -0.00008 -0.00008 0.00807 D48 -3.11576 0.00000 0.00000 -0.00022 -0.00022 -3.11598 D49 0.00668 0.00000 0.00000 0.00002 0.00002 0.00670 D50 -3.14054 0.00000 0.00000 0.00003 0.00003 -3.14051 D51 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D52 0.00063 0.00000 0.00000 0.00002 0.00002 0.00065 D53 0.00181 0.00000 0.00000 -0.00009 -0.00009 0.00173 D54 3.13708 0.00000 0.00000 -0.00009 -0.00009 3.13699 D55 -3.13413 0.00000 0.00000 -0.00010 -0.00010 -3.13423 D56 0.00113 0.00000 0.00000 -0.00010 -0.00010 0.00103 D57 -0.00528 0.00000 0.00000 0.00007 0.00007 -0.00521 D58 3.13179 0.00000 0.00000 0.00003 0.00003 3.13182 D59 -3.14054 0.00000 0.00000 0.00007 0.00007 -3.14047 D60 -0.00347 0.00000 0.00000 0.00003 0.00003 -0.00344 D61 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D62 3.12386 0.00000 0.00000 0.00016 0.00016 3.12402 D63 -3.13682 0.00000 0.00000 0.00005 0.00005 -3.13677 D64 -0.01323 0.00000 0.00000 0.00020 0.00020 -0.01303 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-1.567826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,16) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3945 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4012 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,7) 1.489 -DE/DX = 0.0 ! ! R12 R(6,20) 1.087 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4887 -DE/DX = 0.0 ! ! R14 R(7,15) 1.438 -DE/DX = 0.0 ! ! R15 R(7,21) 1.0913 -DE/DX = 0.0 ! ! R16 R(8,9) 1.489 -DE/DX = 0.0 ! ! R17 R(8,15) 1.438 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0913 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4005 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4012 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3957 -DE/DX = 0.0 ! ! R22 R(10,23) 1.087 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3969 -DE/DX = 0.0 ! ! R24 R(11,24) 1.086 -DE/DX = 0.0 ! ! R25 R(12,13) 1.3979 -DE/DX = 0.0 ! ! R26 R(12,25) 1.0859 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3945 -DE/DX = 0.0 ! ! R28 R(13,26) 1.0861 -DE/DX = 0.0 ! ! R29 R(14,27) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1004 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1252 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7737 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7497 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1162 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.1331 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2034 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.0433 -DE/DX = 0.0 ! ! A9 A(4,3,18) 119.7528 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2418 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.7592 -DE/DX = 0.0 ! ! A12 A(5,4,19) 118.9911 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3737 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.8798 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.7348 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3279 -DE/DX = 0.0 ! ! A17 A(1,6,20) 120.0102 -DE/DX = 0.0 ! ! A18 A(5,6,20) 119.6619 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.1174 -DE/DX = 0.0 ! ! A20 A(5,7,15) 117.5869 -DE/DX = 0.0 ! ! A21 A(5,7,21) 115.7325 -DE/DX = 0.0 ! ! A22 A(8,7,21) 116.0597 -DE/DX = 0.0 ! ! A23 A(15,7,21) 114.1011 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.1173 -DE/DX = 0.0 ! ! A25 A(7,8,22) 116.0598 -DE/DX = 0.0 ! ! A26 A(9,8,15) 117.5869 -DE/DX = 0.0 ! ! A27 A(9,8,22) 115.7325 -DE/DX = 0.0 ! ! A28 A(15,8,22) 114.1012 -DE/DX = 0.0 ! ! A29 A(8,9,10) 119.7347 -DE/DX = 0.0 ! ! A30 A(8,9,14) 120.8798 -DE/DX = 0.0 ! ! A31 A(10,9,14) 119.3738 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.3278 -DE/DX = 0.0 ! ! A33 A(9,10,23) 119.6619 -DE/DX = 0.0 ! ! A34 A(11,10,23) 120.0102 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.1004 -DE/DX = 0.0 ! ! A36 A(10,11,24) 119.7737 -DE/DX = 0.0 ! ! A37 A(12,11,24) 120.1252 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.7497 -DE/DX = 0.0 ! ! A39 A(11,12,25) 120.1162 -DE/DX = 0.0 ! ! A40 A(13,12,25) 120.1331 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.2034 -DE/DX = 0.0 ! ! A42 A(12,13,26) 120.0433 -DE/DX = 0.0 ! ! A43 A(14,13,26) 119.7528 -DE/DX = 0.0 ! ! A44 A(9,14,13) 120.2417 -DE/DX = 0.0 ! ! A45 A(9,14,27) 118.991 -DE/DX = 0.0 ! ! A46 A(13,14,27) 120.7593 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.104 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.7412 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5725 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) 0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3827 -DE/DX = 0.0 ! ! D6 D(2,1,6,20) -179.6415 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.9397 -DE/DX = 0.0 ! ! D8 D(16,1,6,20) 0.0361 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3025 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.4385 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.9397 -DE/DX = 0.0 ! ! D12 D(17,2,3,18) -0.1987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0153 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 178.9836 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.7265 -DE/DX = 0.0 ! ! D16 D(18,3,4,19) -0.7582 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.4666 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.2821 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -178.5199 -DE/DX = 0.0 ! ! D20 D(19,4,5,7) 2.7314 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6656 -DE/DX = 0.0 ! ! D22 D(4,5,6,20) 179.3585 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.0976 -DE/DX = 0.0 ! ! D24 D(7,5,6,20) -1.8782 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 50.4984 -DE/DX = 0.0 ! ! D26 D(4,5,7,15) -18.3066 -DE/DX = 0.0 ! ! D27 D(4,5,7,21) -158.0603 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -128.2458 -DE/DX = 0.0 ! ! D29 D(6,5,7,15) 162.9492 -DE/DX = 0.0 ! ! D30 D(6,5,7,21) 23.1955 -DE/DX = 0.0 ! ! D31 D(5,7,8,9) 149.9434 -DE/DX = 0.0 ! ! D32 D(5,7,8,22) -1.4111 -DE/DX = 0.0 ! ! D33 D(21,7,8,9) -1.4113 -DE/DX = 0.0 ! ! D34 D(21,7,8,22) -152.7659 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -128.244 -DE/DX = 0.0 ! ! D36 D(7,8,9,14) 50.5002 -DE/DX = 0.0 ! ! D37 D(15,8,9,10) 162.951 -DE/DX = 0.0 ! ! D38 D(15,8,9,14) -18.3049 -DE/DX = 0.0 ! ! D39 D(22,8,9,10) 23.1972 -DE/DX = 0.0 ! ! D40 D(22,8,9,14) -158.0586 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) 178.0976 -DE/DX = 0.0 ! ! D42 D(8,9,10,23) -1.8782 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) -0.6656 -DE/DX = 0.0 ! ! D44 D(14,9,10,23) 179.3586 -DE/DX = 0.0 ! ! D45 D(8,9,14,13) -178.2821 -DE/DX = 0.0 ! ! D46 D(8,9,14,27) 2.7313 -DE/DX = 0.0 ! ! D47 D(10,9,14,13) 0.4665 -DE/DX = 0.0 ! ! D48 D(10,9,14,27) -178.52 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) 0.3827 -DE/DX = 0.0 ! ! D50 D(9,10,11,24) -179.9397 -DE/DX = 0.0 ! ! D51 D(23,10,11,12) -179.6415 -DE/DX = 0.0 ! ! D52 D(23,10,11,24) 0.0361 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 0.1039 -DE/DX = 0.0 ! ! D54 D(10,11,12,25) 179.7412 -DE/DX = 0.0 ! ! D55 D(24,11,12,13) -179.5725 -DE/DX = 0.0 ! ! D56 D(24,11,12,25) 0.0647 -DE/DX = 0.0 ! ! D57 D(11,12,13,14) -0.3025 -DE/DX = 0.0 ! ! D58 D(11,12,13,26) 179.4386 -DE/DX = 0.0 ! ! D59 D(25,12,13,14) -179.9397 -DE/DX = 0.0 ! ! D60 D(25,12,13,26) -0.1986 -DE/DX = 0.0 ! ! D61 D(12,13,14,9) 0.0154 -DE/DX = 0.0 ! ! D62 D(12,13,14,27) 178.9838 -DE/DX = 0.0 ! ! D63 D(26,13,14,9) -179.7265 -DE/DX = 0.0 ! ! D64 D(26,13,14,27) -0.7581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-4\Freq\RB3LYP\6-31G(d,p)\C14H12O1\SCAN-USER-1\19-Mar -2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq\\rr stilbene jq411 VCD\\0,1\C,-3.9012024581,1.1941436238,0.8 441702078\C,-4.6112215772,0.5650328254,-0.1812554518\C,-3.9848951172,- 0.4120910545,-0.9604226708\C,-2.6545314292,-0.7542766295,-0.7204925466 \C,-1.9366669313,-0.1215454736,0.3030769608\C,-2.5709033378,0.84958719 81,1.0879680104\C,-0.5046991295,-0.4485495508,0.5470578163\C,0.5047041 838,-0.4484793273,-0.5471269928\C,1.9366691748,-0.1214938514,-0.303102 4451\C,2.5708885901,0.8497673094,-1.0878484117\C,3.9011842024,1.194304 3237,-0.8440041755\C,4.6112164585,0.5650463441,0.18132232\C,3.98490655 87,-0.4122042719,0.960343625\C,2.6545462456,-0.7543712344,0.720367651\ 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