Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90766/Gau-13254.inp" -scrdir="/home/scan-user-1/run/90766/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13255. 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.6734411.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; --------------------- ss stilbene jq411 VCD --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.98427 0.40928 -0.96305 C -4.61343 -0.5624 -0.1794 C -3.90522 -1.18881 0.84893 C -2.57413 -0.84643 1.09156 C -1.93721 0.11957 0.30254 C -2.65312 0.74914 -0.72444 C -0.50515 0.44567 0.54673 C 0.50515 0.44567 -0.54673 C 1.93721 0.11957 -0.30254 C 2.65312 0.74914 0.72443 C 3.98427 0.40929 0.96305 C 4.61343 -0.5624 0.17941 C 3.90522 -1.18881 -0.84892 C 2.57413 -0.84644 -1.09156 O 0. 1.67614 0. H -4.53309 0.9056 -1.75808 H -5.65046 -0.82531 -0.36551 H -4.38991 -1.93977 1.4658 H -2.02615 -1.33028 1.89607 H -2.16089 1.51371 -1.31728 H -0.1304 0.21541 1.54541 H 0.1304 0.21541 -1.54541 H 2.16089 1.51372 1.31727 H 4.53309 0.90561 1.75808 H 5.65046 -0.82531 0.36552 H 4.38991 -1.93978 -1.46579 H 2.02614 -1.33029 -1.89606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 estimate D2E/DX2 ! ! R2 R(1,6) 1.3944 estimate D2E/DX2 ! ! R3 R(1,16) 1.0861 estimate D2E/DX2 ! ! R4 R(2,3) 1.3969 estimate D2E/DX2 ! ! R5 R(2,17) 1.0859 estimate D2E/DX2 ! ! R6 R(3,4) 1.3957 estimate D2E/DX2 ! ! R7 R(3,18) 1.086 estimate D2E/DX2 ! ! R8 R(4,5) 1.4005 estimate D2E/DX2 ! ! R9 R(4,19) 1.087 estimate D2E/DX2 ! ! R10 R(5,6) 1.4013 estimate D2E/DX2 ! ! R11 R(5,7) 1.4889 estimate D2E/DX2 ! ! R12 R(6,20) 1.0855 estimate D2E/DX2 ! ! R13 R(7,8) 1.4887 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) 1.0912 estimate D2E/DX2 ! ! R19 R(9,10) 1.4013 estimate D2E/DX2 ! ! R20 R(9,14) 1.4005 estimate D2E/DX2 ! ! R21 R(10,11) 1.3944 estimate D2E/DX2 ! ! R22 R(10,23) 1.0855 estimate D2E/DX2 ! ! R23 R(11,12) 1.3979 estimate D2E/DX2 ! ! R24 R(11,24) 1.0861 estimate D2E/DX2 ! ! R25 R(12,13) 1.3969 estimate D2E/DX2 ! ! R26 R(12,25) 1.0859 estimate D2E/DX2 ! ! R27 R(13,14) 1.3957 estimate D2E/DX2 ! ! R28 R(13,26) 1.086 estimate D2E/DX2 ! ! R29 R(14,27) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2082 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0376 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.7537 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7482 estimate D2E/DX2 ! ! A5 A(1,2,17) 120.1347 estimate D2E/DX2 ! ! A6 A(3,2,17) 120.1161 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0987 estimate D2E/DX2 ! ! A8 A(2,3,18) 120.1294 estimate D2E/DX2 ! ! A9 A(4,3,18) 119.7711 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.3313 estimate D2E/DX2 ! ! A11 A(3,4,19) 120.0174 estimate D2E/DX2 ! ! A12 A(5,4,19) 119.6513 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3704 estimate D2E/DX2 ! ! A14 A(4,5,7) 119.7422 estimate D2E/DX2 ! ! A15 A(6,5,7) 120.877 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2403 estimate D2E/DX2 ! ! A17 A(1,6,20) 120.737 estimate D2E/DX2 ! ! A18 A(5,6,20) 119.0152 estimate D2E/DX2 ! ! A19 A(5,7,8) 122.1587 estimate D2E/DX2 ! ! A20 A(5,7,15) 117.5749 estimate D2E/DX2 ! ! A21 A(5,7,21) 115.7339 estimate D2E/DX2 ! ! A22 A(8,7,21) 116.0481 estimate D2E/DX2 ! ! A23 A(15,7,21) 114.0689 estimate D2E/DX2 ! ! A24 A(7,8,9) 122.1586 estimate D2E/DX2 ! ! A25 A(7,8,22) 116.0481 estimate D2E/DX2 ! ! A26 A(9,8,15) 117.5749 estimate D2E/DX2 ! ! A27 A(9,8,22) 115.7339 estimate D2E/DX2 ! ! A28 A(15,8,22) 114.069 estimate D2E/DX2 ! ! A29 A(8,9,10) 120.877 estimate D2E/DX2 ! ! A30 A(8,9,14) 119.7422 estimate D2E/DX2 ! ! A31 A(10,9,14) 119.3704 estimate D2E/DX2 ! ! A32 A(9,10,11) 120.2403 estimate D2E/DX2 ! ! A33 A(9,10,23) 119.0152 estimate D2E/DX2 ! ! A34 A(11,10,23) 120.7369 estimate D2E/DX2 ! ! A35 A(10,11,12) 120.2081 estimate D2E/DX2 ! ! A36 A(10,11,24) 119.7537 estimate D2E/DX2 ! ! A37 A(12,11,24) 120.0376 estimate D2E/DX2 ! ! A38 A(11,12,13) 119.7483 estimate D2E/DX2 ! ! A39 A(11,12,25) 120.1347 estimate D2E/DX2 ! ! A40 A(13,12,25) 120.1161 estimate D2E/DX2 ! ! A41 A(12,13,14) 120.0987 estimate D2E/DX2 ! ! A42 A(12,13,26) 120.1294 estimate D2E/DX2 ! ! A43 A(14,13,26) 119.7711 estimate D2E/DX2 ! ! A44 A(9,14,13) 120.3313 estimate D2E/DX2 ! ! A45 A(9,14,27) 119.6513 estimate D2E/DX2 ! ! A46 A(13,14,27) 120.0174 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2784 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 179.9286 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.4569 estimate D2E/DX2 ! ! D4 D(16,1,2,17) 0.1933 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0239 estimate D2E/DX2 ! ! D6 D(2,1,6,20) -179.0127 estimate D2E/DX2 ! ! D7 D(16,1,6,5) 179.7121 estimate D2E/DX2 ! ! D8 D(16,1,6,20) 0.7234 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0706 estimate D2E/DX2 ! ! D10 D(1,2,3,18) 179.5913 estimate D2E/DX2 ! ! D11 D(17,2,3,4) -179.7209 estimate D2E/DX2 ! ! D12 D(17,2,3,18) -0.059 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.3926 estimate D2E/DX2 ! ! D14 D(2,3,4,19) 179.6207 estimate D2E/DX2 ! ! D15 D(18,3,4,5) 179.9443 estimate D2E/DX2 ! ! D16 D(18,3,4,19) -0.0424 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.6429 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -178.1902 estimate D2E/DX2 ! ! D19 D(19,4,5,6) -179.3704 estimate D2E/DX2 ! ! D20 D(19,4,5,7) 1.7965 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.4346 estimate D2E/DX2 ! ! D22 D(4,5,6,20) 178.5714 estimate D2E/DX2 ! ! D23 D(7,5,6,1) 178.3849 estimate D2E/DX2 ! ! D24 D(7,5,6,20) -2.6091 estimate D2E/DX2 ! ! D25 D(4,5,7,8) 128.5786 estimate D2E/DX2 ! ! D26 D(4,5,7,15) -162.6092 estimate D2E/DX2 ! ! D27 D(4,5,7,21) -22.9268 estimate D2E/DX2 ! ! D28 D(6,5,7,8) -50.2365 estimate D2E/DX2 ! ! D29 D(6,5,7,15) 18.5757 estimate D2E/DX2 ! ! D30 D(6,5,7,21) 158.258 estimate D2E/DX2 ! ! D31 D(5,7,8,9) -150.0118 estimate D2E/DX2 ! ! D32 D(5,7,8,22) 1.4105 estimate D2E/DX2 ! ! D33 D(21,7,8,9) 1.4107 estimate D2E/DX2 ! ! D34 D(21,7,8,22) 152.833 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -50.2371 estimate D2E/DX2 ! ! D36 D(7,8,9,14) 128.5781 estimate D2E/DX2 ! ! D37 D(15,8,9,10) 18.5751 estimate D2E/DX2 ! ! D38 D(15,8,9,14) -162.6098 estimate D2E/DX2 ! ! D39 D(22,8,9,10) 158.2576 estimate D2E/DX2 ! ! D40 D(22,8,9,14) -22.9272 estimate D2E/DX2 ! ! D41 D(8,9,10,11) 178.3849 estimate D2E/DX2 ! ! D42 D(8,9,10,23) -2.6089 estimate D2E/DX2 ! ! D43 D(14,9,10,11) -0.4347 estimate D2E/DX2 ! ! D44 D(14,9,10,23) 178.5715 estimate D2E/DX2 ! ! D45 D(8,9,14,13) -178.1903 estimate D2E/DX2 ! ! D46 D(8,9,14,27) 1.7965 estimate D2E/DX2 ! ! D47 D(10,9,14,13) 0.6429 estimate D2E/DX2 ! ! D48 D(10,9,14,27) -179.3704 estimate D2E/DX2 ! ! D49 D(9,10,11,12) -0.0239 estimate D2E/DX2 ! ! D50 D(9,10,11,24) 179.7122 estimate D2E/DX2 ! ! D51 D(23,10,11,12) -179.0128 estimate D2E/DX2 ! ! D52 D(23,10,11,24) 0.7233 estimate D2E/DX2 ! ! D53 D(10,11,12,13) 0.2784 estimate D2E/DX2 ! ! D54 D(10,11,12,25) 179.9285 estimate D2E/DX2 ! ! D55 D(24,11,12,13) -179.4569 estimate D2E/DX2 ! ! D56 D(24,11,12,25) 0.1932 estimate D2E/DX2 ! ! D57 D(11,12,13,14) -0.0707 estimate D2E/DX2 ! ! D58 D(11,12,13,26) 179.5914 estimate D2E/DX2 ! ! D59 D(25,12,13,14) -179.7209 estimate D2E/DX2 ! ! D60 D(25,12,13,26) -0.0588 estimate D2E/DX2 ! ! D61 D(12,13,14,9) -0.3925 estimate D2E/DX2 ! ! D62 D(12,13,14,27) 179.6208 estimate D2E/DX2 ! ! D63 D(26,13,14,9) 179.9442 estimate D2E/DX2 ! ! D64 D(26,13,14,27) -0.0425 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 -3.984268 0.409282 -0.963053 2 6 0 -4.613431 -0.562402 -0.179403 3 6 0 -3.905224 -1.188806 0.848929 4 6 0 -2.574131 -0.846434 1.091561 5 6 0 -1.937214 0.119568 0.302537 6 6 0 -2.653122 0.749137 -0.724441 7 6 0 -0.505151 0.445672 0.546727 8 6 0 0.505151 0.445673 -0.546730 9 6 0 1.937214 0.119568 -0.302538 10 6 0 2.653124 0.749144 0.724434 11 6 0 3.984270 0.409288 0.963048 12 6 0 4.613430 -0.562403 0.179405 13 6 0 3.905222 -1.188813 -0.848922 14 6 0 2.574129 -0.846441 -1.091555 15 8 0 0.000000 1.676135 -0.000001 16 1 0 -4.533089 0.905598 -1.758084 17 1 0 -5.650455 -0.825313 -0.365513 18 1 0 -4.389909 -1.939768 1.465798 19 1 0 -2.026145 -1.330277 1.896072 20 1 0 -2.160889 1.513712 -1.317280 21 1 0 -0.130396 0.215412 1.545409 22 1 0 0.130397 0.215412 -1.545411 23 1 0 2.160893 1.513723 1.317268 24 1 0 4.533093 0.905609 1.758075 25 1 0 5.650455 -0.825314 0.365516 26 1 0 4.389905 -1.939781 -1.465785 27 1 0 2.026141 -1.330289 -1.896062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397900 0.000000 3 C 2.417315 1.396927 0.000000 4 C 2.790474 2.419663 1.395671 0.000000 5 C 2.424063 2.803478 2.425582 1.400493 0.000000 6 C 1.394413 2.420746 2.792647 2.418667 1.401273 7 C 3.792758 4.292021 3.784619 2.499412 1.488884 8 C 4.508828 5.229821 4.906199 3.719612 2.606290 9 C 5.965246 6.587199 6.096868 4.819637 3.921391 10 C 6.856974 7.439079 6.839816 5.477668 4.652480 11 C 8.198016 8.727533 8.050531 6.678771 5.965248 12 C 8.727531 9.233835 8.567853 7.250775 6.587198 13 C 8.050527 8.567852 7.992857 6.772349 6.096866 14 C 6.678767 7.250774 6.772349 5.592010 4.819635 15 O 4.290312 5.130982 4.917250 3.765768 2.503443 16 H 1.086098 2.157247 3.402537 3.876546 3.406254 17 H 2.158114 1.085900 2.157041 3.404009 3.889377 18 H 3.403219 2.157263 1.085998 2.152320 3.407309 19 H 3.877487 3.404597 2.155797 1.087028 2.156227 20 H 2.161007 3.408809 3.877985 3.397583 2.148831 21 H 4.602423 4.865961 4.087327 2.702838 2.195110 22 H 4.160192 4.997487 4.898054 3.923724 2.774728 23 H 6.647004 7.241670 6.657385 5.295445 4.446103 24 H 8.955240 9.464025 8.741757 7.350274 6.678422 25 H 9.803939 10.281703 9.574801 8.256597 7.646534 26 H 8.711923 9.198479 8.644711 7.498881 6.884789 27 H 6.326265 6.900760 6.537284 5.506588 4.758582 6 7 8 9 10 6 C 0.000000 7 C 2.514307 0.000000 8 C 3.177792 1.488744 0.000000 9 C 4.652477 2.606289 1.488885 0.000000 10 C 5.500499 3.177794 2.514307 1.401272 0.000000 11 C 6.856974 4.508830 3.792759 2.424064 1.394413 12 C 7.439076 5.229820 4.292021 2.803477 2.420746 13 C 6.839812 4.906197 3.784620 2.425583 2.792647 14 C 5.477663 3.719609 2.499412 1.400493 2.418667 15 O 2.902274 1.438099 1.438098 2.503443 2.902272 16 H 2.151087 4.663472 5.202189 6.678419 7.604540 17 H 3.404663 5.377893 6.288063 7.646534 8.521521 18 H 3.878632 4.650415 5.805360 6.884792 7.575235 19 H 3.403550 2.699657 3.940652 4.758587 5.252836 20 H 1.085507 2.712324 2.973588 4.446098 5.284684 21 H 3.435292 1.091250 2.198633 2.774726 2.950738 22 H 2.950734 2.198632 1.091249 2.195110 3.435290 23 H 5.284686 2.973593 2.712324 2.148830 1.085507 24 H 7.604542 5.202193 4.663473 3.406255 2.151088 25 H 8.521519 6.288062 5.377895 3.889377 3.404663 26 H 7.575229 5.805356 4.650416 3.407309 3.878632 27 H 5.252829 3.940646 2.699657 2.156226 3.403549 11 12 13 14 15 11 C 0.000000 12 C 1.397899 0.000000 13 C 2.417315 1.396927 0.000000 14 C 2.790474 2.419662 1.395671 0.000000 15 O 4.290311 5.130982 4.917251 3.765769 0.000000 16 H 8.955238 9.464021 8.741752 7.350269 4.922751 17 H 9.803940 10.281702 9.574799 8.256595 6.190192 18 H 8.711928 9.198481 8.644713 7.498883 5.873212 19 H 6.326271 6.900763 6.537287 5.506590 4.091316 20 H 6.647001 7.241665 6.657380 5.295439 2.535951 21 H 4.160193 4.997484 4.898049 3.923718 2.130495 22 H 4.602422 4.865960 4.087328 2.702840 2.130495 23 H 2.161007 3.408808 3.877984 3.397582 2.535948 24 H 1.086098 2.157246 3.402537 3.876546 4.922751 25 H 2.158115 1.085901 2.157042 3.404010 6.190193 26 H 3.403218 2.157263 1.085997 2.152320 5.873214 27 H 3.877487 3.404596 2.155798 1.087029 4.091318 16 17 18 19 20 16 H 0.000000 17 H 2.486727 0.000000 18 H 4.302328 2.486903 0.000000 19 H 4.963543 4.301788 2.478708 0.000000 20 H 2.488261 4.307432 4.963928 4.293258 0.000000 21 H 5.547353 5.933446 4.774368 2.471029 3.742121 22 H 4.719077 5.991120 5.843402 4.345530 2.643410 23 H 7.391685 8.325863 7.406866 5.094569 5.061486 24 H 9.724147 10.545633 9.370249 6.931222 7.391684 25 H 10.545630 11.324530 10.161768 7.843964 8.325860 26 H 9.370242 10.161765 9.256312 7.269063 7.406860 27 H 6.931214 7.843960 7.269062 5.549892 5.094561 21 22 23 24 25 21 H 0.000000 22 H 3.101803 0.000000 23 H 2.643419 3.742119 0.000000 24 H 4.719081 5.547353 2.488262 0.000000 25 H 5.991118 5.933447 4.307432 2.486727 0.000000 26 H 5.843395 4.774370 4.963927 4.302327 2.486903 27 H 4.345523 2.471031 4.293257 4.963544 4.301789 26 27 26 H 0.000000 27 H 2.478709 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 -3.984268 0.409282 -0.963053 2 6 0 -4.613431 -0.562402 -0.179403 3 6 0 -3.905224 -1.188806 0.848929 4 6 0 -2.574131 -0.846434 1.091561 5 6 0 -1.937214 0.119568 0.302537 6 6 0 -2.653122 0.749137 -0.724441 7 6 0 -0.505151 0.445672 0.546727 8 6 0 0.505151 0.445673 -0.546730 9 6 0 1.937214 0.119568 -0.302538 10 6 0 2.653124 0.749144 0.724434 11 6 0 3.984270 0.409288 0.963048 12 6 0 4.613430 -0.562403 0.179405 13 6 0 3.905222 -1.188813 -0.848922 14 6 0 2.574129 -0.846441 -1.091555 15 8 0 0.000000 1.676135 -0.000001 16 1 0 -4.533089 0.905598 -1.758084 17 1 0 -5.650455 -0.825313 -0.365513 18 1 0 -4.389909 -1.939768 1.465798 19 1 0 -2.026145 -1.330277 1.896072 20 1 0 -2.160889 1.513712 -1.317280 21 1 0 -0.130396 0.215412 1.545409 22 1 0 0.130397 0.215412 -1.545411 23 1 0 2.160893 1.513723 1.317268 24 1 0 4.533093 0.905609 1.758075 25 1 0 5.650455 -0.825314 0.365516 26 1 0 4.389905 -1.939781 -1.465785 27 1 0 2.026141 -1.330289 -1.896062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263388 0.2576378 0.2540346 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 861.8661815759 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 = 861.8455550694 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= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 2114 382. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2120 1348. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.950488581 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 -- -1.07991 -0.85812 -0.85658 -0.76550 -0.76533 Alpha occ. eigenvalues -- -0.74705 -0.74630 -0.67600 -0.65174 -0.61181 Alpha occ. eigenvalues -- -0.60549 -0.58690 -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 -0.39813 -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 -0.00581 -0.00503 0.00168 0.09829 Alpha virt. eigenvalues -- 0.10020 0.11065 0.11494 0.11631 0.13790 Alpha virt. eigenvalues -- 0.14995 0.16073 0.16258 0.16474 0.16945 Alpha virt. eigenvalues -- 0.17220 0.19081 0.19674 0.20892 0.21682 Alpha virt. eigenvalues -- 0.25111 0.26267 0.27366 0.30148 0.30267 Alpha virt. eigenvalues -- 0.31829 0.32369 0.33632 0.33644 0.36117 Alpha virt. eigenvalues -- 0.37413 0.45029 0.46928 0.49893 0.51725 Alpha virt. eigenvalues -- 0.53126 0.53207 0.53605 0.53990 0.54777 Alpha virt. eigenvalues -- 0.55555 0.56792 0.57927 0.58101 0.58826 Alpha virt. eigenvalues -- 0.59155 0.59178 0.59678 0.59897 0.60906 Alpha virt. eigenvalues -- 0.61043 0.61085 0.61635 0.61982 0.62938 Alpha virt. eigenvalues -- 0.64718 0.64771 0.65352 0.66267 0.67500 Alpha virt. eigenvalues -- 0.71038 0.75111 0.76395 0.80868 0.80876 Alpha virt. eigenvalues -- 0.81391 0.81521 0.81933 0.82103 0.82188 Alpha virt. eigenvalues -- 0.83503 0.84192 0.86578 0.86895 0.88059 Alpha virt. eigenvalues -- 0.88716 0.89202 0.90727 0.91627 0.93300 Alpha virt. eigenvalues -- 0.94537 0.94876 0.96215 0.98191 0.99360 Alpha virt. eigenvalues -- 1.01751 1.07011 1.08540 1.08910 1.09509 Alpha virt. eigenvalues -- 1.12188 1.14576 1.15663 1.16100 1.19377 Alpha virt. eigenvalues -- 1.20417 1.24053 1.25906 1.27364 1.27438 Alpha virt. eigenvalues -- 1.32691 1.34087 1.36471 1.39918 1.39941 Alpha virt. eigenvalues -- 1.40446 1.40990 1.41590 1.41748 1.42280 Alpha virt. eigenvalues -- 1.43392 1.44003 1.46528 1.46739 1.51493 Alpha virt. eigenvalues -- 1.53510 1.54542 1.63693 1.71262 1.71780 Alpha virt. eigenvalues -- 1.74911 1.75897 1.77539 1.79050 1.80519 Alpha virt. eigenvalues -- 1.84845 1.86730 1.87495 1.87770 1.89357 Alpha virt. eigenvalues -- 1.89668 1.92336 1.92551 1.94241 1.94645 Alpha virt. eigenvalues -- 1.96340 1.96957 1.97037 1.99251 1.99619 Alpha virt. eigenvalues -- 2.00530 2.02077 2.03528 2.06681 2.07508 Alpha virt. eigenvalues -- 2.07665 2.08586 2.14336 2.16161 2.19412 Alpha virt. eigenvalues -- 2.21955 2.25923 2.26534 2.28125 2.29645 Alpha virt. eigenvalues -- 2.30741 2.31227 2.31406 2.35312 2.36686 Alpha virt. eigenvalues -- 2.37541 2.38101 2.38178 2.40885 2.40998 Alpha virt. eigenvalues -- 2.41984 2.42022 2.43839 2.44415 2.44693 Alpha virt. eigenvalues -- 2.48346 2.49262 2.49676 2.50529 2.51934 Alpha virt. eigenvalues -- 2.51959 2.55180 2.57570 2.59634 2.59826 Alpha virt. eigenvalues -- 2.60249 2.62602 2.64961 2.65788 2.65911 Alpha virt. eigenvalues -- 2.68124 2.68891 2.74289 2.75793 2.76534 Alpha virt. eigenvalues -- 2.77682 2.78602 2.80471 2.84845 2.90327 Alpha virt. eigenvalues -- 2.92143 2.94436 2.99215 3.02694 3.05300 Alpha virt. eigenvalues -- 3.05443 3.06384 3.19153 3.19635 3.23804 Alpha virt. eigenvalues -- 3.23877 3.24861 3.25102 3.31616 3.32813 Alpha virt. eigenvalues -- 3.40495 3.42060 3.45343 3.47354 3.51004 Alpha virt. eigenvalues -- 3.51247 3.89445 3.89976 3.97751 4.12991 Alpha virt. eigenvalues -- 4.13076 4.15505 4.15673 4.16617 4.16927 Alpha virt. eigenvalues -- 4.33155 4.38995 4.43455 4.43660 4.52569 Alpha virt. eigenvalues -- 4.57885 4.84156 4.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845129 0.541035 -0.030167 -0.044287 -0.021839 0.508763 2 C 0.541035 4.825137 0.544571 -0.042269 -0.033712 -0.040918 3 C -0.030167 0.544571 4.843354 0.506367 -0.013825 -0.043278 4 C -0.044287 -0.042269 0.506367 4.959376 0.510168 -0.050521 5 C -0.021839 -0.033712 -0.013825 0.510168 4.728052 0.522569 6 C 0.508763 -0.040918 -0.043278 -0.050521 0.522569 4.951298 7 C 0.006229 0.000391 0.006147 -0.052538 0.347960 -0.047612 8 C -0.000049 0.000019 -0.000167 0.002184 -0.027748 -0.007932 9 C 0.000003 0.000000 -0.000002 0.000021 0.001276 0.000461 10 C 0.000000 0.000000 0.000000 -0.000010 0.000461 -0.000012 11 C 0.000000 0.000000 0.000000 0.000000 0.000003 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 -0.000002 0.000000 14 C 0.000000 0.000000 0.000000 -0.000001 0.000021 -0.000010 15 O 0.000501 -0.000001 -0.000065 0.002085 -0.023973 -0.002301 16 H 0.370691 -0.040709 0.004378 0.000942 0.003505 -0.037764 17 H -0.040863 0.372520 -0.040703 0.004758 0.000616 0.004634 18 H 0.004478 -0.040425 0.369638 -0.036041 0.003209 0.000829 19 H 0.000306 0.004694 -0.042162 0.372289 -0.047438 0.005838 20 H -0.040676 0.004596 0.000120 0.006851 -0.041115 0.364909 21 H -0.000123 0.000008 -0.000020 -0.005599 -0.040714 0.005940 22 H -0.000310 -0.000003 -0.000002 -0.000234 0.000348 0.003820 23 H 0.000000 0.000000 0.000000 -0.000006 0.000100 -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 0.000018 -0.000003 7 8 9 10 11 12 1 C 0.006229 -0.000049 0.000003 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006147 -0.000167 -0.000002 0.000000 0.000000 0.000000 4 C -0.052538 0.002184 0.000021 -0.000010 0.000000 0.000000 5 C 0.347960 -0.027748 0.001276 0.000461 0.000003 0.000000 6 C -0.047612 -0.007932 0.000461 -0.000012 0.000000 0.000000 7 C 5.017537 0.258717 -0.027748 -0.007932 -0.000049 0.000019 8 C 0.258717 5.017536 0.347961 -0.047612 0.006229 0.000391 9 C -0.027748 0.347961 4.728053 0.522570 -0.021839 -0.033712 10 C -0.007932 -0.047612 0.522570 4.951298 0.508763 -0.040918 11 C -0.000049 0.006229 -0.021839 0.508763 4.845129 0.541035 12 C 0.000019 0.000391 -0.033712 -0.040918 0.541035 4.825137 13 C -0.000167 0.006147 -0.013825 -0.043278 -0.030168 0.544571 14 C 0.002184 -0.052539 0.510168 -0.050521 -0.044287 -0.042269 15 O 0.117226 0.117226 -0.023973 -0.002301 0.000501 -0.000001 16 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.008558 0.000203 0.000018 -0.000003 0.000000 0.000000 20 H -0.016597 0.001670 0.000100 -0.000001 0.000000 0.000000 21 H 0.373263 -0.030806 0.000348 0.003820 -0.000310 -0.000003 22 H -0.030806 0.373263 -0.040714 0.005940 -0.000123 0.000008 23 H 0.001670 -0.016597 -0.041115 0.364909 -0.040676 0.004596 24 H 0.000002 -0.000187 0.003505 -0.037764 0.370691 -0.040709 25 H 0.000000 0.000006 0.000616 0.004634 -0.040863 0.372520 26 H 0.000001 -0.000167 0.003209 0.000829 0.004478 -0.040425 27 H 0.000203 -0.008558 -0.047438 0.005838 0.000306 0.004694 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000501 0.370691 -0.040863 0.004478 2 C 0.000000 0.000000 -0.000001 -0.040709 0.372520 -0.040425 3 C 0.000000 0.000000 -0.000065 0.004378 -0.040703 0.369638 4 C 0.000000 -0.000001 0.002085 0.000942 0.004758 -0.036041 5 C -0.000002 0.000021 -0.023973 0.003505 0.000616 0.003209 6 C 0.000000 -0.000010 -0.002301 -0.037764 0.004634 0.000829 7 C -0.000167 0.002184 0.117226 -0.000187 0.000006 -0.000167 8 C 0.006147 -0.052539 0.117226 0.000002 0.000000 0.000001 9 C -0.013825 0.510168 -0.023973 0.000000 0.000000 0.000000 10 C -0.043278 -0.050521 -0.002301 0.000000 0.000000 0.000000 11 C -0.030168 -0.044287 0.000501 0.000000 0.000000 0.000000 12 C 0.544571 -0.042269 -0.000001 0.000000 0.000000 0.000000 13 C 4.843354 0.506367 -0.000065 0.000000 0.000000 0.000000 14 C 0.506367 4.959376 0.002085 0.000000 0.000000 0.000000 15 O -0.000065 0.002085 8.342247 0.000002 0.000000 0.000000 16 H 0.000000 0.000000 0.000002 0.609010 -0.005784 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005784 0.611028 -0.005769 18 H 0.000000 0.000000 0.000000 -0.000180 -0.005769 0.608329 19 H 0.000000 -0.000001 0.000031 0.000017 -0.000171 -0.005588 20 H 0.000000 -0.000006 0.013528 -0.005231 -0.000161 0.000016 21 H -0.000002 -0.000234 -0.032415 0.000002 0.000000 -0.000004 22 H -0.000020 -0.005599 -0.032415 0.000001 0.000000 0.000000 23 H 0.000120 0.006851 0.013528 0.000000 0.000000 0.000000 24 H 0.004378 0.000942 0.000002 0.000000 0.000000 0.000000 25 H -0.040703 0.004758 0.000000 0.000000 0.000000 0.000000 26 H 0.369638 -0.036041 0.000000 0.000000 0.000000 0.000000 27 H -0.042162 0.372289 0.000031 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000306 -0.040676 -0.000123 -0.000310 0.000000 0.000000 2 C 0.004694 0.004596 0.000008 -0.000003 0.000000 0.000000 3 C -0.042162 0.000120 -0.000020 -0.000002 0.000000 0.000000 4 C 0.372289 0.006851 -0.005599 -0.000234 -0.000006 0.000000 5 C -0.047438 -0.041115 -0.040714 0.000348 0.000100 0.000000 6 C 0.005838 0.364909 0.005940 0.003820 -0.000001 0.000000 7 C -0.008558 -0.016597 0.373263 -0.030806 0.001670 0.000002 8 C 0.000203 0.001670 -0.030806 0.373263 -0.016597 -0.000187 9 C 0.000018 0.000100 0.000348 -0.040714 -0.041115 0.003505 10 C -0.000003 -0.000001 0.003820 0.005940 0.364909 -0.037764 11 C 0.000000 0.000000 -0.000310 -0.000123 -0.040676 0.370691 12 C 0.000000 0.000000 -0.000003 0.000008 0.004596 -0.040709 13 C 0.000000 0.000000 -0.000002 -0.000020 0.000120 0.004378 14 C -0.000001 -0.000006 -0.000234 -0.005599 0.006851 0.000942 15 O 0.000031 0.013528 -0.032415 -0.032415 0.013528 0.000002 16 H 0.000017 -0.005231 0.000002 0.000001 0.000000 0.000000 17 H -0.000171 -0.000161 0.000000 0.000000 0.000000 0.000000 18 H -0.005588 0.000016 -0.000004 0.000000 0.000000 0.000000 19 H 0.615765 -0.000147 0.005806 -0.000008 -0.000001 0.000000 20 H -0.000147 0.605959 0.000302 -0.000377 -0.000002 0.000000 21 H 0.005806 0.000302 0.604235 0.002081 -0.000377 0.000001 22 H -0.000008 -0.000377 0.002081 0.604235 0.000302 0.000002 23 H -0.000001 -0.000002 -0.000377 0.000302 0.605959 -0.005231 24 H 0.000000 0.000000 0.000001 0.000002 -0.005231 0.609010 25 H 0.000000 0.000000 0.000000 0.000000 -0.000161 -0.005784 26 H 0.000000 0.000000 0.000000 -0.000004 0.000016 -0.000180 27 H 0.000000 -0.000001 -0.000008 0.005806 -0.000147 0.000017 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 0.000018 6 C 0.000000 0.000000 -0.000003 7 C 0.000000 0.000001 0.000203 8 C 0.000006 -0.000167 -0.008558 9 C 0.000616 0.003209 -0.047438 10 C 0.004634 0.000829 0.005838 11 C -0.040863 0.004478 0.000306 12 C 0.372520 -0.040425 0.004694 13 C -0.040703 0.369638 -0.042162 14 C 0.004758 -0.036041 0.372289 15 O 0.000000 0.000000 0.000031 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 0.000000 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 -0.000008 22 H 0.000000 -0.000004 0.005806 23 H -0.000161 0.000016 -0.000147 24 H -0.005784 -0.000180 0.000017 25 H 0.611028 -0.005769 -0.000171 26 H -0.005769 0.608328 -0.005588 27 H -0.000171 -0.005588 0.615765 Mulliken charges: 1 1 C -0.098819 2 C -0.094934 3 C -0.104184 4 C -0.133533 5 C 0.132060 6 C -0.138709 7 C 0.060806 8 C 0.060807 9 C 0.132059 10 C -0.138709 11 C -0.098819 12 C -0.094934 13 C -0.104183 14 C -0.133533 15 O -0.491480 16 H 0.101306 17 H 0.099889 18 H 0.101673 19 H 0.099113 20 H 0.106264 21 H 0.114810 22 H 0.114810 23 H 0.106263 24 H 0.101306 25 H 0.099889 26 H 0.101673 27 H 0.099113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002487 2 C 0.004955 3 C -0.002511 4 C -0.034420 5 C 0.132060 6 C -0.032446 7 C 0.175616 8 C 0.175617 9 C 0.132059 10 C -0.032446 11 C 0.002487 12 C 0.004954 13 C -0.002511 14 C -0.034421 15 O -0.491480 Electronic spatial extent (au): = 4308.3208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1664 Z= 0.0000 Tot= 2.1664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2294 YY= -89.3118 ZZ= -80.8952 XY= 0.0000 XZ= 2.3413 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2494 YY= -7.8331 ZZ= 0.5836 XY= 0.0000 XZ= 2.3413 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -2.9707 ZZZ= 0.0000 XYY= 0.0002 XXY= -20.2574 XXZ= 0.0001 XZZ= -0.0002 YZZ= 1.3162 YYZ= 0.0000 XYZ= 22.3204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4527.2309 YYYY= -482.6032 ZZZZ= -419.8064 XXXY= 0.0004 XXXZ= 106.4209 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 7.5799 ZZZY= -0.0002 XXYY= -896.3867 XXZZ= -886.4820 YYZZ= -132.4196 XXYZ= 0.0000 YYXZ= -16.0897 ZZXY= 0.0001 N-N= 8.618455550694D+02 E-N=-3.152874173815D+03 KE= 6.100345545472D+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 -0.000030787 0.000000875 -0.000021130 2 6 0.000011107 -0.000037672 0.000010805 3 6 0.000001803 0.000006964 0.000009720 4 6 0.000017996 -0.000002337 -0.000000897 5 6 -0.000035761 0.000027517 -0.000031065 6 6 0.000028049 -0.000007075 -0.000010534 7 6 0.000094854 0.000052991 -0.000014637 8 6 -0.000094343 0.000052747 0.000015578 9 6 0.000035694 0.000027632 0.000030846 10 6 -0.000027441 -0.000007545 0.000010619 11 6 0.000030349 0.000001218 0.000021284 12 6 -0.000009861 -0.000037745 -0.000010584 13 6 -0.000002356 0.000006787 -0.000009836 14 6 -0.000018027 -0.000002445 0.000000626 15 8 -0.000000067 -0.000012531 -0.000000119 16 1 0.000008009 -0.000001072 -0.000001906 17 1 0.000002064 0.000000338 -0.000001531 18 1 -0.000003264 0.000002853 -0.000005561 19 1 -0.000020347 0.000000391 -0.000006075 20 1 -0.000001318 0.000006799 0.000060624 21 1 -0.000015022 -0.000044228 0.000029832 22 1 0.000014776 -0.000044235 -0.000030492 23 1 0.000001061 0.000007223 -0.000060371 24 1 -0.000008184 -0.000001168 0.000001727 25 1 -0.000002786 0.000000467 0.000001424 26 1 0.000003311 0.000002829 0.000005464 27 1 0.000020491 0.000000421 0.000006190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094854 RMS 0.000025759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000045584 RMS 0.000017839 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 0.14436 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 0.30910 0.31481 0.33572 0.33572 Eigenvalues --- 0.34669 0.34669 0.35158 0.35158 0.35267 Eigenvalues --- 0.35268 0.35279 0.35279 0.35291 0.35291 Eigenvalues --- 0.35337 0.35337 0.38734 0.41755 0.41755 Eigenvalues --- 0.41880 0.41880 0.45636 0.45636 0.45774 Eigenvalues --- 0.45774 0.46147 0.46147 0.46465 0.46465 RFO step: Lambda=-1.10997752D-06 EMin= 9.12977151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295618 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00002 0.00000 0.00004 0.00004 2.64169 R2 2.63506 0.00003 0.00000 0.00006 0.00006 2.63512 R3 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05242 R4 2.63981 -0.00001 0.00000 -0.00003 -0.00003 2.63978 R5 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05205 R6 2.63744 -0.00001 0.00000 -0.00002 -0.00002 2.63742 R7 2.05224 0.00000 0.00000 -0.00001 -0.00001 2.05223 R8 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R9 2.05419 -0.00001 0.00000 -0.00004 -0.00004 2.05414 R10 2.64802 -0.00004 0.00000 -0.00009 -0.00009 2.64793 R11 2.81358 0.00002 0.00000 0.00006 0.00006 2.81365 R12 2.05131 -0.00003 0.00000 -0.00008 -0.00008 2.05123 R13 2.81332 -0.00005 0.00000 -0.00017 -0.00017 2.81315 R14 2.71761 0.00001 0.00000 0.00003 0.00003 2.71764 R15 2.06216 0.00003 0.00000 0.00009 0.00009 2.06225 R16 2.81358 0.00002 0.00000 0.00006 0.00006 2.81365 R17 2.71761 0.00001 0.00000 0.00003 0.00003 2.71764 R18 2.06216 0.00003 0.00000 0.00009 0.00009 2.06225 R19 2.64802 -0.00004 0.00000 -0.00009 -0.00009 2.64793 R20 2.64655 0.00000 0.00000 0.00001 0.00001 2.64655 R21 2.63506 0.00003 0.00000 0.00006 0.00006 2.63512 R22 2.05131 -0.00003 0.00000 -0.00008 -0.00008 2.05123 R23 2.64165 0.00002 0.00000 0.00004 0.00004 2.64169 R24 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05242 R25 2.63981 -0.00001 0.00000 -0.00003 -0.00003 2.63978 R26 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05205 R27 2.63744 -0.00001 0.00000 -0.00002 -0.00002 2.63742 R28 2.05224 0.00000 0.00000 -0.00001 -0.00001 2.05223 R29 2.05419 -0.00001 0.00000 -0.00004 -0.00004 2.05414 A1 2.09803 -0.00001 0.00000 -0.00005 -0.00005 2.09798 A2 2.09505 0.00001 0.00000 0.00006 0.00006 2.09511 A3 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09008 A4 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A5 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A6 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A7 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A8 2.09665 -0.00001 0.00000 -0.00003 -0.00003 2.09662 A9 2.09040 0.00001 0.00000 0.00004 0.00004 2.09044 A10 2.10018 0.00000 0.00000 0.00001 0.00001 2.10018 A11 2.09470 -0.00002 0.00000 -0.00010 -0.00010 2.09460 A12 2.08831 0.00001 0.00000 0.00009 0.00009 2.08840 A13 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A14 2.08990 -0.00001 0.00000 -0.00003 -0.00003 2.08987 A15 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 A16 2.09859 0.00001 0.00000 0.00003 0.00003 2.09862 A17 2.10726 0.00003 0.00000 0.00018 0.00018 2.10744 A18 2.07721 -0.00003 0.00000 -0.00021 -0.00021 2.07700 A19 2.13207 -0.00004 0.00000 -0.00035 -0.00035 2.13172 A20 2.05207 0.00000 0.00000 0.00023 0.00023 2.05230 A21 2.01994 -0.00001 0.00000 -0.00009 -0.00009 2.01985 A22 2.02542 0.00003 0.00000 -0.00010 -0.00010 2.02533 A23 1.99088 0.00003 0.00000 0.00054 0.00054 1.99141 A24 2.13207 -0.00004 0.00000 -0.00035 -0.00035 2.13172 A25 2.02542 0.00003 0.00000 -0.00009 -0.00010 2.02533 A26 2.05207 0.00000 0.00000 0.00023 0.00023 2.05230 A27 2.01994 -0.00001 0.00000 -0.00009 -0.00009 2.01985 A28 1.99088 0.00003 0.00000 0.00053 0.00053 1.99141 A29 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 A30 2.08990 -0.00001 0.00000 -0.00003 -0.00003 2.08987 A31 2.08341 0.00000 0.00000 0.00000 0.00000 2.08341 A32 2.09859 0.00001 0.00000 0.00003 0.00003 2.09862 A33 2.07721 -0.00003 0.00000 -0.00021 -0.00021 2.07700 A34 2.10726 0.00003 0.00000 0.00018 0.00018 2.10744 A35 2.09803 -0.00001 0.00000 -0.00005 -0.00005 2.09798 A36 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09008 A37 2.09505 0.00001 0.00000 0.00006 0.00006 2.09511 A38 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A39 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A40 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A41 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A42 2.09665 -0.00001 0.00000 -0.00003 -0.00003 2.09662 A43 2.09040 0.00001 0.00000 0.00004 0.00004 2.09044 A44 2.10018 0.00000 0.00000 0.00001 0.00001 2.10018 A45 2.08831 0.00001 0.00000 0.00009 0.00009 2.08840 A46 2.09470 -0.00002 0.00000 -0.00010 -0.00010 2.09460 D1 0.00486 0.00001 0.00000 0.00040 0.00040 0.00526 D2 3.14035 0.00000 0.00000 0.00003 0.00003 3.14038 D3 -3.13211 0.00001 0.00000 0.00040 0.00040 -3.13172 D4 0.00337 0.00000 0.00000 0.00003 0.00003 0.00340 D5 -0.00042 0.00000 0.00000 0.00018 0.00018 -0.00024 D6 -3.12436 0.00001 0.00000 0.00054 0.00054 -3.12382 D7 3.13657 0.00000 0.00000 0.00018 0.00018 3.13675 D8 0.01263 0.00001 0.00000 0.00055 0.00055 0.01317 D9 -0.00123 -0.00001 0.00000 -0.00055 -0.00055 -0.00178 D10 3.13446 0.00000 0.00000 -0.00020 -0.00020 3.13426 D11 -3.13672 0.00000 0.00000 -0.00018 -0.00018 -3.13690 D12 -0.00103 0.00000 0.00000 0.00017 0.00017 -0.00086 D13 -0.00685 0.00000 0.00000 0.00012 0.00012 -0.00673 D14 3.13497 0.00001 0.00000 0.00051 0.00051 3.13548 D15 3.14062 -0.00001 0.00000 -0.00022 -0.00022 3.14040 D16 -0.00074 0.00000 0.00000 0.00017 0.00017 -0.00057 D17 0.01122 0.00001 0.00000 0.00046 0.00046 0.01168 D18 -3.11001 0.00002 0.00000 0.00125 0.00125 -3.10876 D19 -3.13060 0.00000 0.00000 0.00007 0.00007 -3.13054 D20 0.03136 0.00002 0.00000 0.00086 0.00086 0.03221 D21 -0.00759 -0.00001 0.00000 -0.00060 -0.00060 -0.00819 D22 3.11666 -0.00002 0.00000 -0.00096 -0.00096 3.11570 D23 3.11340 -0.00003 0.00000 -0.00140 -0.00141 3.11200 D24 -0.04554 -0.00003 0.00000 -0.00176 -0.00176 -0.04730 D25 2.24412 -0.00003 0.00000 -0.00256 -0.00256 2.24156 D26 -2.83807 -0.00003 0.00000 -0.00251 -0.00251 -2.84057 D27 -0.40015 0.00000 0.00000 -0.00137 -0.00137 -0.40152 D28 -0.87679 -0.00002 0.00000 -0.00176 -0.00176 -0.87855 D29 0.32421 -0.00002 0.00000 -0.00170 -0.00170 0.32250 D30 2.76212 0.00001 0.00000 -0.00056 -0.00056 2.76156 D31 -2.61820 0.00004 0.00000 0.00095 0.00095 -2.61725 D32 0.02462 0.00000 0.00000 -0.00024 -0.00024 0.02438 D33 0.02462 0.00000 0.00000 -0.00024 -0.00024 0.02438 D34 2.66744 -0.00004 0.00000 -0.00143 -0.00143 2.66600 D35 -0.87680 -0.00002 0.00000 -0.00175 -0.00175 -0.87855 D36 2.24411 -0.00003 0.00000 -0.00256 -0.00256 2.24155 D37 0.32420 -0.00002 0.00000 -0.00170 -0.00170 0.32250 D38 -2.83808 -0.00003 0.00000 -0.00250 -0.00250 -2.84058 D39 2.76212 0.00001 0.00000 -0.00056 -0.00056 2.76155 D40 -0.40015 0.00000 0.00000 -0.00137 -0.00137 -0.40152 D41 3.11340 -0.00003 0.00000 -0.00140 -0.00140 3.11200 D42 -0.04553 -0.00003 0.00000 -0.00176 -0.00176 -0.04729 D43 -0.00759 -0.00001 0.00000 -0.00060 -0.00060 -0.00819 D44 3.11666 -0.00002 0.00000 -0.00096 -0.00096 3.11570 D45 -3.11001 0.00002 0.00000 0.00125 0.00125 -3.10876 D46 0.03135 0.00002 0.00000 0.00086 0.00086 0.03221 D47 0.01122 0.00001 0.00000 0.00046 0.00046 0.01168 D48 -3.13060 0.00000 0.00000 0.00007 0.00007 -3.13054 D49 -0.00042 0.00000 0.00000 0.00018 0.00018 -0.00024 D50 3.13657 0.00000 0.00000 0.00018 0.00018 3.13675 D51 -3.12436 0.00001 0.00000 0.00054 0.00054 -3.12382 D52 0.01262 0.00001 0.00000 0.00055 0.00055 0.01317 D53 0.00486 0.00001 0.00000 0.00040 0.00040 0.00526 D54 3.14035 0.00000 0.00000 0.00003 0.00003 3.14038 D55 -3.13211 0.00001 0.00000 0.00039 0.00039 -3.13172 D56 0.00337 0.00000 0.00000 0.00003 0.00003 0.00340 D57 -0.00123 -0.00001 0.00000 -0.00055 -0.00055 -0.00178 D58 3.13446 0.00000 0.00000 -0.00020 -0.00020 3.13426 D59 -3.13672 0.00000 0.00000 -0.00018 -0.00018 -3.13690 D60 -0.00103 0.00000 0.00000 0.00016 0.00016 -0.00086 D61 -0.00685 0.00000 0.00000 0.00012 0.00012 -0.00673 D62 3.13497 0.00001 0.00000 0.00051 0.00051 3.13548 D63 3.14062 -0.00001 0.00000 -0.00022 -0.00022 3.14040 D64 -0.00074 0.00000 0.00000 0.00017 0.00017 -0.00057 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008827 0.001800 NO RMS Displacement 0.002956 0.001200 NO Predicted change in Energy=-5.549568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984293 0.409877 -0.962132 2 6 0 -4.611891 -0.564443 -0.180464 3 6 0 -3.902901 -1.191313 0.847024 4 6 0 -2.572383 -0.847273 1.090392 5 6 0 -1.936853 0.121001 0.303031 6 6 0 -2.653730 0.751510 -0.722628 7 6 0 -0.504858 0.447762 0.546937 8 6 0 0.504858 0.447762 -0.546941 9 6 0 1.936854 0.121001 -0.303032 10 6 0 2.653732 0.751515 0.722622 11 6 0 3.984294 0.409883 0.962128 12 6 0 4.611891 -0.564443 0.180467 13 6 0 3.902899 -1.191320 -0.847017 14 6 0 2.572381 -0.847280 -1.090386 15 8 0 0.000000 1.678270 -0.000003 16 1 0 -4.533809 0.906846 -1.756267 17 1 0 -5.648428 -0.828779 -0.367249 18 1 0 -4.386470 -1.944171 1.462446 19 1 0 -2.023739 -1.331883 1.893963 20 1 0 -2.162702 1.518383 -1.313414 21 1 0 -0.129631 0.216798 1.545332 22 1 0 0.129632 0.216797 -1.545335 23 1 0 2.162704 1.518393 1.313403 24 1 0 4.533811 0.906857 1.756259 25 1 0 5.648428 -0.828779 0.367253 26 1 0 4.386467 -1.944184 -1.462434 27 1 0 2.023737 -1.331896 -1.893953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397922 0.000000 3 C 2.417329 1.396912 0.000000 4 C 2.790479 2.419641 1.395662 0.000000 5 C 2.424066 2.803467 2.425581 1.400496 0.000000 6 C 1.394443 2.420757 2.792632 2.418629 1.401224 7 C 3.792782 4.292015 3.784616 2.499423 1.488917 8 C 4.508470 5.228765 4.904900 3.718519 2.605989 9 C 5.964716 6.585660 6.094878 4.817924 3.920831 10 C 6.857003 7.438857 6.839554 5.477559 4.652642 11 C 8.197631 8.726352 8.048908 6.677342 5.964717 12 C 8.726351 9.230841 8.563816 7.247188 6.585659 13 C 8.048906 8.563815 7.987509 6.767658 6.094876 14 C 6.677340 7.247187 6.767658 5.587878 4.817922 15 O 4.290583 5.131459 4.917784 3.766229 2.503661 16 H 1.086093 2.157300 3.402564 3.876544 3.406236 17 H 2.158125 1.085897 2.157024 3.403985 3.889363 18 H 3.403215 2.157225 1.085992 2.152330 3.407316 19 H 3.877471 3.404518 2.155711 1.087006 2.156267 20 H 2.161106 3.408851 3.877917 3.397418 2.148622 21 H 4.602508 4.866145 4.087539 2.703008 2.195118 22 H 4.159542 4.995523 4.895660 3.921758 2.774166 23 H 6.647739 7.243272 6.659698 5.297844 4.447463 24 H 8.955152 9.463588 8.741118 7.349717 6.678244 25 H 9.802594 10.278327 9.570240 8.252575 7.644782 26 H 8.709852 9.193344 8.637942 7.493045 6.882313 27 H 6.324436 6.896129 6.531291 5.501408 4.756461 6 7 8 9 10 6 C 0.000000 7 C 2.514302 0.000000 8 C 3.178020 1.488656 0.000000 9 C 4.652641 2.605988 1.488917 0.000000 10 C 5.500719 3.178021 2.514302 1.401224 0.000000 11 C 6.857002 4.508470 3.792782 2.424066 1.394443 12 C 7.438855 5.228764 4.292015 2.803467 2.420757 13 C 6.839551 4.904898 3.784616 2.425581 2.792633 14 C 5.477556 3.718516 2.499423 1.400496 2.418629 15 O 2.902303 1.438115 1.438114 2.503661 2.902301 16 H 2.151101 4.663471 5.202057 6.678243 7.604589 17 H 3.404677 5.377882 6.286874 7.644783 8.521210 18 H 3.878612 4.650421 5.803798 6.882316 7.574860 19 H 3.403522 2.699744 3.939410 4.756465 5.252745 20 H 1.085464 2.712118 2.974825 4.447460 5.285032 21 H 3.435206 1.091298 2.198528 2.774164 2.951251 22 H 2.951250 2.198529 1.091298 2.195118 3.435205 23 H 5.285033 2.974829 2.712118 2.148622 1.085464 24 H 7.604589 5.202059 4.663471 3.406235 2.151101 25 H 8.521208 6.286873 5.377882 3.889363 3.404677 26 H 7.574857 5.803795 4.650421 3.407316 3.878613 27 H 5.252740 3.939406 2.699744 2.156267 3.403522 11 12 13 14 15 11 C 0.000000 12 C 1.397921 0.000000 13 C 2.417329 1.396913 0.000000 14 C 2.790479 2.419641 1.395662 0.000000 15 O 4.290582 5.131458 4.917784 3.766229 0.000000 16 H 8.955151 9.463586 8.741115 7.349714 4.922905 17 H 9.802595 10.278327 9.570239 8.252574 6.190712 18 H 8.709855 9.193346 8.637943 7.493046 5.873837 19 H 6.324439 6.896131 6.531292 5.501409 4.091901 20 H 6.647738 7.243269 6.659695 5.297840 2.535329 21 H 4.159542 4.995520 4.895654 3.921753 2.130907 22 H 4.602507 4.866145 4.087540 2.703009 2.130907 23 H 2.161106 3.408851 3.877917 3.397418 2.535327 24 H 1.086093 2.157300 3.402564 3.876544 4.922903 25 H 2.158125 1.085897 2.157024 3.403985 6.190711 26 H 3.403216 2.157225 1.085992 2.152330 5.873838 27 H 3.877471 3.404518 2.155711 1.087006 4.091902 16 17 18 19 20 16 H 0.000000 17 H 2.486794 0.000000 18 H 4.302340 2.486850 0.000000 19 H 4.963521 4.301693 2.478628 0.000000 20 H 2.488423 4.307515 4.963852 4.293087 0.000000 21 H 5.547388 5.933660 4.774656 2.471357 3.741648 22 H 4.718935 5.988915 5.840524 4.343293 2.646263 23 H 7.391898 8.327521 7.409673 5.097787 5.060563 24 H 9.724176 10.545128 9.369424 6.930541 7.391897 25 H 10.545126 11.320709 10.155921 7.838757 8.327518 26 H 9.369420 10.155919 9.247667 7.261615 7.409668 27 H 6.930537 7.838755 7.261615 5.543498 5.097782 21 22 23 24 25 21 H 0.000000 22 H 3.101523 0.000000 23 H 2.646269 3.741647 0.000000 24 H 4.718937 5.547387 2.488423 0.000000 25 H 5.988912 5.933660 4.307515 2.486794 0.000000 26 H 5.840517 4.774657 4.963853 4.302340 2.486850 27 H 4.343286 2.471359 4.293087 4.963521 4.301693 26 27 26 H 0.000000 27 H 2.478628 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 -3.984293 0.409627 -0.962132 2 6 0 -4.611891 -0.564693 -0.180464 3 6 0 -3.902901 -1.191563 0.847024 4 6 0 -2.572383 -0.847523 1.090392 5 6 0 -1.936853 0.120751 0.303031 6 6 0 -2.653730 0.751260 -0.722628 7 6 0 -0.504858 0.447512 0.546938 8 6 0 0.504858 0.447512 -0.546940 9 6 0 1.936854 0.120751 -0.303032 10 6 0 2.653732 0.751266 0.722622 11 6 0 3.984294 0.409634 0.962128 12 6 0 4.611891 -0.564693 0.180467 13 6 0 3.902900 -1.191570 -0.847017 14 6 0 2.572381 -0.847530 -1.090386 15 8 0 0.000000 1.678020 -0.000002 16 1 0 -4.533809 0.906596 -1.756267 17 1 0 -5.648428 -0.829029 -0.367249 18 1 0 -4.386470 -1.944421 1.462447 19 1 0 -2.023739 -1.332133 1.893963 20 1 0 -2.162702 1.518133 -1.313414 21 1 0 -0.129631 0.216548 1.545332 22 1 0 0.129632 0.216547 -1.545335 23 1 0 2.162704 1.518143 1.313403 24 1 0 4.533811 0.906608 1.756259 25 1 0 5.648428 -0.829029 0.367253 26 1 0 4.386467 -1.944434 -1.462434 27 1 0 2.023737 -1.332145 -1.893953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9241635 0.2578136 0.2540941 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 861.8998155306 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 = 861.8791874784 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 0.000000 0.000007 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= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2118 422. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1277 195. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950489244 A.U. after 7 cycles NFock= 7 Conv=0.64D-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 -0.000013790 -0.000004466 0.000002837 2 6 -0.000002183 0.000011350 -0.000000003 3 6 0.000011613 -0.000004656 -0.000002946 4 6 0.000018306 -0.000023056 -0.000009470 5 6 -0.000013544 0.000019058 -0.000020134 6 6 -0.000008598 0.000006399 0.000001413 7 6 0.000048922 0.000001101 0.000038609 8 6 -0.000048821 0.000001002 -0.000038660 9 6 0.000013465 0.000019045 0.000020072 10 6 0.000008690 0.000006384 -0.000001381 11 6 0.000013699 -0.000004453 -0.000002867 12 6 0.000002273 0.000011292 0.000000035 13 6 -0.000011643 -0.000004583 0.000002937 14 6 -0.000018325 -0.000023042 0.000009473 15 8 -0.000000055 -0.000065013 0.000000069 16 1 0.000002269 -0.000000906 -0.000001484 17 1 0.000000724 -0.000002661 -0.000005014 18 1 -0.000002176 0.000003062 0.000001395 19 1 -0.000004599 0.000001805 0.000005845 20 1 0.000011897 0.000000113 0.000005686 21 1 -0.000014779 0.000025440 0.000013573 22 1 0.000014739 0.000025382 -0.000013554 23 1 -0.000011905 0.000000103 -0.000005711 24 1 -0.000002247 -0.000000905 0.000001492 25 1 -0.000000730 -0.000002667 0.000005012 26 1 0.000002196 0.000003064 -0.000001390 27 1 0.000004603 0.000001806 -0.000005837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065013 RMS 0.000015612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029759 RMS 0.000008569 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= -6.63D-07 DEPred=-5.55D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.21D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00603 0.00913 0.01583 0.01611 0.02057 Eigenvalues --- 0.02085 0.02111 0.02115 0.02118 0.02119 Eigenvalues --- 0.02123 0.02128 0.02130 0.02133 0.02133 Eigenvalues --- 0.02137 0.02138 0.02142 0.02144 0.02202 Eigenvalues --- 0.02903 0.03161 0.03884 0.14432 0.14720 Eigenvalues --- 0.15704 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16322 0.18288 0.21348 0.21977 0.22000 Eigenvalues --- 0.22000 0.22017 0.23477 0.23524 0.24987 Eigenvalues --- 0.24994 0.31048 0.31479 0.33572 0.33580 Eigenvalues --- 0.34669 0.34682 0.35158 0.35173 0.35267 Eigenvalues --- 0.35267 0.35279 0.35279 0.35291 0.35291 Eigenvalues --- 0.35337 0.35410 0.38914 0.41747 0.41755 Eigenvalues --- 0.41880 0.41896 0.45636 0.45677 0.45773 Eigenvalues --- 0.45774 0.46147 0.46246 0.46454 0.46465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.04094688D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24060 -0.24060 Iteration 1 RMS(Cart)= 0.00197848 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000171 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 2.64169 0.00000 0.00001 -0.00001 0.00000 2.64168 R2 2.63512 0.00001 0.00001 0.00002 0.00003 2.63514 R3 2.05242 0.00000 0.00000 0.00000 -0.00001 2.05241 R4 2.63978 0.00001 -0.00001 0.00002 0.00002 2.63980 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63742 0.00000 0.00000 -0.00001 -0.00001 2.63741 R7 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R8 2.64655 0.00000 0.00000 0.00000 0.00000 2.64656 R9 2.05414 0.00000 -0.00001 0.00001 0.00000 2.05414 R10 2.64793 0.00000 -0.00002 -0.00001 -0.00003 2.64790 R11 2.81365 0.00000 0.00001 0.00000 0.00002 2.81366 R12 2.05123 0.00000 -0.00002 0.00001 -0.00001 2.05122 R13 2.81315 0.00001 -0.00004 0.00007 0.00003 2.81318 R14 2.71764 -0.00003 0.00001 -0.00011 -0.00010 2.71754 R15 2.06225 0.00000 0.00002 0.00001 0.00003 2.06228 R16 2.81365 0.00000 0.00001 0.00000 0.00002 2.81367 R17 2.71764 -0.00003 0.00001 -0.00011 -0.00010 2.71754 R18 2.06225 0.00000 0.00002 0.00001 0.00003 2.06228 R19 2.64793 0.00000 -0.00002 -0.00001 -0.00003 2.64790 R20 2.64655 0.00000 0.00000 0.00000 0.00000 2.64656 R21 2.63512 0.00001 0.00001 0.00002 0.00003 2.63514 R22 2.05123 0.00000 -0.00002 0.00001 -0.00001 2.05122 R23 2.64169 0.00000 0.00001 -0.00001 0.00000 2.64168 R24 2.05242 0.00000 0.00000 0.00000 -0.00001 2.05241 R25 2.63978 0.00001 -0.00001 0.00002 0.00002 2.63980 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63742 0.00000 0.00000 -0.00001 -0.00001 2.63741 R28 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R29 2.05414 0.00000 -0.00001 0.00001 0.00000 2.05414 A1 2.09798 0.00000 -0.00001 -0.00002 -0.00004 2.09794 A2 2.09511 0.00000 0.00002 0.00002 0.00004 2.09515 A3 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A4 2.09001 0.00000 0.00000 0.00001 0.00001 2.09002 A5 2.09674 0.00000 0.00000 -0.00001 -0.00002 2.09672 A6 2.09642 0.00000 0.00000 0.00001 0.00001 2.09642 A7 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A8 2.09662 0.00000 -0.00001 -0.00002 -0.00003 2.09659 A9 2.09044 0.00000 0.00001 0.00000 0.00000 2.09044 A10 2.10018 -0.00001 0.00000 -0.00005 -0.00005 2.10014 A11 2.09460 0.00000 -0.00002 -0.00001 -0.00003 2.09457 A12 2.08840 0.00001 0.00002 0.00005 0.00008 2.08848 A13 2.08341 0.00001 0.00000 0.00004 0.00004 2.08345 A14 2.08987 -0.00001 -0.00001 -0.00005 -0.00006 2.08981 A15 2.10971 0.00000 0.00000 0.00001 0.00001 2.10972 A16 2.09862 0.00000 0.00001 0.00000 0.00001 2.09862 A17 2.10744 0.00001 0.00004 0.00010 0.00014 2.10758 A18 2.07700 -0.00001 -0.00005 -0.00010 -0.00015 2.07684 A19 2.13172 -0.00003 -0.00008 -0.00018 -0.00027 2.13146 A20 2.05230 -0.00001 0.00006 -0.00006 0.00000 2.05230 A21 2.01985 0.00000 -0.00002 0.00002 0.00000 2.01985 A22 2.02533 0.00003 -0.00002 0.00032 0.00030 2.02563 A23 1.99141 0.00001 0.00013 -0.00015 -0.00002 1.99139 A24 2.13172 -0.00003 -0.00008 -0.00018 -0.00026 2.13146 A25 2.02533 0.00003 -0.00002 0.00032 0.00030 2.02563 A26 2.05230 -0.00001 0.00006 -0.00006 0.00000 2.05230 A27 2.01985 0.00000 -0.00002 0.00002 0.00000 2.01985 A28 1.99141 0.00001 0.00013 -0.00015 -0.00002 1.99139 A29 2.10971 0.00000 0.00000 0.00001 0.00001 2.10972 A30 2.08987 -0.00001 -0.00001 -0.00005 -0.00006 2.08981 A31 2.08341 0.00001 0.00000 0.00004 0.00004 2.08345 A32 2.09862 0.00000 0.00001 0.00000 0.00001 2.09862 A33 2.07700 -0.00001 -0.00005 -0.00010 -0.00015 2.07684 A34 2.10744 0.00001 0.00004 0.00010 0.00014 2.10758 A35 2.09798 0.00000 -0.00001 -0.00002 -0.00003 2.09794 A36 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A37 2.09511 0.00000 0.00002 0.00002 0.00004 2.09515 A38 2.09001 0.00000 0.00000 0.00001 0.00001 2.09002 A39 2.09674 0.00000 0.00000 -0.00001 -0.00002 2.09672 A40 2.09642 0.00000 0.00000 0.00001 0.00001 2.09642 A41 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A42 2.09662 0.00000 -0.00001 -0.00002 -0.00003 2.09659 A43 2.09044 0.00000 0.00001 0.00000 0.00000 2.09044 A44 2.10018 -0.00001 0.00000 -0.00005 -0.00005 2.10014 A45 2.08840 0.00001 0.00002 0.00005 0.00008 2.08848 A46 2.09460 0.00000 -0.00002 -0.00001 -0.00003 2.09457 D1 0.00526 0.00000 0.00010 -0.00004 0.00005 0.00531 D2 3.14038 0.00000 0.00001 0.00012 0.00013 3.14050 D3 -3.13172 0.00000 0.00010 -0.00013 -0.00004 -3.13175 D4 0.00340 0.00000 0.00001 0.00003 0.00004 0.00344 D5 -0.00024 0.00000 0.00004 -0.00005 -0.00001 -0.00025 D6 -3.12382 0.00000 0.00013 -0.00004 0.00009 -3.12373 D7 3.13675 0.00000 0.00004 0.00003 0.00008 3.13683 D8 0.01317 0.00000 0.00013 0.00004 0.00017 0.01335 D9 -0.00178 0.00000 -0.00013 0.00006 -0.00007 -0.00185 D10 3.13426 0.00000 -0.00005 -0.00008 -0.00013 3.13413 D11 -3.13690 0.00000 -0.00004 -0.00010 -0.00014 -3.13704 D12 -0.00086 0.00000 0.00004 -0.00024 -0.00020 -0.00106 D13 -0.00673 0.00000 0.00003 0.00001 0.00004 -0.00669 D14 3.13548 0.00000 0.00012 -0.00019 -0.00007 3.13541 D15 3.14040 0.00000 -0.00005 0.00015 0.00010 3.14050 D16 -0.00057 0.00000 0.00004 -0.00005 -0.00001 -0.00059 D17 0.01168 0.00000 0.00011 -0.00011 0.00000 0.01168 D18 -3.10876 0.00000 0.00030 0.00013 0.00043 -3.10833 D19 -3.13054 0.00000 0.00002 0.00010 0.00011 -3.13042 D20 0.03221 0.00001 0.00021 0.00034 0.00054 0.03276 D21 -0.00819 0.00000 -0.00015 0.00013 -0.00002 -0.00821 D22 3.11570 0.00000 -0.00023 0.00012 -0.00011 3.11559 D23 3.11200 0.00000 -0.00034 -0.00012 -0.00046 3.11154 D24 -0.04730 0.00000 -0.00042 -0.00012 -0.00055 -0.04784 D25 2.24156 0.00000 -0.00062 -0.00127 -0.00189 2.23967 D26 -2.84057 -0.00002 -0.00060 -0.00141 -0.00201 -2.84258 D27 -0.40152 -0.00001 -0.00033 -0.00172 -0.00205 -0.40357 D28 -0.87855 0.00000 -0.00042 -0.00103 -0.00145 -0.88000 D29 0.32250 -0.00002 -0.00041 -0.00116 -0.00157 0.32093 D30 2.76156 -0.00001 -0.00014 -0.00148 -0.00161 2.75994 D31 -2.61725 0.00000 0.00023 -0.00002 0.00021 -2.61704 D32 0.02438 0.00001 -0.00006 0.00035 0.00029 0.02467 D33 0.02438 0.00001 -0.00006 0.00035 0.00029 0.02467 D34 2.66600 0.00002 -0.00035 0.00072 0.00038 2.66638 D35 -0.87855 0.00000 -0.00042 -0.00103 -0.00145 -0.88000 D36 2.24155 0.00000 -0.00061 -0.00127 -0.00189 2.23967 D37 0.32250 -0.00002 -0.00041 -0.00116 -0.00157 0.32093 D38 -2.84058 -0.00002 -0.00060 -0.00140 -0.00201 -2.84259 D39 2.76155 -0.00001 -0.00014 -0.00148 -0.00161 2.75994 D40 -0.40152 -0.00001 -0.00033 -0.00172 -0.00205 -0.40357 D41 3.11200 0.00000 -0.00034 -0.00012 -0.00046 3.11154 D42 -0.04729 0.00000 -0.00042 -0.00012 -0.00055 -0.04784 D43 -0.00819 0.00000 -0.00015 0.00013 -0.00002 -0.00821 D44 3.11570 0.00000 -0.00023 0.00012 -0.00011 3.11559 D45 -3.10876 0.00000 0.00030 0.00013 0.00043 -3.10833 D46 0.03221 0.00001 0.00021 0.00034 0.00054 0.03276 D47 0.01168 0.00000 0.00011 -0.00011 0.00000 0.01168 D48 -3.13054 0.00000 0.00002 0.00010 0.00011 -3.13042 D49 -0.00024 0.00000 0.00004 -0.00005 -0.00001 -0.00025 D50 3.13675 0.00000 0.00004 0.00004 0.00008 3.13683 D51 -3.12382 0.00000 0.00013 -0.00004 0.00009 -3.12373 D52 0.01317 0.00000 0.00013 0.00004 0.00017 0.01335 D53 0.00526 0.00000 0.00010 -0.00004 0.00005 0.00531 D54 3.14038 0.00000 0.00001 0.00012 0.00013 3.14050 D55 -3.13172 0.00000 0.00009 -0.00013 -0.00004 -3.13175 D56 0.00340 0.00000 0.00001 0.00003 0.00004 0.00344 D57 -0.00178 0.00000 -0.00013 0.00006 -0.00007 -0.00185 D58 3.13426 0.00000 -0.00005 -0.00008 -0.00013 3.13413 D59 -3.13690 0.00000 -0.00004 -0.00010 -0.00014 -3.13704 D60 -0.00086 0.00000 0.00004 -0.00024 -0.00020 -0.00106 D61 -0.00673 0.00000 0.00003 0.00002 0.00004 -0.00669 D62 3.13548 0.00000 0.00012 -0.00019 -0.00007 3.13541 D63 3.14040 0.00000 -0.00005 0.00015 0.00010 3.14050 D64 -0.00057 0.00000 0.00004 -0.00005 -0.00001 -0.00058 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005645 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-1.523109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984516 0.410942 -0.961169 2 6 0 -4.611277 -0.565082 -0.180959 3 6 0 -3.901688 -1.193056 0.845453 4 6 0 -2.571374 -0.848495 1.089168 5 6 0 -1.936680 0.121479 0.303223 6 6 0 -2.654143 0.753121 -0.721305 7 6 0 -0.504708 0.448424 0.547086 8 6 0 0.504709 0.448423 -0.547089 9 6 0 1.936680 0.121477 -0.303225 10 6 0 2.654144 0.753126 0.721299 11 6 0 3.984517 0.410947 0.961165 12 6 0 4.611277 -0.565083 0.180962 13 6 0 3.901686 -1.193063 -0.845446 14 6 0 2.571373 -0.848502 -1.089163 15 8 0 0.000000 1.678862 -0.000003 16 1 0 -4.534469 0.908749 -1.754473 17 1 0 -5.647622 -0.829937 -0.368082 18 1 0 -4.384679 -1.947158 1.459803 19 1 0 -2.022336 -1.333954 1.891954 20 1 0 -2.163632 1.521320 -1.310786 21 1 0 -0.129464 0.217672 1.545540 22 1 0 0.129465 0.217667 -1.545542 23 1 0 2.163634 1.521329 1.310775 24 1 0 4.534471 0.908759 1.754465 25 1 0 5.647621 -0.829937 0.368086 26 1 0 4.384677 -1.947170 -1.459791 27 1 0 2.022334 -1.333966 -1.891945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397919 0.000000 3 C 2.417344 1.396921 0.000000 4 C 2.790526 2.419659 1.395656 0.000000 5 C 2.424069 2.803439 2.425545 1.400498 0.000000 6 C 1.394458 2.420744 2.792615 2.418643 1.401208 7 C 3.792796 4.291987 3.784567 2.499391 1.488927 8 C 4.508437 5.228246 4.904075 3.717743 2.605821 9 C 5.964666 6.584987 6.093767 4.816861 3.920548 10 C 6.857084 7.438957 6.839735 5.477824 4.652895 11 C 8.197613 8.726096 8.048506 6.676997 5.964667 12 C 8.726095 9.229652 8.561919 7.245387 6.584986 13 C 8.048504 8.561918 7.984472 6.764759 6.093766 14 C 6.676995 7.245386 6.764759 5.585066 4.816860 15 O 4.290435 5.131462 4.917914 3.766403 2.503621 16 H 1.086090 2.157318 3.402589 3.876589 3.406232 17 H 2.158113 1.085897 2.157036 3.404001 3.889336 18 H 3.403215 2.157216 1.085991 2.152326 3.407292 19 H 3.877515 3.404519 2.155686 1.087004 2.156313 20 H 2.161201 3.408892 3.877891 3.397359 2.148508 21 H 4.602431 4.866225 4.087780 2.703314 2.195138 22 H 4.159770 4.994939 4.894608 3.920832 2.774192 23 H 6.647890 7.244157 6.661272 5.299573 4.448294 24 H 8.955201 9.463761 8.741436 7.350074 6.678450 25 H 9.802284 10.276993 9.568126 8.250586 7.644018 26 H 8.709346 9.190906 8.634042 7.489387 6.880921 27 H 6.324025 6.893725 6.527422 5.497715 4.755090 6 7 8 9 10 6 C 0.000000 7 C 2.514304 0.000000 8 C 3.178292 1.488672 0.000000 9 C 4.652894 2.605821 1.488927 0.000000 10 C 5.500820 3.178293 2.514304 1.401208 0.000000 11 C 6.857084 4.508438 3.792796 2.424069 1.394458 12 C 7.438956 5.228245 4.291987 2.803439 2.420744 13 C 6.839733 4.904074 3.784567 2.425545 2.792615 14 C 5.477822 3.717742 2.499391 1.400498 2.418643 15 O 2.902025 1.438060 1.438060 2.503621 2.902025 16 H 2.151112 4.663480 5.202210 6.678450 7.604593 17 H 3.404666 5.377852 6.286288 7.644019 8.521277 18 H 3.878594 4.650381 5.802804 6.880923 7.575088 19 H 3.403554 2.699766 3.938496 4.755092 5.253171 20 H 1.085458 2.711978 2.975632 4.448292 5.284928 21 H 3.435010 1.091313 2.198754 2.774191 2.952044 22 H 2.952042 2.198754 1.091313 2.195138 3.435010 23 H 5.284929 2.975634 2.711977 2.148508 1.085458 24 H 7.604593 5.202211 4.663480 3.406232 2.151112 25 H 8.521275 6.286287 5.377852 3.889335 3.404666 26 H 7.575085 5.802802 4.650381 3.407292 3.878594 27 H 5.253168 3.938494 2.699766 2.156313 3.403554 11 12 13 14 15 11 C 0.000000 12 C 1.397919 0.000000 13 C 2.417344 1.396921 0.000000 14 C 2.790526 2.419659 1.395656 0.000000 15 O 4.290435 5.131462 4.917914 3.766404 0.000000 16 H 8.955201 9.463760 8.741434 7.350072 4.922667 17 H 9.802285 10.276993 9.568125 8.250586 6.190734 18 H 8.709348 9.190908 8.634042 7.489387 5.874051 19 H 6.324028 6.893727 6.527423 5.497716 4.092238 20 H 6.647889 7.244155 6.661269 5.299570 2.534616 21 H 4.159771 4.994938 4.894605 3.920829 2.130855 22 H 4.602431 4.866225 4.087780 2.703315 2.130855 23 H 2.161201 3.408892 3.877891 3.397360 2.534614 24 H 1.086090 2.157318 3.402589 3.876589 4.922666 25 H 2.158113 1.085897 2.157036 3.404001 6.190734 26 H 3.403215 2.157216 1.085991 2.152326 5.874051 27 H 3.877515 3.404519 2.155686 1.087004 4.092238 16 17 18 19 20 16 H 0.000000 17 H 2.486809 0.000000 18 H 4.302350 2.486839 0.000000 19 H 4.963563 4.301685 2.478596 0.000000 20 H 2.488567 4.307584 4.963824 4.293028 0.000000 21 H 5.547228 5.933759 4.775007 2.471944 3.741114 22 H 4.719484 5.988206 5.839183 4.342137 2.648191 23 H 7.391589 8.328429 7.411682 5.100270 5.059429 24 H 9.724110 10.545296 9.369863 6.931117 7.391588 25 H 10.545295 11.319207 10.153180 7.836099 8.328427 26 H 9.369860 10.153179 9.242599 7.256724 7.411679 27 H 6.931114 7.836098 7.256724 5.538705 5.100267 21 22 23 24 25 21 H 0.000000 22 H 3.101908 0.000000 23 H 2.648195 3.741113 0.000000 24 H 4.719485 5.547228 2.488567 0.000000 25 H 5.988205 5.933759 4.307584 2.486809 0.000000 26 H 5.839180 4.775008 4.963824 4.302350 2.486839 27 H 4.342133 2.471945 4.293029 4.963563 4.301684 26 27 26 H 0.000000 27 H 2.478596 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 -3.984804 0.410633 -0.959974 2 6 0 -4.611331 -0.565392 -0.179578 3 6 0 -3.901434 -1.193367 0.846621 4 6 0 -2.571047 -0.848807 1.089938 5 6 0 -1.936589 0.121168 0.303804 6 6 0 -2.654359 0.752812 -0.720508 7 6 0 -0.504544 0.448114 0.547239 8 6 0 0.504545 0.448114 -0.547240 9 6 0 1.936589 0.121168 -0.303805 10 6 0 2.654360 0.752815 0.720505 11 6 0 3.984805 0.410636 0.959972 12 6 0 4.611331 -0.565392 0.179579 13 6 0 3.901433 -1.193371 -0.846617 14 6 0 2.571046 -0.848810 -1.089934 15 8 0 0.000000 1.678553 -0.000001 16 1 0 -4.534995 0.908442 -1.753112 17 1 0 -5.647732 -0.830247 -0.366390 18 1 0 -4.384241 -1.947471 1.461114 19 1 0 -2.021769 -1.334266 1.892559 20 1 0 -2.164025 1.521012 -1.310135 21 1 0 -0.129001 0.217360 1.545579 22 1 0 0.129001 0.217359 -1.545580 23 1 0 2.164027 1.521018 1.310129 24 1 0 4.534996 0.908448 1.753107 25 1 0 5.647731 -0.830247 0.366392 26 1 0 4.384239 -1.947477 -1.461107 27 1 0 2.021767 -1.334273 -1.892553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234509 0.2579078 0.2541063 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 861.9207361738 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 = 861.9001078824 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 -0.000001 -0.000145 0.000000 Ang= -0.02 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 5.66D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2126 1389. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2122 1378. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950489406 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 0.000001400 -0.000007727 0.000007094 2 6 -0.000002052 0.000011258 -0.000008224 3 6 0.000003642 0.000000117 0.000000377 4 6 0.000000273 -0.000012166 -0.000003720 5 6 -0.000007177 -0.000004176 -0.000018335 6 6 -0.000010760 0.000013196 0.000010301 7 6 0.000002430 0.000007164 0.000024804 8 6 -0.000002462 0.000007083 -0.000024967 9 6 0.000007135 -0.000004183 0.000018334 10 6 0.000010666 0.000013274 -0.000010281 11 6 -0.000001352 -0.000007778 -0.000007123 12 6 0.000001795 0.000011268 0.000008148 13 6 -0.000003536 0.000000146 -0.000000330 14 6 -0.000000255 -0.000012117 0.000003760 15 8 -0.000000006 -0.000022211 0.000000008 16 1 -0.000001440 0.000001287 0.000000292 17 1 -0.000000402 -0.000000729 -0.000000563 18 1 -0.000000935 -0.000001382 -0.000000307 19 1 0.000003028 -0.000000178 0.000001025 20 1 0.000006439 -0.000004526 -0.000010875 21 1 0.000002869 0.000008992 -0.000010516 22 1 -0.000002830 0.000009016 0.000010672 23 1 -0.000006382 -0.000004613 0.000010817 24 1 0.000001479 0.000001309 -0.000000248 25 1 0.000000558 -0.000000760 0.000000586 26 1 0.000000928 -0.000001377 0.000000324 27 1 -0.000003054 -0.000000189 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024967 RMS 0.000008024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011476 RMS 0.000004071 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= -1.62D-07 DEPred=-1.52D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.41D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00352 0.00913 0.01611 0.01656 0.02085 Eigenvalues --- 0.02105 0.02111 0.02118 0.02118 0.02123 Eigenvalues --- 0.02123 0.02130 0.02132 0.02133 0.02134 Eigenvalues --- 0.02138 0.02140 0.02144 0.02150 0.02593 Eigenvalues --- 0.02903 0.03150 0.03981 0.14434 0.15079 Eigenvalues --- 0.15894 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16091 Eigenvalues --- 0.16325 0.18583 0.21347 0.22000 0.22000 Eigenvalues --- 0.22011 0.22051 0.23477 0.23496 0.24963 Eigenvalues --- 0.24994 0.31060 0.31478 0.33572 0.33633 Eigenvalues --- 0.34669 0.34882 0.35158 0.35182 0.35267 Eigenvalues --- 0.35269 0.35279 0.35282 0.35291 0.35291 Eigenvalues --- 0.35337 0.35526 0.38768 0.41755 0.41809 Eigenvalues --- 0.41880 0.41971 0.45636 0.45719 0.45774 Eigenvalues --- 0.45775 0.46147 0.46242 0.46465 0.46469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.04719272D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34855 -0.34569 -0.00286 Iteration 1 RMS(Cart)= 0.00153151 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000105 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 2.64168 -0.00001 0.00000 -0.00002 -0.00002 2.64167 R2 2.63514 0.00000 0.00001 0.00000 0.00001 2.63515 R3 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R4 2.63980 0.00001 0.00001 0.00001 0.00001 2.63981 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63741 0.00000 0.00000 0.00000 0.00000 2.63740 R7 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R8 2.64656 0.00000 0.00000 0.00001 0.00001 2.64657 R9 2.05414 0.00000 0.00000 0.00001 0.00000 2.05414 R10 2.64790 0.00000 -0.00001 0.00000 -0.00001 2.64789 R11 2.81366 0.00001 0.00001 0.00005 0.00006 2.81372 R12 2.05122 0.00001 0.00000 0.00001 0.00001 2.05122 R13 2.81318 0.00000 0.00001 -0.00001 0.00000 2.81318 R14 2.71754 -0.00001 -0.00004 -0.00002 -0.00006 2.71748 R15 2.06228 -0.00001 0.00001 -0.00003 -0.00002 2.06226 R16 2.81367 0.00001 0.00001 0.00005 0.00006 2.81372 R17 2.71754 -0.00001 -0.00004 -0.00002 -0.00006 2.71748 R18 2.06228 -0.00001 0.00001 -0.00003 -0.00002 2.06226 R19 2.64790 0.00000 -0.00001 0.00000 -0.00001 2.64789 R20 2.64656 0.00000 0.00000 0.00001 0.00001 2.64657 R21 2.63514 0.00000 0.00001 0.00000 0.00001 2.63515 R22 2.05122 0.00001 0.00000 0.00001 0.00001 2.05122 R23 2.64168 -0.00001 0.00000 -0.00002 -0.00002 2.64167 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R25 2.63980 0.00001 0.00001 0.00001 0.00001 2.63981 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63741 0.00000 0.00000 0.00000 0.00000 2.63740 R28 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R29 2.05414 0.00000 0.00000 0.00001 0.00000 2.05414 A1 2.09794 0.00000 -0.00001 0.00001 0.00000 2.09795 A2 2.09515 0.00000 0.00001 -0.00001 0.00000 2.09515 A3 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A4 2.09002 0.00000 0.00000 0.00000 0.00000 2.09003 A5 2.09672 0.00000 -0.00001 0.00001 0.00000 2.09672 A6 2.09642 0.00000 0.00000 -0.00001 0.00000 2.09642 A7 2.09614 0.00000 0.00001 0.00000 0.00001 2.09615 A8 2.09659 0.00000 -0.00001 0.00000 -0.00001 2.09658 A9 2.09044 0.00000 0.00000 0.00000 0.00001 2.09045 A10 2.10014 0.00000 -0.00002 0.00000 -0.00002 2.10012 A11 2.09457 0.00000 -0.00001 0.00002 0.00000 2.09458 A12 2.08848 0.00000 0.00003 -0.00001 0.00002 2.08849 A13 2.08345 0.00000 0.00001 0.00000 0.00002 2.08346 A14 2.08981 0.00000 -0.00002 -0.00002 -0.00004 2.08977 A15 2.10972 0.00000 0.00000 0.00002 0.00002 2.10975 A16 2.09862 0.00000 0.00000 -0.00001 -0.00001 2.09861 A17 2.10758 0.00000 0.00005 0.00002 0.00007 2.10764 A18 2.07684 0.00000 -0.00005 0.00000 -0.00006 2.07679 A19 2.13146 0.00000 -0.00009 -0.00001 -0.00010 2.13135 A20 2.05230 0.00000 0.00000 -0.00002 -0.00002 2.05228 A21 2.01985 0.00001 0.00000 0.00007 0.00007 2.01991 A22 2.02563 -0.00001 0.00010 -0.00011 -0.00001 2.02562 A23 1.99139 0.00000 -0.00001 0.00006 0.00005 1.99144 A24 2.13146 0.00000 -0.00009 -0.00001 -0.00010 2.13135 A25 2.02563 -0.00001 0.00010 -0.00011 -0.00001 2.02562 A26 2.05230 0.00000 0.00000 -0.00002 -0.00002 2.05228 A27 2.01985 0.00001 0.00000 0.00007 0.00007 2.01991 A28 1.99139 0.00000 -0.00001 0.00006 0.00005 1.99144 A29 2.10972 0.00000 0.00000 0.00002 0.00002 2.10975 A30 2.08981 0.00000 -0.00002 -0.00002 -0.00004 2.08977 A31 2.08345 0.00000 0.00001 0.00000 0.00002 2.08346 A32 2.09862 0.00000 0.00000 -0.00001 -0.00001 2.09861 A33 2.07684 0.00000 -0.00005 0.00000 -0.00006 2.07679 A34 2.10758 0.00000 0.00005 0.00002 0.00007 2.10764 A35 2.09794 0.00000 -0.00001 0.00001 0.00000 2.09795 A36 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A37 2.09515 0.00000 0.00001 -0.00001 0.00000 2.09515 A38 2.09002 0.00000 0.00000 0.00000 0.00000 2.09003 A39 2.09672 0.00000 -0.00001 0.00001 0.00000 2.09672 A40 2.09642 0.00000 0.00000 -0.00001 0.00000 2.09642 A41 2.09614 0.00000 0.00001 0.00000 0.00001 2.09615 A42 2.09659 0.00000 -0.00001 0.00000 -0.00001 2.09658 A43 2.09044 0.00000 0.00000 0.00000 0.00001 2.09045 A44 2.10014 0.00000 -0.00002 0.00000 -0.00002 2.10012 A45 2.08848 0.00000 0.00003 -0.00001 0.00002 2.08849 A46 2.09457 0.00000 -0.00001 0.00002 0.00000 2.09458 D1 0.00531 0.00000 0.00002 -0.00005 -0.00003 0.00528 D2 3.14050 0.00000 0.00004 -0.00001 0.00003 3.14053 D3 -3.13175 0.00000 -0.00001 -0.00002 -0.00004 -3.13179 D4 0.00344 0.00000 0.00001 0.00001 0.00003 0.00346 D5 -0.00025 0.00000 0.00000 -0.00002 -0.00002 -0.00027 D6 -3.12373 0.00000 0.00003 -0.00016 -0.00013 -3.12386 D7 3.13683 0.00000 0.00003 -0.00004 -0.00001 3.13682 D8 0.01335 0.00000 0.00006 -0.00018 -0.00012 0.01323 D9 -0.00185 0.00000 -0.00003 0.00006 0.00003 -0.00182 D10 3.13413 0.00000 -0.00004 0.00005 0.00001 3.13414 D11 -3.13704 0.00000 -0.00005 0.00002 -0.00003 -3.13707 D12 -0.00106 0.00000 -0.00007 0.00002 -0.00005 -0.00112 D13 -0.00669 0.00000 0.00002 -0.00001 0.00001 -0.00668 D14 3.13541 0.00000 -0.00002 -0.00005 -0.00007 3.13534 D15 3.14050 0.00000 0.00003 0.00000 0.00004 3.14053 D16 -0.00059 0.00000 0.00000 -0.00004 -0.00005 -0.00063 D17 0.01168 0.00000 0.00000 -0.00006 -0.00006 0.01162 D18 -3.10833 0.00000 0.00015 -0.00022 -0.00007 -3.10840 D19 -3.13042 0.00000 0.00004 -0.00001 0.00003 -3.13040 D20 0.03276 0.00000 0.00019 -0.00018 0.00001 0.03277 D21 -0.00821 0.00000 -0.00001 0.00007 0.00006 -0.00815 D22 3.11559 0.00001 -0.00004 0.00021 0.00017 3.11576 D23 3.11154 0.00001 -0.00016 0.00024 0.00007 3.11162 D24 -0.04784 0.00001 -0.00020 0.00037 0.00018 -0.04766 D25 2.23967 0.00000 -0.00067 -0.00071 -0.00138 2.23829 D26 -2.84258 -0.00001 -0.00071 -0.00073 -0.00144 -2.84402 D27 -0.40357 0.00000 -0.00072 -0.00056 -0.00128 -0.40485 D28 -0.88000 -0.00001 -0.00051 -0.00088 -0.00139 -0.88139 D29 0.32093 -0.00001 -0.00055 -0.00090 -0.00145 0.31948 D30 2.75994 -0.00001 -0.00056 -0.00073 -0.00129 2.75865 D31 -2.61704 -0.00001 0.00008 -0.00004 0.00004 -2.61701 D32 0.02467 0.00000 0.00010 -0.00015 -0.00005 0.02462 D33 0.02467 0.00000 0.00010 -0.00015 -0.00005 0.02462 D34 2.66638 0.00000 0.00013 -0.00025 -0.00013 2.66626 D35 -0.88000 -0.00001 -0.00051 -0.00088 -0.00139 -0.88139 D36 2.23967 0.00000 -0.00066 -0.00071 -0.00138 2.23829 D37 0.32093 -0.00001 -0.00055 -0.00089 -0.00145 0.31948 D38 -2.84259 -0.00001 -0.00071 -0.00073 -0.00143 -2.84402 D39 2.75994 -0.00001 -0.00056 -0.00072 -0.00129 2.75865 D40 -0.40357 0.00000 -0.00072 -0.00056 -0.00128 -0.40485 D41 3.11154 0.00001 -0.00016 0.00024 0.00007 3.11162 D42 -0.04784 0.00001 -0.00020 0.00037 0.00018 -0.04766 D43 -0.00821 0.00000 -0.00001 0.00007 0.00006 -0.00815 D44 3.11559 0.00001 -0.00004 0.00021 0.00017 3.11576 D45 -3.10833 0.00000 0.00015 -0.00022 -0.00007 -3.10840 D46 0.03276 0.00000 0.00019 -0.00018 0.00001 0.03277 D47 0.01168 0.00000 0.00000 -0.00006 -0.00006 0.01162 D48 -3.13042 0.00000 0.00004 -0.00001 0.00003 -3.13040 D49 -0.00025 0.00000 0.00000 -0.00002 -0.00002 -0.00027 D50 3.13683 0.00000 0.00003 -0.00004 -0.00001 3.13682 D51 -3.12373 0.00000 0.00003 -0.00016 -0.00013 -3.12386 D52 0.01335 0.00000 0.00006 -0.00018 -0.00012 0.01323 D53 0.00531 0.00000 0.00002 -0.00005 -0.00003 0.00528 D54 3.14050 0.00000 0.00004 -0.00001 0.00003 3.14053 D55 -3.13175 0.00000 -0.00001 -0.00002 -0.00004 -3.13179 D56 0.00344 0.00000 0.00001 0.00001 0.00003 0.00346 D57 -0.00185 0.00000 -0.00003 0.00006 0.00003 -0.00182 D58 3.13413 0.00000 -0.00005 0.00005 0.00001 3.13414 D59 -3.13704 0.00000 -0.00005 0.00002 -0.00003 -3.13707 D60 -0.00106 0.00000 -0.00007 0.00002 -0.00005 -0.00112 D61 -0.00669 0.00000 0.00002 -0.00001 0.00001 -0.00668 D62 3.13541 0.00000 -0.00002 -0.00005 -0.00007 3.13534 D63 3.14050 0.00000 0.00003 0.00000 0.00004 3.14053 D64 -0.00058 0.00000 0.00000 -0.00004 -0.00005 -0.00063 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004044 0.001800 NO RMS Displacement 0.001532 0.001200 NO Predicted change in Energy=-5.090413D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984928 0.412136 -0.960286 2 6 0 -4.611231 -0.565050 -0.181182 3 6 0 -3.901182 -1.194243 0.844176 4 6 0 -2.570878 -0.849704 1.087964 5 6 0 -1.936664 0.121493 0.303132 6 6 0 -2.654557 0.754306 -0.720364 7 6 0 -0.504691 0.448488 0.547102 8 6 0 0.504691 0.448486 -0.547105 9 6 0 1.936664 0.121491 -0.303133 10 6 0 2.654558 0.754310 0.720359 11 6 0 3.984928 0.412141 0.960282 12 6 0 4.611231 -0.565051 0.181184 13 6 0 3.901181 -1.194249 -0.844169 14 6 0 2.570878 -0.849712 -1.087959 15 8 0 0.000000 1.678891 -0.000005 16 1 0 -4.535226 0.910859 -1.752775 17 1 0 -5.647563 -0.829918 -0.368364 18 1 0 -4.383833 -1.949268 1.457663 19 1 0 -2.021508 -1.336068 1.889977 20 1 0 -2.164301 1.523304 -1.309020 21 1 0 -0.129421 0.217677 1.545520 22 1 0 0.129421 0.217670 -1.545522 23 1 0 2.164302 1.523313 1.309010 24 1 0 4.535227 0.910869 1.752768 25 1 0 5.647562 -0.829918 0.368368 26 1 0 4.383831 -1.949279 -1.457651 27 1 0 2.021507 -1.336081 -1.889969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397910 0.000000 3 C 2.417343 1.396929 0.000000 4 C 2.790539 2.419669 1.395653 0.000000 5 C 2.424064 2.803429 2.425535 1.400504 0.000000 6 C 1.394464 2.420742 2.792615 2.418657 1.401202 7 C 3.792834 4.292008 3.784570 2.499393 1.488957 8 C 4.508738 5.228175 4.903666 3.717240 2.605771 9 C 5.965029 6.584918 6.093269 4.816255 3.920488 10 C 6.857435 7.439434 6.840315 5.478428 4.653370 11 C 8.197999 8.726500 8.048894 6.677362 5.965030 12 C 8.726500 9.229578 8.561345 7.244720 6.584918 13 C 8.048893 8.561344 7.982943 6.763091 6.093268 14 C 6.677361 7.244720 6.763091 5.583215 4.816254 15 O 4.290275 5.131428 4.918004 3.766548 2.503607 16 H 1.086090 2.157311 3.402590 3.876602 3.406226 17 H 2.158107 1.085898 2.157042 3.404008 3.889326 18 H 3.403209 2.157216 1.085993 2.152329 3.407290 19 H 3.877530 3.404531 2.155688 1.087006 2.156330 20 H 2.161248 3.408916 3.877895 3.397353 2.148471 21 H 4.602371 4.866291 4.087981 2.703586 2.195201 22 H 4.160310 4.994783 4.893865 3.919968 2.774073 23 H 6.648116 7.244983 6.662678 5.301132 4.449136 24 H 8.955581 9.464470 8.742427 7.351076 6.679066 25 H 9.802698 10.276916 9.567531 8.249907 7.643947 26 H 8.709752 9.190028 8.631914 7.487136 6.880197 27 H 6.324384 6.892580 6.524869 5.494966 4.754086 6 7 8 9 10 6 C 0.000000 7 C 2.514343 0.000000 8 C 3.178741 1.488671 0.000000 9 C 4.653369 2.605771 1.488957 0.000000 10 C 5.501125 3.178741 2.514343 1.401202 0.000000 11 C 6.857435 4.508738 3.792834 2.424063 1.394464 12 C 7.439433 5.228175 4.292008 2.803429 2.420742 13 C 6.840314 4.903665 3.784570 2.425535 2.792615 14 C 5.478427 3.717240 2.499393 1.400504 2.418657 15 O 2.901801 1.438030 1.438030 2.503607 2.901801 16 H 2.151115 4.663522 5.202710 6.679066 7.604859 17 H 3.404666 5.377874 6.286214 7.643947 8.521754 18 H 3.878596 4.650387 5.802239 6.880198 7.575744 19 H 3.403571 2.699758 3.937726 4.754087 5.253882 20 H 1.085461 2.711960 2.976452 4.449135 5.284991 21 H 3.434897 1.091302 2.198738 2.774072 2.952863 22 H 2.952862 2.198739 1.091302 2.195201 3.434897 23 H 5.284991 2.976453 2.711959 2.148471 1.085461 24 H 7.604859 5.202711 4.663521 3.406226 2.151115 25 H 8.521754 6.286214 5.377874 3.889326 3.404666 26 H 7.575742 5.802239 4.650387 3.407290 3.878596 27 H 5.253881 3.937725 2.699758 2.156330 3.403571 11 12 13 14 15 11 C 0.000000 12 C 1.397910 0.000000 13 C 2.417343 1.396929 0.000000 14 C 2.790539 2.419669 1.395653 0.000000 15 O 4.290275 5.131428 4.918004 3.766549 0.000000 16 H 8.955581 9.464469 8.742426 7.351075 4.922434 17 H 9.802698 10.276916 9.567530 8.249907 6.190701 18 H 8.709753 9.190029 8.631914 7.487136 5.874208 19 H 6.324385 6.892581 6.524869 5.494966 4.092494 20 H 6.648115 7.244982 6.662677 5.301131 2.534152 21 H 4.160311 4.994783 4.893864 3.919967 2.130855 22 H 4.602370 4.866291 4.087981 2.703586 2.130855 23 H 2.161248 3.408917 3.877895 3.397353 2.534152 24 H 1.086090 2.157311 3.402589 3.876602 4.922433 25 H 2.158107 1.085898 2.157042 3.404008 6.190701 26 H 3.403209 2.157216 1.085993 2.152329 5.874209 27 H 3.877530 3.404532 2.155688 1.087006 4.092494 16 17 18 19 20 16 H 0.000000 17 H 2.486803 0.000000 18 H 4.302343 2.486832 0.000000 19 H 4.963578 4.301693 2.478606 0.000000 20 H 2.488633 4.307621 4.963830 4.293016 0.000000 21 H 5.547105 5.933827 4.775290 2.472402 3.740829 22 H 4.720423 5.988044 5.838167 4.340882 2.649863 23 H 7.391434 8.329256 7.413433 5.102410 5.058744 24 H 9.724297 10.546030 9.371078 6.932411 7.391434 25 H 10.546029 11.319126 10.152260 7.834930 8.329255 26 H 9.371076 10.152260 9.239642 7.253345 7.413431 27 H 6.932410 7.834929 7.253345 5.534796 5.102408 21 22 23 24 25 21 H 0.000000 22 H 3.101861 0.000000 23 H 2.649865 3.740829 0.000000 24 H 4.720424 5.547105 2.488633 0.000000 25 H 5.988044 5.933827 4.307621 2.486803 0.000000 26 H 5.838166 4.775290 4.963831 4.302343 2.486832 27 H 4.340880 2.472402 4.293016 4.963578 4.301693 26 27 26 H 0.000000 27 H 2.478606 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 -3.985294 0.411817 -0.958764 2 6 0 -4.611300 -0.565371 -0.179424 3 6 0 -3.900860 -1.194565 0.845662 4 6 0 -2.570463 -0.850028 1.088943 5 6 0 -1.936548 0.121171 0.303871 6 6 0 -2.654832 0.753987 -0.719350 7 6 0 -0.504482 0.448167 0.547296 8 6 0 0.504482 0.448166 -0.547296 9 6 0 1.936548 0.121171 -0.303872 10 6 0 2.654832 0.753988 0.719348 11 6 0 3.985294 0.411819 0.958763 12 6 0 4.611300 -0.565371 0.179424 13 6 0 3.900859 -1.194568 -0.845659 14 6 0 2.570462 -0.850030 -1.088941 15 8 0 0.000000 1.678571 -0.000001 16 1 0 -4.535894 0.910542 -1.751042 17 1 0 -5.647703 -0.830239 -0.366211 18 1 0 -4.383276 -1.949592 1.459331 19 1 0 -2.020787 -1.336393 1.890746 20 1 0 -2.164800 1.522986 -1.308191 21 1 0 -0.128831 0.217353 1.545570 22 1 0 0.128831 0.217352 -1.545571 23 1 0 2.164801 1.522989 1.308188 24 1 0 4.535895 0.910545 1.751040 25 1 0 5.647702 -0.830239 0.366212 26 1 0 4.383275 -1.949596 -1.459327 27 1 0 2.020786 -1.336397 -1.890743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234608 0.2579440 0.2540817 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 861.9230690425 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 = 861.9024412620 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 0.000000 -0.000033 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 5.11D-15 for 779. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1711 1337. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2122 435. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950489460 A.U. after 7 cycles NFock= 7 Conv=0.31D-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 0.000003109 -0.000005763 0.000003441 2 6 -0.000001597 0.000006313 -0.000007915 3 6 0.000002305 -0.000000171 0.000001785 4 6 -0.000007186 -0.000003435 -0.000000146 5 6 0.000001748 -0.000004332 -0.000004233 6 6 0.000001781 0.000009154 0.000008179 7 6 -0.000019299 -0.000002865 0.000007235 8 6 0.000019257 -0.000002886 -0.000007351 9 6 -0.000001741 -0.000004343 0.000004249 10 6 -0.000001869 0.000009198 -0.000008182 11 6 -0.000003040 -0.000005793 -0.000003442 12 6 0.000001417 0.000006325 0.000007869 13 6 -0.000002211 -0.000000166 -0.000001767 14 6 0.000007191 -0.000003410 0.000000174 15 8 0.000000003 -0.000010059 0.000000015 16 1 -0.000001432 0.000001166 -0.000000133 17 1 -0.000000471 0.000000722 0.000000940 18 1 0.000000496 -0.000001690 -0.000001262 19 1 0.000003396 -0.000000482 -0.000001346 20 1 0.000000341 -0.000004277 -0.000008872 21 1 0.000003056 0.000010698 -0.000003375 22 1 -0.000003030 0.000010702 0.000003458 23 1 -0.000000304 -0.000004319 0.000008852 24 1 0.000001446 0.000001176 0.000000150 25 1 0.000000558 0.000000709 -0.000000926 26 1 -0.000000509 -0.000001687 0.000001271 27 1 -0.000003414 -0.000000487 0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019299 RMS 0.000005363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011825 RMS 0.000002769 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= -5.42D-08 DEPred=-5.09D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.79D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00298 0.00913 0.01611 0.01647 0.02085 Eigenvalues --- 0.02106 0.02111 0.02118 0.02119 0.02123 Eigenvalues --- 0.02128 0.02130 0.02133 0.02133 0.02134 Eigenvalues --- 0.02138 0.02140 0.02144 0.02190 0.02340 Eigenvalues --- 0.02903 0.03260 0.03910 0.14434 0.14918 Eigenvalues --- 0.15965 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16165 Eigenvalues --- 0.16326 0.18947 0.21347 0.22000 0.22000 Eigenvalues --- 0.22006 0.22127 0.23477 0.23484 0.24994 Eigenvalues --- 0.25031 0.31316 0.31477 0.33572 0.33804 Eigenvalues --- 0.34669 0.34768 0.35158 0.35172 0.35267 Eigenvalues --- 0.35270 0.35279 0.35281 0.35291 0.35291 Eigenvalues --- 0.35337 0.35412 0.38687 0.41755 0.41789 Eigenvalues --- 0.41880 0.41901 0.45636 0.45678 0.45772 Eigenvalues --- 0.45774 0.46129 0.46147 0.46465 0.46466 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: 1.43766 -0.44801 -0.11090 0.12125 Iteration 1 RMS(Cart)= 0.00052148 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64167 0.00000 -0.00001 0.00000 -0.00001 2.64165 R2 2.63515 0.00000 0.00000 0.00001 0.00000 2.63516 R3 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R4 2.63981 0.00000 0.00001 0.00000 0.00001 2.63982 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63740 0.00000 0.00000 -0.00001 -0.00001 2.63740 R7 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R8 2.64657 0.00000 0.00000 0.00000 0.00001 2.64658 R9 2.05414 0.00000 0.00001 0.00000 0.00000 2.05415 R10 2.64789 0.00000 0.00001 -0.00001 -0.00001 2.64788 R11 2.81372 0.00000 0.00002 -0.00001 0.00001 2.81373 R12 2.05122 0.00000 0.00001 -0.00001 0.00000 2.05123 R13 2.81318 0.00001 0.00002 0.00003 0.00005 2.81323 R14 2.71748 -0.00001 -0.00003 0.00000 -0.00003 2.71745 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 2.71748 -0.00001 -0.00003 0.00000 -0.00003 2.71745 R18 2.06226 0.00000 -0.00002 0.00001 -0.00001 2.06225 R19 2.64789 0.00000 0.00001 -0.00001 -0.00001 2.64788 R20 2.64657 0.00000 0.00000 0.00000 0.00001 2.64658 R21 2.63515 0.00000 0.00000 0.00001 0.00000 2.63516 R22 2.05122 0.00000 0.00001 -0.00001 0.00000 2.05123 R23 2.64167 0.00000 -0.00001 0.00000 -0.00001 2.64165 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R25 2.63981 0.00000 0.00001 0.00000 0.00001 2.63982 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63740 0.00000 0.00000 -0.00001 -0.00001 2.63740 R28 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R29 2.05414 0.00000 0.00001 0.00000 0.00000 2.05415 A1 2.09795 0.00000 0.00001 0.00001 0.00002 2.09796 A2 2.09515 0.00000 -0.00001 -0.00001 -0.00001 2.09514 A3 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A4 2.09003 0.00000 0.00000 0.00000 0.00000 2.09002 A5 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A6 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09642 A7 2.09615 0.00000 0.00000 -0.00001 -0.00001 2.09614 A8 2.09658 0.00000 0.00000 0.00001 0.00000 2.09658 A9 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A10 2.10012 0.00000 -0.00001 0.00001 0.00000 2.10012 A11 2.09458 0.00000 0.00001 0.00001 0.00002 2.09460 A12 2.08849 0.00000 -0.00001 -0.00002 -0.00002 2.08847 A13 2.08346 0.00000 0.00001 0.00000 0.00001 2.08347 A14 2.08977 0.00000 -0.00001 0.00001 0.00000 2.08977 A15 2.10975 0.00000 0.00001 -0.00001 -0.00001 2.10974 A16 2.09861 0.00000 -0.00001 -0.00001 -0.00002 2.09860 A17 2.10764 0.00000 0.00001 -0.00001 -0.00001 2.10764 A18 2.07679 0.00001 0.00000 0.00002 0.00003 2.07681 A19 2.13135 0.00001 0.00000 0.00002 0.00002 2.13137 A20 2.05228 0.00000 -0.00004 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 0.00000 2.02561 A23 1.99144 0.00000 -0.00004 -0.00004 -0.00008 1.99137 A24 2.13135 0.00001 0.00000 0.00002 0.00002 2.13137 A25 2.02562 -0.00001 0.00000 -0.00001 0.00000 2.02561 A26 2.05228 0.00000 -0.00004 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 -0.00004 -0.00008 1.99137 A29 2.10975 0.00000 0.00001 -0.00001 -0.00001 2.10974 A30 2.08977 0.00000 -0.00001 0.00001 0.00000 2.08977 A31 2.08346 0.00000 0.00001 0.00000 0.00001 2.08347 A32 2.09861 0.00000 -0.00001 -0.00001 -0.00002 2.09860 A33 2.07679 0.00001 0.00000 0.00002 0.00003 2.07681 A34 2.10764 0.00000 0.00001 -0.00001 -0.00001 2.10764 A35 2.09795 0.00000 0.00001 0.00001 0.00002 2.09796 A36 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A37 2.09515 0.00000 -0.00001 -0.00001 -0.00001 2.09514 A38 2.09003 0.00000 0.00000 0.00000 0.00000 2.09002 A39 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A40 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09642 A41 2.09615 0.00000 0.00000 -0.00001 -0.00001 2.09614 A42 2.09658 0.00000 0.00000 0.00001 0.00000 2.09658 A43 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A44 2.10012 0.00000 -0.00001 0.00001 0.00000 2.10012 A45 2.08849 0.00000 -0.00001 -0.00002 -0.00002 2.08847 A46 2.09458 0.00000 0.00001 0.00001 0.00002 2.09460 D1 0.00528 0.00000 -0.00006 0.00000 -0.00006 0.00522 D2 3.14053 0.00000 0.00001 -0.00006 -0.00005 3.14048 D3 -3.13179 0.00000 -0.00006 0.00004 -0.00002 -3.13181 D4 0.00346 0.00000 0.00001 -0.00002 -0.00001 0.00345 D5 -0.00027 0.00000 -0.00003 0.00002 -0.00001 -0.00027 D6 -3.12386 0.00000 -0.00012 -0.00003 -0.00015 -3.12401 D7 3.13682 0.00000 -0.00003 -0.00002 -0.00005 3.13677 D8 0.01323 0.00000 -0.00012 -0.00007 -0.00019 0.01304 D9 -0.00182 0.00000 0.00008 0.00000 0.00008 -0.00173 D10 3.13414 0.00000 0.00003 0.00006 0.00009 3.13422 D11 -3.13707 0.00000 0.00001 0.00006 0.00007 -3.13700 D12 -0.00112 0.00000 -0.00004 0.00012 0.00007 -0.00104 D13 -0.00668 0.00000 -0.00001 -0.00002 -0.00003 -0.00671 D14 3.13534 0.00000 -0.00009 0.00009 -0.00001 3.13533 D15 3.14053 0.00000 0.00004 -0.00007 -0.00003 3.14050 D16 -0.00063 0.00000 -0.00004 0.00003 -0.00001 -0.00065 D17 0.01162 0.00000 -0.00008 0.00003 -0.00005 0.01157 D18 -3.10840 0.00000 -0.00019 0.00002 -0.00016 -3.10856 D19 -3.13040 0.00000 0.00000 -0.00007 -0.00007 -3.13046 D20 0.03277 0.00000 -0.00010 -0.00008 -0.00018 0.03259 D21 -0.00815 0.00000 0.00010 -0.00004 0.00006 -0.00808 D22 3.11576 0.00000 0.00019 0.00001 0.00020 3.11596 D23 3.11162 0.00000 0.00021 -0.00003 0.00018 3.11180 D24 -0.04766 0.00001 0.00030 0.00002 0.00032 -0.04734 D25 2.23829 0.00000 -0.00027 -0.00008 -0.00036 2.23793 D26 -2.84402 0.00000 -0.00030 -0.00008 -0.00038 -2.84440 D27 -0.40485 0.00000 -0.00037 -0.00011 -0.00048 -0.40533 D28 -0.88139 0.00000 -0.00038 -0.00010 -0.00048 -0.88187 D29 0.31948 0.00000 -0.00041 -0.00009 -0.00050 0.31898 D30 2.75865 0.00000 -0.00048 -0.00013 -0.00061 2.75805 D31 -2.61701 -0.00001 -0.00010 0.00002 -0.00008 -2.61708 D32 0.02462 0.00000 0.00001 0.00005 0.00006 0.02468 D33 0.02462 0.00000 0.00001 0.00005 0.00006 0.02468 D34 2.66626 0.00001 0.00011 0.00008 0.00020 2.66645 D35 -0.88139 0.00000 -0.00038 -0.00010 -0.00048 -0.88187 D36 2.23829 0.00000 -0.00027 -0.00008 -0.00036 2.23793 D37 0.31948 0.00000 -0.00041 -0.00009 -0.00050 0.31898 D38 -2.84402 0.00000 -0.00030 -0.00008 -0.00038 -2.84440 D39 2.75865 0.00000 -0.00048 -0.00013 -0.00060 2.75805 D40 -0.40485 0.00000 -0.00037 -0.00011 -0.00048 -0.40533 D41 3.11162 0.00000 0.00021 -0.00002 0.00018 3.11180 D42 -0.04766 0.00001 0.00030 0.00002 0.00032 -0.04734 D43 -0.00815 0.00000 0.00010 -0.00004 0.00006 -0.00808 D44 3.11576 0.00000 0.00019 0.00001 0.00020 3.11596 D45 -3.10840 0.00000 -0.00019 0.00002 -0.00016 -3.10856 D46 0.03277 0.00000 -0.00010 -0.00008 -0.00018 0.03259 D47 0.01162 0.00000 -0.00008 0.00003 -0.00005 0.01157 D48 -3.13040 0.00000 0.00000 -0.00007 -0.00006 -3.13046 D49 -0.00027 0.00000 -0.00003 0.00002 -0.00001 -0.00027 D50 3.13682 0.00000 -0.00003 -0.00002 -0.00005 3.13677 D51 -3.12386 0.00000 -0.00012 -0.00003 -0.00015 -3.12401 D52 0.01323 0.00000 -0.00012 -0.00007 -0.00019 0.01304 D53 0.00528 0.00000 -0.00006 0.00000 -0.00006 0.00522 D54 3.14053 0.00000 0.00001 -0.00006 -0.00005 3.14048 D55 -3.13179 0.00000 -0.00006 0.00004 -0.00002 -3.13181 D56 0.00346 0.00000 0.00001 -0.00002 -0.00001 0.00345 D57 -0.00182 0.00000 0.00008 0.00000 0.00008 -0.00173 D58 3.13414 0.00000 0.00003 0.00006 0.00009 3.13422 D59 -3.13707 0.00000 0.00001 0.00006 0.00007 -3.13700 D60 -0.00112 0.00000 -0.00004 0.00012 0.00008 -0.00104 D61 -0.00668 0.00000 -0.00001 -0.00002 -0.00003 -0.00671 D62 3.13534 0.00000 -0.00009 0.00009 -0.00001 3.13533 D63 3.14053 0.00000 0.00004 -0.00007 -0.00003 3.14050 D64 -0.00063 0.00000 -0.00004 0.00003 -0.00001 -0.00065 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001669 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.093077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3945 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3969 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3957 -DE/DX = 0.0 ! ! R7 R(3,18) 1.086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4005 -DE/DX = 0.0 ! ! R9 R(4,19) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4012 -DE/DX = 0.0 ! ! R11 R(5,7) 1.489 -DE/DX = 0.0 ! ! R12 R(6,20) 1.0855 -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) 1.4012 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4005 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3945 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0855 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3979 -DE/DX = 0.0 ! ! R24 R(11,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(12,13) 1.3969 -DE/DX = 0.0 ! ! R26 R(12,25) 1.0859 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3957 -DE/DX = 0.0 ! ! R28 R(13,26) 1.086 -DE/DX = 0.0 ! ! R29 R(14,27) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2034 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0434 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7527 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7497 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1332 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.1161 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1004 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.1251 -DE/DX = 0.0 ! ! A9 A(4,3,18) 119.7738 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3279 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.0104 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.6618 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3737 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.7349 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.8796 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2417 -DE/DX = 0.0 ! ! A17 A(1,6,20) 120.7591 -DE/DX = 0.0 ! ! A18 A(5,6,20) 118.9912 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.1175 -DE/DX = 0.0 ! ! A20 A(5,7,15) 117.587 -DE/DX = 0.0 ! ! A21 A(5,7,21) 115.7326 -DE/DX = 0.0 ! ! A22 A(8,7,21) 116.0593 -DE/DX = 0.0 ! ! A23 A(15,7,21) 114.1013 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.1175 -DE/DX = 0.0 ! ! A25 A(7,8,22) 116.0593 -DE/DX = 0.0 ! ! A26 A(9,8,15) 117.587 -DE/DX = 0.0 ! ! A27 A(9,8,22) 115.7326 -DE/DX = 0.0 ! ! A28 A(15,8,22) 114.1013 -DE/DX = 0.0 ! ! A29 A(8,9,10) 120.8796 -DE/DX = 0.0 ! ! A30 A(8,9,14) 119.7349 -DE/DX = 0.0 ! ! A31 A(10,9,14) 119.3737 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.2417 -DE/DX = 0.0 ! ! A33 A(9,10,23) 118.9912 -DE/DX = 0.0 ! ! A34 A(11,10,23) 120.7591 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.2034 -DE/DX = 0.0 ! ! A36 A(10,11,24) 119.7527 -DE/DX = 0.0 ! ! A37 A(12,11,24) 120.0434 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.7497 -DE/DX = 0.0 ! ! A39 A(11,12,25) 120.1332 -DE/DX = 0.0 ! ! A40 A(13,12,25) 120.1161 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.1004 -DE/DX = 0.0 ! ! A42 A(12,13,26) 120.1251 -DE/DX = 0.0 ! ! A43 A(14,13,26) 119.7738 -DE/DX = 0.0 ! ! A44 A(9,14,13) 120.3279 -DE/DX = 0.0 ! ! A45 A(9,14,27) 119.6618 -DE/DX = 0.0 ! ! A46 A(13,14,27) 120.0104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3026 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.9394 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.4383 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) 0.1985 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0152 -DE/DX = 0.0 ! ! D6 D(2,1,6,20) -178.9839 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.7264 -DE/DX = 0.0 ! ! D8 D(16,1,6,20) 0.7578 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1041 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.5728 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.7409 -DE/DX = 0.0 ! ! D12 D(17,2,3,18) -0.0641 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3827 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 179.6417 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 179.9394 -DE/DX = 0.0 ! ! D16 D(18,3,4,19) -0.0363 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6657 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.098 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -179.3586 -DE/DX = 0.0 ! ! D20 D(19,4,5,7) 1.8777 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4667 -DE/DX = 0.0 ! ! D22 D(4,5,6,20) 178.52 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.2825 -DE/DX = 0.0 ! ! D24 D(7,5,6,20) -2.7308 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 128.2448 -DE/DX = 0.0 ! ! D26 D(4,5,7,15) -162.9503 -DE/DX = 0.0 ! ! D27 D(4,5,7,21) -23.196 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -50.5 -DE/DX = 0.0 ! ! D29 D(6,5,7,15) 18.3049 -DE/DX = 0.0 ! ! D30 D(6,5,7,21) 158.0593 -DE/DX = 0.0 ! ! D31 D(5,7,8,9) -149.9434 -DE/DX = 0.0 ! ! D32 D(5,7,8,22) 1.4109 -DE/DX = 0.0 ! ! D33 D(21,7,8,9) 1.4109 -DE/DX = 0.0 ! ! D34 D(21,7,8,22) 152.7652 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -50.5 -DE/DX = 0.0 ! ! D36 D(7,8,9,14) 128.2447 -DE/DX = 0.0 ! ! D37 D(15,8,9,10) 18.3049 -DE/DX = 0.0 ! ! D38 D(15,8,9,14) -162.9504 -DE/DX = 0.0 ! ! D39 D(22,8,9,10) 158.0592 -DE/DX = 0.0 ! ! D40 D(22,8,9,14) -23.1961 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) 178.2825 -DE/DX = 0.0 ! ! D42 D(8,9,10,23) -2.7308 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) -0.4667 -DE/DX = 0.0 ! ! D44 D(14,9,10,23) 178.52 -DE/DX = 0.0 ! ! D45 D(8,9,14,13) -178.098 -DE/DX = 0.0 ! ! D46 D(8,9,14,27) 1.8777 -DE/DX = 0.0 ! ! D47 D(10,9,14,13) 0.6657 -DE/DX = 0.0 ! ! D48 D(10,9,14,27) -179.3586 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) -0.0152 -DE/DX = 0.0 ! ! D50 D(9,10,11,24) 179.7264 -DE/DX = 0.0 ! ! D51 D(23,10,11,12) -178.9839 -DE/DX = 0.0 ! ! D52 D(23,10,11,24) 0.7578 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 0.3026 -DE/DX = 0.0 ! ! D54 D(10,11,12,25) 179.9394 -DE/DX = 0.0 ! ! D55 D(24,11,12,13) -179.4383 -DE/DX = 0.0 ! ! D56 D(24,11,12,25) 0.1985 -DE/DX = 0.0 ! ! D57 D(11,12,13,14) -0.1041 -DE/DX = 0.0 ! ! D58 D(11,12,13,26) 179.5727 -DE/DX = 0.0 ! ! D59 D(25,12,13,14) -179.7409 -DE/DX = 0.0 ! ! D60 D(25,12,13,26) -0.0641 -DE/DX = 0.0 ! ! D61 D(12,13,14,9) -0.3827 -DE/DX = 0.0 ! ! D62 D(12,13,14,27) 179.6417 -DE/DX = 0.0 ! ! D63 D(26,13,14,9) 179.9394 -DE/DX = 0.0 ! ! D64 D(26,13,14,27) -0.0362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.984928 0.412136 -0.960286 2 6 0 -4.611231 -0.565050 -0.181182 3 6 0 -3.901182 -1.194243 0.844176 4 6 0 -2.570878 -0.849704 1.087964 5 6 0 -1.936664 0.121493 0.303132 6 6 0 -2.654557 0.754306 -0.720364 7 6 0 -0.504691 0.448488 0.547102 8 6 0 0.504691 0.448486 -0.547105 9 6 0 1.936664 0.121491 -0.303133 10 6 0 2.654558 0.754310 0.720359 11 6 0 3.984928 0.412141 0.960282 12 6 0 4.611231 -0.565051 0.181184 13 6 0 3.901181 -1.194249 -0.844169 14 6 0 2.570878 -0.849712 -1.087959 15 8 0 0.000000 1.678891 -0.000005 16 1 0 -4.535226 0.910859 -1.752775 17 1 0 -5.647563 -0.829918 -0.368364 18 1 0 -4.383833 -1.949268 1.457663 19 1 0 -2.021508 -1.336068 1.889977 20 1 0 -2.164301 1.523304 -1.309020 21 1 0 -0.129421 0.217677 1.545520 22 1 0 0.129421 0.217670 -1.545522 23 1 0 2.164302 1.523313 1.309010 24 1 0 4.535227 0.910869 1.752768 25 1 0 5.647562 -0.829918 0.368368 26 1 0 4.383831 -1.949279 -1.457651 27 1 0 2.021507 -1.336081 -1.889969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397910 0.000000 3 C 2.417343 1.396929 0.000000 4 C 2.790539 2.419669 1.395653 0.000000 5 C 2.424064 2.803429 2.425535 1.400504 0.000000 6 C 1.394464 2.420742 2.792615 2.418657 1.401202 7 C 3.792834 4.292008 3.784570 2.499393 1.488957 8 C 4.508738 5.228175 4.903666 3.717240 2.605771 9 C 5.965029 6.584918 6.093269 4.816255 3.920488 10 C 6.857435 7.439434 6.840315 5.478428 4.653370 11 C 8.197999 8.726500 8.048894 6.677362 5.965030 12 C 8.726500 9.229578 8.561345 7.244720 6.584918 13 C 8.048893 8.561344 7.982943 6.763091 6.093268 14 C 6.677361 7.244720 6.763091 5.583215 4.816254 15 O 4.290275 5.131428 4.918004 3.766548 2.503607 16 H 1.086090 2.157311 3.402590 3.876602 3.406226 17 H 2.158107 1.085898 2.157042 3.404008 3.889326 18 H 3.403209 2.157216 1.085993 2.152329 3.407290 19 H 3.877530 3.404531 2.155688 1.087006 2.156330 20 H 2.161248 3.408916 3.877895 3.397353 2.148471 21 H 4.602371 4.866291 4.087981 2.703586 2.195201 22 H 4.160310 4.994783 4.893865 3.919968 2.774073 23 H 6.648116 7.244983 6.662678 5.301132 4.449136 24 H 8.955581 9.464470 8.742427 7.351076 6.679066 25 H 9.802698 10.276916 9.567531 8.249907 7.643947 26 H 8.709752 9.190028 8.631914 7.487136 6.880197 27 H 6.324384 6.892580 6.524869 5.494966 4.754086 6 7 8 9 10 6 C 0.000000 7 C 2.514343 0.000000 8 C 3.178741 1.488671 0.000000 9 C 4.653369 2.605771 1.488957 0.000000 10 C 5.501125 3.178741 2.514343 1.401202 0.000000 11 C 6.857435 4.508738 3.792834 2.424063 1.394464 12 C 7.439433 5.228175 4.292008 2.803429 2.420742 13 C 6.840314 4.903665 3.784570 2.425535 2.792615 14 C 5.478427 3.717240 2.499393 1.400504 2.418657 15 O 2.901801 1.438030 1.438030 2.503607 2.901801 16 H 2.151115 4.663522 5.202710 6.679066 7.604859 17 H 3.404666 5.377874 6.286214 7.643947 8.521754 18 H 3.878596 4.650387 5.802239 6.880198 7.575744 19 H 3.403571 2.699758 3.937726 4.754087 5.253882 20 H 1.085461 2.711960 2.976452 4.449135 5.284991 21 H 3.434897 1.091302 2.198738 2.774072 2.952863 22 H 2.952862 2.198739 1.091302 2.195201 3.434897 23 H 5.284991 2.976453 2.711959 2.148471 1.085461 24 H 7.604859 5.202711 4.663521 3.406226 2.151115 25 H 8.521754 6.286214 5.377874 3.889326 3.404666 26 H 7.575742 5.802239 4.650387 3.407290 3.878596 27 H 5.253881 3.937725 2.699758 2.156330 3.403571 11 12 13 14 15 11 C 0.000000 12 C 1.397910 0.000000 13 C 2.417343 1.396929 0.000000 14 C 2.790539 2.419669 1.395653 0.000000 15 O 4.290275 5.131428 4.918004 3.766549 0.000000 16 H 8.955581 9.464469 8.742426 7.351075 4.922434 17 H 9.802698 10.276916 9.567530 8.249907 6.190701 18 H 8.709753 9.190029 8.631914 7.487136 5.874208 19 H 6.324385 6.892581 6.524869 5.494966 4.092494 20 H 6.648115 7.244982 6.662677 5.301131 2.534152 21 H 4.160311 4.994783 4.893864 3.919967 2.130855 22 H 4.602370 4.866291 4.087981 2.703586 2.130855 23 H 2.161248 3.408917 3.877895 3.397353 2.534152 24 H 1.086090 2.157311 3.402589 3.876602 4.922433 25 H 2.158107 1.085898 2.157042 3.404008 6.190701 26 H 3.403209 2.157216 1.085993 2.152329 5.874209 27 H 3.877530 3.404532 2.155688 1.087006 4.092494 16 17 18 19 20 16 H 0.000000 17 H 2.486803 0.000000 18 H 4.302343 2.486832 0.000000 19 H 4.963578 4.301693 2.478606 0.000000 20 H 2.488633 4.307621 4.963830 4.293016 0.000000 21 H 5.547105 5.933827 4.775290 2.472402 3.740829 22 H 4.720423 5.988044 5.838167 4.340882 2.649863 23 H 7.391434 8.329256 7.413433 5.102410 5.058744 24 H 9.724297 10.546030 9.371078 6.932411 7.391434 25 H 10.546029 11.319126 10.152260 7.834930 8.329255 26 H 9.371076 10.152260 9.239642 7.253345 7.413431 27 H 6.932410 7.834929 7.253345 5.534796 5.102408 21 22 23 24 25 21 H 0.000000 22 H 3.101861 0.000000 23 H 2.649865 3.740829 0.000000 24 H 4.720424 5.547105 2.488633 0.000000 25 H 5.988044 5.933827 4.307621 2.486803 0.000000 26 H 5.838166 4.775290 4.963831 4.302343 2.486832 27 H 4.340880 2.472402 4.293016 4.963578 4.301693 26 27 26 H 0.000000 27 H 2.478606 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 -3.985294 0.411817 -0.958764 2 6 0 -4.611300 -0.565371 -0.179424 3 6 0 -3.900860 -1.194565 0.845662 4 6 0 -2.570463 -0.850028 1.088943 5 6 0 -1.936548 0.121171 0.303871 6 6 0 -2.654832 0.753987 -0.719350 7 6 0 -0.504482 0.448167 0.547296 8 6 0 0.504482 0.448166 -0.547296 9 6 0 1.936548 0.121171 -0.303872 10 6 0 2.654832 0.753988 0.719348 11 6 0 3.985294 0.411819 0.958763 12 6 0 4.611300 -0.565371 0.179424 13 6 0 3.900859 -1.194568 -0.845659 14 6 0 2.570462 -0.850030 -1.088941 15 8 0 0.000000 1.678571 -0.000001 16 1 0 -4.535894 0.910542 -1.751042 17 1 0 -5.647703 -0.830239 -0.366211 18 1 0 -4.383276 -1.949592 1.459331 19 1 0 -2.020787 -1.336393 1.890746 20 1 0 -2.164800 1.522986 -1.308191 21 1 0 -0.128831 0.217353 1.545570 22 1 0 0.128831 0.217352 -1.545571 23 1 0 2.164801 1.522989 1.308188 24 1 0 4.535895 0.910545 1.751040 25 1 0 5.647702 -0.830239 0.366212 26 1 0 4.383275 -1.949596 -1.459327 27 1 0 2.020786 -1.336397 -1.890743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234608 0.2579440 0.2540817 ********************************************************************** 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 0.00177 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 -- 1.20474 1.24028 1.25843 1.27386 1.27459 Alpha virt. eigenvalues -- 1.32662 1.34081 1.36393 1.39920 1.39933 Alpha virt. eigenvalues -- 1.40455 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 1.63733 1.71270 1.71799 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 2.99245 3.02705 3.05301 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 3.97956 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 4.845302 0.541043 -0.030170 -0.044291 -0.021865 0.508621 2 C 0.541043 4.825172 0.544541 -0.042265 -0.033720 -0.040902 3 C -0.030170 0.544541 4.843271 0.506461 -0.013807 -0.043294 4 C -0.044291 -0.042265 0.506461 4.959298 0.509937 -0.050402 5 C -0.021865 -0.033720 -0.013807 0.509937 4.728855 0.522743 6 C 0.508621 -0.040902 -0.043294 -0.050402 0.522743 4.951162 7 C 0.006229 0.000391 0.006140 -0.052600 0.347868 -0.047617 8 C -0.000049 0.000019 -0.000166 0.002144 -0.027924 -0.007896 9 C 0.000003 0.000000 -0.000002 0.000024 0.001275 0.000459 10 C 0.000000 0.000000 0.000000 -0.000010 0.000459 -0.000012 11 C 0.000000 0.000000 0.000000 0.000000 0.000003 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 -0.000002 0.000000 14 C 0.000000 0.000000 0.000000 -0.000001 0.000024 -0.000010 15 O 0.000501 -0.000001 -0.000065 0.002098 -0.023865 -0.002375 16 H 0.370694 -0.040708 0.004377 0.000942 0.003506 -0.037769 17 H -0.040868 0.372520 -0.040701 0.004760 0.000616 0.004632 18 H 0.004478 -0.040427 0.369648 -0.036056 0.003211 0.000829 19 H 0.000306 0.004696 -0.042161 0.372319 -0.047488 0.005837 20 H -0.040694 0.004595 0.000119 0.006862 -0.041117 0.364885 21 H -0.000123 0.000008 -0.000022 -0.005558 -0.040732 0.005921 22 H -0.000309 -0.000003 -0.000002 -0.000238 0.000373 0.003829 23 H 0.000000 0.000000 0.000000 -0.000006 0.000099 -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 0.000018 -0.000003 7 8 9 10 11 12 1 C 0.006229 -0.000049 0.000003 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006140 -0.000166 -0.000002 0.000000 0.000000 0.000000 4 C -0.052600 0.002144 0.000024 -0.000010 0.000000 0.000000 5 C 0.347868 -0.027924 0.001275 0.000459 0.000003 0.000000 6 C -0.047617 -0.007896 0.000459 -0.000012 0.000000 0.000000 7 C 5.017092 0.259069 -0.027924 -0.007896 -0.000049 0.000019 8 C 0.259069 5.017092 0.347868 -0.047617 0.006229 0.000391 9 C -0.027924 0.347868 4.728856 0.522743 -0.021865 -0.033720 10 C -0.007896 -0.047617 0.522743 4.951162 0.508621 -0.040902 11 C -0.000049 0.006229 -0.021865 0.508621 4.845302 0.541043 12 C 0.000019 0.000391 -0.033720 -0.040902 0.541043 4.825172 13 C -0.000166 0.006140 -0.013807 -0.043294 -0.030170 0.544541 14 C 0.002144 -0.052600 0.509937 -0.050402 -0.044291 -0.042265 15 O 0.117342 0.117342 -0.023865 -0.002375 0.000501 -0.000001 16 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.008535 0.000204 0.000018 -0.000003 0.000000 0.000000 20 H -0.016607 0.001658 0.000099 -0.000001 0.000000 0.000000 21 H 0.373252 -0.030767 0.000373 0.003829 -0.000309 -0.000003 22 H -0.030767 0.373252 -0.040732 0.005921 -0.000123 0.000008 23 H 0.001658 -0.016607 -0.041117 0.364885 -0.040694 0.004595 24 H 0.000002 -0.000187 0.003506 -0.037769 0.370694 -0.040708 25 H 0.000000 0.000006 0.000616 0.004632 -0.040868 0.372521 26 H 0.000001 -0.000167 0.003211 0.000829 0.004478 -0.040427 27 H 0.000204 -0.008535 -0.047488 0.005837 0.000306 0.004696 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000501 0.370694 -0.040868 0.004478 2 C 0.000000 0.000000 -0.000001 -0.040708 0.372520 -0.040427 3 C 0.000000 0.000000 -0.000065 0.004377 -0.040701 0.369648 4 C 0.000000 -0.000001 0.002098 0.000942 0.004760 -0.036056 5 C -0.000002 0.000024 -0.023865 0.003506 0.000616 0.003211 6 C 0.000000 -0.000010 -0.002375 -0.037769 0.004632 0.000829 7 C -0.000166 0.002144 0.117342 -0.000187 0.000006 -0.000167 8 C 0.006140 -0.052600 0.117342 0.000002 0.000000 0.000001 9 C -0.013807 0.509937 -0.023865 0.000000 0.000000 0.000000 10 C -0.043294 -0.050402 -0.002375 0.000000 0.000000 0.000000 11 C -0.030170 -0.044291 0.000501 0.000000 0.000000 0.000000 12 C 0.544541 -0.042265 -0.000001 0.000000 0.000000 0.000000 13 C 4.843271 0.506461 -0.000065 0.000000 0.000000 0.000000 14 C 0.506461 4.959298 0.002098 0.000000 0.000000 0.000000 15 O -0.000065 0.002098 8.341717 0.000002 0.000000 0.000000 16 H 0.000000 0.000000 0.000002 0.609009 -0.005783 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005783 0.611050 -0.005770 18 H 0.000000 0.000000 0.000000 -0.000180 -0.005770 0.608348 19 H 0.000000 -0.000001 0.000031 0.000017 -0.000171 -0.005591 20 H 0.000000 -0.000006 0.013607 -0.005226 -0.000161 0.000016 21 H -0.000002 -0.000238 -0.032356 0.000002 0.000000 -0.000004 22 H -0.000022 -0.005558 -0.032356 0.000001 0.000000 0.000000 23 H 0.000119 0.006862 0.013607 0.000000 0.000000 0.000000 24 H 0.004377 0.000942 0.000002 0.000000 0.000000 0.000000 25 H -0.040701 0.004760 0.000000 0.000000 0.000000 0.000000 26 H 0.369648 -0.036056 0.000000 0.000000 0.000000 0.000000 27 H -0.042161 0.372319 0.000031 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000306 -0.040694 -0.000123 -0.000309 0.000000 0.000000 2 C 0.004696 0.004595 0.000008 -0.000003 0.000000 0.000000 3 C -0.042161 0.000119 -0.000022 -0.000002 0.000000 0.000000 4 C 0.372319 0.006862 -0.005558 -0.000238 -0.000006 0.000000 5 C -0.047488 -0.041117 -0.040732 0.000373 0.000099 0.000000 6 C 0.005837 0.364885 0.005921 0.003829 -0.000001 0.000000 7 C -0.008535 -0.016607 0.373252 -0.030767 0.001658 0.000002 8 C 0.000204 0.001658 -0.030767 0.373252 -0.016607 -0.000187 9 C 0.000018 0.000099 0.000373 -0.040732 -0.041117 0.003506 10 C -0.000003 -0.000001 0.003829 0.005921 0.364885 -0.037769 11 C 0.000000 0.000000 -0.000309 -0.000123 -0.040694 0.370694 12 C 0.000000 0.000000 -0.000003 0.000008 0.004595 -0.040708 13 C 0.000000 0.000000 -0.000002 -0.000022 0.000119 0.004377 14 C -0.000001 -0.000006 -0.000238 -0.005558 0.006862 0.000942 15 O 0.000031 0.013607 -0.032356 -0.032356 0.013607 0.000002 16 H 0.000017 -0.005226 0.000002 0.000001 0.000000 0.000000 17 H -0.000171 -0.000161 0.000000 0.000000 0.000000 0.000000 18 H -0.005591 0.000016 -0.000004 0.000000 0.000000 0.000000 19 H 0.615798 -0.000147 0.005786 -0.000008 -0.000001 0.000000 20 H -0.000147 0.605938 0.000303 -0.000378 -0.000002 0.000000 21 H 0.005786 0.000303 0.603998 0.002087 -0.000378 0.000001 22 H -0.000008 -0.000378 0.002087 0.603998 0.000303 0.000002 23 H -0.000001 -0.000002 -0.000378 0.000303 0.605938 -0.005226 24 H 0.000000 0.000000 0.000001 0.000002 -0.005226 0.609009 25 H 0.000000 0.000000 0.000000 0.000000 -0.000161 -0.005783 26 H 0.000000 0.000000 0.000000 -0.000004 0.000016 -0.000180 27 H 0.000000 -0.000001 -0.000008 0.005786 -0.000147 0.000017 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 0.000018 6 C 0.000000 0.000000 -0.000003 7 C 0.000000 0.000001 0.000204 8 C 0.000006 -0.000167 -0.008535 9 C 0.000616 0.003211 -0.047488 10 C 0.004632 0.000829 0.005837 11 C -0.040868 0.004478 0.000306 12 C 0.372521 -0.040427 0.004696 13 C -0.040701 0.369648 -0.042161 14 C 0.004760 -0.036056 0.372319 15 O 0.000000 0.000000 0.000031 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 0.000000 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 -0.000008 22 H 0.000000 -0.000004 0.005786 23 H -0.000161 0.000016 -0.000147 24 H -0.005783 -0.000180 0.000017 25 H 0.611050 -0.005770 -0.000171 26 H -0.005770 0.608348 -0.005591 27 H -0.000171 -0.005591 0.615798 Mulliken charges: 1 1 C -0.098808 2 C -0.094959 3 C -0.104167 4 C -0.133414 5 C 0.131534 6 C -0.138639 7 C 0.061099 8 C 0.061099 9 C 0.131534 10 C -0.138639 11 C -0.098808 12 C -0.094959 13 C -0.104167 14 C -0.133414 15 O -0.491553 16 H 0.101302 17 H 0.099871 18 H 0.101662 19 H 0.099096 20 H 0.106260 21 H 0.114939 22 H 0.114939 23 H 0.106260 24 H 0.101302 25 H 0.099871 26 H 0.101662 27 H 0.099096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002494 2 C 0.004912 3 C -0.002505 4 C -0.034318 5 C 0.131534 6 C -0.032378 7 C 0.176038 8 C 0.176038 9 C 0.131534 10 C -0.032378 11 C 0.002494 12 C 0.004912 13 C -0.002505 14 C -0.034318 15 O -0.491553 Electronic spatial extent (au): = 4306.0945 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= -89.2378 ZZ= -80.9668 XY= 0.0000 XZ= 2.3687 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2236 YY= -7.7473 ZZ= 0.5237 XY= 0.0000 XZ= 2.3687 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.0439 ZZZ= 0.0000 XYY= 0.0001 XXY= -20.2322 XXZ= 0.0000 XZZ= -0.0001 YZZ= 1.3201 YYZ= 0.0000 XYZ= 22.3034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4524.9460 YYYY= -485.5713 ZZZZ= -417.9050 XXXY= 0.0001 XXXZ= 107.4044 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 7.5956 ZZZY= -0.0001 XXYY= -895.1860 XXZZ= -886.3405 YYZZ= -132.5447 XXYZ= 0.0000 YYXZ= -16.0674 ZZXY= 0.0000 N-N= 8.619024412620D+02 E-N=-3.152987522891D+03 KE= 6.100345374511D+02 1\1\GINC-CX1-29-10-3\FOpt\RB3LYP\6-31G(d,p)\C14H12O1\SCAN-USER-1\19-Ma r-2014\0\\# B3LYP/6-31G(d,p) opt freq(vcd) scrf(cpcm,solvent=chlorofor m) EmpiricalDispersion=GD3 integral=grid=ultrafine\\ss stilbene jq411 VCD\\0,1\C,-3.9849278018,0.4121362463,-0.9602857616\C,-4.6112311155,-0 .5650501687,-0.1811817359\C,-3.901182299,-1.1942425014,0.8441757922\C, -2.5708782369,-0.8497043607,1.0879640492\C,-1.9366638105,0.121492729,0 .3031321811\C,-2.6545569356,0.7543059004,-0.7203642516\C,-0.5046908371 ,0.4484884258,0.5471020682\C,0.5046911082,0.4484855699,-0.5471049164\C ,1.9366639721,0.1214906734,-0.3031334283\C,2.6545577711,0.7543100146,0 .7203587201\C,3.9849284242,0.4121410857,0.9602821069\C,4.6112310228,-0 .5650508141,0.1811843242\C,3.9011813786,-1.1942493715,-0.8441689275\C, 2.5708775279,-0.849711966,-1.0879591516\O,0.0000002722,1.6788911936,-0 .0000046108\H,-4.5352259753,0.9108590277,-1.7527746541\H,-5.6475625959 ,-0.8299179922,-0.3683642631\H,-4.3838326516,-1.9492680387,1.457662626 4\H,-2.021508119,-1.3360681061,1.8899774761\H,-2.1643009396,1.52330423 95,-1.3090201678\H,-0.129420516,0.2176773836,1.5455203582\H,0.12942073 03,0.2176695777,-1.5455221951\H,2.1643022363,1.5233125404,1.3090097044 \H,4.5352270627,0.9108686783,1.7527676066\H,5.6475622031,-0.8299181989 ,0.3683683314\H,4.3838311634,-1.9492791498,-1.4576510306\H,2.021506964 5,-1.3360806177,-1.8899692507\\Version=ES64L-G09RevD.01\State=1-A\HF=- 615.9504895\RMSD=3.096e-09\RMSF=5.363e-06\Dipole=-0.0000003,-0.8527578 ,0.0000022\Quadrupole=5.369214,-5.7599291,0.3907151,0.0000037,1.763002 5,0.0000156\PG=C01 [X(C14H12O1)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 30 minutes 6.9 seconds. File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 15:08:24 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" --------------------- ss stilbene jq411 VCD --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9849278018,0.4121362463,-0.9602857616 C,0,-4.6112311155,-0.5650501687,-0.1811817359 C,0,-3.901182299,-1.1942425014,0.8441757922 C,0,-2.5708782369,-0.8497043607,1.0879640492 C,0,-1.9366638105,0.121492729,0.3031321811 C,0,-2.6545569356,0.7543059004,-0.7203642516 C,0,-0.5046908371,0.4484884258,0.5471020682 C,0,0.5046911082,0.4484855699,-0.5471049164 C,0,1.9366639721,0.1214906734,-0.3031334283 C,0,2.6545577711,0.7543100146,0.7203587201 C,0,3.9849284242,0.4121410857,0.9602821069 C,0,4.6112310228,-0.5650508141,0.1811843242 C,0,3.9011813786,-1.1942493715,-0.8441689275 C,0,2.5708775279,-0.849711966,-1.0879591516 O,0,0.0000002722,1.6788911936,-0.0000046108 H,0,-4.5352259753,0.9108590277,-1.7527746541 H,0,-5.6475625959,-0.8299179922,-0.3683642631 H,0,-4.3838326516,-1.9492680387,1.4576626264 H,0,-2.021508119,-1.3360681061,1.8899774761 H,0,-2.1643009396,1.5233042395,-1.3090201678 H,0,-0.129420516,0.2176773836,1.5455203582 H,0,0.1294207303,0.2176695777,-1.5455221951 H,0,2.1643022363,1.5233125404,1.3090097044 H,0,4.5352270627,0.9108686783,1.7527676066 H,0,5.6475622031,-0.8299181989,0.3683683314 H,0,4.3838311634,-1.9492791498,-1.4576510306 H,0,2.0215069645,-1.3360806177,-1.8899692507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3945 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3969 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3957 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.086 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4005 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.087 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4012 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.489 calculate D2E/DX2 analytically ! ! R12 R(6,20) 1.0855 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) 1.4012 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4005 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3945 calculate D2E/DX2 analytically ! ! R22 R(10,23) 1.0855 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.3979 calculate D2E/DX2 analytically ! ! R24 R(11,24) 1.0861 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.3969 calculate D2E/DX2 analytically ! ! R26 R(12,25) 1.0859 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.3957 calculate D2E/DX2 analytically ! ! R28 R(13,26) 1.086 calculate D2E/DX2 analytically ! ! R29 R(14,27) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2034 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.0434 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.7527 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7497 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.1332 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 120.1161 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1004 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 120.1251 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 119.7738 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3279 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 120.0104 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 119.6618 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3737 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 119.7349 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 120.8796 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2417 calculate D2E/DX2 analytically ! ! A17 A(1,6,20) 120.7591 calculate D2E/DX2 analytically ! ! A18 A(5,6,20) 118.9912 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 122.1175 calculate D2E/DX2 analytically ! ! A20 A(5,7,15) 117.587 calculate D2E/DX2 analytically ! ! A21 A(5,7,21) 115.7326 calculate D2E/DX2 analytically ! ! A22 A(8,7,21) 116.0593 calculate D2E/DX2 analytically ! ! A23 A(15,7,21) 114.1013 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 122.1175 calculate D2E/DX2 analytically ! ! A25 A(7,8,22) 116.0593 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 117.587 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 115.7326 calculate D2E/DX2 analytically ! ! A28 A(15,8,22) 114.1013 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 120.8796 calculate D2E/DX2 analytically ! ! A30 A(8,9,14) 119.7349 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 119.3737 calculate D2E/DX2 analytically ! ! A32 A(9,10,11) 120.2417 calculate D2E/DX2 analytically ! ! A33 A(9,10,23) 118.9912 calculate D2E/DX2 analytically ! ! A34 A(11,10,23) 120.7591 calculate D2E/DX2 analytically ! ! A35 A(10,11,12) 120.2034 calculate D2E/DX2 analytically ! ! A36 A(10,11,24) 119.7527 calculate D2E/DX2 analytically ! ! A37 A(12,11,24) 120.0434 calculate D2E/DX2 analytically ! ! A38 A(11,12,13) 119.7497 calculate D2E/DX2 analytically ! ! A39 A(11,12,25) 120.1332 calculate D2E/DX2 analytically ! ! A40 A(13,12,25) 120.1161 calculate D2E/DX2 analytically ! ! A41 A(12,13,14) 120.1004 calculate D2E/DX2 analytically ! ! A42 A(12,13,26) 120.1251 calculate D2E/DX2 analytically ! ! A43 A(14,13,26) 119.7738 calculate D2E/DX2 analytically ! ! A44 A(9,14,13) 120.3279 calculate D2E/DX2 analytically ! ! A45 A(9,14,27) 119.6618 calculate D2E/DX2 analytically ! ! A46 A(13,14,27) 120.0104 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.3026 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 179.9394 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.4383 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) 0.1985 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0152 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,20) -178.9839 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.7264 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,20) 0.7578 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1041 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 179.5728 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) -179.7409 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,18) -0.0641 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3827 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) 179.6417 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) 179.9394 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,19) -0.0363 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.6657 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -178.098 calculate D2E/DX2 analytically ! ! D19 D(19,4,5,6) -179.3586 calculate D2E/DX2 analytically ! ! D20 D(19,4,5,7) 1.8777 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.4667 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,20) 178.52 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) 178.2825 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,20) -2.7308 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) 128.2448 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,15) -162.9503 calculate D2E/DX2 analytically ! ! D27 D(4,5,7,21) -23.196 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,8) -50.5 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,15) 18.3049 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,21) 158.0593 calculate D2E/DX2 analytically ! ! D31 D(5,7,8,9) -149.9434 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,22) 1.4109 calculate D2E/DX2 analytically ! ! D33 D(21,7,8,9) 1.4109 calculate D2E/DX2 analytically ! ! D34 D(21,7,8,22) 152.7652 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -50.5 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,14) 128.2447 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,10) 18.3049 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,14) -162.9504 calculate D2E/DX2 analytically ! ! D39 D(22,8,9,10) 158.0592 calculate D2E/DX2 analytically ! ! D40 D(22,8,9,14) -23.1961 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,11) 178.2825 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,23) -2.7308 calculate D2E/DX2 analytically ! ! D43 D(14,9,10,11) -0.4667 calculate D2E/DX2 analytically ! ! D44 D(14,9,10,23) 178.52 calculate D2E/DX2 analytically ! ! D45 D(8,9,14,13) -178.098 calculate D2E/DX2 analytically ! ! D46 D(8,9,14,27) 1.8777 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,13) 0.6657 calculate D2E/DX2 analytically ! ! D48 D(10,9,14,27) -179.3586 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,12) -0.0152 calculate D2E/DX2 analytically ! ! D50 D(9,10,11,24) 179.7264 calculate D2E/DX2 analytically ! ! D51 D(23,10,11,12) -178.9839 calculate D2E/DX2 analytically ! ! D52 D(23,10,11,24) 0.7578 calculate D2E/DX2 analytically ! ! D53 D(10,11,12,13) 0.3026 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,25) 179.9394 calculate D2E/DX2 analytically ! ! D55 D(24,11,12,13) -179.4383 calculate D2E/DX2 analytically ! ! D56 D(24,11,12,25) 0.1985 calculate D2E/DX2 analytically ! ! D57 D(11,12,13,14) -0.1041 calculate D2E/DX2 analytically ! ! D58 D(11,12,13,26) 179.5727 calculate D2E/DX2 analytically ! ! D59 D(25,12,13,14) -179.7409 calculate D2E/DX2 analytically ! ! D60 D(25,12,13,26) -0.0641 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,9) -0.3827 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,27) 179.6417 calculate D2E/DX2 analytically ! ! D63 D(26,13,14,9) 179.9394 calculate D2E/DX2 analytically ! ! D64 D(26,13,14,27) -0.0362 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 -3.984928 0.412136 -0.960286 2 6 0 -4.611231 -0.565050 -0.181182 3 6 0 -3.901182 -1.194243 0.844176 4 6 0 -2.570878 -0.849704 1.087964 5 6 0 -1.936664 0.121493 0.303132 6 6 0 -2.654557 0.754306 -0.720364 7 6 0 -0.504691 0.448488 0.547102 8 6 0 0.504691 0.448486 -0.547105 9 6 0 1.936664 0.121491 -0.303133 10 6 0 2.654558 0.754310 0.720359 11 6 0 3.984928 0.412141 0.960282 12 6 0 4.611231 -0.565051 0.181184 13 6 0 3.901181 -1.194249 -0.844169 14 6 0 2.570878 -0.849712 -1.087959 15 8 0 0.000000 1.678891 -0.000005 16 1 0 -4.535226 0.910859 -1.752775 17 1 0 -5.647563 -0.829918 -0.368364 18 1 0 -4.383833 -1.949268 1.457663 19 1 0 -2.021508 -1.336068 1.889977 20 1 0 -2.164301 1.523304 -1.309020 21 1 0 -0.129421 0.217677 1.545520 22 1 0 0.129421 0.217670 -1.545522 23 1 0 2.164302 1.523313 1.309010 24 1 0 4.535227 0.910869 1.752768 25 1 0 5.647562 -0.829918 0.368368 26 1 0 4.383831 -1.949279 -1.457651 27 1 0 2.021507 -1.336081 -1.889969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397910 0.000000 3 C 2.417343 1.396929 0.000000 4 C 2.790539 2.419669 1.395653 0.000000 5 C 2.424064 2.803429 2.425535 1.400504 0.000000 6 C 1.394464 2.420742 2.792615 2.418657 1.401202 7 C 3.792834 4.292008 3.784570 2.499393 1.488957 8 C 4.508738 5.228175 4.903666 3.717240 2.605771 9 C 5.965029 6.584918 6.093269 4.816255 3.920488 10 C 6.857435 7.439434 6.840315 5.478428 4.653370 11 C 8.197999 8.726500 8.048894 6.677362 5.965030 12 C 8.726500 9.229578 8.561345 7.244720 6.584918 13 C 8.048893 8.561344 7.982943 6.763091 6.093268 14 C 6.677361 7.244720 6.763091 5.583215 4.816254 15 O 4.290275 5.131428 4.918004 3.766548 2.503607 16 H 1.086090 2.157311 3.402590 3.876602 3.406226 17 H 2.158107 1.085898 2.157042 3.404008 3.889326 18 H 3.403209 2.157216 1.085993 2.152329 3.407290 19 H 3.877530 3.404531 2.155688 1.087006 2.156330 20 H 2.161248 3.408916 3.877895 3.397353 2.148471 21 H 4.602371 4.866291 4.087981 2.703586 2.195201 22 H 4.160310 4.994783 4.893865 3.919968 2.774073 23 H 6.648116 7.244983 6.662678 5.301132 4.449136 24 H 8.955581 9.464470 8.742427 7.351076 6.679066 25 H 9.802698 10.276916 9.567531 8.249907 7.643947 26 H 8.709752 9.190028 8.631914 7.487136 6.880197 27 H 6.324384 6.892580 6.524869 5.494966 4.754086 6 7 8 9 10 6 C 0.000000 7 C 2.514343 0.000000 8 C 3.178741 1.488671 0.000000 9 C 4.653369 2.605771 1.488957 0.000000 10 C 5.501125 3.178741 2.514343 1.401202 0.000000 11 C 6.857435 4.508738 3.792834 2.424063 1.394464 12 C 7.439433 5.228175 4.292008 2.803429 2.420742 13 C 6.840314 4.903665 3.784570 2.425535 2.792615 14 C 5.478427 3.717240 2.499393 1.400504 2.418657 15 O 2.901801 1.438030 1.438030 2.503607 2.901801 16 H 2.151115 4.663522 5.202710 6.679066 7.604859 17 H 3.404666 5.377874 6.286214 7.643947 8.521754 18 H 3.878596 4.650387 5.802239 6.880198 7.575744 19 H 3.403571 2.699758 3.937726 4.754087 5.253882 20 H 1.085461 2.711960 2.976452 4.449135 5.284991 21 H 3.434897 1.091302 2.198738 2.774072 2.952863 22 H 2.952862 2.198739 1.091302 2.195201 3.434897 23 H 5.284991 2.976453 2.711959 2.148471 1.085461 24 H 7.604859 5.202711 4.663521 3.406226 2.151115 25 H 8.521754 6.286214 5.377874 3.889326 3.404666 26 H 7.575742 5.802239 4.650387 3.407290 3.878596 27 H 5.253881 3.937725 2.699758 2.156330 3.403571 11 12 13 14 15 11 C 0.000000 12 C 1.397910 0.000000 13 C 2.417343 1.396929 0.000000 14 C 2.790539 2.419669 1.395653 0.000000 15 O 4.290275 5.131428 4.918004 3.766549 0.000000 16 H 8.955581 9.464469 8.742426 7.351075 4.922434 17 H 9.802698 10.276916 9.567530 8.249907 6.190701 18 H 8.709753 9.190029 8.631914 7.487136 5.874208 19 H 6.324385 6.892581 6.524869 5.494966 4.092494 20 H 6.648115 7.244982 6.662677 5.301131 2.534152 21 H 4.160311 4.994783 4.893864 3.919967 2.130855 22 H 4.602370 4.866291 4.087981 2.703586 2.130855 23 H 2.161248 3.408917 3.877895 3.397353 2.534152 24 H 1.086090 2.157311 3.402589 3.876602 4.922433 25 H 2.158107 1.085898 2.157042 3.404008 6.190701 26 H 3.403209 2.157216 1.085993 2.152329 5.874209 27 H 3.877530 3.404532 2.155688 1.087006 4.092494 16 17 18 19 20 16 H 0.000000 17 H 2.486803 0.000000 18 H 4.302343 2.486832 0.000000 19 H 4.963578 4.301693 2.478606 0.000000 20 H 2.488633 4.307621 4.963830 4.293016 0.000000 21 H 5.547105 5.933827 4.775290 2.472402 3.740829 22 H 4.720423 5.988044 5.838167 4.340882 2.649863 23 H 7.391434 8.329256 7.413433 5.102410 5.058744 24 H 9.724297 10.546030 9.371078 6.932411 7.391434 25 H 10.546029 11.319126 10.152260 7.834930 8.329255 26 H 9.371076 10.152260 9.239642 7.253345 7.413431 27 H 6.932410 7.834929 7.253345 5.534796 5.102408 21 22 23 24 25 21 H 0.000000 22 H 3.101861 0.000000 23 H 2.649865 3.740829 0.000000 24 H 4.720424 5.547105 2.488633 0.000000 25 H 5.988044 5.933827 4.307621 2.486803 0.000000 26 H 5.838166 4.775290 4.963831 4.302343 2.486832 27 H 4.340880 2.472402 4.293016 4.963578 4.301693 26 27 26 H 0.000000 27 H 2.478606 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 -3.985294 0.411817 -0.958764 2 6 0 -4.611300 -0.565371 -0.179424 3 6 0 -3.900860 -1.194565 0.845662 4 6 0 -2.570463 -0.850028 1.088943 5 6 0 -1.936548 0.121171 0.303871 6 6 0 -2.654832 0.753987 -0.719350 7 6 0 -0.504482 0.448167 0.547296 8 6 0 0.504482 0.448166 -0.547296 9 6 0 1.936548 0.121171 -0.303872 10 6 0 2.654832 0.753988 0.719348 11 6 0 3.985294 0.411819 0.958763 12 6 0 4.611300 -0.565371 0.179424 13 6 0 3.900859 -1.194568 -0.845659 14 6 0 2.570462 -0.850030 -1.088941 15 8 0 0.000000 1.678571 -0.000001 16 1 0 -4.535894 0.910542 -1.751042 17 1 0 -5.647703 -0.830239 -0.366211 18 1 0 -4.383276 -1.949592 1.459331 19 1 0 -2.020787 -1.336393 1.890746 20 1 0 -2.164800 1.522986 -1.308191 21 1 0 -0.128831 0.217353 1.545570 22 1 0 0.128831 0.217352 -1.545571 23 1 0 2.164801 1.522989 1.308188 24 1 0 4.535895 0.910545 1.751040 25 1 0 5.647702 -0.830239 0.366212 26 1 0 4.383275 -1.949596 -1.459327 27 1 0 2.020786 -1.336397 -1.890743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9234608 0.2579440 0.2540817 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 861.9230690425 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 = 861.9024412620 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 2105. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1810 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2125 1368. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950489460 A.U. after 1 cycles NFock= 1 Conv=0.22D-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= 1.78D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 67.9440 Anisotropy = 170.7807 XX= 43.6926 YX= -8.3051 ZX= -54.5446 XY= -6.9338 YY= 98.7470 ZY= 86.9420 XZ= -55.0946 YZ= 87.5759 ZZ= 61.3925 Eigenvalues: -30.7596 52.7938 181.7979 2 C Isotropic = 68.9749 Anisotropy = 169.2251 XX= -8.4877 YX= -45.8293 ZX= -37.8028 XY= -48.1449 YY= 111.3625 ZY= 54.9680 XZ= -39.3277 YZ= 54.2580 ZZ= 104.0499 Eigenvalues: -28.0000 53.1331 181.7916 3 C Isotropic = 68.6346 Anisotropy = 168.9731 XX= 48.4708 YX= -52.8041 ZX= -3.7939 XY= -52.2868 YY= 77.9875 ZY= 89.8116 XZ= -3.0072 YZ= 90.7476 ZZ= 79.4454 Eigenvalues: -29.0560 53.6764 181.2833 4 C Isotropic = 69.1211 Anisotropy = 160.7267 XX= 47.9701 YX= -7.5695 ZX= -52.7184 XY= 0.9547 YY= 104.0945 ZY= 80.0741 XZ= -52.3756 YZ= 86.5659 ZZ= 55.2987 Eigenvalues: -29.5555 60.6466 176.2722 5 C Isotropic = 58.1021 Anisotropy = 171.6863 XX= -7.3897 YX= -43.0588 ZX= -32.4139 XY= -44.7804 YY= 97.1033 ZY= 64.2442 XZ= -37.9680 YZ= 63.4807 ZZ= 84.5927 Eigenvalues: -25.1336 26.8803 172.5597 6 C Isotropic = 73.8835 Anisotropy = 170.7717 XX= 52.3538 YX= -50.8517 ZX= -7.4115 XY= -45.2971 YY= 82.3476 ZY= 91.6504 XZ= -2.6229 YZ= 93.2944 ZZ= 86.9492 Eigenvalues: -22.0201 55.9394 187.7313 7 C Isotropic = 125.7262 Anisotropy = 68.5130 XX= 147.0547 YX= 5.7849 ZX= 37.9646 XY= -3.1666 YY= 118.4160 ZY= 0.3190 XZ= 38.1477 YZ= 2.2337 ZZ= 111.7077 Eigenvalues: 87.4170 118.3600 171.4015 8 C Isotropic = 125.7261 Anisotropy = 68.5130 XX= 147.0547 YX= -5.7849 ZX= 37.9646 XY= 3.1666 YY= 118.4160 ZY= -0.3190 XZ= 38.1477 YZ= -2.2337 ZZ= 111.7077 Eigenvalues: 87.4170 118.3600 171.4015 9 C Isotropic = 58.1021 Anisotropy = 171.6863 XX= -7.3897 YX= 43.0588 ZX= -32.4140 XY= 44.7803 YY= 97.1030 ZY= -64.2442 XZ= -37.9680 YZ= -63.4808 ZZ= 84.5930 Eigenvalues: -25.1336 26.8803 172.5597 10 C Isotropic = 73.8835 Anisotropy = 170.7716 XX= 52.3539 YX= 50.8517 ZX= -7.4117 XY= 45.2971 YY= 82.3472 ZY= -91.6504 XZ= -2.6230 YZ= -93.2944 ZZ= 86.9496 Eigenvalues: -22.0201 55.9394 187.7313 11 C Isotropic = 67.9440 Anisotropy = 170.7807 XX= 43.6925 YX= 8.3050 ZX= -54.5447 XY= 6.9337 YY= 98.7466 ZY= -86.9421 XZ= -55.0946 YZ= -87.5760 ZZ= 61.3930 Eigenvalues: -30.7595 52.7938 181.7979 12 C Isotropic = 68.9749 Anisotropy = 169.2251 XX= -8.4877 YX= 45.8293 ZX= -37.8029 XY= 48.1449 YY= 111.3622 ZY= -54.9680 XZ= -39.3278 YZ= -54.2580 ZZ= 104.0501 Eigenvalues: -28.0000 53.1331 181.7916 13 C Isotropic = 68.6346 Anisotropy = 168.9731 XX= 48.4709 YX= 52.8041 ZX= -3.7941 XY= 52.2868 YY= 77.9870 ZY= -89.8117 XZ= -3.0074 YZ= -90.7476 ZZ= 79.4458 Eigenvalues: -29.0560 53.6764 181.2833 14 C Isotropic = 69.1211 Anisotropy = 160.7267 XX= 47.9701 YX= 7.5694 ZX= -52.7185 XY= -0.9548 YY= 104.0941 ZY= -80.0742 XZ= -52.3756 YZ= -86.5660 ZZ= 55.2991 Eigenvalues: -29.5555 60.6466 176.2723 15 O Isotropic = 271.6878 Anisotropy = 150.2446 XX= 367.5132 YX= 0.0001 ZX= 17.0486 XY= 0.0002 YY= 136.1415 ZY= -0.0001 XZ= 15.3350 YZ= -0.0001 ZZ= 311.4086 Eigenvalues: 136.1415 307.0710 371.8508 16 H Isotropic = 24.1801 Anisotropy = 5.1147 XX= 26.7431 YX= 1.8861 ZX= 0.5052 XY= 1.9979 YY= 23.0667 ZY= -1.7418 XZ= 0.5035 YZ= -1.6995 ZZ= 22.7306 Eigenvalues: 20.6805 24.2699 27.5899 17 H Isotropic = 24.2701 Anisotropy = 4.0556 XX= 24.5602 YX= 0.7034 ZX= 0.7526 XY= 0.6246 YY= 23.8188 ZY= -2.8370 XZ= 0.5858 YZ= -2.8249 ZZ= 24.4314 Eigenvalues: 21.0269 24.8096 26.9739 18 H Isotropic = 24.2507 Anisotropy = 4.7443 XX= 26.6760 YX= 0.7041 ZX= 1.7334 XY= 0.9253 YY= 22.6004 ZY= -1.6452 XZ= 1.6688 YZ= -1.6398 ZZ= 23.4756 Eigenvalues: 20.8374 24.5011 27.4136 19 H Isotropic = 24.2456 Anisotropy = 7.8979 XX= 26.9575 YX= 3.1054 ZX= -1.2491 XY= 3.3330 YY= 23.1054 ZY= -1.8392 XZ= -1.5784 YZ= -2.1346 ZZ= 22.6740 Eigenvalues: 20.5738 22.6522 29.5109 20 H Isotropic = 24.2980 Anisotropy = 10.6999 XX= 28.9089 YX= -0.9915 ZX= 4.4031 XY= -0.4045 YY= 21.2551 ZY= -1.7106 XZ= 4.5274 YZ= -1.4581 ZZ= 22.7300 Eigenvalues: 19.6078 21.8549 31.4313 21 H Isotropic = 28.2164 Anisotropy = 7.7654 XX= 29.9277 YX= 0.9336 ZX= 5.2919 XY= 4.3301 YY= 23.6863 ZY= -4.1365 XZ= -0.3914 YZ= -3.9781 ZZ= 31.0351 Eigenvalues: 20.6290 30.6268 33.3933 22 H Isotropic = 28.2164 Anisotropy = 7.7655 XX= 29.9277 YX= -0.9336 ZX= 5.2919 XY= -4.3301 YY= 23.6863 ZY= 4.1365 XZ= -0.3914 YZ= 3.9781 ZZ= 31.0351 Eigenvalues: 20.6290 30.6268 33.3933 23 H Isotropic = 24.2980 Anisotropy = 10.6999 XX= 28.9089 YX= 0.9915 ZX= 4.4031 XY= 0.4045 YY= 21.2551 ZY= 1.7106 XZ= 4.5274 YZ= 1.4581 ZZ= 22.7300 Eigenvalues: 19.6078 21.8549 31.4313 24 H Isotropic = 24.1801 Anisotropy = 5.1147 XX= 26.7431 YX= -1.8861 ZX= 0.5052 XY= -1.9979 YY= 23.0667 ZY= 1.7418 XZ= 0.5035 YZ= 1.6995 ZZ= 22.7306 Eigenvalues: 20.6805 24.2699 27.5899 25 H Isotropic = 24.2701 Anisotropy = 4.0556 XX= 24.5602 YX= -0.7034 ZX= 0.7526 XY= -0.6246 YY= 23.8188 ZY= 2.8370 XZ= 0.5858 YZ= 2.8249 ZZ= 24.4314 Eigenvalues: 21.0269 24.8096 26.9739 26 H Isotropic = 24.2507 Anisotropy = 4.7443 XX= 26.6760 YX= -0.7041 ZX= 1.7334 XY= -0.9253 YY= 22.6004 ZY= 1.6452 XZ= 1.6688 YZ= 1.6398 ZZ= 23.4756 Eigenvalues: 20.8374 24.5011 27.4136 27 H Isotropic = 24.2456 Anisotropy = 7.8979 XX= 26.9575 YX= -3.1054 ZX= -1.2491 XY= -3.3330 YY= 23.1054 ZY= 1.8392 XZ= -1.5784 YZ= 2.1346 ZZ= 22.6740 Eigenvalues: 20.5738 22.6522 29.5109 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. 56 vectors produced by pass 5 Test12= 1.44D-14 1.19D-09 XBig12= 7.66D-10 2.89D-06. 5 vectors produced by pass 6 Test12= 1.44D-14 1.19D-09 XBig12= 6.26D-13 7.32D-08. 3 vectors produced by pass 7 Test12= 1.44D-14 1.19D-09 XBig12= 5.61D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 469 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 0.204711D+02 0.243051D-05 0.954587D+01 2 0.108716D-03 0.174362D+03 -0.400633D-03 3 0.103647D+03 -0.414288D-03 -0.189538D+03 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.160754D+02 0.151253D-03 0.162902D+03 2 0.601312D-05 0.327441D+03 -0.758665D-03 3 -0.466200D+02 -0.707274D-03 -0.343516D+03 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.356923D+01 -0.812822D-05 -0.137631D+02 2 -0.812822D-05 -0.267310D+01 0.204879D-04 3 -0.137631D+02 0.204879D-04 0.115373D+02 OR G Eigenvalues: -11.7154 -2.6731 19.6835 Iso= -1.7650 Eigenvectors: (1) 0.860557 0.000000 0.509354 (2) 0.000001 1.000000 -0.000001 (3) -0.509354 0.000001 0.860557 w= 0.000000 a.u., Optical Rotation Beta= -1.7650 au. Molar Mass = 196.2482 grams/mole, [Alpha]D (static) = -347.63 deg. AAT (total): 0.2509 -0.0702 -0.2460 -0.2382 -0.5779 -0.0239 -0.3262 -0.0818 0.2999 -0.0090 0.1764 -0.1846 0.0826 -0.4105 0.3336 -0.0407 -0.2592 0.4411 -0.2668 0.2576 0.0534 0.3631 -0.2143 0.1844 0.2472 0.1095 0.5115 -0.2149 0.2139 0.3018 0.3018 0.1822 0.1454 0.3392 0.1448 0.0514 -0.0044 -0.1406 -0.0560 -0.1466 0.4764 0.1917 0.1476 -0.4619 -0.5756 0.2560 -0.2810 -0.1764 -0.3499 -0.1007 -0.1686 -0.2552 -0.1408 -0.1587 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 0.4619 -0.5756 0.2560 0.2810 -0.1764 0.3499 -0.1007 0.1686 -0.2552 0.1408 -0.1587 0.2509 0.0702 -0.2460 0.2382 -0.5779 0.0239 -0.3262 0.0818 0.2999 -0.0090 -0.1764 -0.1846 -0.0826 -0.4105 -0.3336 -0.0407 0.2592 0.4411 -0.2668 -0.2576 0.0534 -0.3631 -0.2143 -0.1844 0.2472 -0.1095 0.5115 -0.2149 -0.2139 0.3018 -0.3018 0.1822 -0.1454 0.3392 -0.1448 0.0514 -0.1851 0.0000 0.6947 0.0000 -0.2817 0.0000 -0.6154 0.0000 0.3422 0.0471 -0.1920 -0.1113 -0.0269 0.0891 -0.1091 -0.0337 -0.0294 -0.1228 0.0062 -0.0594 0.0770 0.0164 -0.0534 -0.1606 -0.0309 0.1710 0.0472 -0.0385 0.1326 0.1762 0.0229 0.1443 0.0057 0.0048 0.0813 -0.1139 -0.0382 -0.0751 0.0085 -0.0050 0.1825 -0.0743 0.0324 -0.0212 -0.1632 0.0768 -0.0571 -0.0278 -0.0316 0.1489 -0.0660 -0.0056 0.0359 -0.2131 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 0.0768 0.0571 -0.0278 0.0316 0.1489 0.0660 -0.0056 -0.0359 -0.2131 0.0471 0.1920 -0.1113 0.0269 0.0891 0.1091 -0.0337 0.0294 -0.1228 0.0062 0.0594 0.0770 -0.0164 -0.0534 0.1606 -0.0309 -0.1710 0.0472 -0.0385 -0.1326 0.1762 -0.0229 0.1443 -0.0057 0.0048 -0.0813 -0.1139 -0.0382 0.0751 0.0085 0.0050 0.1825 0.0743 0.0324 0.0212 -0.1632 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 0.00177 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 -- 1.20474 1.24028 1.25843 1.27386 1.27459 Alpha virt. eigenvalues -- 1.32662 1.34081 1.36393 1.39920 1.39933 Alpha virt. eigenvalues -- 1.40455 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 1.63733 1.71270 1.71799 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 2.49675 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 2.99245 3.02705 3.05301 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 3.97956 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 4.845301 0.541043 -0.030170 -0.044291 -0.021865 0.508621 2 C 0.541043 4.825171 0.544541 -0.042265 -0.033720 -0.040901 3 C -0.030170 0.544541 4.843272 0.506461 -0.013807 -0.043294 4 C -0.044291 -0.042265 0.506461 4.959298 0.509937 -0.050402 5 C -0.021865 -0.033720 -0.013807 0.509937 4.728856 0.522743 6 C 0.508621 -0.040901 -0.043294 -0.050402 0.522743 4.951163 7 C 0.006229 0.000391 0.006140 -0.052600 0.347868 -0.047617 8 C -0.000049 0.000019 -0.000166 0.002144 -0.027924 -0.007896 9 C 0.000003 0.000000 -0.000002 0.000024 0.001275 0.000459 10 C 0.000000 0.000000 0.000000 -0.000010 0.000459 -0.000012 11 C 0.000000 0.000000 0.000000 0.000000 0.000003 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 -0.000002 0.000000 14 C 0.000000 0.000000 0.000000 -0.000001 0.000024 -0.000010 15 O 0.000501 -0.000001 -0.000065 0.002098 -0.023865 -0.002375 16 H 0.370694 -0.040708 0.004377 0.000942 0.003506 -0.037769 17 H -0.040868 0.372520 -0.040701 0.004760 0.000616 0.004632 18 H 0.004478 -0.040427 0.369648 -0.036057 0.003211 0.000829 19 H 0.000306 0.004696 -0.042161 0.372319 -0.047488 0.005837 20 H -0.040694 0.004595 0.000119 0.006862 -0.041117 0.364885 21 H -0.000123 0.000008 -0.000022 -0.005558 -0.040732 0.005921 22 H -0.000309 -0.000003 -0.000002 -0.000238 0.000373 0.003829 23 H 0.000000 0.000000 0.000000 -0.000006 0.000099 -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 0.000018 -0.000003 7 8 9 10 11 12 1 C 0.006229 -0.000049 0.000003 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006140 -0.000166 -0.000002 0.000000 0.000000 0.000000 4 C -0.052600 0.002144 0.000024 -0.000010 0.000000 0.000000 5 C 0.347868 -0.027924 0.001275 0.000459 0.000003 0.000000 6 C -0.047617 -0.007896 0.000459 -0.000012 0.000000 0.000000 7 C 5.017092 0.259069 -0.027924 -0.007896 -0.000049 0.000019 8 C 0.259069 5.017092 0.347868 -0.047617 0.006229 0.000391 9 C -0.027924 0.347868 4.728856 0.522743 -0.021865 -0.033720 10 C -0.007896 -0.047617 0.522743 4.951163 0.508621 -0.040901 11 C -0.000049 0.006229 -0.021865 0.508621 4.845301 0.541043 12 C 0.000019 0.000391 -0.033720 -0.040901 0.541043 4.825171 13 C -0.000166 0.006140 -0.013807 -0.043294 -0.030170 0.544541 14 C 0.002144 -0.052600 0.509937 -0.050402 -0.044291 -0.042265 15 O 0.117342 0.117342 -0.023865 -0.002375 0.000501 -0.000001 16 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.008535 0.000204 0.000018 -0.000003 0.000000 0.000000 20 H -0.016607 0.001658 0.000099 -0.000001 0.000000 0.000000 21 H 0.373252 -0.030767 0.000373 0.003829 -0.000309 -0.000003 22 H -0.030767 0.373252 -0.040732 0.005921 -0.000123 0.000008 23 H 0.001658 -0.016607 -0.041117 0.364885 -0.040694 0.004595 24 H 0.000002 -0.000187 0.003506 -0.037769 0.370694 -0.040708 25 H 0.000000 0.000006 0.000616 0.004632 -0.040868 0.372520 26 H 0.000001 -0.000167 0.003211 0.000829 0.004478 -0.040427 27 H 0.000204 -0.008535 -0.047488 0.005837 0.000306 0.004696 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000501 0.370694 -0.040868 0.004478 2 C 0.000000 0.000000 -0.000001 -0.040708 0.372520 -0.040427 3 C 0.000000 0.000000 -0.000065 0.004377 -0.040701 0.369648 4 C 0.000000 -0.000001 0.002098 0.000942 0.004760 -0.036057 5 C -0.000002 0.000024 -0.023865 0.003506 0.000616 0.003211 6 C 0.000000 -0.000010 -0.002375 -0.037769 0.004632 0.000829 7 C -0.000166 0.002144 0.117342 -0.000187 0.000006 -0.000167 8 C 0.006140 -0.052600 0.117342 0.000002 0.000000 0.000001 9 C -0.013807 0.509937 -0.023865 0.000000 0.000000 0.000000 10 C -0.043294 -0.050402 -0.002375 0.000000 0.000000 0.000000 11 C -0.030170 -0.044291 0.000501 0.000000 0.000000 0.000000 12 C 0.544541 -0.042265 -0.000001 0.000000 0.000000 0.000000 13 C 4.843272 0.506461 -0.000065 0.000000 0.000000 0.000000 14 C 0.506461 4.959298 0.002098 0.000000 0.000000 0.000000 15 O -0.000065 0.002098 8.341717 0.000002 0.000000 0.000000 16 H 0.000000 0.000000 0.000002 0.609009 -0.005783 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005783 0.611050 -0.005770 18 H 0.000000 0.000000 0.000000 -0.000180 -0.005770 0.608348 19 H 0.000000 -0.000001 0.000031 0.000017 -0.000171 -0.005591 20 H 0.000000 -0.000006 0.013607 -0.005226 -0.000161 0.000016 21 H -0.000002 -0.000238 -0.032356 0.000002 0.000000 -0.000004 22 H -0.000022 -0.005558 -0.032356 0.000001 0.000000 0.000000 23 H 0.000119 0.006862 0.013607 0.000000 0.000000 0.000000 24 H 0.004377 0.000942 0.000002 0.000000 0.000000 0.000000 25 H -0.040701 0.004760 0.000000 0.000000 0.000000 0.000000 26 H 0.369648 -0.036057 0.000000 0.000000 0.000000 0.000000 27 H -0.042161 0.372319 0.000031 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000306 -0.040694 -0.000123 -0.000309 0.000000 0.000000 2 C 0.004696 0.004595 0.000008 -0.000003 0.000000 0.000000 3 C -0.042161 0.000119 -0.000022 -0.000002 0.000000 0.000000 4 C 0.372319 0.006862 -0.005558 -0.000238 -0.000006 0.000000 5 C -0.047488 -0.041117 -0.040732 0.000373 0.000099 0.000000 6 C 0.005837 0.364885 0.005921 0.003829 -0.000001 0.000000 7 C -0.008535 -0.016607 0.373252 -0.030767 0.001658 0.000002 8 C 0.000204 0.001658 -0.030767 0.373252 -0.016607 -0.000187 9 C 0.000018 0.000099 0.000373 -0.040732 -0.041117 0.003506 10 C -0.000003 -0.000001 0.003829 0.005921 0.364885 -0.037769 11 C 0.000000 0.000000 -0.000309 -0.000123 -0.040694 0.370694 12 C 0.000000 0.000000 -0.000003 0.000008 0.004595 -0.040708 13 C 0.000000 0.000000 -0.000002 -0.000022 0.000119 0.004377 14 C -0.000001 -0.000006 -0.000238 -0.005558 0.006862 0.000942 15 O 0.000031 0.013607 -0.032356 -0.032356 0.013607 0.000002 16 H 0.000017 -0.005226 0.000002 0.000001 0.000000 0.000000 17 H -0.000171 -0.000161 0.000000 0.000000 0.000000 0.000000 18 H -0.005591 0.000016 -0.000004 0.000000 0.000000 0.000000 19 H 0.615798 -0.000147 0.005786 -0.000008 -0.000001 0.000000 20 H -0.000147 0.605938 0.000303 -0.000378 -0.000002 0.000000 21 H 0.005786 0.000303 0.603998 0.002087 -0.000378 0.000001 22 H -0.000008 -0.000378 0.002087 0.603998 0.000303 0.000002 23 H -0.000001 -0.000002 -0.000378 0.000303 0.605938 -0.005226 24 H 0.000000 0.000000 0.000001 0.000002 -0.005226 0.609009 25 H 0.000000 0.000000 0.000000 0.000000 -0.000161 -0.005783 26 H 0.000000 0.000000 0.000000 -0.000004 0.000016 -0.000180 27 H 0.000000 -0.000001 -0.000008 0.005786 -0.000147 0.000017 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 0.000018 6 C 0.000000 0.000000 -0.000003 7 C 0.000000 0.000001 0.000204 8 C 0.000006 -0.000167 -0.008535 9 C 0.000616 0.003211 -0.047488 10 C 0.004632 0.000829 0.005837 11 C -0.040868 0.004478 0.000306 12 C 0.372520 -0.040427 0.004696 13 C -0.040701 0.369648 -0.042161 14 C 0.004760 -0.036057 0.372319 15 O 0.000000 0.000000 0.000031 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 0.000000 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 -0.000008 22 H 0.000000 -0.000004 0.005786 23 H -0.000161 0.000016 -0.000147 24 H -0.005783 -0.000180 0.000017 25 H 0.611050 -0.005770 -0.000171 26 H -0.005770 0.608348 -0.005591 27 H -0.000171 -0.005591 0.615798 Mulliken charges: 1 1 C -0.098807 2 C -0.094959 3 C -0.104167 4 C -0.133414 5 C 0.131533 6 C -0.138639 7 C 0.061099 8 C 0.061099 9 C 0.131533 10 C -0.138639 11 C -0.098807 12 C -0.094959 13 C -0.104167 14 C -0.133414 15 O -0.491553 16 H 0.101302 17 H 0.099871 18 H 0.101662 19 H 0.099096 20 H 0.106260 21 H 0.114939 22 H 0.114939 23 H 0.106260 24 H 0.101302 25 H 0.099871 26 H 0.101662 27 H 0.099096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002495 2 C 0.004912 3 C -0.002505 4 C -0.034318 5 C 0.131533 6 C -0.032379 7 C 0.176038 8 C 0.176038 9 C 0.131533 10 C -0.032379 11 C 0.002495 12 C 0.004912 13 C -0.002505 14 C -0.034318 15 O -0.491553 APT charges: 1 1 C 0.004514 2 C -0.054318 3 C 0.004816 4 C -0.080111 5 C 0.055040 6 C -0.087184 7 C 0.404689 8 C 0.404690 9 C 0.055040 10 C -0.087184 11 C 0.004514 12 C -0.054318 13 C 0.004816 14 C -0.080111 15 O -0.706883 16 H 0.015147 17 H 0.018936 18 H 0.016536 19 H 0.029247 20 H 0.062255 21 H -0.036125 22 H -0.036126 23 H 0.062255 24 H 0.015147 25 H 0.018936 26 H 0.016536 27 H 0.029247 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019661 2 C -0.035382 3 C 0.021352 4 C -0.050864 5 C 0.055040 6 C -0.024930 7 C 0.368564 8 C 0.368564 9 C 0.055040 10 C -0.024930 11 C 0.019661 12 C -0.035382 13 C 0.021352 14 C -0.050864 15 O -0.706883 Electronic spatial extent (au): = 4306.0945 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= -89.2379 ZZ= -80.9668 XY= 0.0000 XZ= 2.3688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2236 YY= -7.7473 ZZ= 0.5237 XY= 0.0000 XZ= 2.3688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.0439 ZZZ= 0.0000 XYY= 0.0001 XXY= -20.2322 XXZ= 0.0000 XZZ= -0.0001 YZZ= 1.3201 YYZ= 0.0000 XYZ= 22.3034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4524.9451 YYYY= -485.5713 ZZZZ= -417.9051 XXXY= 0.0001 XXXZ= 107.4046 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 7.5956 ZZZY= -0.0001 XXYY= -895.1861 XXZZ= -886.3406 YYZZ= -132.5447 XXYZ= 0.0000 YYXZ= -16.0674 ZZXY= 0.0000 N-N= 8.619024412620D+02 E-N=-3.152987520107D+03 KE= 6.100345360763D+02 Exact polarizability: 258.404 0.000 128.858 19.130 0.000 144.449 Approx polarizability: 293.599 0.000 180.088 27.099 0.000 196.127 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 --- -2.4124 0.0008 0.0009 0.0012 2.0851 5.2150 Low frequencies --- 38.3963 54.4270 57.3960 Diagonal vibrational polarizability: 10.5516848 9.8277282 15.2434019 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 -- 38.3865 54.4223 57.3950 Red. masses -- 3.6830 4.6906 5.0842 Frc consts -- 0.0032 0.0082 0.0099 IR Inten -- 0.0004 0.4887 0.2753 Dip. str. -- 0.0401 35.8208 19.1347 Rot. str. -- -0.1277 4.1853 -14.1087 E-M angle -- 90.0000 77.3584 179.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.10 0.11 -0.08 -0.16 -0.04 0.14 0.04 2 6 -0.01 0.01 0.02 0.02 -0.02 -0.15 -0.12 0.19 0.04 3 6 -0.06 0.13 0.13 -0.09 0.05 -0.03 -0.15 0.09 -0.01 4 6 -0.06 0.12 0.11 -0.10 0.05 0.07 -0.11 -0.06 -0.04 5 6 0.00 -0.01 0.00 -0.01 -0.02 0.06 -0.03 -0.10 -0.02 6 6 0.04 -0.12 -0.11 0.09 -0.08 -0.05 0.00 0.00 0.01 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 -0.04 -0.12 0.11 0.09 0.08 -0.05 0.00 0.00 -0.01 11 6 -0.04 -0.11 0.10 0.11 0.08 -0.16 0.04 0.14 -0.04 12 6 0.01 0.01 -0.02 0.02 0.02 -0.15 0.12 0.19 -0.04 13 6 0.06 0.13 -0.13 -0.09 -0.05 -0.03 0.15 0.09 0.01 14 6 0.06 0.12 -0.11 -0.10 -0.05 0.07 0.11 -0.06 0.04 15 8 0.00 -0.01 0.00 -0.01 0.00 0.22 0.00 -0.17 0.00 16 1 0.08 -0.21 -0.18 0.19 -0.13 -0.25 -0.01 0.23 0.07 17 1 -0.02 0.02 0.03 0.04 -0.02 -0.23 -0.15 0.31 0.07 18 1 -0.11 0.23 0.22 -0.15 0.11 -0.02 -0.21 0.12 -0.01 19 1 -0.10 0.21 0.20 -0.18 0.10 0.16 -0.14 -0.14 -0.06 20 1 0.08 -0.21 -0.19 0.15 -0.12 -0.06 0.06 -0.03 0.03 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 -0.08 -0.21 0.19 0.15 0.12 -0.06 -0.06 -0.03 -0.03 24 1 -0.08 -0.21 0.18 0.19 0.13 -0.25 0.01 0.23 -0.07 25 1 0.02 0.02 -0.03 0.04 0.02 -0.23 0.15 0.31 -0.07 26 1 0.11 0.23 -0.22 -0.15 -0.11 -0.02 0.21 0.12 0.01 27 1 0.10 0.21 -0.20 -0.18 -0.10 0.16 0.14 -0.14 0.06 4 5 6 A A A Frequencies -- 97.5434 167.6147 222.3767 Red. masses -- 4.3302 4.8743 4.3691 Frc consts -- 0.0243 0.0807 0.1273 IR Inten -- 1.6415 0.0034 10.2507 Dip. str. -- 67.1351 0.0817 183.8962 Rot. str. -- -31.3914 -0.8982 -24.8142 E-M angle -- 164.6865 90.0000 106.3849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.19 0.05 -0.01 -0.08 -0.04 -0.01 2 6 0.06 -0.09 -0.11 0.13 0.03 -0.09 0.02 -0.11 -0.01 3 6 0.04 -0.06 -0.08 0.02 0.02 -0.02 0.06 0.01 0.03 4 6 -0.01 0.06 0.03 0.00 0.00 0.11 0.02 0.14 0.01 5 6 -0.04 0.14 0.10 0.07 -0.02 0.16 -0.04 0.13 -0.05 6 6 -0.03 0.12 0.08 0.16 0.03 0.13 -0.11 0.10 -0.02 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 -0.03 -0.12 0.08 -0.16 0.03 -0.13 -0.11 -0.10 -0.02 11 6 0.02 -0.01 -0.02 -0.19 0.05 0.01 -0.08 0.04 -0.01 12 6 0.06 0.09 -0.11 -0.13 0.03 0.09 0.02 0.11 -0.01 13 6 0.04 0.06 -0.08 -0.02 0.02 0.02 0.06 -0.01 0.03 14 6 -0.01 -0.06 0.03 0.00 0.00 -0.11 0.02 -0.14 0.01 15 8 0.02 0.00 -0.16 0.00 -0.07 0.00 0.18 0.00 0.23 16 1 0.02 -0.02 -0.04 0.27 0.07 -0.05 -0.14 -0.10 -0.01 17 1 0.10 -0.19 -0.21 0.15 0.02 -0.21 0.05 -0.23 -0.03 18 1 0.07 -0.13 -0.14 -0.05 0.02 -0.09 0.13 -0.02 0.06 19 1 -0.02 0.08 0.05 -0.07 -0.03 0.14 0.07 0.20 0.01 20 1 -0.05 0.17 0.13 0.23 0.04 0.19 -0.17 0.12 -0.05 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 -0.05 -0.17 0.13 -0.23 0.04 -0.19 -0.17 -0.12 -0.05 24 1 0.02 0.02 -0.04 -0.27 0.07 0.05 -0.14 0.10 -0.01 25 1 0.10 0.19 -0.21 -0.15 0.02 0.21 0.05 0.23 -0.03 26 1 0.07 0.13 -0.14 0.05 0.02 0.09 0.13 0.02 0.06 27 1 -0.02 -0.08 0.05 0.07 -0.03 -0.14 0.07 -0.20 0.01 7 8 9 A A A Frequencies -- 236.4052 343.3452 377.8795 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. -- 2.4209 25.5265 1.8952 Rot. str. -- -2.7538 27.0678 7.2998 E-M angle -- 90.0000 19.9059 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 -0.01 0.04 0.05 0.04 -0.02 0.05 0.01 2 6 0.07 0.14 0.12 0.05 -0.07 -0.10 0.12 -0.06 -0.01 3 6 0.12 0.02 0.01 -0.05 0.03 0.03 0.12 0.04 0.05 4 6 0.16 -0.09 -0.11 -0.06 0.03 0.12 0.08 0.14 -0.01 5 6 0.10 -0.07 -0.10 0.02 -0.08 0.03 0.00 0.04 -0.13 6 6 0.14 -0.09 -0.13 0.01 0.05 0.13 -0.02 0.13 -0.07 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 -0.14 -0.09 0.13 0.01 -0.05 0.13 0.02 0.13 0.07 11 6 -0.10 0.02 0.01 0.04 -0.05 0.04 0.02 0.05 -0.01 12 6 -0.07 0.14 -0.12 0.05 0.07 -0.10 -0.12 -0.06 0.01 13 6 -0.12 0.02 -0.01 -0.05 -0.03 0.03 -0.12 0.04 -0.05 14 6 -0.16 -0.09 0.11 -0.06 -0.03 0.12 -0.08 0.14 0.01 15 8 0.00 0.05 0.00 -0.10 0.00 -0.10 0.00 -0.23 0.00 16 1 0.07 0.04 0.03 0.07 0.09 0.05 -0.13 0.03 0.07 17 1 0.01 0.28 0.26 0.10 -0.17 -0.25 0.15 -0.18 -0.03 18 1 0.10 0.05 0.04 -0.11 0.06 0.02 0.16 0.05 0.09 19 1 0.21 -0.12 -0.16 -0.12 0.06 0.18 0.16 0.26 0.01 20 1 0.16 -0.13 -0.16 0.03 0.10 0.21 -0.06 0.16 -0.06 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 -0.16 -0.13 0.16 0.03 -0.10 0.21 0.06 0.16 0.06 24 1 -0.07 0.04 -0.03 0.07 -0.09 0.05 0.13 0.03 -0.07 25 1 -0.01 0.28 -0.26 0.10 0.17 -0.25 -0.15 -0.18 0.03 26 1 -0.10 0.05 -0.04 -0.11 -0.06 0.02 -0.16 0.05 -0.09 27 1 -0.21 -0.12 0.16 -0.12 -0.06 0.18 -0.16 0.26 -0.01 10 11 12 A A A Frequencies -- 417.5961 417.5987 436.9517 Red. masses -- 3.0011 2.9936 7.9897 Frc consts -- 0.3083 0.3076 0.8988 IR Inten -- 0.0316 0.3739 2.3663 Dip. str. -- 0.3017 3.5719 21.6043 Rot. str. -- 0.4883 -0.4895 -2.8204 E-M angle -- 0.3655 146.7666 178.5319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.10 0.04 -0.11 -0.10 -0.05 -0.07 0.03 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 -0.15 -0.03 -0.06 4 6 -0.05 0.10 0.10 0.05 -0.11 -0.10 -0.11 -0.06 -0.01 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 -0.09 -0.05 0.11 0.10 -0.03 -0.11 0.09 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 -0.05 -0.11 0.09 -0.04 -0.11 0.10 -0.03 0.11 0.09 11 6 0.04 0.10 -0.10 0.04 0.11 -0.10 -0.05 0.07 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.02 -0.03 13 6 -0.04 -0.11 0.10 -0.04 -0.10 0.09 -0.15 0.03 -0.06 14 6 0.05 0.10 -0.10 0.05 0.11 -0.10 -0.11 0.06 -0.01 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.48 0.00 -0.10 16 1 -0.09 0.23 0.21 0.09 -0.23 -0.21 0.06 -0.03 -0.02 17 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.19 0.03 -0.05 18 1 0.08 -0.22 -0.21 -0.09 0.22 0.20 -0.12 -0.06 -0.07 19 1 -0.11 0.22 0.21 0.10 -0.23 -0.21 -0.22 -0.18 0.00 20 1 0.10 -0.23 -0.20 -0.09 0.22 0.20 -0.05 -0.14 0.03 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 -0.23 0.20 -0.09 -0.22 0.20 -0.05 0.14 0.03 24 1 0.09 0.23 -0.21 0.09 0.23 -0.21 0.06 0.03 -0.02 25 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.19 -0.03 -0.05 26 1 -0.08 -0.23 0.21 -0.09 -0.22 0.20 -0.12 0.06 -0.07 27 1 0.11 0.22 -0.21 0.10 0.23 -0.21 -0.22 0.18 0.00 13 14 15 A A A Frequencies -- 512.6089 527.4560 627.3851 Red. masses -- 3.5426 3.2524 6.1745 Frc consts -- 0.5485 0.5331 1.4319 IR Inten -- 3.0128 12.9241 41.2281 Dip. str. -- 23.4473 97.7513 262.1601 Rot. str. -- 2.6839 -26.8660 0.7972 E-M angle -- 90.0000 154.5022 88.4242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.07 0.06 -0.04 -0.07 -0.04 -0.10 0.02 2 6 -0.06 0.09 0.10 0.01 0.11 0.08 -0.19 0.01 0.01 3 6 0.04 -0.07 -0.07 0.03 -0.08 -0.04 0.05 0.07 -0.13 4 6 0.00 0.04 -0.02 0.00 -0.03 0.06 0.03 0.15 -0.07 5 6 -0.06 0.19 0.13 -0.09 0.11 0.14 0.15 0.10 0.06 6 6 -0.02 0.02 -0.03 0.01 0.00 0.02 -0.03 -0.02 0.09 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 0.02 0.02 0.03 0.01 0.00 0.02 -0.03 0.02 0.09 11 6 -0.01 -0.08 0.07 0.06 0.04 -0.07 -0.04 0.10 0.02 12 6 0.06 0.09 -0.10 0.01 -0.11 0.08 -0.19 -0.01 0.01 13 6 -0.04 -0.07 0.07 0.03 0.08 -0.04 0.05 -0.07 -0.13 14 6 0.00 0.04 0.02 0.00 0.03 0.06 0.03 -0.15 -0.07 15 8 0.00 -0.11 0.00 -0.01 0.00 -0.01 -0.27 0.00 0.01 16 1 0.06 -0.25 -0.21 0.12 -0.20 -0.21 0.12 -0.15 -0.12 17 1 -0.08 0.13 0.16 0.00 0.15 0.10 -0.17 -0.08 0.03 18 1 0.14 -0.24 -0.20 0.05 -0.23 -0.21 0.26 -0.07 -0.14 19 1 0.07 -0.10 -0.16 0.07 -0.16 -0.07 -0.04 -0.01 -0.12 20 1 0.02 -0.13 -0.19 0.12 -0.14 -0.09 -0.14 -0.09 -0.09 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 -0.02 -0.13 0.19 0.12 0.14 -0.09 -0.14 0.09 -0.09 24 1 -0.06 -0.25 0.21 0.12 0.20 -0.21 0.12 0.15 -0.12 25 1 0.08 0.13 -0.16 0.00 -0.15 0.10 -0.17 0.08 0.03 26 1 -0.14 -0.24 0.20 0.05 0.23 -0.21 0.26 0.07 -0.14 27 1 -0.07 -0.10 0.16 0.07 0.16 -0.07 -0.04 0.01 -0.12 16 17 18 A A A Frequencies -- 631.2872 631.6595 635.3472 Red. masses -- 6.4012 6.4494 5.4224 Frc consts -- 1.5030 1.5161 1.2896 IR Inten -- 1.0337 0.0063 0.7974 Dip. str. -- 6.5323 0.0396 5.0068 Rot. str. -- 2.1594 -0.2914 11.7402 E-M angle -- 22.1878 179.9693 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.16 -0.18 0.06 -0.15 0.02 0.06 -0.12 2 6 -0.02 -0.06 0.08 -0.02 0.06 -0.08 0.17 0.09 0.05 3 6 -0.16 -0.15 0.08 0.17 0.17 -0.10 0.01 -0.11 0.07 4 6 -0.16 0.08 -0.15 0.17 -0.05 0.13 -0.03 -0.10 0.16 5 6 0.01 0.08 -0.07 0.02 -0.06 0.07 -0.19 -0.05 0.01 6 6 0.15 0.15 -0.07 -0.16 -0.14 0.09 -0.03 0.07 -0.03 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 0.15 -0.15 -0.07 0.16 -0.14 -0.09 0.03 0.07 0.03 11 6 0.17 0.08 0.16 0.18 0.06 0.15 -0.02 0.06 0.12 12 6 -0.02 0.06 0.08 0.02 0.06 0.08 -0.17 0.09 -0.05 13 6 -0.16 0.15 0.08 -0.17 0.17 0.10 -0.01 -0.11 -0.07 14 6 -0.16 -0.08 -0.15 -0.17 -0.05 -0.13 0.03 -0.10 -0.16 15 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.02 0.00 16 1 0.10 -0.17 0.16 -0.08 0.13 -0.18 -0.06 -0.09 -0.15 17 1 -0.02 0.12 -0.14 0.00 -0.14 0.14 0.17 0.10 0.04 18 1 -0.03 -0.20 0.13 0.08 0.18 -0.16 -0.16 -0.15 -0.11 19 1 -0.07 0.12 -0.19 0.07 -0.12 0.16 0.09 -0.07 0.09 20 1 0.05 0.14 -0.17 -0.07 -0.15 0.14 0.16 0.01 0.05 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 0.05 -0.14 -0.17 0.07 -0.15 -0.14 -0.16 0.01 -0.05 24 1 0.10 0.17 0.16 0.08 0.13 0.18 0.06 -0.09 0.15 25 1 -0.02 -0.12 -0.14 0.00 -0.14 -0.14 -0.17 0.10 -0.04 26 1 -0.03 0.20 0.13 -0.08 0.18 0.16 0.16 -0.15 0.11 27 1 -0.07 -0.12 -0.19 -0.07 -0.12 -0.16 -0.09 -0.07 -0.09 19 20 21 A A A Frequencies -- 713.2560 713.5987 761.9849 Red. masses -- 2.1403 2.0242 1.7050 Frc consts -- 0.6415 0.6073 0.5833 IR Inten -- 21.9708 28.3531 64.2727 Dip. str. -- 122.8876 158.5092 336.5017 Rot. str. -- 97.3662 -119.2432 238.0725 E-M angle -- 0.0022 152.9216 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.06 0.03 -0.07 -0.08 0.01 -0.01 0.02 2 6 -0.04 0.04 0.04 -0.01 0.05 0.04 -0.04 0.05 0.04 3 6 0.04 -0.07 -0.08 0.03 -0.08 -0.07 0.01 0.02 -0.01 4 6 -0.02 0.06 0.03 -0.02 0.04 0.04 -0.01 0.06 0.03 5 6 0.04 -0.07 -0.06 0.02 -0.07 -0.06 0.04 -0.07 -0.07 6 6 -0.02 0.05 0.06 -0.02 0.05 0.04 -0.01 0.02 0.06 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 0.05 -0.06 -0.02 -0.05 0.04 0.01 0.02 -0.06 11 6 -0.04 -0.09 0.06 0.03 0.07 -0.08 -0.01 -0.01 -0.02 12 6 0.04 0.04 -0.04 -0.01 -0.05 0.04 0.04 0.05 -0.04 13 6 -0.04 -0.07 0.08 0.03 0.08 -0.07 -0.01 0.02 0.01 14 6 0.02 0.06 -0.03 -0.02 -0.04 0.04 0.01 0.06 -0.03 15 8 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.05 0.00 16 1 -0.01 0.06 0.06 -0.04 0.07 0.06 0.16 -0.26 -0.23 17 1 -0.14 0.28 0.26 -0.12 0.29 0.26 0.09 -0.26 -0.24 18 1 -0.01 0.07 0.06 -0.04 0.07 0.07 0.15 -0.26 -0.25 19 1 -0.12 0.27 0.23 -0.11 0.26 0.24 0.04 -0.10 -0.10 20 1 -0.11 0.24 0.24 -0.10 0.25 0.24 0.03 -0.09 -0.06 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 0.11 0.24 -0.24 -0.10 -0.25 0.24 -0.03 -0.09 0.06 24 1 0.01 0.06 -0.06 -0.04 -0.07 0.06 -0.16 -0.26 0.23 25 1 0.14 0.28 -0.26 -0.12 -0.29 0.26 -0.09 -0.26 0.24 26 1 0.01 0.07 -0.06 -0.04 -0.07 0.07 -0.15 -0.26 0.25 27 1 0.12 0.27 -0.23 -0.11 -0.26 0.24 -0.04 -0.10 0.10 22 23 24 A A A Frequencies -- 769.0789 821.1116 856.2354 Red. masses -- 1.8271 4.6676 3.5283 Frc consts -- 0.6367 1.8542 1.5240 IR Inten -- 23.4563 13.0738 9.5359 Dip. str. -- 121.6734 63.5193 44.4297 Rot. str. -- -129.3924 -6.9172 -23.6600 E-M angle -- 148.6352 107.6797 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.09 -0.05 0.11 0.08 -0.05 0.11 2 6 0.01 0.06 0.06 -0.09 0.03 0.01 -0.05 -0.03 -0.04 3 6 -0.01 -0.02 0.02 0.03 0.07 -0.05 0.05 0.07 -0.07 4 6 -0.03 0.03 0.05 0.02 0.05 -0.02 0.03 0.02 -0.04 5 6 0.02 -0.09 -0.08 0.03 -0.07 -0.07 -0.04 0.04 0.03 6 6 -0.03 0.06 0.01 0.04 -0.06 0.11 0.04 -0.05 0.09 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 -0.06 0.01 0.04 0.06 0.11 -0.04 -0.05 -0.09 11 6 -0.03 -0.02 -0.03 0.09 0.05 0.11 -0.08 -0.05 -0.11 12 6 0.01 -0.06 0.06 -0.09 -0.03 0.01 0.05 -0.03 0.04 13 6 -0.01 0.02 0.02 0.03 -0.07 -0.05 -0.05 0.07 0.07 14 6 -0.03 -0.03 0.05 0.02 -0.05 -0.02 -0.03 0.02 0.04 15 8 0.03 0.00 -0.02 0.00 0.00 0.12 0.00 -0.11 0.00 16 1 0.04 -0.26 -0.26 0.30 -0.11 -0.07 0.23 0.02 0.06 17 1 0.14 -0.26 -0.22 0.01 -0.17 -0.24 -0.10 0.12 0.05 18 1 0.08 -0.29 -0.25 0.17 -0.09 -0.14 0.08 0.19 0.10 19 1 0.05 -0.09 -0.06 -0.02 0.05 0.01 -0.01 0.04 0.00 20 1 0.02 -0.04 -0.07 0.02 -0.04 0.11 0.09 -0.18 -0.02 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 0.02 0.04 -0.07 0.02 0.04 0.11 -0.09 -0.18 0.02 24 1 0.04 0.26 -0.26 0.30 0.11 -0.07 -0.23 0.02 -0.06 25 1 0.14 0.26 -0.22 0.01 0.17 -0.24 0.10 0.12 -0.05 26 1 0.08 0.29 -0.25 0.17 0.09 -0.14 -0.08 0.19 -0.10 27 1 0.05 0.09 -0.06 -0.02 -0.05 0.01 0.01 0.04 0.00 25 26 27 A A A Frequencies -- 865.1740 866.0602 888.9907 Red. masses -- 1.2730 1.2686 6.3005 Frc consts -- 0.5614 0.5606 2.9337 IR Inten -- 1.0490 0.0199 22.1116 Dip. str. -- 4.8370 0.0915 99.2269 Rot. str. -- -2.8189 -0.3973 -0.7509 E-M angle -- 110.0559 90.0000 90.6451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 -0.02 0.04 0.02 -0.06 0.04 -0.10 2 6 0.00 0.01 0.00 0.00 0.01 0.01 0.05 0.01 0.00 3 6 0.01 -0.04 -0.02 0.01 -0.04 -0.02 -0.10 -0.09 0.09 4 6 0.01 -0.05 -0.03 0.01 -0.04 -0.03 -0.03 -0.03 0.06 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.06 0.02 0.01 6 6 -0.02 0.04 0.03 -0.02 0.04 0.02 -0.02 0.02 -0.05 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 -0.02 -0.04 0.03 0.02 0.04 -0.02 -0.02 -0.02 -0.05 11 6 -0.02 -0.04 0.03 0.02 0.04 -0.02 -0.06 -0.04 -0.10 12 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.05 -0.01 0.00 13 6 0.01 0.04 -0.02 -0.01 -0.04 0.02 -0.10 0.09 0.09 14 6 0.01 0.05 -0.03 -0.01 -0.04 0.03 -0.03 0.03 0.06 15 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.16 0.00 0.19 16 1 0.09 -0.25 -0.24 0.09 -0.26 -0.25 -0.21 0.10 0.04 17 1 0.02 -0.02 -0.03 0.03 -0.05 -0.04 0.04 0.06 -0.02 18 1 -0.12 0.22 0.20 -0.11 0.21 0.20 -0.17 -0.20 -0.09 19 1 -0.11 0.26 0.24 -0.12 0.27 0.25 0.03 -0.12 -0.03 20 1 0.09 -0.23 -0.23 0.08 -0.21 -0.22 -0.05 0.10 0.02 21 1 0.03 0.00 -0.01 0.04 -0.02 0.00 0.27 0.10 -0.15 22 1 0.03 0.00 -0.01 -0.04 -0.02 0.00 0.27 -0.10 -0.15 23 1 0.09 0.23 -0.23 -0.08 -0.21 0.22 -0.05 -0.10 0.02 24 1 0.09 0.25 -0.24 -0.09 -0.26 0.25 -0.21 -0.10 0.04 25 1 0.02 0.02 -0.03 -0.03 -0.05 0.04 0.04 -0.06 -0.02 26 1 -0.12 -0.22 0.20 0.11 0.21 -0.20 -0.17 0.20 -0.09 27 1 -0.11 -0.26 0.24 0.12 0.27 -0.25 0.03 0.12 -0.03 28 29 30 A A A Frequencies -- 890.7145 934.6306 943.1938 Red. masses -- 3.4160 1.3901 1.6573 Frc consts -- 1.5968 0.7155 0.8687 IR Inten -- 51.8822 3.3258 2.0484 Dip. str. -- 232.3740 14.1958 8.6643 Rot. str. -- 58.3331 -9.7691 0.3244 E-M angle -- 0.0050 168.2924 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 2 6 0.01 -0.04 -0.04 0.02 -0.05 -0.05 -0.03 0.05 0.04 3 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.02 0.00 4 6 0.00 0.02 0.01 -0.02 0.05 0.05 0.03 -0.05 -0.05 5 6 -0.02 0.04 0.03 0.01 -0.03 -0.03 -0.03 0.05 0.04 6 6 -0.01 0.01 0.03 -0.02 0.04 0.05 0.02 -0.05 -0.03 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 0.01 0.01 -0.03 -0.02 -0.04 0.05 -0.02 -0.05 0.03 11 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 12 6 -0.01 -0.04 0.04 0.02 0.05 -0.05 0.03 0.05 -0.04 13 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.02 0.00 14 6 0.00 0.02 -0.01 -0.02 -0.05 0.05 -0.03 -0.05 0.05 15 8 0.00 0.25 0.00 0.01 0.00 0.01 0.00 0.06 0.00 16 1 0.01 0.03 0.03 0.03 -0.03 -0.03 0.00 0.05 0.05 17 1 -0.11 0.25 0.22 -0.12 0.29 0.25 0.11 -0.28 -0.25 18 1 -0.05 0.15 0.13 -0.02 0.06 0.05 0.03 -0.03 -0.03 19 1 0.06 -0.15 -0.14 0.12 -0.28 -0.26 -0.12 0.29 0.25 20 1 0.10 -0.21 -0.17 0.10 -0.26 -0.25 -0.08 0.24 0.27 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 -0.10 -0.21 0.17 0.10 0.26 -0.25 0.08 0.24 -0.27 24 1 -0.01 0.02 -0.03 0.03 0.03 -0.03 0.00 0.05 -0.05 25 1 0.11 0.25 -0.22 -0.12 -0.29 0.25 -0.11 -0.28 0.25 26 1 0.05 0.15 -0.13 -0.02 -0.06 0.05 -0.03 -0.03 0.03 27 1 -0.06 -0.15 0.14 0.12 0.28 -0.26 0.12 0.29 -0.25 31 32 33 A A A Frequencies -- 981.9998 982.0208 1005.6430 Red. masses -- 1.3493 1.3475 1.2578 Frc consts -- 0.7666 0.7657 0.7495 IR Inten -- 0.2080 0.0346 0.3685 Dip. str. -- 0.8450 0.1407 1.4617 Rot. str. -- -0.5142 0.2383 -1.2623 E-M angle -- 123.7850 0.4509 140.2264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 0.02 -0.04 -0.03 0.02 -0.05 -0.04 2 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.05 0.04 3 6 0.02 -0.05 -0.04 -0.02 0.05 0.04 0.01 -0.03 -0.03 4 6 -0.02 0.04 0.03 0.02 -0.04 -0.03 -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 -0.04 -0.04 -0.02 0.04 0.04 -0.01 0.02 0.03 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 -0.04 0.02 0.04 -0.04 -0.01 -0.02 0.03 11 6 -0.02 -0.04 0.03 -0.02 -0.04 0.03 0.02 0.05 -0.04 12 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.04 13 6 0.02 0.05 -0.04 0.02 0.05 -0.04 0.01 0.03 -0.03 14 6 -0.02 -0.04 0.03 -0.02 -0.04 0.04 -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 0.08 -0.21 -0.20 -0.09 0.21 0.19 -0.12 0.27 0.26 17 1 0.03 -0.07 -0.06 -0.03 0.07 0.06 0.12 -0.27 -0.25 18 1 -0.12 0.28 0.26 0.11 -0.28 -0.26 -0.10 0.22 0.19 19 1 0.10 -0.22 -0.20 -0.10 0.22 0.20 0.04 -0.11 -0.10 20 1 -0.09 0.25 0.25 0.08 -0.24 -0.25 0.05 -0.18 -0.17 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 -0.09 -0.25 0.25 -0.08 -0.25 0.25 0.05 0.18 -0.17 24 1 0.08 0.20 -0.19 0.09 0.21 -0.19 -0.12 -0.28 0.26 25 1 0.03 0.07 -0.06 0.03 0.07 -0.06 0.12 0.27 -0.25 26 1 -0.12 -0.28 0.26 -0.11 -0.28 0.26 -0.10 -0.22 0.19 27 1 0.10 0.22 -0.20 0.10 0.22 -0.20 0.04 0.11 -0.10 34 35 36 A A A Frequencies -- 1005.7354 1013.7275 1013.7936 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. -- 0.0996 1.3597 0.0754 Rot. str. -- 0.2562 -0.1688 0.1096 E-M angle -- 0.1923 154.0792 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 -0.02 0.03 -0.03 0.02 -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 -0.01 0.03 0.03 -0.01 -0.03 0.03 0.01 0.03 -0.03 4 6 0.01 -0.01 -0.01 -0.13 0.13 -0.21 0.13 -0.13 0.21 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 6 6 0.01 -0.02 -0.02 -0.11 -0.20 0.16 0.11 0.20 -0.16 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 -0.02 0.02 -0.11 0.20 0.16 -0.11 0.20 0.16 11 6 0.02 0.04 -0.04 -0.02 -0.03 -0.03 -0.02 -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 0.01 0.03 -0.03 -0.01 0.03 0.03 -0.01 0.03 0.03 14 6 -0.01 -0.01 0.01 -0.13 -0.13 -0.21 -0.13 -0.13 -0.21 15 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.12 -0.28 -0.26 0.02 0.01 -0.05 -0.02 -0.01 0.05 17 1 -0.12 0.27 0.25 0.25 0.09 0.07 -0.25 -0.09 -0.06 18 1 0.10 -0.22 -0.20 0.03 -0.05 0.02 -0.02 0.04 -0.02 19 1 -0.04 0.11 0.10 -0.11 0.18 -0.21 0.11 -0.17 0.22 20 1 -0.05 0.18 0.18 -0.09 -0.18 0.22 0.09 0.19 -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 0.05 0.18 -0.18 -0.09 0.18 0.22 -0.09 0.19 0.22 24 1 -0.12 -0.27 0.26 0.02 -0.01 -0.05 0.02 -0.01 -0.05 25 1 0.12 0.27 -0.25 0.25 -0.09 0.07 0.25 -0.09 0.06 26 1 -0.10 -0.22 0.20 0.03 0.05 0.02 0.02 0.04 0.02 27 1 0.04 0.11 -0.10 -0.11 -0.18 -0.21 -0.11 -0.17 -0.22 37 38 39 A A A Frequencies -- 1053.4171 1055.3892 1105.7653 Red. masses -- 2.2371 2.1264 1.5462 Frc consts -- 1.4627 1.3954 1.1139 IR Inten -- 1.3013 9.4653 5.3251 Dip. str. -- 4.9280 35.7792 19.2121 Rot. str. -- -1.2778 1.8808 -10.5368 E-M angle -- 179.9945 82.2417 179.9929 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.10 0.01 -0.08 0.10 0.03 -0.01 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 0.10 -0.10 0.01 0.09 -0.09 -0.04 -0.04 0.03 4 6 -0.04 -0.04 0.03 -0.03 -0.04 0.03 0.06 0.00 0.04 5 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 6 6 -0.04 0.02 -0.04 -0.04 0.02 -0.05 -0.06 -0.04 0.01 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 0.02 0.04 -0.04 -0.02 -0.05 0.06 -0.04 -0.01 11 6 -0.02 -0.08 -0.10 0.01 0.08 0.10 -0.03 -0.01 -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 0.10 0.10 0.01 -0.09 -0.09 0.04 -0.04 -0.03 14 6 0.04 -0.04 -0.03 -0.03 0.04 0.03 -0.06 0.00 -0.04 15 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 16 1 -0.20 -0.26 0.16 -0.20 -0.26 0.15 0.15 0.06 0.00 17 1 0.11 0.02 0.04 0.11 0.03 0.03 -0.01 0.25 -0.28 18 1 -0.21 0.13 -0.24 -0.22 0.12 -0.24 -0.19 -0.02 -0.06 19 1 -0.23 -0.17 0.07 -0.23 -0.17 0.08 0.24 0.10 -0.01 20 1 -0.24 0.07 -0.15 -0.26 0.08 -0.14 -0.31 0.02 -0.12 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 0.24 0.07 0.15 -0.26 -0.08 -0.14 0.31 0.02 0.12 24 1 0.20 -0.26 -0.16 -0.20 0.26 0.15 -0.15 0.06 0.00 25 1 -0.11 0.02 -0.04 0.11 -0.03 0.03 0.01 0.25 0.28 26 1 0.21 0.13 0.24 -0.22 -0.12 -0.24 0.19 -0.02 0.06 27 1 0.23 -0.17 -0.07 -0.23 0.17 0.08 -0.24 0.10 0.01 40 41 42 A A A Frequencies -- 1106.7066 1119.5969 1131.8973 Red. masses -- 1.4803 1.4332 1.2609 Frc consts -- 1.0682 1.0585 0.9518 IR Inten -- 4.4906 4.1683 2.0561 Dip. str. -- 16.1876 14.8527 7.2469 Rot. str. -- 8.0708 7.0596 -5.1012 E-M angle -- 45.8459 47.3416 179.9983 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 0.00 -0.02 0.00 0.01 -0.01 2 6 0.00 0.03 -0.04 0.00 -0.02 0.03 -0.01 -0.01 0.01 3 6 -0.03 -0.03 0.02 0.03 0.03 -0.02 0.02 0.01 0.00 4 6 0.05 -0.01 0.03 -0.05 -0.01 -0.02 -0.03 0.00 -0.01 5 6 -0.01 0.04 -0.01 -0.02 0.00 0.02 -0.02 -0.02 -0.01 6 6 -0.04 -0.03 0.01 0.05 0.02 0.00 0.02 0.01 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 -0.04 0.03 0.01 0.05 -0.02 0.00 -0.02 0.01 -0.01 11 6 0.03 0.02 0.03 -0.02 0.00 -0.02 0.00 0.01 0.01 12 6 0.00 -0.03 -0.04 0.00 0.02 0.03 0.01 -0.01 -0.01 13 6 -0.03 0.03 0.02 0.03 -0.03 -0.02 -0.02 0.01 0.00 14 6 0.05 0.01 0.03 -0.05 0.01 -0.02 0.03 0.00 0.01 15 8 0.00 0.00 0.04 0.00 0.00 0.06 0.00 -0.02 0.00 16 1 0.13 0.04 0.00 -0.11 -0.05 0.01 -0.01 0.01 0.00 17 1 -0.01 0.20 -0.22 0.01 -0.17 0.19 0.00 -0.09 0.09 18 1 -0.14 -0.02 -0.05 0.12 0.02 0.03 0.10 0.00 0.05 19 1 0.19 0.12 0.01 -0.19 -0.07 0.03 -0.09 -0.06 -0.01 20 1 -0.21 0.01 -0.06 0.25 -0.01 0.12 0.13 -0.02 0.06 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 -0.21 -0.01 -0.06 0.25 0.01 0.12 -0.13 -0.02 -0.06 24 1 0.13 -0.04 0.00 -0.11 0.05 0.01 0.01 0.01 0.00 25 1 -0.01 -0.20 -0.22 0.01 0.17 0.19 0.00 -0.09 -0.09 26 1 -0.14 0.02 -0.05 0.12 -0.02 0.03 -0.10 0.00 -0.05 27 1 0.19 -0.12 0.01 -0.19 0.07 0.03 0.09 -0.06 0.01 43 44 45 A A A Frequencies -- 1191.9664 1191.9764 1203.5679 Red. masses -- 1.1062 1.1080 3.1274 Frc consts -- 0.9260 0.9275 2.6692 IR Inten -- 0.7065 0.0568 1.1459 Dip. str. -- 2.3647 0.1899 3.7984 Rot. str. -- 0.4789 -0.3344 -3.9749 E-M angle -- 56.8109 178.1466 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 0.02 -0.01 -0.05 0.02 -0.05 2 6 0.00 -0.03 0.03 0.00 -0.03 0.04 0.02 0.00 0.01 3 6 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.03 -0.04 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.20 0.08 0.03 6 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.04 0.01 0.00 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 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.04 0.01 0.00 11 6 0.03 -0.02 -0.01 -0.03 0.02 0.01 0.05 0.02 0.05 12 6 0.00 0.03 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.01 13 6 -0.03 0.00 -0.02 0.03 0.00 0.02 0.03 -0.04 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 16 1 0.29 0.19 -0.08 0.29 0.19 -0.08 -0.16 -0.04 -0.03 17 1 0.02 -0.31 0.35 0.02 -0.32 0.36 0.02 -0.04 0.05 18 1 -0.28 0.04 -0.17 -0.29 0.04 -0.18 -0.06 -0.04 0.02 19 1 0.08 0.06 -0.03 0.08 0.05 -0.02 -0.43 -0.29 0.15 20 1 -0.12 0.02 -0.07 -0.12 0.03 -0.07 -0.17 0.07 -0.10 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 -0.12 -0.02 -0.07 0.12 0.03 0.07 0.17 0.07 0.10 24 1 0.29 -0.20 -0.08 -0.28 0.19 0.08 0.16 -0.04 0.03 25 1 0.02 0.32 0.35 -0.02 -0.31 -0.35 -0.02 -0.04 -0.05 26 1 -0.29 -0.04 -0.18 0.29 0.04 0.18 0.06 -0.04 -0.02 27 1 0.09 -0.06 -0.03 -0.08 0.05 0.02 0.43 -0.29 -0.15 46 47 48 A A A Frequencies -- 1208.9739 1210.3918 1247.8930 Red. masses -- 1.1355 1.1922 2.4985 Frc consts -- 0.9779 1.0290 2.2924 IR Inten -- 1.3749 0.1030 0.4406 Dip. str. -- 4.5371 0.3394 1.4085 Rot. str. -- 3.0887 -0.7076 -0.6258 E-M angle -- 59.0455 90.0000 116.0986 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.03 -0.02 0.00 -0.06 0.01 -0.04 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.03 -0.01 0.02 -0.04 0.00 -0.02 -0.04 -0.04 0.03 4 6 -0.03 -0.02 0.01 0.03 0.02 -0.01 0.03 0.00 0.01 5 6 0.03 0.01 0.00 0.02 0.01 0.00 0.20 0.07 0.01 6 6 -0.03 0.00 -0.02 0.04 0.00 0.02 0.06 0.00 0.03 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 0.00 -0.02 -0.04 0.00 -0.02 0.06 0.00 0.03 11 6 0.02 -0.02 -0.01 0.03 -0.02 0.00 -0.06 -0.01 -0.04 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.03 0.01 0.02 0.04 0.00 0.02 -0.04 0.04 0.03 14 6 -0.03 0.02 0.01 -0.03 0.02 0.01 0.03 0.00 0.01 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 16 1 0.24 0.16 -0.07 -0.29 -0.19 0.07 -0.24 -0.10 0.00 17 1 0.01 0.01 0.00 0.00 -0.02 0.02 0.00 -0.03 0.03 18 1 0.28 -0.04 0.18 -0.32 0.04 -0.19 -0.27 -0.02 -0.11 19 1 -0.32 -0.21 0.09 0.25 0.16 -0.06 -0.19 -0.16 0.08 20 1 -0.31 0.06 -0.18 0.30 -0.05 0.18 -0.02 0.01 -0.03 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 -0.31 -0.06 -0.18 -0.30 -0.05 -0.18 -0.02 -0.01 -0.03 24 1 0.24 -0.16 -0.07 0.29 -0.19 -0.07 -0.24 0.10 0.00 25 1 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.03 0.03 26 1 0.28 0.04 0.18 0.32 0.04 0.19 -0.27 0.02 -0.11 27 1 -0.32 0.21 0.09 -0.25 0.16 0.06 -0.19 0.16 0.08 49 50 51 A A A Frequencies -- 1281.8035 1325.3863 1343.1612 Red. masses -- 1.6022 2.1349 2.4990 Frc consts -- 1.5510 2.2096 2.6563 IR Inten -- 3.8597 19.4371 0.7292 Dip. str. -- 12.0128 58.5054 2.1659 Rot. str. -- 26.5811 4.5461 7.6147 E-M angle -- 90.0000 77.3660 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.04 0.05 -0.04 -0.06 -0.06 0.04 2 6 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 0.03 -0.03 3 6 0.00 0.02 -0.02 -0.07 0.01 -0.04 0.08 -0.01 0.05 4 6 -0.01 0.01 -0.01 0.04 0.04 -0.03 -0.04 -0.04 0.03 5 6 -0.05 -0.04 0.03 0.06 -0.09 0.12 -0.06 0.10 -0.14 6 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 0.01 -0.01 0.02 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 0.02 0.01 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 11 6 -0.02 0.01 0.00 0.04 -0.05 -0.04 0.06 -0.06 -0.04 12 6 0.00 -0.01 -0.01 0.00 0.03 0.03 0.00 0.03 0.03 13 6 0.00 0.02 0.02 -0.07 -0.01 -0.04 -0.08 -0.01 -0.05 14 6 0.01 0.01 0.01 0.04 -0.04 -0.03 0.04 -0.04 -0.03 15 8 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.04 0.00 16 1 0.01 0.00 0.01 -0.27 -0.16 0.04 0.32 0.19 -0.05 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.04 18 1 0.13 0.00 0.06 0.15 -0.02 0.09 -0.20 0.03 -0.12 19 1 0.09 0.09 -0.04 0.16 0.13 -0.07 -0.21 -0.15 0.07 20 1 -0.04 0.01 -0.03 -0.28 0.07 -0.19 0.31 -0.07 0.20 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 0.04 0.01 0.03 -0.28 -0.07 -0.19 -0.31 -0.07 -0.20 24 1 -0.01 0.00 -0.01 -0.27 0.16 0.04 -0.32 0.19 0.05 25 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.04 26 1 -0.13 0.00 -0.06 0.15 0.02 0.09 0.20 0.03 0.12 27 1 -0.09 0.09 0.04 0.16 -0.13 -0.07 0.21 -0.15 -0.07 52 53 54 A A A Frequencies -- 1363.6659 1363.7330 1394.4521 Red. masses -- 2.1510 2.1713 1.3986 Frc consts -- 2.3567 2.3792 1.6023 IR Inten -- 1.0308 0.0445 9.3968 Dip. str. -- 3.0156 0.1302 26.8833 Rot. str. -- -4.3441 2.3760 -1.8556 E-M angle -- 110.7875 0.1085 97.0217 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 -0.05 -0.03 0.01 -0.05 -0.03 0.01 2 6 0.01 -0.08 0.09 -0.01 0.08 -0.09 0.00 0.01 -0.01 3 6 -0.05 0.00 -0.03 0.05 0.00 0.03 0.04 -0.01 0.04 4 6 0.10 0.06 -0.02 -0.10 -0.06 0.02 -0.01 0.00 0.00 5 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.03 0.03 -0.04 6 6 -0.11 0.01 -0.06 0.11 -0.01 0.06 0.02 0.00 0.01 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 -0.11 -0.01 -0.06 -0.11 -0.01 -0.06 0.02 0.00 0.01 11 6 0.05 -0.03 -0.01 0.05 -0.03 -0.01 -0.05 0.03 0.01 12 6 0.01 0.08 0.09 0.01 0.08 0.09 0.00 -0.01 -0.01 13 6 -0.05 0.00 -0.03 -0.05 0.00 -0.03 0.04 0.01 0.04 14 6 0.10 -0.06 -0.02 0.10 -0.06 -0.02 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.03 16 1 0.13 0.08 -0.03 -0.13 -0.08 0.03 0.12 0.09 -0.04 17 1 -0.01 0.19 -0.22 0.01 -0.19 0.22 0.00 0.07 -0.08 18 1 -0.12 0.01 -0.07 0.11 -0.01 0.06 -0.18 0.01 -0.10 19 1 -0.32 -0.23 0.10 0.32 0.22 -0.10 -0.13 -0.08 0.02 20 1 0.33 -0.07 0.20 -0.34 0.07 -0.21 0.06 0.00 0.03 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 0.33 0.07 0.20 0.33 0.07 0.21 0.06 0.00 0.03 24 1 0.13 -0.08 -0.03 0.13 -0.08 -0.03 0.12 -0.09 -0.04 25 1 -0.01 -0.19 -0.22 -0.01 -0.19 -0.22 0.00 -0.07 -0.08 26 1 -0.12 -0.01 -0.07 -0.11 -0.01 -0.06 -0.18 -0.01 -0.10 27 1 -0.32 0.23 0.10 -0.32 0.22 0.10 -0.13 0.08 0.02 55 56 57 A A A Frequencies -- 1452.5028 1493.6716 1506.8919 Red. masses -- 2.2442 2.1775 2.2247 Frc consts -- 2.7897 2.8623 2.9763 IR Inten -- 6.2526 11.8907 25.0268 Dip. str. -- 17.1731 31.7584 66.2569 Rot. str. -- 10.7846 54.8807 -100.3934 E-M angle -- 90.0000 7.1572 179.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 -0.09 -0.02 -0.02 0.07 0.01 0.02 2 6 0.01 0.02 -0.02 0.00 -0.06 0.07 -0.01 0.06 -0.07 3 6 -0.07 0.00 -0.04 0.10 0.03 0.01 -0.07 -0.04 0.01 4 6 0.01 -0.03 0.03 -0.06 0.01 -0.04 0.07 0.01 0.02 5 6 -0.04 0.02 -0.03 0.00 -0.08 0.09 0.01 0.07 -0.08 6 6 -0.05 -0.02 0.00 0.06 0.04 -0.02 -0.05 -0.04 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 0.05 -0.02 0.00 0.06 -0.04 -0.02 0.05 -0.04 -0.02 11 6 -0.07 0.02 -0.01 -0.09 0.02 -0.02 -0.07 0.01 -0.02 12 6 -0.01 0.02 0.02 0.00 0.06 0.07 0.01 0.06 0.07 13 6 0.07 0.00 0.04 0.10 -0.03 0.01 0.07 -0.04 -0.01 14 6 -0.01 -0.03 -0.03 -0.06 -0.01 -0.04 -0.07 0.01 -0.02 15 8 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 16 1 -0.11 -0.11 0.07 0.17 0.17 -0.10 -0.16 -0.15 0.09 17 1 0.02 -0.18 0.21 -0.02 0.29 -0.33 0.01 -0.25 0.28 18 1 0.26 -0.04 0.17 -0.20 0.08 -0.18 0.10 -0.07 0.12 19 1 0.08 0.02 0.03 0.09 0.12 -0.09 -0.14 -0.14 0.09 20 1 0.05 -0.03 0.07 -0.10 0.08 -0.12 0.07 -0.07 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 -0.05 -0.03 -0.07 -0.10 -0.08 -0.12 -0.07 -0.07 -0.09 24 1 0.11 -0.11 -0.07 0.17 -0.17 -0.10 0.16 -0.15 -0.09 25 1 -0.02 -0.18 -0.21 -0.02 -0.29 -0.33 -0.01 -0.25 -0.28 26 1 -0.26 -0.04 -0.17 -0.20 -0.08 -0.18 -0.10 -0.07 -0.12 27 1 -0.08 0.02 -0.03 0.09 -0.12 -0.09 0.14 -0.14 -0.09 58 59 60 A A A Frequencies -- 1539.5440 1539.8816 1638.0921 Red. masses -- 2.3249 2.2816 5.5550 Frc consts -- 3.2467 3.1876 8.7823 IR Inten -- 0.1182 31.9464 0.8303 Dip. str. -- 0.3063 82.7641 2.0222 Rot. str. -- 0.0739 -0.6164 -1.4291 E-M angle -- 90.0000 90.8891 123.4988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.04 0.08 0.07 -0.04 0.03 0.10 -0.10 2 6 0.07 0.02 0.01 -0.07 -0.02 -0.01 0.01 -0.17 0.19 3 6 -0.08 0.03 -0.07 0.08 -0.03 0.07 -0.06 0.08 -0.12 4 6 -0.04 -0.05 0.04 0.04 0.06 -0.04 -0.06 -0.11 0.09 5 6 0.10 0.02 0.02 -0.10 -0.02 -0.02 -0.01 0.14 -0.17 6 6 -0.05 0.04 -0.06 0.04 -0.04 0.06 0.08 -0.07 0.11 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 0.05 0.04 0.06 0.04 0.04 0.06 0.08 0.07 0.11 11 6 0.08 -0.07 -0.04 0.08 -0.07 -0.04 0.03 -0.10 -0.10 12 6 -0.07 0.02 -0.01 -0.07 0.02 -0.01 0.01 0.17 0.19 13 6 0.08 0.03 0.07 0.08 0.03 0.07 -0.06 -0.08 -0.12 14 6 0.04 -0.05 -0.04 0.04 -0.06 -0.04 -0.06 0.11 0.09 15 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.29 0.17 -0.05 -0.30 -0.18 0.06 -0.16 -0.01 -0.06 17 1 0.09 0.01 0.03 -0.09 -0.03 -0.01 -0.01 0.23 -0.26 18 1 0.30 -0.02 0.16 -0.30 0.02 -0.16 0.17 0.06 0.01 19 1 0.27 0.15 -0.04 -0.28 -0.15 0.04 0.20 0.07 0.02 20 1 0.29 -0.01 0.13 -0.28 0.01 -0.12 -0.20 -0.03 -0.05 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 -0.29 -0.01 -0.13 -0.28 -0.01 -0.12 -0.20 0.03 -0.05 24 1 -0.29 0.17 0.05 -0.30 0.18 0.06 -0.16 0.01 -0.06 25 1 -0.09 0.01 -0.03 -0.09 0.03 -0.01 -0.01 -0.23 -0.26 26 1 -0.30 -0.02 -0.16 -0.30 -0.02 -0.16 0.17 -0.06 0.01 27 1 -0.27 0.15 0.04 -0.28 0.15 0.04 0.20 -0.07 0.02 61 62 63 A A A Frequencies -- 1639.4936 1660.3554 1660.9727 Red. masses -- 5.5353 5.4810 5.5245 Frc consts -- 8.7662 8.9025 8.9798 IR Inten -- 0.1620 0.0072 16.5571 Dip. str. -- 0.3942 0.0172 39.7676 Rot. str. -- 1.6596 -0.1498 -0.7829 E-M angle -- 0.0097 179.7812 92.7319 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 -0.10 -0.18 -0.08 0.00 0.18 0.08 0.00 2 6 0.01 -0.17 0.19 0.09 0.02 0.02 -0.09 -0.03 -0.01 3 6 -0.06 0.08 -0.12 -0.18 -0.02 -0.07 0.18 0.02 0.06 4 6 -0.06 -0.11 0.09 0.20 0.09 -0.01 -0.20 -0.10 0.01 5 6 0.00 0.15 -0.17 -0.15 -0.04 -0.03 0.15 0.04 0.02 6 6 0.07 -0.07 0.11 0.20 0.01 0.08 -0.20 -0.01 -0.08 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 -0.07 -0.07 -0.11 -0.20 0.01 -0.08 -0.20 0.01 -0.08 11 6 -0.04 0.11 0.10 0.18 -0.08 0.00 0.18 -0.08 0.00 12 6 -0.01 -0.17 -0.19 -0.09 0.02 -0.02 -0.09 0.03 -0.01 13 6 0.06 0.08 0.12 0.18 -0.02 0.07 0.18 -0.02 0.07 14 6 0.06 -0.11 -0.09 -0.20 0.09 0.01 -0.20 0.10 0.01 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.16 -0.02 -0.06 0.15 0.15 -0.09 -0.15 -0.15 0.09 17 1 -0.01 0.22 -0.25 0.10 0.03 0.02 -0.10 -0.02 -0.02 18 1 0.17 0.06 0.01 0.16 -0.07 0.15 -0.15 0.07 -0.15 19 1 0.20 0.06 0.02 -0.21 -0.19 0.11 0.22 0.19 -0.11 20 1 -0.19 -0.04 -0.05 -0.22 0.08 -0.18 0.22 -0.09 0.18 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 0.19 -0.04 0.05 0.22 0.08 0.18 0.22 0.09 0.18 24 1 0.16 -0.02 0.06 -0.15 0.15 0.09 -0.15 0.15 0.09 25 1 0.01 0.22 0.25 -0.10 0.03 -0.02 -0.10 0.02 -0.02 26 1 -0.17 0.06 -0.01 -0.16 -0.07 -0.15 -0.15 -0.07 -0.15 27 1 -0.20 0.06 -0.02 0.21 -0.19 -0.11 0.22 -0.19 -0.11 64 65 66 A A A Frequencies -- 3114.8627 3120.4358 3175.4491 Red. masses -- 1.0901 1.0870 1.0869 Frc consts -- 6.2316 6.2358 6.4574 IR Inten -- 2.3422 51.4591 0.6754 Dip. str. -- 2.9998 65.7891 0.8485 Rot. str. -- -10.7517 10.0854 -5.5468 E-M angle -- 179.9663 58.2375 140.7705 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 0.01 -0.01 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 -0.02 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 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 0.00 0.00 0.00 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 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.07 0.11 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.05 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.27 -0.22 19 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.32 -0.28 0.47 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.09 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.04 0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.21 0.17 27 1 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.25 -0.22 -0.36 67 68 69 A A A Frequencies -- 3175.4502 3183.1454 3183.2207 Red. masses -- 1.0869 1.0874 1.0874 Frc consts -- 6.4575 6.4915 6.4919 IR Inten -- 16.8778 0.7880 0.4647 Dip. str. -- 21.2040 0.9876 0.5823 Rot. str. -- 5.1393 -0.3725 -0.0671 E-M angle -- 66.6720 99.4497 175.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.02 -0.03 0.02 -0.02 0.03 2 6 -0.01 0.00 0.00 0.03 0.01 0.01 -0.03 -0.01 -0.01 3 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 0.03 0.01 -0.01 0.02 -0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 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 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 12 6 -0.02 0.00 0.00 0.03 -0.01 0.01 0.03 -0.01 0.01 13 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.02 0.04 0.01 0.01 0.02 0.01 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.05 -0.09 0.24 -0.22 0.35 -0.24 0.22 -0.34 17 1 0.16 0.04 0.03 -0.37 -0.09 -0.07 0.36 0.09 0.07 18 1 -0.13 -0.21 0.17 0.03 0.05 -0.04 -0.03 -0.04 0.03 19 1 -0.25 0.22 -0.36 -0.15 0.13 -0.22 0.15 -0.13 0.22 20 1 -0.02 -0.03 0.02 0.08 0.14 -0.10 -0.08 -0.14 0.10 21 1 -0.01 0.00 -0.02 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 -0.02 0.04 0.03 0.08 -0.13 -0.10 0.09 -0.14 -0.11 24 1 -0.08 -0.07 -0.11 0.24 0.22 0.34 0.24 0.22 0.34 25 1 0.20 -0.05 0.04 -0.36 0.09 -0.07 -0.37 0.09 -0.07 26 1 -0.17 0.27 0.22 0.03 -0.05 -0.04 0.03 -0.04 -0.04 27 1 -0.32 -0.28 -0.47 -0.15 -0.13 -0.22 -0.15 -0.13 -0.22 70 71 72 A A A Frequencies -- 3192.8179 3192.8243 3202.7953 Red. masses -- 1.0914 1.0914 1.0941 Frc consts -- 6.5552 6.5553 6.6122 IR Inten -- 44.3733 10.9260 41.0845 Dip. str. -- 55.4441 13.6519 51.1748 Rot. str. -- 74.1311 -73.9303 84.5563 E-M angle -- 42.1312 178.1786 49.7509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.01 0.00 0.00 2 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 0.01 3 6 -0.02 -0.02 0.02 0.02 0.02 -0.02 0.01 0.02 -0.02 4 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 -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 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.02 0.03 -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 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 -0.03 -0.02 11 6 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 0.00 0.00 12 6 0.02 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.01 0.01 13 6 -0.02 0.02 0.02 -0.02 0.02 0.02 0.01 -0.02 -0.02 14 6 0.01 0.01 0.02 0.01 0.01 0.02 -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 -0.18 0.16 -0.26 0.17 -0.16 0.25 0.04 -0.03 0.05 17 1 -0.29 -0.08 -0.05 0.28 0.07 0.05 -0.31 -0.08 -0.06 18 1 0.19 0.29 -0.23 -0.18 -0.28 0.23 -0.17 -0.27 0.22 19 1 -0.12 0.11 -0.18 0.12 -0.11 0.18 0.07 -0.06 0.10 20 1 -0.11 -0.18 0.14 0.11 0.18 -0.14 -0.21 -0.33 0.26 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 -0.11 0.18 0.14 -0.11 0.18 0.14 -0.21 0.33 0.26 24 1 -0.17 -0.16 -0.25 -0.18 -0.16 -0.25 0.04 0.03 0.05 25 1 -0.28 0.07 -0.05 -0.29 0.08 -0.05 -0.31 0.08 -0.06 26 1 0.18 -0.28 -0.23 0.18 -0.29 -0.23 -0.17 0.27 0.22 27 1 -0.12 -0.11 -0.17 -0.12 -0.11 -0.18 0.07 0.06 0.11 73 74 75 A A A Frequencies -- 3202.8361 3209.6475 3209.7317 Red. masses -- 1.0940 1.0976 1.0977 Frc consts -- 6.6119 6.6623 6.6630 IR Inten -- 28.4406 38.4982 0.0118 Dip. str. -- 35.4251 47.8509 0.0147 Rot. str. -- -86.5057 2.5633 -1.0902 E-M angle -- 179.7971 37.1846 177.9014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.02 0.02 -0.02 0.02 -0.02 2 6 0.03 0.01 0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 3 6 0.01 0.02 -0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 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 0.03 -0.02 -0.02 -0.03 0.02 0.02 0.03 -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 -0.02 0.03 0.02 -0.02 0.03 0.02 -0.02 0.03 0.02 11 6 0.01 0.00 0.00 0.02 0.02 0.02 0.02 0.02 0.02 12 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 13 6 -0.01 0.02 0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 14 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.03 0.06 -0.18 0.17 -0.26 0.18 -0.17 0.26 17 1 -0.30 -0.08 -0.06 -0.33 -0.09 -0.06 0.34 0.09 0.06 18 1 -0.17 -0.26 0.21 -0.11 -0.17 0.14 0.11 0.18 -0.15 19 1 0.07 -0.06 0.10 0.04 -0.04 0.06 -0.05 0.04 -0.06 20 1 -0.21 -0.34 0.26 0.19 0.29 -0.23 -0.18 -0.29 0.22 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 0.21 -0.34 -0.26 0.19 -0.29 -0.23 0.18 -0.29 -0.22 24 1 -0.04 -0.03 -0.06 -0.18 -0.17 -0.26 -0.18 -0.17 -0.26 25 1 0.30 -0.08 0.06 -0.33 0.09 -0.06 -0.34 0.09 -0.06 26 1 0.17 -0.26 -0.21 -0.11 0.17 0.14 -0.11 0.18 0.15 27 1 -0.07 -0.06 -0.10 0.04 0.04 0.06 0.05 0.04 0.06 ------------------- - 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 -- 938.278146996.638417102.99694 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): 1.92346 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 82.58 140.34 241.16 (Kelvin) 319.95 340.13 494.00 543.68 600.83 600.83 628.68 737.53 758.89 902.67 908.28 908.82 914.12 1026.21 1026.71 1096.32 1106.53 1181.40 1231.93 1244.79 1246.07 1279.06 1281.54 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 1731.66 1739.44 1741.48 1795.44 1844.23 1906.93 1932.51 1962.01 1962.11 2006.30 2089.82 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 0.706742D-83 -83.150739 -191.461652 Total V=0 0.135476D+19 18.131862 41.750155 Vib (Bot) 0.267885D-97 -97.572051 -224.667950 Vib (Bot) 1 0.539067D+01 0.731643 1.684669 Vib (Bot) 2 0.379680D+01 0.579418 1.334158 Vib (Bot) 3 0.359899D+01 0.556180 1.280653 Vib (Bot) 4 0.210495D+01 0.323242 0.744292 Vib (Bot) 5 0.120325D+01 0.080355 0.185024 Vib (Bot) 6 0.888608D+00 -0.051290 -0.118099 Vib (Bot) 7 0.830777D+00 -0.080515 -0.185394 Vib (Bot) 8 0.539664D+00 -0.267876 -0.616808 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 -0.924857 Vib (Bot) 13 0.317016D+00 -0.498919 -1.148804 Vib (Bot) 14 0.303926D+00 -0.517232 -1.190971 Vib (V=0) 0.513511D+04 3.710550 8.543857 Vib (V=0) 1 0.591381D+01 0.771867 1.777290 Vib (V=0) 2 0.432958D+01 0.636446 1.465471 Vib (V=0) 3 0.413355D+01 0.616324 1.419138 Vib (V=0) 4 0.266352D+01 0.425456 0.979649 Vib (V=0) 5 0.180300D+01 0.255995 0.589451 Vib (V=0) 6 0.151962D+01 0.181735 0.418460 Vib (V=0) 7 0.146963D+01 0.167209 0.385014 Vib (V=0) 8 0.123569D+01 0.091909 0.211628 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 0.056213 0.129436 Vib (V=0) 13 0.109203D+01 0.038234 0.088038 Vib (V=0) 14 0.108512D+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 0.000003072 -0.000005842 0.000003505 2 6 -0.000001524 0.000006383 -0.000007958 3 6 0.000002253 -0.000000130 0.000001720 4 6 -0.000007207 -0.000003464 -0.000000116 5 6 0.000001797 -0.000004311 -0.000004226 6 6 0.000001678 0.000009141 0.000008139 7 6 -0.000019261 -0.000002865 0.000007217 8 6 0.000019218 -0.000002886 -0.000007333 9 6 -0.000001790 -0.000004322 0.000004241 10 6 -0.000001766 0.000009185 -0.000008142 11 6 -0.000003002 -0.000005872 -0.000003506 12 6 0.000001344 0.000006396 0.000007913 13 6 -0.000002160 -0.000000126 -0.000001702 14 6 0.000007212 -0.000003439 0.000000144 15 8 0.000000003 -0.000010068 0.000000015 16 1 -0.000001409 0.000001158 -0.000000113 17 1 -0.000000451 0.000000722 0.000000950 18 1 0.000000501 -0.000001698 -0.000001250 19 1 0.000003407 -0.000000487 -0.000001336 20 1 0.000000360 -0.000004264 -0.000008877 21 1 0.000003053 0.000010702 -0.000003374 22 1 -0.000003027 0.000010705 0.000003458 23 1 -0.000000323 -0.000004306 0.000008856 24 1 0.000001422 0.000001168 0.000000130 25 1 0.000000537 0.000000709 -0.000000936 26 1 -0.000000513 -0.000001695 0.000001260 27 1 -0.000003425 -0.000000492 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019261 RMS 0.000005362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011806 RMS 0.000002771 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 0.23910 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= 62.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054559 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 2.64167 0.00000 0.00000 -0.00002 -0.00002 2.64165 R2 2.63515 0.00000 0.00000 0.00001 0.00001 2.63516 R3 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R4 2.63981 0.00000 0.00000 0.00002 0.00002 2.63983 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63740 0.00000 0.00000 -0.00001 -0.00001 2.63739 R7 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R8 2.64657 0.00000 0.00000 0.00001 0.00001 2.64658 R9 2.05414 0.00000 0.00000 0.00000 0.00000 2.05415 R10 2.64789 0.00000 0.00000 -0.00001 -0.00001 2.64788 R11 2.81372 0.00000 0.00000 -0.00001 -0.00001 2.81371 R12 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R13 2.81318 0.00001 0.00000 0.00006 0.00006 2.81324 R14 2.71748 -0.00001 0.00000 -0.00002 -0.00002 2.71746 R15 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 R16 2.81372 0.00000 0.00000 -0.00001 -0.00001 2.81371 R17 2.71748 -0.00001 0.00000 -0.00002 -0.00002 2.71746 R18 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 R19 2.64789 0.00000 0.00000 -0.00001 -0.00001 2.64788 R20 2.64657 0.00000 0.00000 0.00001 0.00001 2.64658 R21 2.63515 0.00000 0.00000 0.00001 0.00001 2.63516 R22 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R23 2.64167 0.00000 0.00000 -0.00002 -0.00002 2.64165 R24 2.05241 0.00000 0.00000 0.00000 0.00000 2.05242 R25 2.63981 0.00000 0.00000 0.00002 0.00002 2.63983 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63740 0.00000 0.00000 -0.00001 -0.00001 2.63739 R28 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R29 2.05414 0.00000 0.00000 0.00000 0.00000 2.05415 A1 2.09795 0.00000 0.00000 0.00002 0.00002 2.09796 A2 2.09515 0.00000 0.00000 -0.00002 -0.00002 2.09514 A3 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A4 2.09003 0.00000 0.00000 0.00000 0.00000 2.09002 A5 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A6 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09641 A7 2.09615 0.00000 0.00000 -0.00001 -0.00001 2.09614 A8 2.09658 0.00000 0.00000 0.00001 0.00001 2.09658 A9 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A10 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A11 2.09458 0.00000 0.00000 0.00003 0.00003 2.09460 A12 2.08849 0.00000 0.00000 -0.00003 -0.00003 2.08846 A13 2.08346 0.00000 0.00000 0.00001 0.00001 2.08347 A14 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A15 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A16 2.09861 0.00000 0.00000 -0.00002 -0.00002 2.09860 A17 2.10764 0.00000 0.00000 -0.00002 -0.00002 2.10762 A18 2.07679 0.00001 0.00000 0.00004 0.00004 2.07683 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 2.02562 -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 2.10975 0.00000 0.00000 -0.00001 -0.00001 2.10974 A30 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A31 2.08346 0.00000 0.00000 0.00001 0.00001 2.08347 A32 2.09861 0.00000 0.00000 -0.00002 -0.00002 2.09860 A33 2.07679 0.00001 0.00000 0.00004 0.00004 2.07683 A34 2.10764 0.00000 0.00000 -0.00002 -0.00002 2.10762 A35 2.09795 0.00000 0.00000 0.00002 0.00002 2.09796 A36 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A37 2.09515 0.00000 0.00000 -0.00001 -0.00001 2.09514 A38 2.09003 0.00000 0.00000 0.00000 0.00000 2.09002 A39 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A40 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09641 A41 2.09615 0.00000 0.00000 -0.00001 -0.00001 2.09614 A42 2.09658 0.00000 0.00000 0.00001 0.00001 2.09658 A43 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 A44 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A45 2.08849 0.00000 0.00000 -0.00003 -0.00003 2.08846 A46 2.09458 0.00000 0.00000 0.00003 0.00003 2.09460 D1 0.00528 0.00000 0.00000 -0.00007 -0.00007 0.00521 D2 3.14053 0.00000 0.00000 -0.00006 -0.00006 3.14047 D3 -3.13179 0.00000 0.00000 -0.00003 -0.00003 -3.13182 D4 0.00346 0.00000 0.00000 -0.00002 -0.00002 0.00344 D5 -0.00027 0.00000 0.00000 -0.00001 -0.00001 -0.00028 D6 -3.12386 0.00000 0.00000 -0.00016 -0.00016 -3.12402 D7 3.13682 0.00000 0.00000 -0.00005 -0.00005 3.13677 D8 0.01323 0.00000 0.00000 -0.00019 -0.00019 0.01303 D9 -0.00182 0.00000 0.00000 0.00009 0.00009 -0.00173 D10 3.13414 0.00000 0.00000 0.00010 0.00010 3.13423 D11 -3.13707 0.00000 0.00000 0.00008 0.00008 -3.13699 D12 -0.00112 0.00000 0.00000 0.00008 0.00008 -0.00103 D13 -0.00668 0.00000 0.00000 -0.00002 -0.00002 -0.00670 D14 3.13534 0.00000 0.00000 -0.00001 -0.00001 3.13532 D15 3.14053 0.00000 0.00000 -0.00003 -0.00003 3.14051 D16 -0.00063 0.00000 0.00000 -0.00002 -0.00002 -0.00065 D17 0.01162 0.00000 0.00000 -0.00006 -0.00006 0.01156 D18 -3.10840 0.00000 0.00000 -0.00019 -0.00019 -3.10859 D19 -3.13040 0.00000 0.00000 -0.00007 -0.00007 -3.13047 D20 0.03277 0.00000 0.00000 -0.00020 -0.00020 0.03257 D21 -0.00815 0.00000 0.00000 0.00008 0.00008 -0.00807 D22 3.11576 0.00000 0.00000 0.00022 0.00022 3.11598 D23 3.11162 0.00000 0.00000 0.00021 0.00021 3.11183 D24 -0.04766 0.00001 0.00000 0.00035 0.00035 -0.04731 D25 2.23829 0.00000 0.00000 -0.00038 -0.00038 2.23791 D26 -2.84402 0.00000 0.00000 -0.00039 -0.00039 -2.84441 D27 -0.40485 0.00000 0.00000 -0.00050 -0.00050 -0.40534 D28 -0.88139 0.00000 0.00000 -0.00051 -0.00051 -0.88190 D29 0.31948 0.00000 0.00000 -0.00052 -0.00052 0.31896 D30 2.75865 0.00000 0.00000 -0.00063 -0.00063 2.75803 D31 -2.61701 -0.00001 0.00000 -0.00005 -0.00005 -2.61706 D32 0.02462 0.00000 0.00000 0.00008 0.00008 0.02471 D33 0.02462 0.00000 0.00000 0.00008 0.00008 0.02471 D34 2.66626 0.00001 0.00000 0.00022 0.00022 2.66647 D35 -0.88139 0.00000 0.00000 -0.00051 -0.00051 -0.88190 D36 2.23829 0.00000 0.00000 -0.00038 -0.00038 2.23791 D37 0.31948 0.00000 0.00000 -0.00052 -0.00052 0.31896 D38 -2.84402 0.00000 0.00000 -0.00039 -0.00039 -2.84441 D39 2.75865 0.00000 0.00000 -0.00063 -0.00063 2.75803 D40 -0.40485 0.00000 0.00000 -0.00049 -0.00049 -0.40534 D41 3.11162 0.00000 0.00000 0.00021 0.00021 3.11183 D42 -0.04766 0.00001 0.00000 0.00035 0.00035 -0.04731 D43 -0.00815 0.00000 0.00000 0.00008 0.00008 -0.00807 D44 3.11576 0.00000 0.00000 0.00022 0.00022 3.11598 D45 -3.10840 0.00000 0.00000 -0.00019 -0.00019 -3.10859 D46 0.03277 0.00000 0.00000 -0.00020 -0.00020 0.03257 D47 0.01162 0.00000 0.00000 -0.00006 -0.00006 0.01156 D48 -3.13040 0.00000 0.00000 -0.00007 -0.00007 -3.13047 D49 -0.00027 0.00000 0.00000 -0.00001 -0.00001 -0.00028 D50 3.13682 0.00000 0.00000 -0.00005 -0.00005 3.13677 D51 -3.12386 0.00000 0.00000 -0.00016 -0.00016 -3.12402 D52 0.01323 0.00000 0.00000 -0.00019 -0.00019 0.01303 D53 0.00528 0.00000 0.00000 -0.00007 -0.00007 0.00521 D54 3.14053 0.00000 0.00000 -0.00006 -0.00006 3.14047 D55 -3.13179 0.00000 0.00000 -0.00003 -0.00003 -3.13182 D56 0.00346 0.00000 0.00000 -0.00002 -0.00002 0.00344 D57 -0.00182 0.00000 0.00000 0.00009 0.00009 -0.00173 D58 3.13414 0.00000 0.00000 0.00010 0.00010 3.13423 D59 -3.13707 0.00000 0.00000 0.00008 0.00008 -3.13699 D60 -0.00112 0.00000 0.00000 0.00008 0.00008 -0.00103 D61 -0.00668 0.00000 0.00000 -0.00002 -0.00002 -0.00670 D62 3.13534 0.00000 0.00000 -0.00001 -0.00001 3.13532 D63 3.14053 0.00000 0.00000 -0.00003 -0.00003 3.14051 D64 -0.00063 0.00000 0.00000 -0.00002 -0.00002 -0.00065 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001734 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.491941D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3945 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3969 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3957 -DE/DX = 0.0 ! ! R7 R(3,18) 1.086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4005 -DE/DX = 0.0 ! ! R9 R(4,19) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4012 -DE/DX = 0.0 ! ! R11 R(5,7) 1.489 -DE/DX = 0.0 ! ! R12 R(6,20) 1.0855 -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) 1.4012 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4005 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3945 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0855 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3979 -DE/DX = 0.0 ! ! R24 R(11,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(12,13) 1.3969 -DE/DX = 0.0 ! ! R26 R(12,25) 1.0859 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3957 -DE/DX = 0.0 ! ! R28 R(13,26) 1.086 -DE/DX = 0.0 ! ! R29 R(14,27) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2034 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0434 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7527 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7497 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1332 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.1161 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1004 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.1251 -DE/DX = 0.0 ! ! A9 A(4,3,18) 119.7738 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3279 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.0104 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.6618 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3737 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.7349 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.8796 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2417 -DE/DX = 0.0 ! ! A17 A(1,6,20) 120.7591 -DE/DX = 0.0 ! ! A18 A(5,6,20) 118.9912 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.1175 -DE/DX = 0.0 ! ! A20 A(5,7,15) 117.587 -DE/DX = 0.0 ! ! A21 A(5,7,21) 115.7326 -DE/DX = 0.0 ! ! A22 A(8,7,21) 116.0593 -DE/DX = 0.0 ! ! A23 A(15,7,21) 114.1013 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.1175 -DE/DX = 0.0 ! ! A25 A(7,8,22) 116.0593 -DE/DX = 0.0 ! ! A26 A(9,8,15) 117.587 -DE/DX = 0.0 ! ! A27 A(9,8,22) 115.7326 -DE/DX = 0.0 ! ! A28 A(15,8,22) 114.1013 -DE/DX = 0.0 ! ! A29 A(8,9,10) 120.8796 -DE/DX = 0.0 ! ! A30 A(8,9,14) 119.7349 -DE/DX = 0.0 ! ! A31 A(10,9,14) 119.3737 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.2417 -DE/DX = 0.0 ! ! A33 A(9,10,23) 118.9912 -DE/DX = 0.0 ! ! A34 A(11,10,23) 120.7591 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.2034 -DE/DX = 0.0 ! ! A36 A(10,11,24) 119.7527 -DE/DX = 0.0 ! ! A37 A(12,11,24) 120.0434 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.7497 -DE/DX = 0.0 ! ! A39 A(11,12,25) 120.1332 -DE/DX = 0.0 ! ! A40 A(13,12,25) 120.1161 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.1004 -DE/DX = 0.0 ! ! A42 A(12,13,26) 120.1251 -DE/DX = 0.0 ! ! A43 A(14,13,26) 119.7738 -DE/DX = 0.0 ! ! A44 A(9,14,13) 120.3279 -DE/DX = 0.0 ! ! A45 A(9,14,27) 119.6618 -DE/DX = 0.0 ! ! A46 A(13,14,27) 120.0104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3026 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.9394 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.4383 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) 0.1985 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0152 -DE/DX = 0.0 ! ! D6 D(2,1,6,20) -178.9839 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.7264 -DE/DX = 0.0 ! ! D8 D(16,1,6,20) 0.7578 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1041 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.5728 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.7409 -DE/DX = 0.0 ! ! D12 D(17,2,3,18) -0.0641 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3827 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 179.6417 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 179.9394 -DE/DX = 0.0 ! ! D16 D(18,3,4,19) -0.0363 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6657 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.098 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -179.3586 -DE/DX = 0.0 ! ! D20 D(19,4,5,7) 1.8777 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4667 -DE/DX = 0.0 ! ! D22 D(4,5,6,20) 178.52 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.2825 -DE/DX = 0.0 ! ! D24 D(7,5,6,20) -2.7308 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 128.2448 -DE/DX = 0.0 ! ! D26 D(4,5,7,15) -162.9503 -DE/DX = 0.0 ! ! D27 D(4,5,7,21) -23.196 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -50.5 -DE/DX = 0.0 ! ! D29 D(6,5,7,15) 18.3049 -DE/DX = 0.0 ! ! D30 D(6,5,7,21) 158.0593 -DE/DX = 0.0 ! ! D31 D(5,7,8,9) -149.9434 -DE/DX = 0.0 ! ! D32 D(5,7,8,22) 1.4109 -DE/DX = 0.0 ! ! D33 D(21,7,8,9) 1.4109 -DE/DX = 0.0 ! ! D34 D(21,7,8,22) 152.7652 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -50.5 -DE/DX = 0.0 ! ! D36 D(7,8,9,14) 128.2447 -DE/DX = 0.0 ! ! D37 D(15,8,9,10) 18.3049 -DE/DX = 0.0 ! ! D38 D(15,8,9,14) -162.9504 -DE/DX = 0.0 ! ! D39 D(22,8,9,10) 158.0592 -DE/DX = 0.0 ! ! D40 D(22,8,9,14) -23.1961 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) 178.2825 -DE/DX = 0.0 ! ! D42 D(8,9,10,23) -2.7308 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) -0.4667 -DE/DX = 0.0 ! ! D44 D(14,9,10,23) 178.52 -DE/DX = 0.0 ! ! D45 D(8,9,14,13) -178.098 -DE/DX = 0.0 ! ! D46 D(8,9,14,27) 1.8777 -DE/DX = 0.0 ! ! D47 D(10,9,14,13) 0.6657 -DE/DX = 0.0 ! ! D48 D(10,9,14,27) -179.3586 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) -0.0152 -DE/DX = 0.0 ! ! D50 D(9,10,11,24) 179.7264 -DE/DX = 0.0 ! ! D51 D(23,10,11,12) -178.9839 -DE/DX = 0.0 ! ! D52 D(23,10,11,24) 0.7578 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 0.3026 -DE/DX = 0.0 ! ! D54 D(10,11,12,25) 179.9394 -DE/DX = 0.0 ! ! D55 D(24,11,12,13) -179.4383 -DE/DX = 0.0 ! ! D56 D(24,11,12,25) 0.1985 -DE/DX = 0.0 ! ! D57 D(11,12,13,14) -0.1041 -DE/DX = 0.0 ! ! D58 D(11,12,13,26) 179.5727 -DE/DX = 0.0 ! ! D59 D(25,12,13,14) -179.7409 -DE/DX = 0.0 ! ! D60 D(25,12,13,26) -0.0641 -DE/DX = 0.0 ! ! D61 D(12,13,14,9) -0.3827 -DE/DX = 0.0 ! ! D62 D(12,13,14,27) 179.6417 -DE/DX = 0.0 ! ! D63 D(26,13,14,9) 179.9394 -DE/DX = 0.0 ! ! D64 D(26,13,14,27) -0.0362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-3\Freq\RB3LYP\6-31G(d,p)\C14H12O1\SCAN-USER-1\19-Ma r-2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq\\ss stilbene jq411 VCD\\0,1\C,-3.9849278018,0.4121362463,-0 .9602857616\C,-4.6112311155,-0.5650501687,-0.1811817359\C,-3.901182299 ,-1.1942425014,0.8441757922\C,-2.5708782369,-0.8497043607,1.0879640492 \C,-1.9366638105,0.121492729,0.3031321811\C,-2.6545569356,0.7543059004 ,-0.7203642516\C,-0.5046908371,0.4484884258,0.5471020682\C,0.504691108 2,0.4484855699,-0.5471049164\C,1.9366639721,0.1214906734,-0.3031334283 \C,2.6545577711,0.7543100146,0.7203587201\C,3.9849284242,0.4121410857, 0.9602821069\C,4.6112310228,-0.5650508141,0.1811843242\C,3.9011813786, -1.1942493715,-0.8441689275\C,2.5708775279,-0.849711966,-1.0879591516\ 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File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 15:19:21 2014.