Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147310/Gau-2844584.inp" -scrdir="/scratch/webmo-1704971/147310/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2844585. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Sep-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C9H11 1-propylbenzyl radical Cs ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50034 B2 1.41577 B3 1.42575 B4 1.38579 B5 1.40235 B6 1.40092 B7 1.42542 B8 1.08597 B9 1.08728 B10 1.08633 B11 1.08716 B12 1.08771 B13 1.08896 B14 1.53315 B15 1.09521 B16 1.09639 B17 1.09639 B18 1.10255 B19 1.10255 A1 125.22395 A2 120.30895 A3 121.39792 A4 120.40362 A5 119.39324 A6 117.06116 A7 119.37876 A8 119.53458 A9 120.30571 A10 119.89484 A11 119.99822 A12 117.34105 A13 113.13507 A14 111.21159 A15 111.03231 A16 111.03231 A17 110.01921 A18 110.01921 D1 180. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 -180. D9 -180. D10 -180. D11 0. D12 180. D13 180. D14 -59.90087 D15 59.90087 D16 -57.51392 D17 57.51392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 estimate D2E/DX2 ! ! R2 R(1,15) 1.5331 estimate D2E/DX2 ! ! R3 R(1,19) 1.1026 estimate D2E/DX2 ! ! R4 R(1,20) 1.1026 estimate D2E/DX2 ! ! R5 R(2,3) 1.4158 estimate D2E/DX2 ! ! R6 R(2,14) 1.089 estimate D2E/DX2 ! ! R7 R(3,4) 1.4257 estimate D2E/DX2 ! ! R8 R(3,8) 1.4254 estimate D2E/DX2 ! ! R9 R(4,5) 1.3858 estimate D2E/DX2 ! ! R10 R(4,13) 1.0877 estimate D2E/DX2 ! ! R11 R(5,6) 1.4024 estimate D2E/DX2 ! ! R12 R(5,12) 1.0872 estimate D2E/DX2 ! ! R13 R(6,7) 1.4009 estimate D2E/DX2 ! ! R14 R(6,11) 1.0863 estimate D2E/DX2 ! ! R15 R(7,8) 1.3879 estimate D2E/DX2 ! ! R16 R(7,10) 1.0873 estimate D2E/DX2 ! ! R17 R(8,9) 1.086 estimate D2E/DX2 ! ! R18 R(15,16) 1.0952 estimate D2E/DX2 ! ! R19 R(15,17) 1.0964 estimate D2E/DX2 ! ! R20 R(15,18) 1.0964 estimate D2E/DX2 ! ! A1 A(2,1,15) 113.1351 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.0192 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.0192 estimate D2E/DX2 ! ! A4 A(15,1,19) 109.2418 estimate D2E/DX2 ! ! A5 A(15,1,20) 109.2418 estimate D2E/DX2 ! ! A6 A(19,1,20) 104.8498 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.2239 estimate D2E/DX2 ! ! A8 A(1,2,14) 117.435 estimate D2E/DX2 ! ! A9 A(3,2,14) 117.341 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.309 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.6299 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.0612 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.3979 estimate D2E/DX2 ! ! A14 A(3,4,13) 118.6039 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.9982 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.4036 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7015 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.8948 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.3932 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.3057 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.301 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.6808 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.7846 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.5346 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.0633 estimate D2E/DX2 ! ! A26 A(3,8,9) 119.3788 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.558 estimate D2E/DX2 ! ! A28 A(1,15,16) 111.2116 estimate D2E/DX2 ! ! A29 A(1,15,17) 111.0323 estimate D2E/DX2 ! ! A30 A(1,15,18) 111.0323 estimate D2E/DX2 ! ! A31 A(16,15,17) 107.8497 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.8497 estimate D2E/DX2 ! ! A33 A(17,15,18) 107.7088 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -57.5139 estimate D2E/DX2 ! ! D4 D(19,1,2,14) 122.4861 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 57.5139 estimate D2E/DX2 ! ! D6 D(20,1,2,14) -122.4861 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,15,17) -59.9009 estimate D2E/DX2 ! ! D9 D(2,1,15,18) 59.9009 estimate D2E/DX2 ! ! D10 D(19,1,15,16) 57.082 estimate D2E/DX2 ! ! D11 D(19,1,15,17) 177.1812 estimate D2E/DX2 ! ! D12 D(19,1,15,18) -63.0171 estimate D2E/DX2 ! ! D13 D(20,1,15,16) -57.082 estimate D2E/DX2 ! ! D14 D(20,1,15,17) 63.0171 estimate D2E/DX2 ! ! D15 D(20,1,15,18) -177.1812 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 106 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500338 3 6 0 1.156552 0.000000 2.316919 4 6 0 1.034397 0.000000 3.737425 5 6 0 2.151062 0.000000 4.558085 6 6 0 3.439207 0.000000 4.003762 7 6 0 3.588312 0.000000 2.610798 8 6 0 2.476814 0.000000 1.779577 9 1 0 2.613536 0.000000 0.702243 10 1 0 4.584083 0.000000 2.174207 11 1 0 4.313469 0.000000 4.648579 12 1 0 2.025893 0.000000 5.638015 13 1 0 0.038334 0.000000 4.174436 14 1 0 -0.966486 -0.000000 2.002066 15 6 0 -1.409852 0.000000 -0.602373 16 1 0 -1.373091 0.000000 -1.696967 17 1 0 -1.973336 -0.885359 -0.285040 18 1 0 -1.973336 0.885359 -0.285040 19 1 0 0.556394 0.873832 -0.377442 20 1 0 0.556394 -0.873832 -0.377442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500338 0.000000 3 C 2.589542 1.415774 0.000000 4 C 3.877928 2.464658 1.425748 0.000000 5 C 5.040159 3.738567 2.451912 1.385793 0.000000 6 C 5.278092 4.253855 2.838301 2.419514 1.402352 7 C 4.437595 3.756209 2.449454 2.791374 2.420250 8 C 3.049836 2.492505 1.425423 2.431818 2.797538 9 H 2.706236 2.732677 2.174852 3.421405 3.883477 10 H 5.073558 4.633348 3.430501 3.878650 3.406239 11 H 6.341553 5.340171 3.924635 3.403309 2.164299 12 H 5.990948 4.607018 3.432992 2.143667 1.087160 13 H 4.174612 2.674373 2.168128 1.087713 2.147279 14 H 2.223143 1.088957 2.146258 2.648585 4.031419 15 C 1.533146 2.531615 3.886990 4.980783 6.269803 16 H 2.182906 3.479675 4.744510 5.943788 7.179508 17 H 2.181550 2.804548 4.165363 5.100053 6.422645 18 H 2.181550 2.804548 4.165363 5.100053 6.422645 19 H 1.102551 2.144578 2.895402 4.233698 5.259845 20 H 1.102551 2.144578 2.895402 4.233698 5.259845 6 7 8 9 10 6 C 0.000000 7 C 1.400922 0.000000 8 C 2.423469 1.387932 0.000000 9 H 3.403199 2.143075 1.085974 0.000000 10 H 2.158243 1.087277 2.143902 2.459620 0.000000 11 H 1.086334 2.162961 3.406534 4.296898 2.489126 12 H 2.160611 3.406640 3.884698 4.970631 4.306078 13 H 3.405153 3.879086 3.417826 4.322937 4.966362 14 H 4.839103 4.595296 3.450481 3.808687 5.553238 15 C 6.688038 5.941894 4.558493 4.229618 6.605804 16 H 7.460330 6.570568 5.187305 4.652892 7.104499 17 H 6.962277 6.332587 4.985011 4.774723 7.059142 18 H 6.962277 6.332587 4.985011 4.774723 7.059142 19 H 5.316874 4.345767 3.017338 2.482163 4.847347 20 H 5.316874 4.345767 3.017338 2.482163 4.847347 11 12 13 14 15 11 H 0.000000 12 H 2.492386 0.000000 13 H 4.301348 2.468290 0.000000 14 H 5.906095 4.708976 2.393502 0.000000 15 C 7.767167 7.123678 4.991507 2.641908 0.000000 16 H 8.520734 8.084248 6.038666 3.721314 1.095211 17 H 8.040420 7.201407 4.971679 2.651124 1.096392 18 H 8.040420 7.201407 4.971679 2.651124 1.096392 19 H 6.335620 6.253698 4.663857 2.957162 2.163400 20 H 6.335620 6.253698 4.663857 2.957162 2.163400 16 17 18 19 20 16 H 0.000000 17 H 1.771353 0.000000 18 H 1.771353 1.770718 0.000000 19 H 2.495524 3.082665 2.531443 0.000000 20 H 2.495524 2.531443 3.082665 1.747664 0.000000 Stoichiometry C9H11(2) Framework group CS[SG(C9H7),X(H4)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104663 -1.250233 0.000000 2 6 0 -1.404029 0.076464 0.000000 3 6 0 0.000000 0.258449 -0.000000 4 6 0 0.555336 1.571598 -0.000000 5 6 0 1.925999 1.775815 -0.000000 6 6 0 2.806202 0.684104 -0.000000 7 6 0 2.287560 -0.617276 -0.000000 8 6 0 0.916533 -0.833246 0.000000 9 1 0 0.534334 -1.849742 0.000000 10 1 0 2.964205 -1.468348 -0.000000 11 1 0 3.880401 0.846028 -0.000000 12 1 0 2.319626 2.789213 -0.000000 13 1 0 -0.121373 2.423177 -0.000000 14 1 0 -2.024361 0.971459 0.000000 15 6 0 -3.632645 -1.124514 0.000000 16 1 0 -4.111296 -2.109592 0.000000 17 1 0 -3.982725 -0.580769 0.885359 18 1 0 -3.982725 -0.580769 -0.885359 19 1 0 -1.788922 -1.843819 -0.873832 20 1 0 -1.788922 -1.843819 0.873832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7859372 0.8508333 0.7289054 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 397.2898818460 Hartrees. NAtoms= 20 NActive= 20 NUniq= 18 SFac= 1.23D+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. One-electron integrals computed using PRISM. NBasis= 157 RedAO= T EigKep= 4.77D-04 NBF= 117 40 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 117 40 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Alpha Orbitals: 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") 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') Beta Orbitals: 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") 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') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -349.546627156 A.U. after 19 cycles NFock= 19 Conv=0.35D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7798 S= 0.5148 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7798, after 0.7506 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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") 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') Beta Orbitals: 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") 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') The electronic state is 2-A". Alpha occ. eigenvalues -- -10.19133 -10.19031 -10.18865 -10.18608 -10.18585 Alpha occ. eigenvalues -- -10.18526 -10.18445 -10.18383 -10.17722 -0.85064 Alpha occ. eigenvalues -- -0.79501 -0.74615 -0.73980 -0.67030 -0.61415 Alpha occ. eigenvalues -- -0.59312 -0.55916 -0.50727 -0.46242 -0.44931 Alpha occ. eigenvalues -- -0.44872 -0.42679 -0.41512 -0.39563 -0.37177 Alpha occ. eigenvalues -- -0.36905 -0.35324 -0.34990 -0.33900 -0.32600 Alpha occ. eigenvalues -- -0.27523 -0.25092 -0.16906 Alpha virt. eigenvalues -- 0.00421 0.02721 0.09841 0.10451 0.12028 Alpha virt. eigenvalues -- 0.14438 0.15535 0.15967 0.16675 0.16694 Alpha virt. eigenvalues -- 0.17395 0.18837 0.20265 0.20640 0.24680 Alpha virt. eigenvalues -- 0.25579 0.28698 0.31066 0.33690 0.35939 Alpha virt. eigenvalues -- 0.37600 0.46331 0.51523 0.52018 0.53836 Alpha virt. eigenvalues -- 0.54456 0.55669 0.56639 0.57758 0.58196 Alpha virt. eigenvalues -- 0.59671 0.59801 0.60433 0.62132 0.62483 Alpha virt. eigenvalues -- 0.63611 0.64449 0.65841 0.67992 0.71144 Alpha virt. eigenvalues -- 0.77262 0.78283 0.78480 0.83241 0.83663 Alpha virt. eigenvalues -- 0.84113 0.85092 0.87026 0.87710 0.90426 Alpha virt. eigenvalues -- 0.90915 0.91333 0.92885 0.94499 0.94736 Alpha virt. eigenvalues -- 0.97207 0.98613 1.01500 1.03489 1.08965 Alpha virt. eigenvalues -- 1.11562 1.16907 1.17871 1.25971 1.26353 Alpha virt. eigenvalues -- 1.28637 1.33853 1.37683 1.42279 1.44617 Alpha virt. eigenvalues -- 1.45239 1.46746 1.49301 1.49879 1.51669 Alpha virt. eigenvalues -- 1.57648 1.73052 1.77172 1.80412 1.83947 Alpha virt. eigenvalues -- 1.88717 1.90067 1.90393 1.91578 1.92981 Alpha virt. eigenvalues -- 1.97798 1.99939 2.01646 2.04982 2.07639 Alpha virt. eigenvalues -- 2.08027 2.14256 2.15338 2.16946 2.21215 Alpha virt. eigenvalues -- 2.27387 2.28214 2.30124 2.32100 2.34030 Alpha virt. eigenvalues -- 2.34241 2.48779 2.49534 2.56981 2.58886 Alpha virt. eigenvalues -- 2.62560 2.63899 2.65003 2.74076 2.75818 Alpha virt. eigenvalues -- 2.77121 2.86784 2.95043 3.14564 3.41017 Alpha virt. eigenvalues -- 4.08089 4.10467 4.12467 4.16501 4.20989 Alpha virt. eigenvalues -- 4.33170 4.36751 4.48784 4.71590 Beta occ. eigenvalues -- -10.19276 -10.18936 -10.18622 -10.18551 -10.18269 Beta occ. eigenvalues -- -10.18255 -10.18200 -10.18097 -10.17718 -0.84648 Beta occ. eigenvalues -- -0.78672 -0.74377 -0.73705 -0.65884 -0.61094 Beta occ. eigenvalues -- -0.59116 -0.55285 -0.50396 -0.45944 -0.44710 Beta occ. eigenvalues -- -0.44278 -0.42543 -0.41438 -0.39301 -0.36675 Beta occ. eigenvalues -- -0.36205 -0.35127 -0.34472 -0.33671 -0.32431 Beta occ. eigenvalues -- -0.25553 -0.24233 Beta virt. eigenvalues -- -0.06936 0.01185 0.04829 0.09957 0.10548 Beta virt. eigenvalues -- 0.12318 0.14607 0.15702 0.16126 0.16878 Beta virt. eigenvalues -- 0.17502 0.17533 0.19001 0.20837 0.20870 Beta virt. eigenvalues -- 0.25331 0.25743 0.28972 0.31105 0.33818 Beta virt. eigenvalues -- 0.36145 0.38257 0.46423 0.51719 0.53181 Beta virt. eigenvalues -- 0.54138 0.55244 0.55810 0.56920 0.58598 Beta virt. eigenvalues -- 0.59544 0.59840 0.60354 0.60865 0.62152 Beta virt. eigenvalues -- 0.62766 0.63976 0.65857 0.66734 0.68157 Beta virt. eigenvalues -- 0.71471 0.77638 0.79071 0.79082 0.83528 Beta virt. eigenvalues -- 0.83955 0.84311 0.85285 0.87141 0.88013 Beta virt. eigenvalues -- 0.90826 0.91235 0.91503 0.93038 0.94841 Beta virt. eigenvalues -- 0.94957 0.97295 0.98857 1.02301 1.03775 Beta virt. eigenvalues -- 1.09338 1.11754 1.17158 1.18096 1.26397 Beta virt. eigenvalues -- 1.26520 1.29005 1.35233 1.37834 1.43324 Beta virt. eigenvalues -- 1.45453 1.45481 1.46937 1.49895 1.50584 Beta virt. eigenvalues -- 1.52146 1.57799 1.73421 1.77823 1.80615 Beta virt. eigenvalues -- 1.84885 1.89077 1.90688 1.91634 1.93359 Beta virt. eigenvalues -- 1.93748 1.97814 2.00436 2.02448 2.05346 Beta virt. eigenvalues -- 2.08204 2.09147 2.14788 2.15868 2.16982 Beta virt. eigenvalues -- 2.21714 2.27944 2.28599 2.30412 2.32542 Beta virt. eigenvalues -- 2.34575 2.35528 2.49557 2.51088 2.57316 Beta virt. eigenvalues -- 2.59202 2.63166 2.64407 2.65511 2.74371 Beta virt. eigenvalues -- 2.75941 2.77330 2.86964 2.95497 3.14783 Beta virt. eigenvalues -- 3.41143 4.08519 4.11070 4.12680 4.17077 Beta virt. eigenvalues -- 4.21891 4.33392 4.36854 4.49260 4.71933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012474 0.361497 -0.022109 0.005680 -0.000235 0.000012 2 C 0.361497 5.257221 0.473699 -0.055800 0.006930 0.000539 3 C -0.022109 0.473699 4.533598 0.488205 -0.011406 -0.031316 4 C 0.005680 -0.055800 0.488205 5.047377 0.522497 -0.037358 5 C -0.000235 0.006930 -0.011406 0.522497 4.874352 0.533302 6 C 0.000012 0.000539 -0.031316 -0.037358 0.533302 4.888168 7 C 0.000057 0.007845 -0.010417 -0.045266 -0.024835 0.537545 8 C -0.012111 -0.076128 0.496183 -0.053514 -0.042541 -0.038002 9 H 0.007562 -0.015873 -0.038129 0.006361 0.000248 0.004851 10 H -0.000001 -0.000198 0.003251 0.000851 0.004542 -0.043291 11 H -0.000000 0.000007 0.000671 0.004680 -0.042891 0.358497 12 H 0.000002 -0.000189 0.003267 -0.038789 0.356646 -0.043397 13 H 0.000078 -0.010476 -0.043731 0.353240 -0.047086 0.004877 14 H -0.063111 0.353398 -0.030317 -0.010848 0.000194 0.000008 15 C 0.362443 -0.033097 0.002589 -0.000132 0.000002 0.000000 16 H -0.027980 0.003425 -0.000084 0.000002 -0.000000 -0.000000 17 H -0.034719 -0.002689 0.000095 -0.000006 -0.000000 0.000000 18 H -0.034719 -0.002689 0.000095 -0.000006 -0.000000 0.000000 19 H 0.368242 -0.041087 -0.005270 -0.000011 0.000005 -0.000003 20 H 0.368242 -0.041087 -0.005270 -0.000011 0.000005 -0.000003 7 8 9 10 11 12 1 C 0.000057 -0.012111 0.007562 -0.000001 -0.000000 0.000002 2 C 0.007845 -0.076128 -0.015873 -0.000198 0.000007 -0.000189 3 C -0.010417 0.496183 -0.038129 0.003251 0.000671 0.003267 4 C -0.045266 -0.053514 0.006361 0.000851 0.004680 -0.038789 5 C -0.024835 -0.042541 0.000248 0.004542 -0.042891 0.356646 6 C 0.537545 -0.038002 0.004851 -0.043291 0.358497 -0.043397 7 C 4.868485 0.523059 -0.048493 0.356687 -0.042829 0.004613 8 C 0.523059 5.057695 0.353572 -0.039277 0.004743 0.000775 9 H -0.048493 0.353572 0.607740 -0.005735 -0.000179 0.000017 10 H 0.356687 -0.039277 -0.005735 0.601654 -0.005478 -0.000188 11 H -0.042829 0.004743 -0.000179 -0.005478 0.601389 -0.005442 12 H 0.004613 0.000775 0.000017 -0.000188 -0.005442 0.601179 13 H 0.000255 0.006282 -0.000159 0.000017 -0.000180 -0.005891 14 H -0.000203 0.006746 0.000047 0.000003 -0.000000 -0.000012 15 C -0.000002 0.000293 -0.000087 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000002 0.000007 0.000000 -0.000000 0.000000 17 H 0.000000 0.000003 0.000004 0.000000 0.000000 -0.000000 18 H 0.000000 0.000003 0.000004 0.000000 0.000000 -0.000000 19 H 0.000026 0.002176 0.001545 0.000000 0.000000 -0.000000 20 H 0.000026 0.002176 0.001545 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000078 -0.063111 0.362443 -0.027980 -0.034719 -0.034719 2 C -0.010476 0.353398 -0.033097 0.003425 -0.002689 -0.002689 3 C -0.043731 -0.030317 0.002589 -0.000084 0.000095 0.000095 4 C 0.353240 -0.010848 -0.000132 0.000002 -0.000006 -0.000006 5 C -0.047086 0.000194 0.000002 -0.000000 -0.000000 -0.000000 6 C 0.004877 0.000008 0.000000 -0.000000 0.000000 0.000000 7 C 0.000255 -0.000203 -0.000002 -0.000000 0.000000 0.000000 8 C 0.006282 0.006746 0.000293 -0.000002 0.000003 0.000003 9 H -0.000159 0.000047 -0.000087 0.000007 0.000004 0.000004 10 H 0.000017 0.000003 -0.000000 0.000000 0.000000 0.000000 11 H -0.000180 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H -0.005891 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.611305 0.007844 -0.000012 0.000000 0.000001 0.000001 14 H 0.007844 0.603034 -0.004415 0.000087 0.002308 0.002308 15 C -0.000012 -0.004415 5.067635 0.373606 0.377984 0.377984 16 H 0.000000 0.000087 0.373606 0.572423 -0.030507 -0.030507 17 H 0.000001 0.002308 0.377984 -0.030507 0.571406 -0.032609 18 H 0.000001 0.002308 0.377984 -0.030507 -0.032609 0.571406 19 H 0.000002 0.003736 -0.037158 -0.002607 0.005211 -0.005074 20 H 0.000002 0.003736 -0.037158 -0.002607 -0.005074 0.005211 19 20 1 C 0.368242 0.368242 2 C -0.041087 -0.041087 3 C -0.005270 -0.005270 4 C -0.000011 -0.000011 5 C 0.000005 0.000005 6 C -0.000003 -0.000003 7 C 0.000026 0.000026 8 C 0.002176 0.002176 9 H 0.001545 0.001545 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000002 0.000002 14 H 0.003736 0.003736 15 C -0.037158 -0.037158 16 H -0.002607 -0.002607 17 H 0.005211 -0.005074 18 H -0.005074 0.005211 19 H 0.604309 -0.045478 20 H -0.045478 0.604309 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.064581 -0.008928 -0.002915 -0.000051 0.000010 -0.000000 2 C -0.008928 0.875018 -0.014801 -0.020051 -0.000142 0.000365 3 C -0.002915 -0.014801 -0.181147 -0.003312 0.000760 -0.000019 4 C -0.000051 -0.020051 -0.003312 0.253807 0.005875 -0.010617 5 C 0.000010 -0.000142 0.000760 0.005875 -0.130516 -0.006136 6 C -0.000000 0.000365 -0.000019 -0.010617 -0.006136 0.290262 7 C -0.000022 0.000030 0.000304 0.000417 -0.000385 0.000738 8 C 0.000413 -0.018795 0.000810 0.006306 0.000849 -0.011169 9 H 0.000075 -0.000033 0.001004 0.000014 -0.000020 0.000009 10 H 0.000001 -0.000005 0.000007 -0.000009 0.000001 -0.000666 11 H -0.000000 0.000000 -0.000030 0.000012 0.000276 0.000167 12 H 0.000000 -0.000003 -0.000012 -0.000625 0.001003 -0.000579 13 H -0.000006 -0.000031 0.000852 -0.000070 0.000663 0.000031 14 H 0.002050 -0.000646 -0.000731 0.000464 -0.000029 -0.000001 15 C 0.003458 -0.005936 0.000119 0.000004 -0.000000 -0.000000 16 H 0.000340 0.000117 -0.000006 -0.000000 0.000000 -0.000000 17 H 0.000250 0.001586 -0.000000 -0.000003 -0.000000 0.000000 18 H 0.000250 0.001586 -0.000000 -0.000003 -0.000000 0.000000 19 H 0.004178 -0.019867 0.000405 0.000107 0.000000 -0.000005 20 H 0.004178 -0.019867 0.000405 0.000107 0.000000 -0.000005 7 8 9 10 11 12 1 C -0.000022 0.000413 0.000075 0.000001 -0.000000 0.000000 2 C 0.000030 -0.018795 -0.000033 -0.000005 0.000000 -0.000003 3 C 0.000304 0.000810 0.001004 0.000007 -0.000030 -0.000012 4 C 0.000417 0.006306 0.000014 -0.000009 0.000012 -0.000625 5 C -0.000385 0.000849 -0.000020 0.000001 0.000276 0.001003 6 C 0.000738 -0.011169 0.000009 -0.000666 0.000167 -0.000579 7 C -0.131753 -0.000721 0.000777 0.000987 0.000199 -0.000001 8 C -0.000721 0.265013 -0.000308 -0.000585 0.000024 -0.000014 9 H 0.000777 -0.000308 -0.012936 0.000033 0.000003 -0.000000 10 H 0.000987 -0.000585 0.000033 0.005122 0.000070 -0.000001 11 H 0.000199 0.000024 0.000003 0.000070 -0.013584 0.000075 12 H -0.000001 -0.000014 -0.000000 -0.000001 0.000075 0.005027 13 H -0.000018 -0.000004 0.000002 -0.000000 0.000003 0.000023 14 H 0.000014 -0.000185 -0.000017 0.000000 -0.000000 -0.000000 15 C 0.000000 0.000021 -0.000003 0.000000 0.000000 -0.000000 16 H 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000005 0.000000 0.000000 0.000000 -0.000000 18 H 0.000000 -0.000005 0.000000 0.000000 0.000000 -0.000000 19 H -0.000001 0.001676 -0.000016 -0.000000 0.000000 -0.000000 20 H -0.000001 0.001676 -0.000016 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000006 0.002050 0.003458 0.000340 0.000250 0.000250 2 C -0.000031 -0.000646 -0.005936 0.000117 0.001586 0.001586 3 C 0.000852 -0.000731 0.000119 -0.000006 -0.000000 -0.000000 4 C -0.000070 0.000464 0.000004 -0.000000 -0.000003 -0.000003 5 C 0.000663 -0.000029 -0.000000 0.000000 -0.000000 -0.000000 6 C 0.000031 -0.000001 -0.000000 -0.000000 0.000000 0.000000 7 C -0.000018 0.000014 0.000000 0.000000 0.000000 0.000000 8 C -0.000004 -0.000185 0.000021 0.000001 -0.000005 -0.000005 9 H 0.000002 -0.000017 -0.000003 -0.000000 0.000000 0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 11 H 0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000023 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.012003 -0.000136 0.000000 -0.000000 0.000000 0.000000 14 H -0.000136 -0.039152 0.000305 -0.000024 0.000011 0.000011 15 C 0.000000 0.000305 0.005109 -0.000242 -0.001482 -0.001482 16 H -0.000000 -0.000024 -0.000242 -0.001736 0.000208 0.000208 17 H 0.000000 0.000011 -0.001482 0.000208 0.001755 -0.001001 18 H 0.000000 0.000011 -0.001482 0.000208 -0.001001 0.001755 19 H 0.000000 -0.000049 0.001448 0.000083 0.000595 -0.001531 20 H 0.000000 -0.000049 0.001448 0.000083 -0.001531 0.000595 19 20 1 C 0.004178 0.004178 2 C -0.019867 -0.019867 3 C 0.000405 0.000405 4 C 0.000107 0.000107 5 C 0.000000 0.000000 6 C -0.000005 -0.000005 7 C -0.000001 -0.000001 8 C 0.001676 0.001676 9 H -0.000016 -0.000016 10 H -0.000000 -0.000000 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H -0.000049 -0.000049 15 C 0.001448 0.001448 16 H 0.000083 0.000083 17 H 0.000595 -0.001531 18 H -0.001531 0.000595 19 H 0.064020 -0.016964 20 H -0.016964 0.064020 Mulliken charges and spin densities: 1 2 1 C -0.291303 -0.061303 2 C -0.185247 0.769599 3 C 0.196396 -0.198307 4 C -0.187153 0.232372 5 C -0.129730 -0.127790 6 C -0.134428 0.262376 7 C -0.126552 -0.129435 8 C -0.192130 0.244998 9 H 0.125150 -0.011433 10 H 0.127163 0.004957 11 H 0.127012 -0.012785 12 H 0.127409 0.004892 13 H 0.123628 -0.010693 14 H 0.125457 -0.038165 15 C -0.450474 0.002766 16 H 0.144744 -0.000969 17 H 0.148593 0.000383 18 H 0.148593 0.000383 19 H 0.151435 0.034078 20 H 0.151435 0.034078 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.011567 0.006853 2 C -0.059790 0.731433 3 C 0.196396 -0.198307 4 C -0.063524 0.221679 5 C -0.002321 -0.122898 6 C -0.007415 0.249592 7 C 0.000611 -0.124478 8 C -0.066980 0.233565 15 C -0.008543 0.002562 Electronic spatial extent (au): = 1582.8049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3344 Y= -0.2270 Z= 0.0000 Tot= 0.4042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1554 YY= -50.0736 ZZ= -57.7700 XY= 0.3407 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5109 YY= 2.5927 ZZ= -5.1036 XY= 0.3407 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5309 YYY= 2.9712 ZZZ= 0.0000 XYY= 2.2850 XXY= 0.8911 XXZ= -0.0000 XZZ= -5.6641 YZZ= -2.3563 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1551.5280 YYYY= -478.9771 ZZZZ= -73.4196 XXXY= -206.0828 XXXZ= 0.0000 YYYX= -202.2401 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -331.4897 XXZZ= -290.9686 YYZZ= -102.4207 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -73.6320 N-N= 3.972898818460D+02 E-N=-1.602935938795D+03 KE= 3.460612226094D+02 Symmetry A' KE= 3.346219720932D+02 Symmetry A" KE= 1.143925051619D+01 Symmetry A' SP= 1.884618781103D-14 Symmetry A" SP= 1.000000000000D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02037 -22.89590 -8.16983 -7.63725 2 C(13) 0.08424 94.70297 33.79238 31.58951 3 C(13) -0.03497 -39.31042 -14.02694 -13.11255 4 C(13) 0.02662 29.92048 10.67637 9.98040 5 C(13) -0.01888 -21.22734 -7.57444 -7.08068 6 C(13) 0.02843 31.96138 11.40461 10.66117 7 C(13) -0.01906 -21.43243 -7.64762 -7.14909 8 C(13) 0.02734 30.73877 10.96836 10.25335 9 H(1) -0.00363 -16.21889 -5.78730 -5.41004 10 H(1) 0.00152 6.80829 2.42937 2.27100 11 H(1) -0.00395 -17.67402 -6.30653 -5.89542 12 H(1) 0.00152 6.77221 2.41649 2.25897 13 H(1) -0.00347 -15.49315 -5.52834 -5.16796 14 H(1) -0.01157 -51.72981 -18.45848 -17.25521 15 C(13) 0.00082 0.92542 0.33021 0.30869 16 H(1) -0.00045 -1.99192 -0.71076 -0.66443 17 H(1) -0.00024 -1.05263 -0.37560 -0.35112 18 H(1) -0.00024 -1.05263 -0.37560 -0.35112 19 H(1) 0.01581 70.68616 25.22258 23.57836 20 H(1) 0.01581 70.68616 25.22258 23.57836 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004523 0.004324 0.000199 2 Atom -0.400169 -0.395741 0.795910 3 Atom 0.083104 0.053548 -0.136652 4 Atom -0.112520 -0.114163 0.226683 5 Atom 0.056600 0.045660 -0.102259 6 Atom -0.121991 -0.133391 0.255381 7 Atom 0.054434 0.048276 -0.102711 8 Atom -0.113338 -0.116097 0.229434 9 Atom -0.008717 0.013006 -0.004289 10 Atom 0.003494 0.000183 -0.003677 11 Atom 0.018244 -0.016793 -0.001451 12 Atom 0.005530 -0.001904 -0.003625 13 Atom -0.003480 0.008441 -0.004961 14 Atom -0.015531 0.020796 -0.005265 15 Atom 0.006441 -0.002562 -0.003879 16 Atom 0.002501 -0.000317 -0.002184 17 Atom 0.006803 -0.003505 -0.003298 18 Atom 0.006803 -0.003505 -0.003298 19 Atom -0.004551 0.009545 -0.004993 20 Atom -0.004551 0.009545 -0.004993 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008592 -0.000000 0.000000 2 Atom -0.002695 -0.000000 0.000000 3 Atom 0.002884 -0.000000 -0.000000 4 Atom 0.002003 -0.000000 -0.000000 5 Atom -0.002341 -0.000000 -0.000000 6 Atom 0.001808 0.000000 0.000000 7 Atom 0.005325 -0.000000 0.000000 8 Atom -0.000723 0.000000 0.000000 9 Atom 0.005220 -0.000000 -0.000000 10 Atom 0.003887 -0.000000 0.000000 11 Atom 0.005653 -0.000000 -0.000000 12 Atom -0.001937 -0.000000 -0.000000 13 Atom -0.009803 -0.000000 -0.000000 14 Atom -0.049138 0.000000 -0.000000 15 Atom 0.005625 -0.000000 0.000000 16 Atom 0.003255 0.000000 -0.000000 17 Atom 0.002514 -0.002813 -0.000585 18 Atom 0.002514 0.002813 0.000585 19 Atom 0.003984 0.001016 0.005961 20 Atom 0.003984 -0.001016 -0.005961 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -1.310 -0.467 -0.437 0.8537 -0.5207 0.0000 1 C(13) Bbb 0.0002 0.027 0.010 0.009 -0.0000 0.0000 1.0000 Bcc 0.0096 1.283 0.458 0.428 0.5207 0.8537 0.0000 Baa -0.4014 -53.870 -19.222 -17.969 0.9041 0.4273 -0.0000 2 C(13) Bbb -0.3945 -52.934 -18.888 -17.657 -0.4273 0.9041 -0.0000 Bcc 0.7959 106.804 38.110 35.626 -0.0000 0.0000 1.0000 Baa -0.1367 -18.337 -6.543 -6.117 0.0000 0.0000 1.0000 3 C(13) Bbb 0.0533 7.148 2.551 2.384 -0.0962 0.9954 -0.0000 Bcc 0.0834 11.189 3.993 3.732 0.9954 0.0962 -0.0000 Baa -0.1155 -15.500 -5.531 -5.170 -0.5569 0.8306 -0.0000 4 C(13) Bbb -0.1112 -14.919 -5.323 -4.976 0.8306 0.5569 0.0000 Bcc 0.2267 30.419 10.854 10.147 0.0000 0.0000 1.0000 Baa -0.1023 -13.722 -4.896 -4.577 0.0000 0.0000 1.0000 5 C(13) Bbb 0.0452 6.063 2.163 2.022 0.2008 0.9796 -0.0000 Bcc 0.0571 7.660 2.733 2.555 0.9796 -0.2008 -0.0000 Baa -0.1337 -17.937 -6.400 -5.983 -0.1530 0.9882 -0.0000 6 C(13) Bbb -0.1217 -16.332 -5.828 -5.448 0.9882 0.1530 0.0000 Bcc 0.2554 34.270 12.228 11.431 0.0000 0.0000 1.0000 Baa -0.1027 -13.783 -4.918 -4.597 0.0000 0.0000 1.0000 7 C(13) Bbb 0.0452 6.066 2.164 2.023 -0.4997 0.8662 0.0000 Bcc 0.0575 7.717 2.754 2.574 0.8662 0.4997 0.0000 Baa -0.1163 -15.603 -5.568 -5.205 0.2390 0.9710 -0.0000 8 C(13) Bbb -0.1132 -15.185 -5.418 -5.065 0.9710 -0.2390 0.0000 Bcc 0.2294 30.788 10.986 10.270 0.0000 0.0000 1.0000 Baa -0.0099 -5.285 -1.886 -1.763 0.9750 -0.2221 0.0000 9 H(1) Bbb -0.0043 -2.289 -0.817 -0.763 0.0000 0.0000 1.0000 Bcc 0.0142 7.574 2.703 2.526 0.2221 0.9750 -0.0000 Baa -0.0037 -1.962 -0.700 -0.654 0.0000 0.0000 1.0000 10 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 -0.5514 0.8342 -0.0000 Bcc 0.0061 3.235 1.154 1.079 0.8342 0.5514 0.0000 Baa -0.0177 -9.434 -3.366 -3.147 -0.1554 0.9878 -0.0000 11 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 0.0000 0.0000 1.0000 Bcc 0.0191 10.209 3.643 3.405 0.9878 0.1554 -0.0000 Baa -0.0036 -1.934 -0.690 -0.645 0.0000 0.0000 1.0000 12 H(1) Bbb -0.0024 -1.269 -0.453 -0.423 0.2379 0.9713 -0.0000 Bcc 0.0060 3.204 1.143 1.069 0.9713 -0.2379 -0.0000 Baa -0.0090 -4.798 -1.712 -1.600 0.8716 0.4901 0.0000 13 H(1) Bbb -0.0050 -2.647 -0.944 -0.883 0.0000 0.0000 1.0000 Bcc 0.0140 7.445 2.656 2.483 -0.4901 0.8716 -0.0000 Baa -0.0498 -26.547 -9.473 -8.855 0.8206 0.5715 0.0000 14 H(1) Bbb -0.0053 -2.809 -1.002 -0.937 -0.0000 0.0000 1.0000 Bcc 0.0550 29.356 10.475 9.792 -0.5715 0.8206 -0.0000 Baa -0.0053 -0.707 -0.252 -0.236 -0.4331 0.9013 -0.0000 15 C(13) Bbb -0.0039 -0.521 -0.186 -0.174 -0.0000 0.0000 1.0000 Bcc 0.0091 1.227 0.438 0.409 0.9013 0.4331 -0.0000 Baa -0.0025 -1.310 -0.467 -0.437 -0.5489 0.8359 0.0000 16 H(1) Bbb -0.0022 -1.165 -0.416 -0.389 0.0000 -0.0000 1.0000 Bcc 0.0046 2.475 0.883 0.826 0.8359 0.5489 0.0000 Baa -0.0041 -2.200 -0.785 -0.734 -0.3146 0.8054 -0.5024 17 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 0.0877 0.5517 0.8294 Bcc 0.0081 4.325 1.543 1.443 0.9452 0.2169 -0.2442 Baa -0.0041 -2.200 -0.785 -0.734 -0.3146 0.8054 0.5024 18 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 -0.0877 -0.5517 0.8294 Bcc 0.0081 4.325 1.543 1.443 0.9452 0.2169 0.2442 Baa -0.0072 -3.846 -1.372 -1.283 0.2125 -0.3720 0.9036 19 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 0.9493 -0.1406 -0.2811 Bcc 0.0127 6.750 2.408 2.251 0.2316 0.9175 0.3233 Baa -0.0072 -3.846 -1.372 -1.283 -0.2125 0.3720 0.9036 20 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 0.9493 -0.1406 0.2811 Bcc 0.0127 6.750 2.408 2.251 0.2316 0.9175 -0.3233 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002112 0.000000000 -0.000003452 2 6 -0.000002411 -0.000000000 -0.000003779 3 6 -0.000006065 0.000000000 -0.000013493 4 6 0.000010317 0.000000000 0.000011263 5 6 -0.000013442 -0.000000000 0.000006078 6 6 0.000007424 0.000000000 -0.000003725 7 6 -0.000001984 -0.000000000 0.000007309 8 6 -0.000009008 -0.000000000 -0.000010510 9 1 0.000008518 0.000000000 0.000000266 10 1 -0.000000597 -0.000000000 -0.000000897 11 1 0.000000298 0.000000000 -0.000000248 12 1 -0.000000637 -0.000000000 -0.000000774 13 1 0.000002147 0.000000000 -0.000000693 14 1 -0.000000196 -0.000000000 0.000000769 15 6 -0.000053626 -0.000000000 0.000050320 16 1 -0.000004122 -0.000000000 0.000005526 17 1 0.000023000 0.000049142 -0.000025816 18 1 0.000023000 -0.000049142 -0.000025816 19 1 0.000007636 0.000033607 0.000003836 20 1 0.000007636 -0.000033607 0.000003836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053626 RMS 0.000016425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058769 RMS 0.000010594 Search for a local minimum. Step number 1 out of a maximum of 106 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 --- 0.00327 0.00761 0.01208 0.01773 0.01851 Eigenvalues --- 0.01880 0.01974 0.02018 0.02067 0.02111 Eigenvalues --- 0.02128 0.02171 0.02186 0.03988 0.05401 Eigenvalues --- 0.05467 0.05494 0.09521 0.12955 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21883 0.22000 Eigenvalues --- 0.22000 0.22000 0.23451 0.25000 0.29135 Eigenvalues --- 0.32342 0.33402 0.33402 0.34084 0.34084 Eigenvalues --- 0.34217 0.34933 0.35078 0.35129 0.35143 Eigenvalues --- 0.35240 0.35282 0.39314 0.40277 0.43103 Eigenvalues --- 0.43927 0.44174 0.46259 0.47884 RFO step: Lambda=-4.23737835D-08 EMin= 3.27495668D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.01D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00001 0.00000 -0.00003 -0.00003 2.83520 R2 2.89723 0.00001 0.00000 0.00003 0.00003 2.89726 R3 2.08352 0.00003 0.00000 0.00009 0.00009 2.08361 R4 2.08352 0.00003 0.00000 0.00009 0.00009 2.08361 R5 2.67543 -0.00001 0.00000 -0.00001 -0.00001 2.67541 R6 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R7 2.69427 0.00001 0.00000 0.00003 0.00003 2.69430 R8 2.69366 0.00000 0.00000 0.00001 0.00001 2.69366 R9 2.61877 -0.00001 0.00000 -0.00001 -0.00001 2.61876 R10 2.05548 -0.00000 0.00000 -0.00001 -0.00001 2.05547 R11 2.65006 0.00001 0.00000 0.00001 0.00001 2.65007 R12 2.05443 -0.00000 0.00000 -0.00000 -0.00000 2.05443 R13 2.64736 -0.00000 0.00000 -0.00000 -0.00000 2.64736 R14 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R15 2.62281 0.00000 0.00000 0.00001 0.00001 2.62282 R16 2.05466 0.00000 0.00000 0.00000 0.00000 2.05466 R17 2.05219 0.00000 0.00000 0.00000 0.00000 2.05220 R18 2.06965 -0.00001 0.00000 -0.00002 -0.00002 2.06963 R19 2.07188 -0.00006 0.00000 -0.00017 -0.00017 2.07171 R20 2.07188 -0.00006 0.00000 -0.00017 -0.00017 2.07171 A1 1.97458 0.00000 0.00000 -0.00003 -0.00003 1.97455 A2 1.92020 -0.00001 0.00000 -0.00009 -0.00009 1.92011 A3 1.92020 -0.00001 0.00000 -0.00009 -0.00009 1.92011 A4 1.90663 0.00000 0.00000 0.00002 0.00002 1.90665 A5 1.90663 0.00000 0.00000 0.00002 0.00002 1.90665 A6 1.82997 0.00001 0.00000 0.00018 0.00018 1.83015 A7 2.18557 -0.00001 0.00000 -0.00006 -0.00006 2.18552 A8 2.04963 0.00001 0.00000 0.00003 0.00003 2.04966 A9 2.04799 0.00001 0.00000 0.00002 0.00002 2.04801 A10 2.09979 0.00000 0.00000 0.00001 0.00001 2.09980 A11 2.14030 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A12 2.04310 -0.00000 0.00000 -0.00001 -0.00001 2.04309 A13 2.11879 0.00001 0.00000 0.00003 0.00003 2.11882 A14 2.07003 -0.00000 0.00000 -0.00001 -0.00001 2.07002 A15 2.09436 -0.00000 0.00000 -0.00002 -0.00002 2.09435 A16 2.10144 -0.00000 0.00000 -0.00002 -0.00002 2.10142 A17 2.08919 0.00000 0.00000 0.00001 0.00001 2.08919 A18 2.09256 0.00000 0.00000 0.00001 0.00001 2.09257 A19 2.08381 -0.00000 0.00000 -0.00000 -0.00000 2.08380 A20 2.09973 0.00000 0.00000 0.00001 0.00001 2.09974 A21 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A22 2.10628 0.00001 0.00000 0.00003 0.00003 2.10631 A23 2.09064 -0.00000 0.00000 -0.00001 -0.00001 2.09063 A24 2.08627 -0.00000 0.00000 -0.00002 -0.00002 2.08625 A25 2.11295 -0.00000 0.00000 -0.00002 -0.00002 2.11293 A26 2.08355 0.00001 0.00000 0.00006 0.00006 2.08362 A27 2.08668 -0.00001 0.00000 -0.00004 -0.00004 2.08664 A28 1.94101 -0.00000 0.00000 -0.00002 -0.00002 1.94099 A29 1.93788 0.00001 0.00000 0.00009 0.00009 1.93797 A30 1.93788 0.00001 0.00000 0.00009 0.00009 1.93797 A31 1.88233 -0.00001 0.00000 -0.00007 -0.00007 1.88226 A32 1.88233 -0.00001 0.00000 -0.00007 -0.00007 1.88226 A33 1.87987 -0.00001 0.00000 -0.00002 -0.00002 1.87985 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.00381 -0.00000 0.00000 -0.00006 -0.00006 -1.00387 D4 2.13779 -0.00000 0.00000 -0.00006 -0.00006 2.13773 D5 1.00381 0.00000 0.00000 0.00006 0.00006 1.00387 D6 -2.13779 0.00000 0.00000 0.00006 0.00006 -2.13773 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04547 -0.00000 0.00000 -0.00004 -0.00004 -1.04551 D9 1.04547 0.00000 0.00000 0.00004 0.00004 1.04551 D10 0.99627 0.00001 0.00000 0.00012 0.00012 0.99639 D11 3.09239 0.00000 0.00000 0.00007 0.00007 3.09247 D12 -1.09986 0.00001 0.00000 0.00016 0.00016 -1.09969 D13 -0.99627 -0.00001 0.00000 -0.00012 -0.00012 -0.99639 D14 1.09986 -0.00001 0.00000 -0.00016 -0.00016 1.09969 D15 -3.09239 -0.00000 0.00000 -0.00007 -0.00007 -3.09247 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-2.118710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5331 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1026 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1026 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4158 -DE/DX = 0.0 ! ! R6 R(2,14) 1.089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4257 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4254 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3858 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4009 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3879 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0873 -DE/DX = 0.0 ! ! R17 R(8,9) 1.086 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0952 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0964 -DE/DX = -0.0001 ! ! R20 R(15,18) 1.0964 -DE/DX = -0.0001 ! ! A1 A(2,1,15) 113.1351 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.0192 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.0192 -DE/DX = 0.0 ! ! A4 A(15,1,19) 109.2418 -DE/DX = 0.0 ! ! A5 A(15,1,20) 109.2418 -DE/DX = 0.0 ! ! A6 A(19,1,20) 104.8498 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2239 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.435 -DE/DX = 0.0 ! ! A9 A(3,2,14) 117.341 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.309 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6299 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.0612 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.3979 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.6039 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.9982 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4036 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7015 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.8948 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.3932 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.3057 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.301 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.6808 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.7846 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.5346 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0633 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.3788 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.558 -DE/DX = 0.0 ! ! A28 A(1,15,16) 111.2116 -DE/DX = 0.0 ! ! A29 A(1,15,17) 111.0323 -DE/DX = 0.0 ! ! A30 A(1,15,18) 111.0323 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.8497 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.8497 -DE/DX = 0.0 ! ! A33 A(17,15,18) 107.7088 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -57.5139 -DE/DX = 0.0 ! ! D4 D(19,1,2,14) 122.4861 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 57.5139 -DE/DX = 0.0 ! ! D6 D(20,1,2,14) -122.4861 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,15,17) -59.9009 -DE/DX = 0.0 ! ! D9 D(2,1,15,18) 59.9009 -DE/DX = 0.0 ! ! D10 D(19,1,15,16) 57.082 -DE/DX = 0.0 ! ! D11 D(19,1,15,17) 177.1812 -DE/DX = 0.0 ! ! D12 D(19,1,15,18) -63.0171 -DE/DX = 0.0 ! ! D13 D(20,1,15,16) -57.082 -DE/DX = 0.0 ! ! D14 D(20,1,15,17) 63.0171 -DE/DX = 0.0 ! ! D15 D(20,1,15,18) -177.1812 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.500338 3 6 0 1.156552 -0.000000 2.316919 4 6 0 1.034397 -0.000000 3.737425 5 6 0 2.151062 -0.000000 4.558085 6 6 0 3.439207 0.000000 4.003762 7 6 0 3.588312 0.000000 2.610798 8 6 0 2.476814 0.000000 1.779577 9 1 0 2.613536 0.000000 0.702243 10 1 0 4.584083 0.000000 2.174207 11 1 0 4.313469 0.000000 4.648579 12 1 0 2.025893 -0.000000 5.638015 13 1 0 0.038334 -0.000000 4.174436 14 1 0 -0.966486 -0.000000 2.002066 15 6 0 -1.409852 -0.000000 -0.602373 16 1 0 -1.373091 -0.000000 -1.696967 17 1 0 -1.973336 -0.885359 -0.285040 18 1 0 -1.973336 0.885359 -0.285040 19 1 0 0.556394 0.873832 -0.377442 20 1 0 0.556394 -0.873832 -0.377442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500338 0.000000 3 C 2.589542 1.415774 0.000000 4 C 3.877928 2.464658 1.425748 0.000000 5 C 5.040159 3.738567 2.451912 1.385793 0.000000 6 C 5.278092 4.253855 2.838301 2.419514 1.402352 7 C 4.437595 3.756209 2.449454 2.791374 2.420250 8 C 3.049836 2.492505 1.425423 2.431818 2.797538 9 H 2.706236 2.732677 2.174852 3.421405 3.883477 10 H 5.073558 4.633348 3.430501 3.878650 3.406239 11 H 6.341553 5.340171 3.924635 3.403309 2.164299 12 H 5.990948 4.607018 3.432992 2.143667 1.087160 13 H 4.174612 2.674373 2.168128 1.087713 2.147279 14 H 2.223143 1.088957 2.146258 2.648585 4.031419 15 C 1.533146 2.531615 3.886990 4.980783 6.269803 16 H 2.182906 3.479675 4.744510 5.943788 7.179508 17 H 2.181550 2.804548 4.165363 5.100053 6.422645 18 H 2.181550 2.804548 4.165363 5.100053 6.422645 19 H 1.102551 2.144578 2.895402 4.233698 5.259845 20 H 1.102551 2.144578 2.895402 4.233698 5.259845 6 7 8 9 10 6 C 0.000000 7 C 1.400922 0.000000 8 C 2.423469 1.387932 0.000000 9 H 3.403199 2.143075 1.085974 0.000000 10 H 2.158243 1.087277 2.143902 2.459620 0.000000 11 H 1.086334 2.162961 3.406534 4.296898 2.489126 12 H 2.160611 3.406640 3.884698 4.970631 4.306078 13 H 3.405153 3.879086 3.417826 4.322937 4.966362 14 H 4.839103 4.595296 3.450481 3.808687 5.553238 15 C 6.688038 5.941894 4.558493 4.229618 6.605804 16 H 7.460330 6.570568 5.187305 4.652892 7.104499 17 H 6.962277 6.332587 4.985011 4.774723 7.059142 18 H 6.962277 6.332587 4.985011 4.774723 7.059142 19 H 5.316874 4.345767 3.017338 2.482163 4.847347 20 H 5.316874 4.345767 3.017338 2.482163 4.847347 11 12 13 14 15 11 H 0.000000 12 H 2.492386 0.000000 13 H 4.301348 2.468290 0.000000 14 H 5.906095 4.708976 2.393502 0.000000 15 C 7.767167 7.123678 4.991507 2.641908 0.000000 16 H 8.520734 8.084248 6.038666 3.721314 1.095211 17 H 8.040420 7.201407 4.971679 2.651124 1.096392 18 H 8.040420 7.201407 4.971679 2.651124 1.096392 19 H 6.335620 6.253698 4.663857 2.957162 2.163400 20 H 6.335620 6.253698 4.663857 2.957162 2.163400 16 17 18 19 20 16 H 0.000000 17 H 1.771353 0.000000 18 H 1.771353 1.770718 0.000000 19 H 2.495524 3.082665 2.531443 0.000000 20 H 2.495524 2.531443 3.082665 1.747664 0.000000 Stoichiometry C9H11(2) Framework group CS[SG(C9H7),X(H4)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104663 -1.250233 -0.000000 2 6 0 -1.404029 0.076464 0.000000 3 6 0 0.000000 0.258449 0.000000 4 6 0 0.555336 1.571598 0.000000 5 6 0 1.925999 1.775815 0.000000 6 6 0 2.806202 0.684104 0.000000 7 6 0 2.287560 -0.617276 -0.000000 8 6 0 0.916533 -0.833246 -0.000000 9 1 0 0.534334 -1.849742 -0.000000 10 1 0 2.964205 -1.468348 -0.000000 11 1 0 3.880401 0.846028 0.000000 12 1 0 2.319626 2.789213 0.000000 13 1 0 -0.121373 2.423177 0.000000 14 1 0 -2.024361 0.971459 0.000000 15 6 0 -3.632645 -1.124514 -0.000000 16 1 0 -4.111296 -2.109592 -0.000000 17 1 0 -3.982725 -0.580769 0.885359 18 1 0 -3.982725 -0.580769 -0.885359 19 1 0 -1.788922 -1.843819 -0.873832 20 1 0 -1.788922 -1.843819 0.873832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7859372 0.8508333 0.7289054 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 H,2,B13,3,A12,4,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.50033781 B2=1.41577436 B3=1.42574844 B4=1.38579335 B5=1.40235176 B6=1.40092167 B7=1.42542279 B8=1.08597439 B9=1.08727713 B10=1.08633404 B11=1.08716009 B12=1.08771324 B13=1.08895689 B14=1.53314553 B15=1.09521122 B16=1.09639179 B17=1.09639179 B18=1.10255114 B19=1.10255114 A1=125.2239474 A2=120.3089529 A3=121.3979167 A4=120.4036169 A5=119.393241 A6=117.0611569 A7=119.3787615 A8=119.5345815 A9=120.3057103 A10=119.8948352 A11=119.9982208 A12=117.3410463 A13=113.1350739 A14=111.2115925 A15=111.03231313 A16=111.03231313 A17=110.01920741 A18=110.01920741 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=-59.90087022 D15=59.90087022 D16=-57.51391669 D17=57.51391669 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-31G(d)\C9H11(2)\BESSELMAN\08-Sep-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H11 1-propylbenz yl radical Cs\\0,2\C,0.,-0.0000000003,0.\C,0.,-0.0000000007,1.50033780 5\C,1.1565515965,-0.0000000004,2.3169193627\C,1.0343967965,-0.00000000 09,3.7374251908\C,2.1510619475,-0.0000000006,4.5580847693\C,3.43920680 66,0.0000000001,4.003762405\C,3.5883119536,0.0000000006,2.6107982344\C ,2.4768141208,0.0000000003,1.7795768331\H,2.6135357859,0.0000000007,0. 7022432935\H,4.5840827152,0.0000000012,2.1742067257\H,4.3134686059,0.0 000000003,4.6485786179\H,2.0258926826,-0.000000001,5.6380151934\H,0.03 83335411,-0.0000000015,4.1744355939\H,-0.9664863202,-0.0000000013,2.00 20661256\C,-1.4098517383,-0.0000000007,-0.6023730584\H,-1.3730912169,- 0.0000000004,-1.6969671702\H,-1.9733356455,-0.8853589127,-0.2850397266 \H,-1.9733356463,0.8853589106,-0.2850397261\H,0.5563939995,0.873831941 4,-0.3774419966\H,0.5563940003,-0.8738319412,-0.3774419971\\Version=ES 64L-G16RevC.01\State=2-A"\HF=-349.5466272\S2=0.779757\S2-1=0.\S2A=0.75 0606\RMSD=3.456e-09\RMSF=1.642e-05\Dipole=-0.0746394,0.,-0.1404162\Qua drupole=1.6708963,-3.7944231,2.1235268,0.,0.117687,0.\PG=CS [SG(C9H7), X(H4)]\\@ The archive entry for this job was punched. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 12.3 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:52:27 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) 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=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=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: "/scratch/webmo-1704971/147310/Gau-2844585.chk" ------------------------------- C9H11 1-propylbenzyl radical Cs ------------------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000003,0. C,0,0.,-0.0000000007,1.500337805 C,0,1.1565515965,-0.0000000004,2.3169193627 C,0,1.0343967965,-0.0000000009,3.7374251908 C,0,2.1510619475,-0.0000000006,4.5580847693 C,0,3.4392068066,0.0000000001,4.003762405 C,0,3.5883119536,0.0000000006,2.6107982344 C,0,2.4768141208,0.0000000003,1.7795768331 H,0,2.6135357859,0.0000000007,0.7022432935 H,0,4.5840827152,0.0000000012,2.1742067257 H,0,4.3134686059,0.0000000003,4.6485786179 H,0,2.0258926826,-0.000000001,5.6380151934 H,0,0.0383335411,-0.0000000015,4.1744355939 H,0,-0.9664863202,-0.0000000013,2.0020661256 C,0,-1.4098517383,-0.0000000007,-0.6023730584 H,0,-1.3730912169,-0.0000000004,-1.6969671702 H,0,-1.9733356455,-0.8853589127,-0.2850397266 H,0,-1.9733356463,0.8853589106,-0.2850397261 H,0,0.5563939995,0.8738319414,-0.3774419966 H,0,0.5563940003,-0.8738319412,-0.3774419971 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5331 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1026 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.1026 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4158 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.089 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4257 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4254 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3858 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3879 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0873 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.086 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0964 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.1351 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.0192 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.0192 calculate D2E/DX2 analytically ! ! A4 A(15,1,19) 109.2418 calculate D2E/DX2 analytically ! ! A5 A(15,1,20) 109.2418 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 104.8498 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.2239 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.435 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 117.341 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.309 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.6299 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.0612 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.3979 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.6039 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.9982 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.4036 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7015 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.8948 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.3932 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.3057 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.301 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.6808 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.7846 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.5346 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.0633 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 119.3788 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.558 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 111.2116 calculate D2E/DX2 analytically ! ! A29 A(1,15,17) 111.0323 calculate D2E/DX2 analytically ! ! A30 A(1,15,18) 111.0323 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.8497 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.8497 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 107.7088 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -57.5139 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,14) 122.4861 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 57.5139 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,14) -122.4861 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,17) -59.9009 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,18) 59.9009 calculate D2E/DX2 analytically ! ! D10 D(19,1,15,16) 57.082 calculate D2E/DX2 analytically ! ! D11 D(19,1,15,17) 177.1812 calculate D2E/DX2 analytically ! ! D12 D(19,1,15,18) -63.0171 calculate D2E/DX2 analytically ! ! D13 D(20,1,15,16) -57.082 calculate D2E/DX2 analytically ! ! D14 D(20,1,15,17) 63.0171 calculate D2E/DX2 analytically ! ! D15 D(20,1,15,18) -177.1812 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.500338 3 6 0 1.156552 -0.000000 2.316919 4 6 0 1.034397 -0.000000 3.737425 5 6 0 2.151062 -0.000000 4.558085 6 6 0 3.439207 0.000000 4.003762 7 6 0 3.588312 0.000000 2.610798 8 6 0 2.476814 0.000000 1.779577 9 1 0 2.613536 0.000000 0.702243 10 1 0 4.584083 0.000000 2.174207 11 1 0 4.313469 0.000000 4.648579 12 1 0 2.025893 -0.000000 5.638015 13 1 0 0.038334 -0.000000 4.174436 14 1 0 -0.966486 -0.000000 2.002066 15 6 0 -1.409852 -0.000000 -0.602373 16 1 0 -1.373091 -0.000000 -1.696967 17 1 0 -1.973336 -0.885359 -0.285040 18 1 0 -1.973336 0.885359 -0.285040 19 1 0 0.556394 0.873832 -0.377442 20 1 0 0.556394 -0.873832 -0.377442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500338 0.000000 3 C 2.589542 1.415774 0.000000 4 C 3.877928 2.464658 1.425748 0.000000 5 C 5.040159 3.738567 2.451912 1.385793 0.000000 6 C 5.278092 4.253855 2.838301 2.419514 1.402352 7 C 4.437595 3.756209 2.449454 2.791374 2.420250 8 C 3.049836 2.492505 1.425423 2.431818 2.797538 9 H 2.706236 2.732677 2.174852 3.421405 3.883477 10 H 5.073558 4.633348 3.430501 3.878650 3.406239 11 H 6.341553 5.340171 3.924635 3.403309 2.164299 12 H 5.990948 4.607018 3.432992 2.143667 1.087160 13 H 4.174612 2.674373 2.168128 1.087713 2.147279 14 H 2.223143 1.088957 2.146258 2.648585 4.031419 15 C 1.533146 2.531615 3.886990 4.980783 6.269803 16 H 2.182906 3.479675 4.744510 5.943788 7.179508 17 H 2.181550 2.804548 4.165363 5.100053 6.422645 18 H 2.181550 2.804548 4.165363 5.100053 6.422645 19 H 1.102551 2.144578 2.895402 4.233698 5.259845 20 H 1.102551 2.144578 2.895402 4.233698 5.259845 6 7 8 9 10 6 C 0.000000 7 C 1.400922 0.000000 8 C 2.423469 1.387932 0.000000 9 H 3.403199 2.143075 1.085974 0.000000 10 H 2.158243 1.087277 2.143902 2.459620 0.000000 11 H 1.086334 2.162961 3.406534 4.296898 2.489126 12 H 2.160611 3.406640 3.884698 4.970631 4.306078 13 H 3.405153 3.879086 3.417826 4.322937 4.966362 14 H 4.839103 4.595296 3.450481 3.808687 5.553238 15 C 6.688038 5.941894 4.558493 4.229618 6.605804 16 H 7.460330 6.570568 5.187305 4.652892 7.104499 17 H 6.962277 6.332587 4.985011 4.774723 7.059142 18 H 6.962277 6.332587 4.985011 4.774723 7.059142 19 H 5.316874 4.345767 3.017338 2.482163 4.847347 20 H 5.316874 4.345767 3.017338 2.482163 4.847347 11 12 13 14 15 11 H 0.000000 12 H 2.492386 0.000000 13 H 4.301348 2.468290 0.000000 14 H 5.906095 4.708976 2.393502 0.000000 15 C 7.767167 7.123678 4.991507 2.641908 0.000000 16 H 8.520734 8.084248 6.038666 3.721314 1.095211 17 H 8.040420 7.201407 4.971679 2.651124 1.096392 18 H 8.040420 7.201407 4.971679 2.651124 1.096392 19 H 6.335620 6.253698 4.663857 2.957162 2.163400 20 H 6.335620 6.253698 4.663857 2.957162 2.163400 16 17 18 19 20 16 H 0.000000 17 H 1.771353 0.000000 18 H 1.771353 1.770718 0.000000 19 H 2.495524 3.082665 2.531443 0.000000 20 H 2.495524 2.531443 3.082665 1.747664 0.000000 Stoichiometry C9H11(2) Framework group CS[SG(C9H7),X(H4)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104663 -1.250233 -0.000000 2 6 0 -1.404029 0.076464 0.000000 3 6 0 -0.000000 0.258449 0.000000 4 6 0 0.555336 1.571598 0.000000 5 6 0 1.925999 1.775815 0.000000 6 6 0 2.806202 0.684104 0.000000 7 6 0 2.287560 -0.617276 -0.000000 8 6 0 0.916533 -0.833246 -0.000000 9 1 0 0.534334 -1.849742 -0.000000 10 1 0 2.964205 -1.468348 -0.000000 11 1 0 3.880401 0.846028 0.000000 12 1 0 2.319626 2.789213 0.000000 13 1 0 -0.121373 2.423177 0.000000 14 1 0 -2.024361 0.971459 0.000000 15 6 0 -3.632645 -1.124514 -0.000000 16 1 0 -4.111296 -2.109592 -0.000000 17 1 0 -3.982725 -0.580769 0.885359 18 1 0 -3.982725 -0.580769 -0.885359 19 1 0 -1.788922 -1.843819 -0.873832 20 1 0 -1.788922 -1.843819 0.873832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7859372 0.8508333 0.7289054 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 397.2898818460 Hartrees. NAtoms= 20 NActive= 20 NUniq= 18 SFac= 1.23D+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. One-electron integrals computed using PRISM. NBasis= 157 RedAO= T EigKep= 4.77D-04 NBF= 117 40 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 117 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147310/Gau-2844585.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: 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") 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') Beta Orbitals: 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") 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7798 S= 0.5148 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. SCF Done: E(UB3LYP) = -349.546627156 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7798 S= 0.5148 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7798, after 0.7506 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 157 NOA= 33 NOB= 32 NVA= 124 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 1.42D-14 1.75D-09 XBig12= 3.58D+02 1.06D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.42D-14 1.75D-09 XBig12= 6.13D+01 1.30D+00. 57 vectors produced by pass 2 Test12= 1.42D-14 1.75D-09 XBig12= 9.75D-01 1.87D-01. 57 vectors produced by pass 3 Test12= 1.42D-14 1.75D-09 XBig12= 7.45D-03 2.02D-02. 57 vectors produced by pass 4 Test12= 1.42D-14 1.75D-09 XBig12= 2.29D-05 7.11D-04. 56 vectors produced by pass 5 Test12= 1.42D-14 1.75D-09 XBig12= 8.45D-08 3.68D-05. 30 vectors produced by pass 6 Test12= 1.42D-14 1.75D-09 XBig12= 2.36D-10 1.95D-06. 4 vectors produced by pass 7 Test12= 1.42D-14 1.75D-09 XBig12= 4.77D-13 7.27D-08. 1 vectors produced by pass 8 Test12= 1.42D-14 1.75D-09 XBig12= 1.64D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.67D-15 Solved reduced A of dimension 376 with 57 vectors. Isotropic polarizability for W= 0.000000 94.51 Bohr**3. 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: Alpha Orbitals: 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") 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') Beta Orbitals: 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") 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') The electronic state is 2-A". Alpha occ. eigenvalues -- -10.19133 -10.19031 -10.18865 -10.18608 -10.18585 Alpha occ. eigenvalues -- -10.18526 -10.18445 -10.18383 -10.17722 -0.85064 Alpha occ. eigenvalues -- -0.79501 -0.74615 -0.73980 -0.67030 -0.61415 Alpha occ. eigenvalues -- -0.59312 -0.55916 -0.50727 -0.46242 -0.44931 Alpha occ. eigenvalues -- -0.44872 -0.42679 -0.41512 -0.39563 -0.37177 Alpha occ. eigenvalues -- -0.36905 -0.35324 -0.34990 -0.33900 -0.32600 Alpha occ. eigenvalues -- -0.27523 -0.25092 -0.16906 Alpha virt. eigenvalues -- 0.00421 0.02721 0.09841 0.10451 0.12028 Alpha virt. eigenvalues -- 0.14438 0.15535 0.15967 0.16675 0.16694 Alpha virt. eigenvalues -- 0.17395 0.18837 0.20265 0.20640 0.24680 Alpha virt. eigenvalues -- 0.25579 0.28698 0.31066 0.33690 0.35939 Alpha virt. eigenvalues -- 0.37600 0.46331 0.51523 0.52018 0.53836 Alpha virt. eigenvalues -- 0.54456 0.55669 0.56639 0.57758 0.58196 Alpha virt. eigenvalues -- 0.59671 0.59801 0.60433 0.62132 0.62483 Alpha virt. eigenvalues -- 0.63611 0.64449 0.65841 0.67992 0.71144 Alpha virt. eigenvalues -- 0.77262 0.78283 0.78480 0.83241 0.83663 Alpha virt. eigenvalues -- 0.84113 0.85092 0.87026 0.87710 0.90426 Alpha virt. eigenvalues -- 0.90915 0.91333 0.92885 0.94499 0.94736 Alpha virt. eigenvalues -- 0.97207 0.98613 1.01500 1.03489 1.08965 Alpha virt. eigenvalues -- 1.11562 1.16907 1.17871 1.25971 1.26353 Alpha virt. eigenvalues -- 1.28637 1.33853 1.37683 1.42279 1.44617 Alpha virt. eigenvalues -- 1.45239 1.46746 1.49301 1.49879 1.51669 Alpha virt. eigenvalues -- 1.57648 1.73052 1.77172 1.80412 1.83947 Alpha virt. eigenvalues -- 1.88717 1.90067 1.90393 1.91578 1.92981 Alpha virt. eigenvalues -- 1.97798 1.99939 2.01646 2.04982 2.07639 Alpha virt. eigenvalues -- 2.08027 2.14256 2.15338 2.16946 2.21215 Alpha virt. eigenvalues -- 2.27387 2.28214 2.30124 2.32100 2.34030 Alpha virt. eigenvalues -- 2.34241 2.48779 2.49534 2.56981 2.58886 Alpha virt. eigenvalues -- 2.62560 2.63899 2.65003 2.74076 2.75818 Alpha virt. eigenvalues -- 2.77121 2.86784 2.95043 3.14564 3.41017 Alpha virt. eigenvalues -- 4.08089 4.10467 4.12467 4.16501 4.20989 Alpha virt. eigenvalues -- 4.33170 4.36751 4.48784 4.71590 Beta occ. eigenvalues -- -10.19276 -10.18936 -10.18622 -10.18551 -10.18269 Beta occ. eigenvalues -- -10.18255 -10.18200 -10.18097 -10.17718 -0.84648 Beta occ. eigenvalues -- -0.78672 -0.74377 -0.73705 -0.65884 -0.61094 Beta occ. eigenvalues -- -0.59116 -0.55285 -0.50396 -0.45944 -0.44710 Beta occ. eigenvalues -- -0.44278 -0.42543 -0.41438 -0.39301 -0.36675 Beta occ. eigenvalues -- -0.36205 -0.35127 -0.34472 -0.33671 -0.32431 Beta occ. eigenvalues -- -0.25553 -0.24233 Beta virt. eigenvalues -- -0.06936 0.01185 0.04829 0.09957 0.10548 Beta virt. eigenvalues -- 0.12318 0.14607 0.15702 0.16126 0.16878 Beta virt. eigenvalues -- 0.17502 0.17533 0.19001 0.20837 0.20870 Beta virt. eigenvalues -- 0.25331 0.25743 0.28972 0.31105 0.33818 Beta virt. eigenvalues -- 0.36145 0.38257 0.46423 0.51719 0.53181 Beta virt. eigenvalues -- 0.54138 0.55244 0.55810 0.56920 0.58598 Beta virt. eigenvalues -- 0.59544 0.59840 0.60354 0.60865 0.62152 Beta virt. eigenvalues -- 0.62766 0.63976 0.65857 0.66734 0.68157 Beta virt. eigenvalues -- 0.71471 0.77638 0.79071 0.79082 0.83528 Beta virt. eigenvalues -- 0.83955 0.84311 0.85285 0.87141 0.88013 Beta virt. eigenvalues -- 0.90826 0.91235 0.91503 0.93038 0.94841 Beta virt. eigenvalues -- 0.94957 0.97295 0.98857 1.02301 1.03775 Beta virt. eigenvalues -- 1.09338 1.11754 1.17158 1.18096 1.26397 Beta virt. eigenvalues -- 1.26520 1.29005 1.35233 1.37834 1.43324 Beta virt. eigenvalues -- 1.45453 1.45481 1.46937 1.49895 1.50584 Beta virt. eigenvalues -- 1.52146 1.57799 1.73421 1.77823 1.80615 Beta virt. eigenvalues -- 1.84885 1.89077 1.90688 1.91634 1.93359 Beta virt. eigenvalues -- 1.93748 1.97814 2.00436 2.02448 2.05346 Beta virt. eigenvalues -- 2.08204 2.09147 2.14788 2.15868 2.16982 Beta virt. eigenvalues -- 2.21714 2.27944 2.28599 2.30412 2.32542 Beta virt. eigenvalues -- 2.34575 2.35528 2.49557 2.51088 2.57316 Beta virt. eigenvalues -- 2.59202 2.63166 2.64407 2.65511 2.74371 Beta virt. eigenvalues -- 2.75941 2.77330 2.86964 2.95497 3.14783 Beta virt. eigenvalues -- 3.41143 4.08519 4.11070 4.12680 4.17077 Beta virt. eigenvalues -- 4.21891 4.33392 4.36854 4.49260 4.71933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012474 0.361497 -0.022109 0.005680 -0.000235 0.000012 2 C 0.361497 5.257221 0.473699 -0.055800 0.006930 0.000539 3 C -0.022109 0.473699 4.533598 0.488205 -0.011406 -0.031316 4 C 0.005680 -0.055800 0.488205 5.047377 0.522497 -0.037358 5 C -0.000235 0.006930 -0.011406 0.522497 4.874351 0.533302 6 C 0.000012 0.000539 -0.031316 -0.037358 0.533302 4.888168 7 C 0.000057 0.007845 -0.010417 -0.045266 -0.024835 0.537545 8 C -0.012111 -0.076128 0.496182 -0.053514 -0.042541 -0.038002 9 H 0.007562 -0.015873 -0.038129 0.006361 0.000248 0.004851 10 H -0.000001 -0.000198 0.003251 0.000851 0.004542 -0.043291 11 H -0.000000 0.000007 0.000671 0.004680 -0.042891 0.358497 12 H 0.000002 -0.000189 0.003267 -0.038789 0.356646 -0.043397 13 H 0.000078 -0.010476 -0.043731 0.353240 -0.047086 0.004877 14 H -0.063111 0.353398 -0.030317 -0.010848 0.000194 0.000008 15 C 0.362443 -0.033097 0.002589 -0.000132 0.000002 0.000000 16 H -0.027980 0.003425 -0.000084 0.000002 -0.000000 -0.000000 17 H -0.034719 -0.002689 0.000095 -0.000006 -0.000000 0.000000 18 H -0.034719 -0.002689 0.000095 -0.000006 -0.000000 0.000000 19 H 0.368242 -0.041087 -0.005270 -0.000011 0.000005 -0.000003 20 H 0.368242 -0.041087 -0.005270 -0.000011 0.000005 -0.000003 7 8 9 10 11 12 1 C 0.000057 -0.012111 0.007562 -0.000001 -0.000000 0.000002 2 C 0.007845 -0.076128 -0.015873 -0.000198 0.000007 -0.000189 3 C -0.010417 0.496182 -0.038129 0.003251 0.000671 0.003267 4 C -0.045266 -0.053514 0.006361 0.000851 0.004680 -0.038789 5 C -0.024835 -0.042541 0.000248 0.004542 -0.042891 0.356646 6 C 0.537545 -0.038002 0.004851 -0.043291 0.358497 -0.043397 7 C 4.868486 0.523059 -0.048493 0.356687 -0.042829 0.004613 8 C 0.523059 5.057695 0.353572 -0.039277 0.004743 0.000775 9 H -0.048493 0.353572 0.607740 -0.005735 -0.000179 0.000017 10 H 0.356687 -0.039277 -0.005735 0.601653 -0.005478 -0.000188 11 H -0.042829 0.004743 -0.000179 -0.005478 0.601389 -0.005442 12 H 0.004613 0.000775 0.000017 -0.000188 -0.005442 0.601179 13 H 0.000255 0.006282 -0.000159 0.000017 -0.000180 -0.005891 14 H -0.000203 0.006746 0.000047 0.000003 -0.000000 -0.000012 15 C -0.000002 0.000293 -0.000087 -0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000002 0.000007 0.000000 -0.000000 0.000000 17 H 0.000000 0.000003 0.000004 0.000000 0.000000 -0.000000 18 H 0.000000 0.000003 0.000004 0.000000 0.000000 -0.000000 19 H 0.000026 0.002176 0.001545 0.000000 0.000000 -0.000000 20 H 0.000026 0.002176 0.001545 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000078 -0.063111 0.362443 -0.027980 -0.034719 -0.034719 2 C -0.010476 0.353398 -0.033097 0.003425 -0.002689 -0.002689 3 C -0.043731 -0.030317 0.002589 -0.000084 0.000095 0.000095 4 C 0.353240 -0.010848 -0.000132 0.000002 -0.000006 -0.000006 5 C -0.047086 0.000194 0.000002 -0.000000 -0.000000 -0.000000 6 C 0.004877 0.000008 0.000000 -0.000000 0.000000 0.000000 7 C 0.000255 -0.000203 -0.000002 -0.000000 0.000000 0.000000 8 C 0.006282 0.006746 0.000293 -0.000002 0.000003 0.000003 9 H -0.000159 0.000047 -0.000087 0.000007 0.000004 0.000004 10 H 0.000017 0.000003 -0.000000 0.000000 0.000000 0.000000 11 H -0.000180 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H -0.005891 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.611305 0.007844 -0.000012 0.000000 0.000001 0.000001 14 H 0.007844 0.603034 -0.004415 0.000087 0.002308 0.002308 15 C -0.000012 -0.004415 5.067635 0.373606 0.377984 0.377984 16 H 0.000000 0.000087 0.373606 0.572423 -0.030507 -0.030507 17 H 0.000001 0.002308 0.377984 -0.030507 0.571405 -0.032609 18 H 0.000001 0.002308 0.377984 -0.030507 -0.032609 0.571405 19 H 0.000002 0.003736 -0.037158 -0.002607 0.005211 -0.005074 20 H 0.000002 0.003736 -0.037158 -0.002607 -0.005074 0.005211 19 20 1 C 0.368242 0.368242 2 C -0.041087 -0.041087 3 C -0.005270 -0.005270 4 C -0.000011 -0.000011 5 C 0.000005 0.000005 6 C -0.000003 -0.000003 7 C 0.000026 0.000026 8 C 0.002176 0.002176 9 H 0.001545 0.001545 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000002 0.000002 14 H 0.003736 0.003736 15 C -0.037158 -0.037158 16 H -0.002607 -0.002607 17 H 0.005211 -0.005074 18 H -0.005074 0.005211 19 H 0.604309 -0.045478 20 H -0.045478 0.604309 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.064581 -0.008928 -0.002915 -0.000051 0.000010 -0.000000 2 C -0.008928 0.875018 -0.014801 -0.020051 -0.000142 0.000365 3 C -0.002915 -0.014801 -0.181147 -0.003312 0.000760 -0.000019 4 C -0.000051 -0.020051 -0.003312 0.253807 0.005875 -0.010617 5 C 0.000010 -0.000142 0.000760 0.005875 -0.130516 -0.006136 6 C -0.000000 0.000365 -0.000019 -0.010617 -0.006136 0.290261 7 C -0.000022 0.000030 0.000304 0.000417 -0.000385 0.000738 8 C 0.000413 -0.018795 0.000810 0.006306 0.000849 -0.011169 9 H 0.000075 -0.000033 0.001004 0.000014 -0.000020 0.000009 10 H 0.000001 -0.000005 0.000007 -0.000009 0.000001 -0.000666 11 H -0.000000 0.000000 -0.000030 0.000012 0.000276 0.000167 12 H 0.000000 -0.000003 -0.000012 -0.000625 0.001003 -0.000579 13 H -0.000006 -0.000031 0.000852 -0.000070 0.000663 0.000031 14 H 0.002050 -0.000646 -0.000731 0.000464 -0.000029 -0.000001 15 C 0.003458 -0.005936 0.000119 0.000004 -0.000000 -0.000000 16 H 0.000340 0.000117 -0.000006 -0.000000 0.000000 -0.000000 17 H 0.000250 0.001586 -0.000000 -0.000003 -0.000000 0.000000 18 H 0.000250 0.001586 -0.000000 -0.000003 -0.000000 0.000000 19 H 0.004178 -0.019867 0.000405 0.000107 0.000000 -0.000005 20 H 0.004178 -0.019867 0.000405 0.000107 0.000000 -0.000005 7 8 9 10 11 12 1 C -0.000022 0.000413 0.000075 0.000001 -0.000000 0.000000 2 C 0.000030 -0.018795 -0.000033 -0.000005 0.000000 -0.000003 3 C 0.000304 0.000810 0.001004 0.000007 -0.000030 -0.000012 4 C 0.000417 0.006306 0.000014 -0.000009 0.000012 -0.000625 5 C -0.000385 0.000849 -0.000020 0.000001 0.000276 0.001003 6 C 0.000738 -0.011169 0.000009 -0.000666 0.000167 -0.000579 7 C -0.131753 -0.000721 0.000777 0.000987 0.000199 -0.000001 8 C -0.000721 0.265013 -0.000308 -0.000585 0.000024 -0.000014 9 H 0.000777 -0.000308 -0.012936 0.000033 0.000003 -0.000000 10 H 0.000987 -0.000585 0.000033 0.005122 0.000070 -0.000001 11 H 0.000199 0.000024 0.000003 0.000070 -0.013584 0.000075 12 H -0.000001 -0.000014 -0.000000 -0.000001 0.000075 0.005027 13 H -0.000018 -0.000004 0.000002 -0.000000 0.000003 0.000023 14 H 0.000014 -0.000185 -0.000017 0.000000 -0.000000 -0.000000 15 C 0.000000 0.000021 -0.000003 0.000000 0.000000 -0.000000 16 H 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000005 0.000000 0.000000 0.000000 -0.000000 18 H 0.000000 -0.000005 0.000000 0.000000 0.000000 -0.000000 19 H -0.000001 0.001676 -0.000016 -0.000000 0.000000 -0.000000 20 H -0.000001 0.001676 -0.000016 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000006 0.002050 0.003458 0.000340 0.000250 0.000250 2 C -0.000031 -0.000646 -0.005936 0.000117 0.001586 0.001586 3 C 0.000852 -0.000731 0.000119 -0.000006 -0.000000 -0.000000 4 C -0.000070 0.000464 0.000004 -0.000000 -0.000003 -0.000003 5 C 0.000663 -0.000029 -0.000000 0.000000 -0.000000 -0.000000 6 C 0.000031 -0.000001 -0.000000 -0.000000 0.000000 0.000000 7 C -0.000018 0.000014 0.000000 0.000000 0.000000 0.000000 8 C -0.000004 -0.000185 0.000021 0.000001 -0.000005 -0.000005 9 H 0.000002 -0.000017 -0.000003 -0.000000 0.000000 0.000000 10 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 11 H 0.000003 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000023 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.012003 -0.000136 0.000000 -0.000000 0.000000 0.000000 14 H -0.000136 -0.039153 0.000305 -0.000024 0.000011 0.000011 15 C 0.000000 0.000305 0.005109 -0.000242 -0.001482 -0.001482 16 H -0.000000 -0.000024 -0.000242 -0.001736 0.000208 0.000208 17 H 0.000000 0.000011 -0.001482 0.000208 0.001755 -0.001001 18 H 0.000000 0.000011 -0.001482 0.000208 -0.001001 0.001755 19 H 0.000000 -0.000049 0.001448 0.000083 0.000595 -0.001531 20 H 0.000000 -0.000049 0.001448 0.000083 -0.001531 0.000595 19 20 1 C 0.004178 0.004178 2 C -0.019867 -0.019867 3 C 0.000405 0.000405 4 C 0.000107 0.000107 5 C 0.000000 0.000000 6 C -0.000005 -0.000005 7 C -0.000001 -0.000001 8 C 0.001676 0.001676 9 H -0.000016 -0.000016 10 H -0.000000 -0.000000 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H -0.000049 -0.000049 15 C 0.001448 0.001448 16 H 0.000083 0.000083 17 H 0.000595 -0.001531 18 H -0.001531 0.000595 19 H 0.064020 -0.016964 20 H -0.016964 0.064020 Mulliken charges and spin densities: 1 2 1 C -0.291303 -0.061303 2 C -0.185246 0.769599 3 C 0.196396 -0.198307 4 C -0.187153 0.232373 5 C -0.129730 -0.127790 6 C -0.134428 0.262376 7 C -0.126552 -0.129435 8 C -0.192130 0.244998 9 H 0.125150 -0.011433 10 H 0.127163 0.004957 11 H 0.127013 -0.012785 12 H 0.127409 0.004892 13 H 0.123628 -0.010693 14 H 0.125457 -0.038165 15 C -0.450474 0.002766 16 H 0.144744 -0.000969 17 H 0.148593 0.000383 18 H 0.148593 0.000383 19 H 0.151435 0.034078 20 H 0.151435 0.034078 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.011567 0.006852 2 C -0.059790 0.731433 3 C 0.196396 -0.198307 4 C -0.063525 0.221679 5 C -0.002321 -0.122898 6 C -0.007416 0.249592 7 C 0.000611 -0.124478 8 C -0.066980 0.233565 15 C -0.008543 0.002562 APT charges: 1 1 C 0.147235 2 C 0.028577 3 C 0.006987 4 C -0.045132 5 C 0.016698 6 C -0.065401 7 C 0.015922 8 C -0.056188 9 H 0.022717 10 H 0.009158 11 H 0.012883 12 H 0.009013 13 H 0.013181 14 H -0.008683 15 C 0.121471 16 H -0.042536 17 H -0.024516 18 H -0.024516 19 H -0.068435 20 H -0.068435 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010365 2 C 0.019894 3 C 0.006987 4 C -0.031951 5 C 0.025712 6 C -0.052518 7 C 0.025080 8 C -0.033471 15 C 0.029903 Electronic spatial extent (au): = 1582.8049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3344 Y= -0.2270 Z= 0.0000 Tot= 0.4042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1554 YY= -50.0736 ZZ= -57.7700 XY= 0.3407 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5109 YY= 2.5927 ZZ= -5.1036 XY= 0.3407 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5309 YYY= 2.9712 ZZZ= -0.0000 XYY= 2.2850 XXY= 0.8912 XXZ= -0.0000 XZZ= -5.6641 YZZ= -2.3563 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1551.5279 YYYY= -478.9771 ZZZZ= -73.4196 XXXY= -206.0828 XXXZ= -0.0000 YYYX= -202.2401 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -331.4897 XXZZ= -290.9686 YYZZ= -102.4207 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -73.6320 N-N= 3.972898818460D+02 E-N=-1.602935940597D+03 KE= 3.460612231716D+02 Symmetry A' KE= 3.346219725132D+02 Symmetry A" KE= 1.143925065838D+01 Symmetry A' SP= 4.789983399879D-15 Symmetry A" SP= 1.000000000000D+00 Exact polarizability: 140.873 13.546 99.012 -0.000 0.000 43.650 Approx polarizability: 205.765 10.926 156.421 -0.000 0.000 64.821 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02037 -22.89597 -8.16985 -7.63727 2 C(13) 0.08424 94.70303 33.79240 31.58953 3 C(13) -0.03497 -39.31049 -14.02696 -13.11257 4 C(13) 0.02662 29.92054 10.67639 9.98042 5 C(13) -0.01888 -21.22734 -7.57444 -7.08068 6 C(13) 0.02843 31.96131 11.40459 10.66114 7 C(13) -0.01906 -21.43243 -7.64762 -7.14909 8 C(13) 0.02734 30.73883 10.96838 10.25337 9 H(1) -0.00363 -16.21892 -5.78731 -5.41005 10 H(1) 0.00152 6.80832 2.42938 2.27101 11 H(1) -0.00395 -17.67395 -6.30651 -5.89540 12 H(1) 0.00152 6.77224 2.41650 2.25897 13 H(1) -0.00347 -15.49318 -5.52835 -5.16797 14 H(1) -0.01157 -51.72991 -18.45852 -17.25524 15 C(13) 0.00082 0.92545 0.33022 0.30870 16 H(1) -0.00045 -1.99193 -0.71077 -0.66444 17 H(1) -0.00024 -1.05264 -0.37561 -0.35112 18 H(1) -0.00024 -1.05264 -0.37561 -0.35112 19 H(1) 0.01581 70.68620 25.22260 23.57838 20 H(1) 0.01581 70.68620 25.22260 23.57838 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004523 0.004324 0.000199 2 Atom -0.400169 -0.395741 0.795910 3 Atom 0.083104 0.053548 -0.136652 4 Atom -0.112520 -0.114163 0.226683 5 Atom 0.056600 0.045659 -0.102259 6 Atom -0.121991 -0.133391 0.255381 7 Atom 0.054434 0.048276 -0.102711 8 Atom -0.113338 -0.116097 0.229434 9 Atom -0.008717 0.013006 -0.004289 10 Atom 0.003494 0.000183 -0.003677 11 Atom 0.018244 -0.016793 -0.001451 12 Atom 0.005530 -0.001904 -0.003625 13 Atom -0.003480 0.008441 -0.004961 14 Atom -0.015531 0.020796 -0.005265 15 Atom 0.006441 -0.002562 -0.003879 16 Atom 0.002501 -0.000317 -0.002184 17 Atom 0.006803 -0.003505 -0.003298 18 Atom 0.006803 -0.003505 -0.003298 19 Atom -0.004551 0.009545 -0.004993 20 Atom -0.004551 0.009545 -0.004993 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008592 -0.000000 0.000000 2 Atom -0.002695 -0.000000 -0.000000 3 Atom 0.002884 0.000000 0.000000 4 Atom 0.002003 0.000000 0.000000 5 Atom -0.002341 -0.000000 -0.000000 6 Atom 0.001808 0.000000 0.000000 7 Atom 0.005325 0.000000 -0.000000 8 Atom -0.000723 -0.000000 -0.000000 9 Atom 0.005220 0.000000 -0.000000 10 Atom 0.003887 -0.000000 -0.000000 11 Atom 0.005653 0.000000 0.000000 12 Atom -0.001937 0.000000 0.000000 13 Atom -0.009803 0.000000 0.000000 14 Atom -0.049138 -0.000000 0.000000 15 Atom 0.005625 0.000000 -0.000000 16 Atom 0.003255 -0.000000 -0.000000 17 Atom 0.002514 -0.002813 -0.000584 18 Atom 0.002514 0.002813 0.000584 19 Atom 0.003984 0.001016 0.005960 20 Atom 0.003984 -0.001016 -0.005960 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -1.310 -0.467 -0.437 0.8537 -0.5207 0.0000 1 C(13) Bbb 0.0002 0.027 0.010 0.009 -0.0000 0.0000 1.0000 Bcc 0.0096 1.283 0.458 0.428 0.5207 0.8537 -0.0000 Baa -0.4014 -53.870 -19.222 -17.969 0.9041 0.4273 0.0000 2 C(13) Bbb -0.3945 -52.934 -18.888 -17.657 -0.4273 0.9041 0.0000 Bcc 0.7959 106.803 38.110 35.626 -0.0000 -0.0000 1.0000 Baa -0.1367 -18.337 -6.543 -6.117 0.0000 0.0000 1.0000 3 C(13) Bbb 0.0533 7.148 2.551 2.384 -0.0962 0.9954 -0.0000 Bcc 0.0834 11.189 3.993 3.732 0.9954 0.0962 -0.0000 Baa -0.1155 -15.500 -5.531 -5.170 -0.5569 0.8306 -0.0000 4 C(13) Bbb -0.1112 -14.919 -5.323 -4.976 0.8306 0.5569 0.0000 Bcc 0.2267 30.419 10.854 10.147 0.0000 0.0000 1.0000 Baa -0.1023 -13.722 -4.896 -4.577 0.0000 0.0000 1.0000 5 C(13) Bbb 0.0452 6.063 2.163 2.022 0.2008 0.9796 -0.0000 Bcc 0.0571 7.660 2.733 2.555 0.9796 -0.2008 -0.0000 Baa -0.1337 -17.937 -6.400 -5.983 -0.1530 0.9882 0.0000 6 C(13) Bbb -0.1217 -16.332 -5.828 -5.448 0.9882 0.1530 -0.0000 Bcc 0.2554 34.270 12.228 11.431 0.0000 0.0000 1.0000 Baa -0.1027 -13.783 -4.918 -4.597 0.0000 0.0000 1.0000 7 C(13) Bbb 0.0452 6.066 2.164 2.023 -0.4997 0.8662 -0.0000 Bcc 0.0575 7.717 2.754 2.574 0.8662 0.4997 0.0000 Baa -0.1163 -15.603 -5.568 -5.205 0.2391 0.9710 -0.0000 8 C(13) Bbb -0.1132 -15.185 -5.418 -5.065 0.9710 -0.2391 0.0000 Bcc 0.2294 30.788 10.986 10.270 0.0000 0.0000 1.0000 Baa -0.0099 -5.285 -1.886 -1.763 0.9750 -0.2221 -0.0000 9 H(1) Bbb -0.0043 -2.289 -0.817 -0.763 0.0000 0.0000 1.0000 Bcc 0.0142 7.574 2.703 2.526 0.2221 0.9750 0.0000 Baa -0.0037 -1.962 -0.700 -0.654 0.0000 0.0000 1.0000 10 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 -0.5514 0.8342 0.0000 Bcc 0.0061 3.235 1.154 1.079 0.8342 0.5514 -0.0000 Baa -0.0177 -9.434 -3.366 -3.147 -0.1554 0.9878 -0.0000 11 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 0.0000 0.0000 1.0000 Bcc 0.0191 10.209 3.643 3.405 0.9878 0.1554 -0.0000 Baa -0.0036 -1.934 -0.690 -0.645 0.0000 0.0000 1.0000 12 H(1) Bbb -0.0024 -1.269 -0.453 -0.423 0.2379 0.9713 -0.0000 Bcc 0.0060 3.204 1.143 1.069 0.9713 -0.2379 -0.0000 Baa -0.0090 -4.798 -1.712 -1.600 0.8716 0.4901 0.0000 13 H(1) Bbb -0.0050 -2.647 -0.944 -0.883 0.0000 0.0000 1.0000 Bcc 0.0140 7.445 2.656 2.483 -0.4901 0.8716 -0.0000 Baa -0.0498 -26.547 -9.473 -8.855 0.8206 0.5715 -0.0000 14 H(1) Bbb -0.0053 -2.809 -1.002 -0.937 0.0000 -0.0000 1.0000 Bcc 0.0550 29.356 10.475 9.792 -0.5715 0.8206 0.0000 Baa -0.0053 -0.707 -0.252 -0.236 -0.4331 0.9013 0.0000 15 C(13) Bbb -0.0039 -0.521 -0.186 -0.174 0.0000 -0.0000 1.0000 Bcc 0.0091 1.227 0.438 0.409 0.9013 0.4331 0.0000 Baa -0.0025 -1.310 -0.467 -0.437 -0.5489 0.8359 -0.0000 16 H(1) Bbb -0.0022 -1.165 -0.416 -0.389 -0.0000 0.0000 1.0000 Bcc 0.0046 2.475 0.883 0.826 0.8359 0.5489 -0.0000 Baa -0.0041 -2.200 -0.785 -0.734 -0.3146 0.8054 -0.5024 17 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 0.0877 0.5517 0.8294 Bcc 0.0081 4.325 1.543 1.443 0.9452 0.2169 -0.2442 Baa -0.0041 -2.200 -0.785 -0.734 -0.3146 0.8054 0.5024 18 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 -0.0877 -0.5517 0.8294 Bcc 0.0081 4.325 1.543 1.443 0.9452 0.2169 0.2442 Baa -0.0072 -3.846 -1.372 -1.283 0.2125 -0.3720 0.9036 19 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 0.9493 -0.1406 -0.2811 Bcc 0.0127 6.750 2.408 2.251 0.2316 0.9175 0.3233 Baa -0.0072 -3.846 -1.372 -1.283 -0.2125 0.3720 0.9036 20 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 0.9493 -0.1406 0.2811 Bcc 0.0127 6.750 2.408 2.251 0.2316 0.9175 -0.3233 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5563 -4.1661 -2.2007 -0.0005 -0.0004 0.0004 Low frequencies --- 20.0169 109.7210 141.7304 Diagonal vibrational polarizability: 1.0803661 0.7573708 11.3424896 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), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 19.9562 109.7205 141.7304 Red. masses -- 2.2270 2.3877 3.3012 Frc consts -- 0.0005 0.0169 0.0391 IR Inten -- 0.0655 0.7785 0.0127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.16 -0.00 -0.00 -0.15 -0.10 -0.06 0.00 2 6 0.00 -0.00 -0.14 0.00 -0.00 0.13 0.05 -0.15 0.00 3 6 0.00 -0.00 -0.06 0.00 -0.00 0.14 0.05 -0.15 -0.00 4 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.04 -0.06 -0.10 -0.00 5 6 -0.00 -0.00 0.03 0.00 -0.00 -0.12 -0.09 0.04 0.00 6 6 -0.00 0.00 0.09 0.00 0.00 -0.13 0.01 0.12 0.00 7 6 0.00 0.00 0.06 0.00 0.00 0.04 0.13 0.07 -0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.17 0.14 -0.07 -0.00 9 1 0.00 0.00 -0.03 0.00 0.00 0.28 0.23 -0.10 -0.00 10 1 0.00 0.00 0.10 0.00 0.00 0.06 0.21 0.13 -0.00 11 1 -0.00 0.00 0.15 0.00 0.00 -0.26 -0.00 0.21 0.00 12 1 -0.00 -0.00 0.05 -0.00 0.00 -0.24 -0.19 0.08 0.00 13 1 -0.00 -0.00 -0.09 -0.00 -0.00 0.03 -0.15 -0.16 -0.00 14 1 0.00 -0.00 -0.22 0.00 -0.00 0.15 0.10 -0.11 0.00 15 6 -0.00 0.00 0.22 -0.00 0.00 -0.05 -0.09 0.24 -0.00 16 1 0.00 0.00 0.17 -0.00 0.00 -0.36 -0.30 0.34 -0.00 17 1 0.21 -0.14 0.39 0.03 -0.29 0.13 0.03 0.31 -0.00 18 1 -0.21 0.14 0.39 -0.03 0.29 0.13 0.03 0.31 0.00 19 1 -0.21 0.13 -0.33 -0.04 0.22 -0.32 -0.20 -0.11 -0.00 20 1 0.21 -0.13 -0.33 0.04 -0.22 -0.32 -0.20 -0.11 0.00 4 5 6 A" A" A' Frequencies -- 216.4572 272.2222 313.7777 Red. masses -- 1.8060 1.4604 3.3230 Frc consts -- 0.0499 0.0638 0.1928 IR Inten -- 0.2654 0.0067 0.5713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.08 0.20 -0.11 0.00 2 6 0.00 -0.00 -0.14 0.00 -0.00 0.15 0.04 -0.06 -0.00 3 6 -0.00 -0.00 0.07 -0.00 -0.00 0.00 -0.03 0.03 -0.00 4 6 -0.00 -0.00 0.13 -0.00 -0.00 -0.05 -0.08 0.04 -0.00 5 6 -0.00 0.00 0.03 -0.00 0.00 -0.04 -0.08 -0.00 -0.00 6 6 -0.00 0.00 -0.12 -0.00 0.00 0.06 -0.12 -0.04 -0.00 7 6 0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.12 -0.05 0.00 8 6 0.00 -0.00 0.11 -0.00 -0.00 -0.05 -0.10 -0.01 0.00 9 1 0.00 -0.00 0.15 0.00 -0.00 -0.07 -0.16 0.01 0.00 10 1 0.00 -0.00 -0.07 0.00 0.00 0.05 -0.11 -0.05 0.00 11 1 -0.00 0.00 -0.26 -0.00 0.00 0.13 -0.12 -0.06 -0.00 12 1 -0.00 0.00 0.03 -0.00 0.00 -0.08 -0.03 -0.02 -0.00 13 1 -0.00 -0.00 0.19 -0.00 -0.00 -0.09 -0.09 0.03 -0.00 14 1 0.00 -0.00 -0.32 0.00 -0.00 0.38 -0.07 -0.14 -0.00 15 6 0.00 0.00 0.02 0.00 0.00 -0.00 0.25 0.17 -0.00 16 1 0.00 0.00 0.51 0.00 0.00 0.49 -0.03 0.32 -0.00 17 1 0.09 0.40 -0.19 0.09 0.39 -0.20 0.42 0.29 -0.00 18 1 -0.09 -0.40 -0.19 -0.09 -0.39 -0.20 0.42 0.29 0.00 19 1 -0.04 -0.07 -0.03 -0.03 0.16 -0.20 0.17 -0.10 -0.01 20 1 0.04 0.07 -0.03 0.03 -0.16 -0.20 0.17 -0.10 0.01 7 8 9 A' A" A" Frequencies -- 408.2330 412.6796 479.6236 Red. masses -- 3.6905 2.9988 2.3570 Frc consts -- 0.3624 0.3009 0.3194 IR Inten -- 0.3813 0.6730 8.5040 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.26 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 2 6 0.05 0.19 0.00 0.00 0.00 -0.05 0.00 0.00 -0.02 3 6 0.05 -0.15 0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.25 4 6 -0.10 -0.13 -0.00 -0.00 -0.00 0.23 -0.00 -0.00 0.03 5 6 -0.15 -0.00 0.00 -0.00 -0.00 -0.19 -0.00 -0.00 -0.14 6 6 -0.11 0.03 0.00 -0.00 0.00 -0.04 0.00 -0.00 0.17 7 6 0.02 -0.03 -0.00 0.00 -0.00 0.23 0.00 -0.00 -0.09 8 6 0.04 -0.18 0.00 0.00 -0.00 -0.19 0.00 0.00 -0.05 9 1 0.09 -0.20 0.00 0.00 -0.00 -0.39 -0.00 0.00 -0.39 10 1 0.13 0.06 -0.00 0.00 0.00 0.48 -0.00 -0.00 -0.35 11 1 -0.13 0.11 0.00 -0.00 0.00 -0.07 0.00 0.00 0.26 12 1 -0.22 0.02 0.00 -0.00 0.00 -0.36 -0.00 -0.00 -0.42 13 1 -0.22 -0.23 -0.00 -0.00 -0.00 0.51 0.00 0.00 -0.17 14 1 0.21 0.30 -0.00 0.00 0.00 0.17 0.00 0.00 -0.58 15 6 0.09 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.33 -0.13 -0.00 0.00 -0.00 -0.03 0.00 0.00 -0.01 17 1 -0.04 -0.11 0.00 -0.00 -0.03 0.02 -0.01 0.00 -0.01 18 1 -0.04 -0.11 -0.00 0.00 0.03 0.02 0.01 -0.00 -0.01 19 1 0.16 0.29 0.01 0.00 -0.07 0.06 -0.02 -0.01 0.00 20 1 0.16 0.29 -0.01 -0.00 0.07 0.06 0.02 0.01 0.00 10 11 12 A' A" A' Frequencies -- 603.4876 609.6329 627.4776 Red. masses -- 5.3993 1.3748 6.4288 Frc consts -- 1.1586 0.3010 1.4913 IR Inten -- 0.2250 8.0574 0.0816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.00 -0.00 -0.04 0.00 0.04 -0.00 2 6 0.30 -0.10 0.00 0.00 -0.00 -0.14 -0.00 0.01 -0.00 3 6 0.25 0.07 -0.00 0.00 0.00 0.04 -0.02 0.14 0.00 4 6 0.00 0.25 -0.00 0.00 0.00 0.03 -0.27 0.17 0.00 5 6 -0.02 0.18 0.00 0.00 0.00 -0.04 -0.22 -0.28 -0.00 6 6 -0.27 -0.06 -0.00 -0.00 0.00 0.06 0.02 -0.14 0.00 7 6 -0.04 -0.16 0.00 -0.00 -0.00 -0.06 0.30 -0.20 -0.00 8 6 0.01 -0.12 -0.00 -0.00 -0.00 0.05 0.20 0.24 0.00 9 1 -0.25 -0.02 -0.00 -0.00 -0.00 0.07 0.04 0.30 0.00 10 1 0.11 -0.04 0.00 0.00 0.00 -0.14 0.17 -0.30 -0.00 11 1 -0.26 -0.10 -0.00 -0.00 -0.00 0.07 -0.05 0.28 0.00 12 1 0.26 0.08 0.00 0.00 0.00 -0.15 -0.07 -0.34 -0.00 13 1 -0.15 0.14 0.00 -0.00 -0.00 -0.12 -0.14 0.27 -0.00 14 1 0.34 -0.07 -0.00 0.00 -0.00 0.88 -0.02 0.00 0.00 15 6 -0.13 -0.03 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 16 1 0.05 -0.12 0.00 0.00 -0.00 0.02 0.04 -0.02 0.00 17 1 -0.23 -0.11 0.01 0.07 -0.03 0.06 -0.03 -0.02 0.00 18 1 -0.23 -0.11 -0.01 -0.07 0.03 0.06 -0.03 -0.02 -0.00 19 1 -0.17 -0.08 0.01 0.05 -0.20 0.12 0.01 0.04 0.00 20 1 -0.17 -0.08 -0.01 -0.05 0.20 0.12 0.01 0.04 -0.00 13 14 15 A" A" A" Frequencies -- 691.4963 763.1424 796.7406 Red. masses -- 1.6532 1.8038 1.2768 Frc consts -- 0.4658 0.6190 0.4775 IR Inten -- 20.1678 37.9612 1.4235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 0.00 -0.05 -0.00 -0.00 -0.09 2 6 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.09 3 6 -0.00 -0.00 -0.10 -0.00 -0.00 0.19 -0.00 -0.00 -0.07 4 6 0.00 -0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.02 5 6 -0.00 0.00 -0.13 -0.00 0.00 0.02 0.00 0.00 -0.00 6 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.04 7 6 -0.00 -0.00 -0.13 0.00 -0.00 0.01 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.06 -0.00 -0.00 -0.10 0.00 -0.00 0.01 9 1 -0.00 -0.00 0.50 -0.00 -0.00 0.11 0.00 -0.00 0.03 10 1 -0.00 -0.00 0.18 0.00 -0.00 0.48 0.00 -0.00 -0.12 11 1 0.00 -0.00 0.59 0.00 0.00 0.52 0.00 0.00 -0.20 12 1 -0.00 0.00 0.18 -0.00 0.00 0.45 0.00 0.00 -0.13 13 1 -0.00 -0.00 0.51 0.00 0.00 0.05 0.00 0.00 0.03 14 1 0.00 0.00 -0.12 -0.00 -0.00 0.00 -0.00 -0.00 -0.22 15 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.03 16 1 -0.00 0.00 -0.01 0.00 -0.00 0.07 -0.00 0.00 0.18 17 1 -0.02 0.01 -0.01 0.17 -0.03 0.08 0.39 -0.07 0.16 18 1 0.02 -0.01 -0.01 -0.17 0.03 0.08 -0.39 0.07 0.16 19 1 -0.00 0.04 -0.02 0.14 -0.18 0.12 0.34 -0.26 0.22 20 1 0.00 -0.04 -0.02 -0.14 0.18 0.12 -0.34 0.26 0.22 16 17 18 A" A' A" Frequencies -- 833.0123 835.0129 892.1440 Red. masses -- 1.2647 3.5879 1.4447 Frc consts -- 0.5171 1.4739 0.6775 IR Inten -- 0.2146 2.6110 3.5492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.01 0.10 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.24 -0.16 0.00 -0.00 0.00 0.03 3 6 -0.00 0.00 0.00 0.05 -0.00 -0.00 0.00 0.00 -0.08 4 6 0.00 0.00 0.09 -0.04 -0.10 0.00 0.00 -0.00 0.10 5 6 0.00 0.00 0.06 -0.06 -0.16 0.00 0.00 -0.00 0.01 6 6 -0.00 0.00 0.01 0.10 0.00 0.00 -0.00 -0.00 -0.11 7 6 0.00 -0.00 -0.06 -0.16 0.15 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.10 -0.09 0.17 -0.00 0.00 0.00 0.10 9 1 0.00 -0.00 0.59 -0.10 0.19 0.00 -0.00 0.00 -0.50 10 1 0.00 0.00 0.39 -0.38 -0.01 0.00 0.00 0.00 0.01 11 1 -0.00 0.00 -0.05 0.10 -0.05 -0.00 -0.00 0.00 0.64 12 1 0.00 0.00 -0.43 -0.23 -0.10 -0.00 0.00 -0.00 -0.11 13 1 0.00 0.00 -0.53 -0.01 -0.09 -0.00 -0.00 -0.00 -0.53 14 1 -0.00 0.00 -0.08 0.33 -0.10 -0.00 -0.00 0.00 -0.03 15 6 0.00 -0.00 0.00 0.00 0.05 -0.00 -0.00 -0.00 -0.01 16 1 -0.00 0.00 -0.01 0.42 -0.16 0.00 -0.00 0.00 0.02 17 1 -0.02 0.00 -0.01 -0.22 -0.14 0.02 0.04 -0.01 0.01 18 1 0.02 -0.00 -0.01 -0.22 -0.14 -0.02 -0.04 0.01 0.01 19 1 -0.01 0.02 -0.01 -0.14 -0.01 0.02 0.03 0.00 0.01 20 1 0.01 -0.02 -0.01 -0.14 -0.01 -0.02 -0.03 -0.00 0.01 19 20 21 A' A" A" Frequencies -- 945.0467 957.6835 982.8269 Red. masses -- 2.1710 1.3316 1.2458 Frc consts -- 1.1424 0.7196 0.7090 IR Inten -- 2.0998 0.0323 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.08 -0.13 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 3 6 -0.09 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.01 0.07 0.00 0.00 -0.00 -0.08 0.00 -0.00 0.05 5 6 0.05 0.07 -0.00 0.00 0.00 0.09 0.00 0.00 -0.08 6 6 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.07 7 6 0.04 -0.04 0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.08 8 6 0.01 -0.05 -0.00 0.00 0.00 0.07 0.00 0.00 0.04 9 1 0.04 -0.07 0.00 -0.00 0.00 -0.38 0.00 0.00 -0.30 10 1 0.07 -0.02 -0.00 0.00 -0.00 0.58 0.00 0.00 0.54 11 1 0.03 -0.03 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.43 12 1 0.12 0.05 0.00 0.00 0.00 -0.55 0.00 0.00 0.55 13 1 0.01 0.10 -0.00 0.00 -0.00 0.42 0.00 -0.00 -0.33 14 1 -0.17 -0.19 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 15 6 0.17 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.72 -0.19 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 17 1 -0.10 -0.17 0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 18 1 -0.10 -0.17 -0.04 -0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.28 -0.02 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.28 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 22 23 24 A' A' A' Frequencies -- 997.6225 1047.4012 1070.3396 Red. masses -- 5.5440 2.2738 2.4265 Frc consts -- 3.2509 1.4697 1.6378 IR Inten -- 0.6445 2.4929 1.0556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.00 0.04 0.01 -0.00 0.25 0.03 -0.00 2 6 -0.06 -0.01 -0.00 0.02 -0.01 0.00 -0.04 -0.09 0.00 3 6 0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.08 0.00 -0.00 4 6 0.19 -0.31 0.00 -0.05 -0.05 -0.00 0.02 -0.01 -0.00 5 6 0.03 0.11 -0.00 -0.01 0.19 -0.00 0.03 0.01 0.00 6 6 -0.33 -0.05 -0.00 0.17 0.02 0.00 -0.05 -0.00 -0.00 7 6 0.07 -0.09 0.00 0.04 -0.18 -0.00 0.02 -0.01 -0.00 8 6 0.09 0.35 -0.00 -0.07 0.04 0.00 0.02 -0.01 0.00 9 1 -0.11 0.43 0.00 -0.36 0.14 -0.00 0.15 -0.06 -0.00 10 1 0.04 -0.10 -0.00 -0.27 -0.44 0.00 0.10 0.05 0.00 11 1 -0.34 -0.05 0.00 0.19 0.01 -0.00 -0.05 -0.01 0.00 12 1 0.00 0.11 0.00 -0.37 0.34 -0.00 0.09 -0.01 -0.00 13 1 0.05 -0.43 -0.00 -0.32 -0.26 -0.00 0.08 0.04 0.00 14 1 -0.04 0.01 -0.00 0.01 -0.01 0.00 -0.32 -0.29 -0.00 15 6 0.06 0.01 -0.00 -0.03 0.00 0.00 -0.17 0.12 0.00 16 1 0.17 -0.04 0.00 -0.04 0.01 -0.00 0.20 -0.07 -0.00 17 1 0.02 -0.03 0.01 -0.04 0.00 -0.00 -0.43 -0.10 0.03 18 1 0.02 -0.03 -0.01 -0.04 0.00 0.00 -0.43 -0.10 -0.03 19 1 -0.11 -0.04 0.00 0.06 0.01 0.00 0.30 0.04 0.00 20 1 -0.11 -0.04 -0.00 0.06 0.01 -0.00 0.30 0.04 -0.00 25 26 27 A" A' A' Frequencies -- 1083.1984 1099.2213 1152.1305 Red. masses -- 1.3873 1.7914 1.8981 Frc consts -- 0.9590 1.2753 1.4845 IR Inten -- 0.9268 2.2011 3.7041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.14 0.01 -0.09 -0.00 0.03 -0.16 -0.00 2 6 -0.00 -0.00 -0.08 0.01 0.09 0.00 -0.02 0.17 0.00 3 6 0.00 0.00 0.01 0.04 0.10 -0.00 0.06 0.01 -0.00 4 6 -0.00 0.00 -0.00 0.08 -0.05 0.00 -0.07 -0.00 0.00 5 6 0.00 0.00 0.00 -0.05 -0.08 -0.00 0.00 0.02 0.00 6 6 0.00 0.00 -0.00 0.00 0.09 0.00 0.02 -0.06 -0.00 7 6 0.00 -0.00 0.00 0.04 -0.05 0.00 -0.03 0.05 0.00 8 6 -0.00 -0.00 -0.01 -0.08 -0.08 -0.00 0.06 0.01 -0.00 9 1 -0.00 -0.00 0.01 -0.42 0.05 0.00 0.25 -0.06 0.00 10 1 0.00 -0.00 -0.00 0.20 0.08 -0.00 -0.09 0.00 -0.00 11 1 0.00 0.00 0.00 -0.06 0.51 -0.00 0.08 -0.43 -0.00 12 1 -0.00 0.00 -0.01 -0.30 0.01 0.00 0.07 -0.01 0.00 13 1 -0.00 -0.00 0.01 0.29 0.10 -0.00 -0.37 -0.24 -0.00 14 1 -0.00 -0.00 0.06 -0.13 -0.01 -0.00 -0.06 0.15 -0.00 15 6 -0.00 0.00 -0.09 0.01 0.05 0.00 0.00 0.08 0.00 16 1 0.00 -0.00 0.21 0.23 -0.06 -0.00 0.32 -0.08 -0.00 17 1 0.37 -0.07 0.11 -0.13 -0.09 0.03 -0.21 -0.13 0.04 18 1 -0.37 0.07 0.11 -0.13 -0.09 -0.03 -0.21 -0.13 -0.04 19 1 0.24 0.49 -0.11 -0.18 -0.17 -0.01 -0.21 -0.24 -0.02 20 1 -0.24 -0.49 -0.11 -0.18 -0.17 0.01 -0.21 -0.24 0.02 28 29 30 A' A' A' Frequencies -- 1186.8382 1201.2058 1257.6403 Red. masses -- 1.1179 1.2346 1.5792 Frc consts -- 0.9278 1.0495 1.4716 IR Inten -- 0.3044 0.0111 0.0989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.00 -0.03 0.00 0.02 -0.07 0.00 2 6 -0.00 0.01 0.00 0.04 0.03 -0.00 0.03 0.02 -0.00 3 6 0.00 -0.02 -0.00 -0.07 -0.02 0.00 -0.13 -0.11 0.00 4 6 -0.02 -0.00 0.00 0.05 0.02 -0.00 -0.01 0.02 -0.00 5 6 0.05 -0.02 0.00 -0.04 0.03 -0.00 0.01 0.04 -0.00 6 6 -0.01 0.06 -0.00 -0.02 -0.00 0.00 0.00 -0.02 0.00 7 6 -0.04 -0.03 0.00 -0.03 -0.04 -0.00 0.06 0.00 -0.00 8 6 0.01 0.00 -0.00 0.06 0.00 0.00 -0.07 0.05 0.00 9 1 0.16 -0.05 0.00 0.48 -0.16 -0.00 -0.26 0.11 -0.00 10 1 -0.38 -0.30 -0.00 -0.36 -0.30 0.00 0.23 0.13 0.00 11 1 -0.09 0.62 0.00 -0.03 0.03 0.00 -0.00 0.06 0.00 12 1 0.49 -0.19 0.00 -0.38 0.16 -0.00 0.32 -0.08 -0.00 13 1 -0.19 -0.14 0.00 0.43 0.32 0.00 0.12 0.13 0.00 14 1 0.01 0.02 -0.00 0.18 0.12 0.00 0.66 0.44 0.00 15 6 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 0.03 -0.00 16 1 0.02 -0.01 -0.00 0.04 -0.01 0.00 0.10 -0.02 0.00 17 1 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.07 -0.05 0.02 18 1 -0.02 -0.01 -0.00 -0.02 -0.02 -0.01 -0.07 -0.05 -0.02 19 1 -0.01 -0.02 -0.00 -0.03 -0.03 -0.00 0.05 -0.03 -0.02 20 1 -0.01 -0.02 0.00 -0.03 -0.03 0.00 0.05 -0.03 0.02 31 32 33 A" A' A' Frequencies -- 1290.8466 1329.8437 1357.8768 Red. masses -- 1.1826 2.4041 1.7619 Frc consts -- 1.1610 2.5050 1.9141 IR Inten -- 0.0049 10.1956 15.2091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.07 -0.07 0.00 -0.11 -0.08 -0.00 2 6 -0.00 -0.00 -0.03 -0.15 -0.02 0.00 0.01 -0.04 0.00 3 6 0.00 -0.00 0.00 0.21 -0.13 -0.00 -0.02 0.15 0.00 4 6 0.00 0.00 0.00 0.06 0.08 0.00 -0.03 -0.03 -0.00 5 6 -0.00 0.00 -0.00 -0.09 -0.00 0.00 0.08 -0.04 0.00 6 6 0.00 -0.00 -0.00 0.01 -0.05 0.00 -0.00 0.05 -0.00 7 6 0.00 0.00 -0.00 0.02 0.08 0.00 -0.06 -0.07 0.00 8 6 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.03 -0.02 -0.00 9 1 -0.00 0.00 -0.02 -0.31 0.13 0.00 0.22 -0.10 -0.00 10 1 -0.00 -0.00 0.00 -0.33 -0.20 -0.00 0.21 0.15 -0.00 11 1 -0.00 0.00 -0.00 -0.01 0.07 -0.00 -0.00 0.02 0.00 12 1 0.00 -0.00 -0.00 -0.08 -0.01 0.00 -0.21 0.07 0.00 13 1 0.00 0.00 0.00 0.14 0.15 -0.00 -0.21 -0.18 0.00 14 1 0.00 0.00 -0.00 -0.03 0.07 -0.00 0.31 0.17 -0.00 15 6 -0.00 0.00 0.11 0.00 0.07 -0.00 0.00 0.05 0.00 16 1 0.00 -0.00 -0.17 0.23 -0.04 0.00 0.21 -0.05 -0.00 17 1 -0.29 0.09 -0.07 -0.07 -0.09 0.06 0.00 -0.07 0.06 18 1 0.29 -0.09 -0.07 -0.07 -0.09 -0.06 0.00 -0.07 -0.06 19 1 0.58 0.20 0.02 0.44 0.21 -0.01 0.44 0.23 -0.01 20 1 -0.58 -0.20 0.02 0.44 0.21 0.01 0.44 0.23 0.01 34 35 36 A' A' A' Frequencies -- 1366.3193 1440.7538 1449.5014 Red. masses -- 1.9853 1.2395 2.0368 Frc consts -- 2.1836 1.5159 2.5213 IR Inten -- 0.0742 1.5444 1.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.12 -0.06 0.00 2 6 -0.03 0.00 0.00 0.01 0.01 -0.00 0.18 0.08 -0.00 3 6 0.02 0.01 0.00 -0.01 0.00 -0.00 -0.09 0.02 0.00 4 6 -0.13 -0.07 0.00 0.00 -0.00 0.00 0.02 -0.07 -0.00 5 6 0.07 -0.02 0.00 -0.01 0.01 0.00 -0.11 0.05 -0.00 6 6 -0.02 0.17 -0.00 0.00 -0.00 0.00 0.01 0.02 0.00 7 6 -0.06 -0.04 0.00 0.01 0.01 -0.00 0.09 0.02 -0.00 8 6 0.15 -0.04 -0.00 -0.01 -0.00 -0.00 -0.05 -0.02 0.00 9 1 -0.51 0.22 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.00 10 1 -0.21 -0.15 -0.00 -0.02 -0.02 -0.00 -0.10 -0.14 0.00 11 1 0.07 -0.46 -0.00 0.00 -0.02 -0.00 0.06 -0.28 0.00 12 1 0.20 -0.07 0.00 0.04 -0.02 0.00 0.46 -0.17 -0.00 13 1 0.39 0.34 -0.00 0.01 0.00 -0.00 0.17 0.04 0.00 14 1 0.05 0.05 -0.00 -0.02 -0.01 0.00 -0.45 -0.36 0.00 15 6 -0.00 0.00 0.00 -0.14 0.01 -0.00 0.02 0.02 -0.00 16 1 0.01 -0.00 -0.00 0.49 -0.28 0.00 0.01 0.02 0.00 17 1 -0.00 -0.00 0.00 0.53 0.09 0.19 -0.02 -0.08 0.04 18 1 -0.00 -0.00 -0.00 0.53 0.09 -0.19 -0.02 -0.08 -0.04 19 1 -0.00 -0.00 -0.01 -0.03 -0.04 0.01 0.24 0.18 -0.02 20 1 -0.00 -0.00 0.01 -0.03 -0.04 -0.01 0.24 0.18 0.02 37 38 39 A' A' A' Frequencies -- 1501.0892 1503.9531 1525.7277 Red. masses -- 1.5436 1.3859 2.0204 Frc consts -- 2.0493 1.8469 2.7710 IR Inten -- 3.4590 3.2636 6.9095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.06 -0.04 -0.00 0.03 -0.01 0.00 2 6 0.06 0.05 0.00 -0.03 -0.05 -0.00 -0.07 -0.04 0.00 3 6 -0.01 -0.11 0.00 -0.03 0.08 0.00 0.15 0.05 -0.00 4 6 -0.06 0.02 0.00 0.07 0.01 -0.00 -0.07 -0.10 0.00 5 6 0.08 0.01 0.00 -0.04 -0.03 -0.00 -0.08 0.07 0.00 6 6 0.01 -0.05 -0.00 -0.03 0.03 0.00 0.07 0.02 -0.00 7 6 -0.09 -0.03 0.00 0.07 0.05 -0.00 -0.03 -0.09 0.00 8 6 0.05 0.05 -0.00 -0.00 -0.05 0.00 -0.12 0.06 -0.00 9 1 -0.07 0.11 0.00 -0.08 -0.03 -0.00 0.51 -0.18 0.00 10 1 0.19 0.20 -0.00 -0.22 -0.19 0.00 0.29 0.16 -0.00 11 1 -0.04 0.30 -0.00 0.00 -0.21 -0.00 0.10 -0.03 -0.00 12 1 -0.17 0.11 0.00 0.02 -0.06 -0.00 0.38 -0.10 0.00 13 1 0.05 0.12 -0.00 -0.16 -0.17 0.00 0.38 0.25 0.00 14 1 -0.28 -0.19 0.00 0.21 0.12 0.00 0.09 0.08 -0.00 15 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 16 1 -0.04 0.02 -0.00 -0.04 0.01 0.00 0.01 -0.01 -0.00 17 1 0.06 -0.12 0.10 0.00 -0.02 0.01 -0.01 0.04 -0.03 18 1 0.06 -0.12 -0.10 0.00 -0.02 -0.01 -0.01 0.04 0.03 19 1 -0.14 0.38 -0.32 -0.26 0.38 -0.37 -0.13 0.14 -0.15 20 1 -0.14 0.38 0.32 -0.26 0.38 0.37 -0.13 0.14 0.15 40 41 42 A" A' A' Frequencies -- 1529.0504 1535.8840 1599.1051 Red. masses -- 1.0400 1.0659 4.2251 Frc consts -- 1.4326 1.4814 6.3656 IR Inten -- 5.4183 4.1106 1.9081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.01 -0.04 0.00 -0.00 -0.01 -0.00 2 6 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.02 0.04 -0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.03 -0.21 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 0.16 0.00 5 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.05 -0.17 0.00 6 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.06 0.32 0.00 7 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.17 0.00 8 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.16 0.13 -0.00 9 1 0.00 -0.00 -0.00 -0.04 0.02 -0.00 0.35 -0.07 0.00 10 1 0.00 0.00 0.00 0.01 0.02 -0.00 0.19 -0.08 -0.00 11 1 0.00 0.00 -0.00 -0.01 0.03 0.00 0.08 -0.59 -0.00 12 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.18 -0.11 0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.28 -0.14 -0.00 14 1 0.00 0.00 -0.01 -0.05 -0.03 -0.00 -0.17 -0.10 0.00 15 6 -0.00 -0.00 -0.05 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 0.71 0.33 -0.19 -0.00 0.03 -0.02 0.00 17 1 -0.34 -0.35 0.05 -0.14 0.50 -0.38 0.01 0.02 -0.01 18 1 0.34 0.35 0.05 -0.14 0.50 0.38 0.01 0.02 0.01 19 1 0.04 -0.01 -0.00 0.03 0.08 -0.06 -0.01 0.01 -0.01 20 1 -0.04 0.01 -0.00 0.03 0.08 0.06 -0.01 0.01 0.01 43 44 45 A' A' A" Frequencies -- 1621.6799 2986.6390 3001.6818 Red. masses -- 4.8345 1.0589 1.1003 Frc consts -- 7.4908 5.5650 5.8409 IR Inten -- 0.6511 19.4165 24.1115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.03 -0.06 -0.00 0.00 0.00 -0.09 2 6 0.04 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.08 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.31 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.14 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.27 0.13 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.24 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 0.21 -0.20 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 10 1 -0.31 -0.33 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.17 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.38 0.25 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.17 0.28 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.03 -0.04 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 16 1 0.01 -0.01 0.00 -0.01 -0.04 -0.00 0.00 0.00 0.00 17 1 -0.00 0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.04 -0.06 18 1 -0.00 0.01 0.01 0.01 -0.01 0.02 -0.02 0.04 -0.06 19 1 0.00 0.03 -0.03 -0.19 0.36 0.57 -0.20 0.38 0.55 20 1 0.00 0.03 0.03 -0.19 0.36 -0.57 0.20 -0.38 0.55 46 47 48 A' A" A' Frequencies -- 3047.8243 3112.0802 3120.3465 Red. masses -- 1.0356 1.1028 1.1023 Frc consts -- 5.6679 6.2931 6.3235 IR Inten -- 37.0487 37.6004 32.9936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.00 15 6 0.05 -0.01 -0.00 0.00 0.00 -0.09 -0.01 -0.09 -0.00 16 1 -0.21 -0.46 -0.00 -0.00 -0.00 -0.02 0.37 0.78 -0.00 17 1 -0.18 0.30 0.50 -0.22 0.36 0.56 -0.11 0.16 0.29 18 1 -0.18 0.30 -0.50 0.22 -0.36 0.56 -0.11 0.16 -0.29 19 1 0.00 0.00 0.00 -0.02 0.04 0.06 -0.01 0.02 0.03 20 1 0.00 0.00 -0.00 0.02 -0.04 0.06 -0.01 0.02 -0.03 49 50 51 A' A' A' Frequencies -- 3163.0133 3174.6937 3180.9632 Red. masses -- 1.0868 1.0854 1.0866 Frc consts -- 6.4065 6.4454 6.4781 IR Inten -- 12.2933 9.8202 0.7490 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 -0.00 0.00 -0.00 2 6 0.05 -0.07 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.01 0.01 0.00 0.04 -0.05 0.00 -0.02 0.03 0.00 5 6 -0.00 -0.01 0.00 0.02 0.04 0.00 -0.00 -0.01 0.00 6 6 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.03 -0.00 0.00 7 6 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.04 -0.05 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.03 -0.00 9 1 0.01 0.02 0.00 -0.03 -0.08 0.00 -0.12 -0.32 0.00 10 1 0.01 -0.01 -0.00 -0.17 0.21 -0.00 -0.48 0.61 -0.00 11 1 -0.03 -0.00 -0.00 0.28 0.04 -0.00 0.33 0.05 -0.00 12 1 0.02 0.06 0.00 -0.20 -0.53 0.00 0.03 0.08 -0.00 13 1 0.11 -0.14 -0.00 -0.43 0.54 -0.00 0.25 -0.31 -0.00 14 1 -0.56 0.80 0.00 -0.10 0.15 0.00 0.03 -0.04 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 54 A' A' A' Frequencies -- 3191.7522 3202.5323 3210.1308 Red. masses -- 1.0918 1.0922 1.0968 Frc consts -- 6.5531 6.5996 6.6593 IR Inten -- 28.2748 36.8000 15.3549 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 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.03 -0.04 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 5 6 -0.02 -0.05 0.00 -0.01 -0.03 -0.00 -0.01 -0.03 0.00 6 6 0.04 0.01 -0.00 -0.04 -0.00 -0.00 -0.06 -0.01 -0.00 7 6 0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.03 0.03 -0.00 8 6 0.01 0.02 -0.00 -0.02 -0.06 0.00 0.02 0.04 -0.00 9 1 -0.08 -0.21 0.00 0.27 0.70 -0.00 -0.18 -0.47 0.00 10 1 -0.18 0.23 -0.00 -0.10 0.12 0.00 0.28 -0.36 0.00 11 1 -0.42 -0.07 -0.00 0.48 0.07 0.00 0.62 0.09 -0.00 12 1 0.23 0.58 0.00 0.14 0.35 0.00 0.12 0.32 -0.00 13 1 -0.33 0.42 -0.00 -0.10 0.12 0.00 -0.08 0.10 -0.00 14 1 -0.03 0.04 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 15 6 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 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 Molecular mass: 119.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 377.092536 2121.145471 2475.960969 X 0.946013 -0.324128 0.000000 Y 0.324128 0.946013 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22969 0.04083 0.03498 Rotational constants (GHZ): 4.78594 0.85083 0.72891 Zero-point vibrational energy 451297.1 (Joules/Mol) 107.86261 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.71 157.86 203.92 311.43 391.67 (Kelvin) 451.46 587.36 593.75 690.07 868.28 877.13 902.80 994.91 1097.99 1146.33 1198.52 1201.40 1283.60 1359.71 1377.89 1414.07 1435.36 1506.98 1539.98 1558.48 1581.53 1657.66 1707.60 1728.27 1809.46 1857.24 1913.35 1953.68 1965.83 2072.92 2085.51 2159.73 2163.85 2195.18 2199.96 2209.79 2300.76 2333.24 4297.11 4318.75 4385.14 4477.59 4489.48 4550.87 4567.68 4576.70 4592.22 4607.73 4618.66 Zero-point correction= 0.171890 (Hartree/Particle) Thermal correction to Energy= 0.180590 Thermal correction to Enthalpy= 0.181534 Thermal correction to Gibbs Free Energy= 0.136648 Sum of electronic and zero-point Energies= -349.374737 Sum of electronic and thermal Energies= -349.366037 Sum of electronic and thermal Enthalpies= -349.365093 Sum of electronic and thermal Free Energies= -349.409979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.322 32.948 94.470 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.239 Rotational 0.889 2.981 29.073 Vibrational 111.545 26.987 23.782 Vibration 1 0.593 1.986 6.639 Vibration 2 0.606 1.941 3.274 Vibration 3 0.615 1.912 2.780 Vibration 4 0.645 1.816 1.989 Vibration 5 0.675 1.724 1.582 Vibration 6 0.702 1.647 1.342 Vibration 7 0.773 1.452 0.933 Vibration 8 0.776 1.443 0.917 Vibration 9 0.836 1.295 0.711 Vibration 10 0.962 1.024 0.444 Vibration 11 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.140000D-62 -62.853872 -144.726388 Total V=0 0.162170D+17 16.209971 37.324838 Vib (Bot) 0.272036D-76 -76.565374 -176.298288 Vib (Bot) 1 0.103799D+02 1.016195 2.339876 Vib (Bot) 2 0.186678D+01 0.271092 0.624213 Vib (Bot) 3 0.143399D+01 0.156546 0.360461 Vib (Bot) 4 0.915170D+00 -0.038498 -0.088645 Vib (Bot) 5 0.709133D+00 -0.149273 -0.343713 Vib (Bot) 6 0.601305D+00 -0.220905 -0.508652 Vib (Bot) 7 0.433957D+00 -0.362553 -0.834810 Vib (Bot) 8 0.427854D+00 -0.368705 -0.848974 Vib (Bot) 9 0.348816D+00 -0.457404 -1.053211 Vib (Bot) 10 0.246540D+00 -0.608113 -1.400233 Vib (Bot) 11 0.242504D+00 -0.615282 -1.416738 Vib (V=0) 0.315115D+03 2.498469 5.752938 Vib (V=0) 1 0.108920D+02 1.037107 2.388027 Vib (V=0) 2 0.243258D+01 0.386067 0.888951 Vib (V=0) 3 0.201866D+01 0.305063 0.702434 Vib (V=0) 4 0.154285D+01 0.188324 0.433631 Vib (V=0) 5 0.136768D+01 0.135985 0.313116 Vib (V=0) 6 0.128203D+01 0.107898 0.248443 Vib (V=0) 7 0.116206D+01 0.065227 0.150191 Vib (V=0) 8 0.115807D+01 0.063736 0.146757 Vib (V=0) 9 0.110965D+01 0.045186 0.104044 Vib (V=0) 10 0.105748D+01 0.024271 0.055887 Vib (V=0) 11 0.105570D+01 0.023543 0.054209 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.510793D+08 7.708245 17.748891 Rotational 0.503763D+06 5.702227 13.129862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002117 0.000000000 -0.000003415 2 6 -0.000002391 -0.000000000 -0.000003763 3 6 -0.000006136 0.000000000 -0.000013557 4 6 0.000010314 0.000000000 0.000011292 5 6 -0.000013427 -0.000000000 0.000006104 6 6 0.000007407 0.000000000 -0.000003677 7 6 -0.000001957 -0.000000000 0.000007299 8 6 -0.000009020 -0.000000000 -0.000010542 9 1 0.000008523 0.000000000 0.000000266 10 1 -0.000000585 0.000000000 -0.000000901 11 1 0.000000305 0.000000000 -0.000000252 12 1 -0.000000636 -0.000000000 -0.000000790 13 1 0.000002148 0.000000000 -0.000000695 14 1 -0.000000184 -0.000000000 0.000000763 15 6 -0.000053635 -0.000000000 0.000050321 16 1 -0.000004121 -0.000000000 0.000005523 17 1 0.000023003 0.000049145 -0.000025817 18 1 0.000023003 -0.000049145 -0.000025817 19 1 0.000007636 0.000033608 0.000003829 20 1 0.000007636 -0.000033608 0.000003829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053635 RMS 0.000016427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058773 RMS 0.000010596 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 --- 0.00015 0.00248 0.01053 0.01311 0.01423 Eigenvalues --- 0.01683 0.01707 0.02153 0.02250 0.02439 Eigenvalues --- 0.02565 0.02585 0.02740 0.03890 0.04426 Eigenvalues --- 0.04778 0.04781 0.08100 0.11023 0.11051 Eigenvalues --- 0.11586 0.12029 0.12216 0.12490 0.12659 Eigenvalues --- 0.13019 0.13940 0.16462 0.16630 0.19081 Eigenvalues --- 0.19325 0.19610 0.20686 0.21349 0.29320 Eigenvalues --- 0.29582 0.30068 0.31407 0.32046 0.33620 Eigenvalues --- 0.33705 0.33889 0.34732 0.35515 0.35660 Eigenvalues --- 0.35916 0.35976 0.36210 0.36475 0.40625 Eigenvalues --- 0.42267 0.44712 0.46596 0.51312 Angle between quadratic step and forces= 42.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007903 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00001 0.00000 -0.00001 -0.00001 2.83522 R2 2.89723 0.00001 0.00000 0.00002 0.00002 2.89725 R3 2.08352 0.00003 0.00000 0.00008 0.00008 2.08360 R4 2.08352 0.00003 0.00000 0.00008 0.00008 2.08360 R5 2.67543 -0.00001 0.00000 -0.00001 -0.00001 2.67541 R6 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R7 2.69427 0.00001 0.00000 0.00004 0.00004 2.69431 R8 2.69366 0.00000 0.00000 0.00000 0.00000 2.69366 R9 2.61877 -0.00001 0.00000 -0.00002 -0.00002 2.61875 R10 2.05548 -0.00000 0.00000 -0.00000 -0.00000 2.05548 R11 2.65006 0.00001 0.00000 0.00002 0.00002 2.65008 R12 2.05443 -0.00000 0.00000 -0.00000 -0.00000 2.05443 R13 2.64736 -0.00000 0.00000 -0.00001 -0.00001 2.64735 R14 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R15 2.62281 0.00000 0.00000 0.00002 0.00002 2.62283 R16 2.05466 0.00000 0.00000 0.00000 0.00000 2.05466 R17 2.05219 0.00000 0.00000 0.00000 0.00000 2.05219 R18 2.06965 -0.00001 0.00000 -0.00001 -0.00001 2.06964 R19 2.07188 -0.00006 0.00000 -0.00017 -0.00017 2.07171 R20 2.07188 -0.00006 0.00000 -0.00017 -0.00017 2.07171 A1 1.97458 0.00000 0.00000 -0.00001 -0.00001 1.97457 A2 1.92020 -0.00001 0.00000 -0.00010 -0.00010 1.92010 A3 1.92020 -0.00001 0.00000 -0.00010 -0.00010 1.92010 A4 1.90663 0.00000 0.00000 0.00001 0.00001 1.90664 A5 1.90663 0.00000 0.00000 0.00001 0.00001 1.90664 A6 1.82997 0.00001 0.00000 0.00020 0.00020 1.83018 A7 2.18557 -0.00001 0.00000 -0.00008 -0.00008 2.18549 A8 2.04963 0.00001 0.00000 0.00005 0.00005 2.04968 A9 2.04799 0.00001 0.00000 0.00002 0.00002 2.04801 A10 2.09979 0.00000 0.00000 0.00001 0.00001 2.09980 A11 2.14030 -0.00000 0.00000 0.00001 0.00001 2.14031 A12 2.04310 -0.00000 0.00000 -0.00002 -0.00002 2.04308 A13 2.11879 0.00001 0.00000 0.00004 0.00004 2.11883 A14 2.07003 -0.00000 0.00000 -0.00003 -0.00003 2.07000 A15 2.09436 -0.00000 0.00000 -0.00001 -0.00001 2.09435 A16 2.10144 -0.00000 0.00000 -0.00002 -0.00002 2.10142 A17 2.08919 0.00000 0.00000 0.00001 0.00001 2.08919 A18 2.09256 0.00000 0.00000 0.00001 0.00001 2.09257 A19 2.08381 -0.00000 0.00000 -0.00001 -0.00001 2.08379 A20 2.09973 0.00000 0.00000 0.00001 0.00001 2.09975 A21 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A22 2.10628 0.00001 0.00000 0.00004 0.00004 2.10632 A23 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A24 2.08627 -0.00000 0.00000 -0.00003 -0.00003 2.08624 A25 2.11295 -0.00000 0.00000 -0.00002 -0.00002 2.11293 A26 2.08355 0.00001 0.00000 0.00009 0.00009 2.08364 A27 2.08668 -0.00001 0.00000 -0.00007 -0.00007 2.08661 A28 1.94101 -0.00000 0.00000 -0.00003 -0.00003 1.94098 A29 1.93788 0.00001 0.00000 0.00009 0.00009 1.93797 A30 1.93788 0.00001 0.00000 0.00009 0.00009 1.93797 A31 1.88233 -0.00001 0.00000 -0.00008 -0.00008 1.88225 A32 1.88233 -0.00001 0.00000 -0.00008 -0.00008 1.88225 A33 1.87987 -0.00001 0.00000 0.00000 0.00000 1.87987 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.00381 -0.00000 0.00000 -0.00007 -0.00007 -1.00387 D4 2.13779 -0.00000 0.00000 -0.00007 -0.00007 2.13772 D5 1.00381 0.00000 0.00000 0.00007 0.00007 1.00387 D6 -2.13779 0.00000 0.00000 0.00007 0.00007 -2.13772 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04547 -0.00000 0.00000 -0.00006 -0.00006 -1.04553 D9 1.04547 0.00000 0.00000 0.00006 0.00006 1.04553 D10 0.99627 0.00001 0.00000 0.00013 0.00013 0.99640 D11 3.09239 0.00000 0.00000 0.00007 0.00007 3.09246 D12 -1.09986 0.00001 0.00000 0.00019 0.00019 -1.09967 D13 -0.99627 -0.00001 0.00000 -0.00013 -0.00013 -0.99640 D14 1.09986 -0.00001 0.00000 -0.00019 -0.00019 1.09967 D15 -3.09239 -0.00000 0.00000 -0.00007 -0.00007 -3.09246 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.186658D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5331 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1026 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1026 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4158 -DE/DX = 0.0 ! ! R6 R(2,14) 1.089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4257 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4254 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3858 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4009 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3879 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0873 -DE/DX = 0.0 ! ! R17 R(8,9) 1.086 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0952 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0964 -DE/DX = -0.0001 ! ! R20 R(15,18) 1.0964 -DE/DX = -0.0001 ! ! A1 A(2,1,15) 113.1351 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.0192 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.0192 -DE/DX = 0.0 ! ! A4 A(15,1,19) 109.2418 -DE/DX = 0.0 ! ! A5 A(15,1,20) 109.2418 -DE/DX = 0.0 ! ! A6 A(19,1,20) 104.8498 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2239 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.435 -DE/DX = 0.0 ! ! A9 A(3,2,14) 117.341 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.309 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6299 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.0612 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.3979 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.6039 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.9982 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4036 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7015 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.8948 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.3932 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.3057 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.301 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.6808 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.7846 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.5346 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0633 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.3788 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.558 -DE/DX = 0.0 ! ! A28 A(1,15,16) 111.2116 -DE/DX = 0.0 ! ! A29 A(1,15,17) 111.0323 -DE/DX = 0.0 ! ! A30 A(1,15,18) 111.0323 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.8497 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.8497 -DE/DX = 0.0 ! ! A33 A(17,15,18) 107.7088 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -57.5139 -DE/DX = 0.0 ! ! D4 D(19,1,2,14) 122.4861 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 57.5139 -DE/DX = 0.0 ! ! D6 D(20,1,2,14) -122.4861 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,15,17) -59.9009 -DE/DX = 0.0 ! ! D9 D(2,1,15,18) 59.9009 -DE/DX = 0.0 ! ! D10 D(19,1,15,16) 57.082 -DE/DX = 0.0 ! ! D11 D(19,1,15,17) 177.1812 -DE/DX = 0.0 ! ! D12 D(19,1,15,18) -63.0171 -DE/DX = 0.0 ! ! D13 D(20,1,15,16) -57.082 -DE/DX = 0.0 ! ! D14 D(20,1,15,17) 63.0171 -DE/DX = 0.0 ! ! D15 D(20,1,15,18) -177.1812 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.159022D+00 0.404192D+00 0.134824D+01 x -0.746402D-01 -0.189716D+00 -0.632826D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.140416D+00 -0.356902D+00 -0.119050D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.945115D+02 0.140052D+02 0.155828D+02 aniso 0.876658D+02 0.129907D+02 0.144541D+02 xx 0.120557D+03 0.178647D+02 0.198772D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.436498D+02 0.646823D+01 0.719687D+01 zx 0.249238D+02 0.369333D+01 0.410938D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.119328D+03 0.176825D+02 0.196745D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 -1.33077531 0.00000000 -2.50350800 6 -0.12521375 0.00000000 -4.89192264 6 -1.58901050 0.00000000 -7.15387131 6 -0.45362178 0.00000000 -9.51371203 6 2.18748975 -0.00000000 -9.73131696 6 3.67182765 -0.00000000 -7.53922963 6 2.55442943 -0.00000000 -5.16634847 1 3.73814463 -0.00000000 -3.48994779 1 5.72064976 -0.00000000 -7.69395266 1 3.07436730 -0.00000000 -11.58273239 1 -1.62036369 0.00000000 -11.20469274 1 -3.63869223 0.00000000 -6.99958782 1 -3.38850784 0.00000000 -2.48344900 6 -1.81822513 0.00000000 2.25565313 1 -0.78599821 0.00000000 4.04951922 1 -3.03994056 1.67308587 2.22594244 1 -3.03994056 -1.67308586 2.22594244 1 1.26320040 -1.65130305 0.13629841 1 1.26320040 1.65130305 0.13629841 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.159022D+00 0.404192D+00 0.134824D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.159022D+00 0.404192D+00 0.134824D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.945115D+02 0.140052D+02 0.155828D+02 aniso 0.876658D+02 0.129907D+02 0.144541D+02 xx 0.996267D+02 0.147631D+02 0.164262D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.436498D+02 0.646823D+01 0.719687D+01 zx -0.144514D+02 -0.214148D+01 -0.238272D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.140258D+03 0.207841D+02 0.231255D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-31G(d)\C9H11(2)\BESSELMAN\08-Sep-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq\\C9H11 1-propylbenzyl radical Cs\\0,2\C,0.,-0.0000000003,0.\C,0., -0.0000000007,1.500337805\C,1.1565515965,-0.0000000004,2.3169193627\C, 1.0343967965,-0.0000000009,3.7374251908\C,2.1510619475,-0.0000000006,4 .5580847693\C,3.4392068066,0.0000000001,4.003762405\C,3.5883119536,0.0 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003361,-0.00000383\\\@ The archive entry for this job was punched. THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 7 minutes 17.5 seconds. Elapsed time: 0 days 0 hours 7 minutes 18.8 seconds. File lengths (MBytes): RWF= 109 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:59:46 2024.