Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/84773/Gau-31801.inp" -scrdir="/home/scan-user-1/run/84773/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31802. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Dec-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5912111.cx1b/rwf ---------------------------------------------------------------------- # CAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cpcm,solvent=chloroform ) CPHF=RdFreq ---------------------------------------------------------------------- 1/38=1,83=21/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1114,11=2,16=1,25=1,30=1,36=2,70=2101,72=7,74=-40/1,2,3; 4//1; 5/5=2,38=5,53=7,96=-2,98=1/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,46=8,60=-2,72=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------- NMR_S_Styrene ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.60138 -0.59899 0.16935 C 2.58347 0.02789 -0.73806 O 2.48756 0.43723 0.63383 C 0.14692 -0.27466 0.10085 C -0.79582 -1.30826 0.04581 C -2.15767 -1.01718 -0.05288 C -2.58931 0.31058 -0.08803 C -1.65217 1.34592 -0.02177 C -0.29158 1.05581 0.07247 H 1.83846 -1.59333 0.55104 H 2.22914 0.75597 -1.46754 H 3.49325 -0.50853 -1.0072 H -0.46292 -2.34258 0.07965 H -2.88032 -1.82674 -0.09623 H -3.64876 0.53766 -0.16025 H -1.98284 2.38037 -0.03894 H 0.44223 1.85268 0.14232 Using perturbation frequencies: 0.077357 0.124831 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601376 -0.598990 0.169352 2 6 0 2.583466 0.027887 -0.738062 3 8 0 2.487561 0.437232 0.633833 4 6 0 0.146921 -0.274662 0.100851 5 6 0 -0.795823 -1.308258 0.045812 6 6 0 -2.157669 -1.017178 -0.052883 7 6 0 -2.589307 0.310579 -0.088027 8 6 0 -1.652174 1.345918 -0.021765 9 6 0 -0.291579 1.055810 0.072471 10 1 0 1.838458 -1.593326 0.551038 11 1 0 2.229140 0.755966 -1.467540 12 1 0 3.493254 -0.508530 -1.007205 13 1 0 -0.462916 -2.342575 0.079649 14 1 0 -2.880316 -1.826736 -0.096234 15 1 0 -3.648761 0.537661 -0.160249 16 1 0 -1.982838 2.380370 -0.038939 17 1 0 0.442226 1.852680 0.142324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476779 0.000000 3 O 1.440424 1.434872 0.000000 4 C 1.491751 2.594622 2.503889 0.000000 5 C 2.502975 3.717437 3.764720 1.400042 0.000000 6 C 3.788758 4.903059 4.915796 2.426128 1.396099 7 C 4.295973 5.221115 5.129494 2.804483 2.419738 8 C 3.795363 4.493432 4.288697 2.424470 2.789723 9 C 2.516153 3.159030 2.901962 1.401158 2.417393 10 H 1.091144 2.201170 2.133391 2.191538 2.697398 11 H 2.215719 1.089855 2.141061 2.803155 3.962532 12 H 2.229725 1.089906 2.144502 3.532765 4.488273 13 H 2.703597 3.945654 4.091425 2.156065 1.087099 14 H 4.654402 5.805556 5.871342 3.407630 2.152698 15 H 5.381872 6.279681 6.188303 3.890404 3.404282 16 H 4.665465 5.184022 4.920658 3.406554 3.875844 17 H 2.712019 2.947856 2.535443 2.148141 3.396117 6 7 8 9 10 6 C 0.000000 7 C 1.396598 0.000000 8 C 2.416757 1.398047 0.000000 9 C 2.792004 2.420885 1.394368 0.000000 10 H 4.082364 4.861930 4.599105 3.432784 0.000000 11 H 4.938561 5.031785 4.183648 2.969102 3.121932 12 H 5.753467 6.205915 5.557472 4.235306 2.518582 13 H 2.155558 3.404244 3.876803 3.402709 2.465746 14 H 1.086040 2.157051 3.402883 3.878027 4.768676 15 H 2.156944 1.085921 2.158429 3.404895 5.929301 16 H 3.402072 2.157371 1.086151 2.151099 5.544424 17 H 3.877324 3.409007 2.161075 1.085519 3.740517 11 12 13 14 15 11 H 0.000000 12 H 1.846305 0.000000 13 H 4.386561 4.494024 0.000000 14 H 5.887051 6.571905 2.478073 0.000000 15 H 6.025478 7.267753 4.301502 2.486962 0.000000 16 H 4.735013 6.266647 4.962906 4.302150 2.487085 17 H 2.643389 4.025606 4.292246 4.963295 4.307784 16 17 16 H 0.000000 17 H 2.488423 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601376 0.598990 -0.169352 2 6 0 2.583466 -0.027887 0.738062 3 8 0 2.487561 -0.437232 -0.633833 4 6 0 0.146921 0.274662 -0.100851 5 6 0 -0.795823 1.308258 -0.045812 6 6 0 -2.157669 1.017178 0.052883 7 6 0 -2.589307 -0.310579 0.088027 8 6 0 -1.652174 -1.345918 0.021765 9 6 0 -0.291579 -1.055810 -0.072471 10 1 0 1.838458 1.593326 -0.551038 11 1 0 2.229140 -0.755966 1.467540 12 1 0 3.493254 0.508530 1.007205 13 1 0 -0.462916 2.342575 -0.079649 14 1 0 -2.880316 1.826736 0.096234 15 1 0 -3.648761 -0.537661 0.160249 16 1 0 -1.982838 -2.380370 0.038939 17 1 0 0.442226 -1.852680 -0.142324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3433834 1.1185117 0.9464352 Standard basis: 6-311++G(2df,p) (5D, 7F) There are 407 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 540 primitive gaussians, 407 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2886145562 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.601376 0.598990 -0.169352 2 C 2 1.9255 1.100 2.583466 -0.027887 0.738062 3 O 3 1.7500 1.100 2.487561 -0.437232 -0.633833 4 C 4 1.9255 1.100 0.146921 0.274662 -0.100851 5 C 5 1.9255 1.100 -0.795823 1.308258 -0.045812 6 C 6 1.9255 1.100 -2.157669 1.017178 0.052883 7 C 7 1.9255 1.100 -2.589307 -0.310579 0.088027 8 C 8 1.9255 1.100 -1.652174 -1.345918 0.021765 9 C 9 1.9255 1.100 -0.291579 -1.055810 -0.072471 10 H 10 1.4430 1.100 1.838458 1.593326 -0.551038 11 H 11 1.4430 1.100 2.229140 -0.755966 1.467540 12 H 12 1.4430 1.100 3.493254 0.508530 1.007205 13 H 13 1.4430 1.100 -0.462916 2.342575 -0.079649 14 H 14 1.4430 1.100 -2.880316 1.826736 0.096234 15 H 15 1.4430 1.100 -3.648761 -0.537661 0.160249 16 H 16 1.4430 1.100 -1.982838 -2.380370 0.038939 17 H 17 1.4430 1.100 0.442226 -1.852680 -0.142324 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 362 RedAO= T EigKep= 3.02D-06 NBF= 362 NBsUse= 361 1.00D-06 EigRej= 9.25D-07 NBFU= 361 ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1436. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 1434 1248. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1436. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1394 114. Error on total polarization charges = 0.01159 SCF Done: E(RCAM-B3LYP) = -384.767881985 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 361 NBasis= 362 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 361 NOA= 32 NOB= 32 NVA= 329 NVB= 329 **** Warning!!: The largest alpha MO coefficient is 0.13804746D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1436. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 1434 1248. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1436. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1394 114. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 6. LinEq1: Iter= 0 NonCon= 6 RMS=7.64D-02 Max=2.13D+00 NDo= 6 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=9.13D-03 Max=3.18D-01 NDo= 6 LinEq1: Iter= 2 NonCon= 6 RMS=8.71D-03 Max=6.33D-01 NDo= 6 LinEq1: Iter= 3 NonCon= 6 RMS=2.76D-03 Max=1.09D-01 NDo= 6 LinEq1: Iter= 4 NonCon= 6 RMS=1.55D-03 Max=4.84D-02 NDo= 6 LinEq1: Iter= 5 NonCon= 6 RMS=9.55D-04 Max=3.26D-02 NDo= 6 LinEq1: Iter= 6 NonCon= 6 RMS=4.71D-04 Max=2.42D-02 NDo= 6 LinEq1: Iter= 7 NonCon= 6 RMS=2.79D-04 Max=1.05D-02 NDo= 6 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-04 Max=6.27D-03 NDo= 6 LinEq1: Iter= 9 NonCon= 6 RMS=4.11D-05 Max=2.00D-03 NDo= 6 LinEq1: Iter= 10 NonCon= 6 RMS=2.38D-05 Max=9.42D-04 NDo= 6 LinEq1: Iter= 11 NonCon= 6 RMS=1.02D-05 Max=6.92D-04 NDo= 6 LinEq1: Iter= 12 NonCon= 6 RMS=5.04D-06 Max=3.01D-04 NDo= 6 LinEq1: Iter= 13 NonCon= 6 RMS=3.26D-06 Max=2.33D-04 NDo= 6 LinEq1: Iter= 14 NonCon= 6 RMS=1.12D-06 Max=4.79D-05 NDo= 6 LinEq1: Iter= 15 NonCon= 6 RMS=4.98D-07 Max=1.10D-05 NDo= 6 LinEq1: Iter= 16 NonCon= 6 RMS=2.44D-07 Max=1.38D-05 NDo= 6 LinEq1: Iter= 17 NonCon= 6 RMS=9.35D-08 Max=3.34D-06 NDo= 6 LinEq1: Iter= 18 NonCon= 6 RMS=4.39D-08 Max=1.72D-06 NDo= 6 LinEq1: Iter= 19 NonCon= 4 RMS=1.71D-08 Max=6.29D-07 NDo= 6 LinEq1: Iter= 20 NonCon= 2 RMS=6.29D-09 Max=2.10D-07 NDo= 4 LinEq1: Iter= 21 NonCon= 0 RMS=3.04D-09 Max=8.44D-08 NDo= 2 Linear equations converged to 1.000D-08 1.000D-07 after 21 iterations. Dipole-magnetic dipole polarizability for W= 0.077357: 1 2 3 1 -0.493920D+00 0.385189D+01 -0.210132D+01 2 0.117912D+02 -0.351857D+01 -0.357801D+01 3 0.182360D+02 0.619148D+02 0.372901D+01 w= 0.077357 a.u., Optical Rotation Beta= 0.0945 au. Molar Mass = 120.1506 grams/mole, [Alpha] ( 5890.0 A) = 30.43 deg. Dipole-magnetic dipole polarizability for W= 0.124831: 1 2 3 1 -0.105972D+01 0.373277D+01 -0.215768D+01 2 0.142762D+02 -0.349774D+01 -0.527794D+01 3 0.224989D+02 0.743714D+02 0.421746D+01 w= 0.124831 a.u., Optical Rotation Beta= 0.1133 au. Molar Mass = 120.1506 grams/mole, [Alpha] ( 3650.0 A) = 95.04 deg. End of Minotr F.D. properties on file 721 Mask= 2 NFrqRd= 2 NDeriv= 1 ND12= 1 LenFil= 22: Frequencies= 0.077357 0.124831 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 -0.493920D+00 0.385189D+01 -0.210132D+01 2 0.117912D+02 -0.351857D+01 -0.357801D+01 3 0.182360D+02 0.619148D+02 0.372901D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 -0.105972D+01 0.373277D+01 -0.215768D+01 2 0.142762D+02 -0.349774D+01 -0.527794D+01 3 0.224989D+02 0.743714D+02 0.421746D+01 End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22069 -10.31206 -10.30234 -10.26517 -10.25522 Alpha occ. eigenvalues -- -10.25429 -10.25405 -10.25264 -10.25242 -1.16457 Alpha occ. eigenvalues -- -0.94896 -0.85317 -0.83419 -0.76223 -0.72783 Alpha occ. eigenvalues -- -0.69073 -0.66051 -0.60729 -0.57982 -0.54937 Alpha occ. eigenvalues -- -0.52409 -0.52131 -0.49432 -0.47427 -0.46259 Alpha occ. eigenvalues -- -0.45327 -0.41892 -0.41198 -0.39748 -0.35811 Alpha occ. eigenvalues -- -0.31839 -0.30528 Alpha virt. eigenvalues -- 0.01575 0.01744 0.02175 0.02808 0.03010 Alpha virt. eigenvalues -- 0.04243 0.04663 0.04880 0.06623 0.07774 Alpha virt. eigenvalues -- 0.08359 0.08575 0.09395 0.11149 0.11663 Alpha virt. eigenvalues -- 0.12222 0.13091 0.13961 0.14026 0.14346 Alpha virt. eigenvalues -- 0.14741 0.14790 0.15277 0.15651 0.15939 Alpha virt. eigenvalues -- 0.16466 0.17039 0.17698 0.18314 0.18705 Alpha virt. eigenvalues -- 0.19163 0.19524 0.20524 0.20848 0.21384 Alpha virt. eigenvalues -- 0.21685 0.22497 0.23579 0.24546 0.24852 Alpha virt. eigenvalues -- 0.25540 0.26645 0.27561 0.27762 0.29245 Alpha virt. eigenvalues -- 0.30089 0.30830 0.31433 0.31583 0.33003 Alpha virt. eigenvalues -- 0.33223 0.34040 0.34818 0.35145 0.36861 Alpha virt. eigenvalues -- 0.38157 0.39181 0.39683 0.40715 0.42478 Alpha virt. eigenvalues -- 0.43864 0.46628 0.50215 0.51779 0.53855 Alpha virt. eigenvalues -- 0.54598 0.56444 0.56963 0.58193 0.58336 Alpha virt. eigenvalues -- 0.58579 0.58774 0.59601 0.60054 0.61291 Alpha virt. eigenvalues -- 0.62083 0.63621 0.65363 0.66475 0.66536 Alpha virt. eigenvalues -- 0.68314 0.68621 0.68809 0.70287 0.70792 Alpha virt. eigenvalues -- 0.71162 0.72474 0.73510 0.74603 0.75837 Alpha virt. eigenvalues -- 0.76870 0.78239 0.78717 0.81282 0.82508 Alpha virt. eigenvalues -- 0.85400 0.85767 0.86352 0.87474 0.88184 Alpha virt. eigenvalues -- 0.88314 0.89595 0.90187 0.91386 0.92257 Alpha virt. eigenvalues -- 0.93470 0.94387 1.00524 1.01832 1.03711 Alpha virt. eigenvalues -- 1.06912 1.08467 1.11044 1.12655 1.14825 Alpha virt. eigenvalues -- 1.16365 1.17907 1.19803 1.20935 1.22720 Alpha virt. eigenvalues -- 1.24406 1.27871 1.30074 1.30590 1.31315 Alpha virt. eigenvalues -- 1.32889 1.35844 1.37845 1.38619 1.39518 Alpha virt. eigenvalues -- 1.39893 1.41742 1.43771 1.45858 1.47708 Alpha virt. eigenvalues -- 1.51877 1.53755 1.54294 1.54956 1.60402 Alpha virt. eigenvalues -- 1.61863 1.62436 1.66801 1.67256 1.69357 Alpha virt. eigenvalues -- 1.72002 1.72684 1.76798 1.80145 1.83322 Alpha virt. eigenvalues -- 1.84246 1.87335 1.91354 1.95713 1.98909 Alpha virt. eigenvalues -- 2.02184 2.04978 2.14164 2.18675 2.21091 Alpha virt. eigenvalues -- 2.23398 2.24429 2.29147 2.30826 2.33041 Alpha virt. eigenvalues -- 2.36824 2.37963 2.39160 2.41016 2.49416 Alpha virt. eigenvalues -- 2.50704 2.52048 2.55447 2.56709 2.57982 Alpha virt. eigenvalues -- 2.61955 2.63055 2.63663 2.64266 2.64509 Alpha virt. eigenvalues -- 2.66738 2.68777 2.70392 2.71131 2.73701 Alpha virt. eigenvalues -- 2.76279 2.78747 2.80321 2.81060 2.82137 Alpha virt. eigenvalues -- 2.84406 2.85237 2.86514 2.86834 2.88829 Alpha virt. eigenvalues -- 2.90919 2.91637 2.92226 2.92673 2.93672 Alpha virt. eigenvalues -- 2.94818 2.97899 2.98459 2.98801 3.00140 Alpha virt. eigenvalues -- 3.02112 3.02707 3.03689 3.05928 3.06966 Alpha virt. eigenvalues -- 3.09787 3.14436 3.17814 3.18806 3.20196 Alpha virt. eigenvalues -- 3.21372 3.23265 3.25910 3.26383 3.28006 Alpha virt. eigenvalues -- 3.30630 3.32105 3.34069 3.35674 3.37146 Alpha virt. eigenvalues -- 3.38658 3.39170 3.41149 3.42851 3.43982 Alpha virt. eigenvalues -- 3.45399 3.46733 3.48325 3.49767 3.51497 Alpha virt. eigenvalues -- 3.52825 3.53457 3.54448 3.56168 3.57479 Alpha virt. eigenvalues -- 3.59008 3.60871 3.61864 3.62198 3.65306 Alpha virt. eigenvalues -- 3.65954 3.66831 3.69519 3.72683 3.75352 Alpha virt. eigenvalues -- 3.75920 3.77915 3.79597 3.81692 3.82815 Alpha virt. eigenvalues -- 3.85731 3.85875 3.90115 3.90649 3.93253 Alpha virt. eigenvalues -- 3.95472 3.97687 3.97921 4.02282 4.04704 Alpha virt. eigenvalues -- 4.09627 4.12923 4.18294 4.21527 4.22731 Alpha virt. eigenvalues -- 4.24611 4.30406 4.32572 4.35076 4.35374 Alpha virt. eigenvalues -- 4.40157 4.43350 4.49665 4.50443 4.52737 Alpha virt. eigenvalues -- 4.54331 4.54727 4.57818 4.59048 4.60284 Alpha virt. eigenvalues -- 4.62193 4.68593 4.73179 4.76241 4.77715 Alpha virt. eigenvalues -- 4.86738 4.97140 4.99901 5.04368 5.14163 Alpha virt. eigenvalues -- 5.18564 5.22368 5.25180 5.27366 5.29336 Alpha virt. eigenvalues -- 5.32548 5.37188 5.37449 5.43574 5.50876 Alpha virt. eigenvalues -- 5.52284 5.57594 5.67410 5.72707 5.77833 Alpha virt. eigenvalues -- 5.86058 5.99374 6.43570 6.47883 6.58428 Alpha virt. eigenvalues -- 7.11347 7.16739 7.36863 7.66145 7.76203 Alpha virt. eigenvalues -- 23.96102 24.42326 24.43702 24.47694 24.53983 Alpha virt. eigenvalues -- 24.69915 24.72736 25.06118 50.10505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.106485 -0.602055 0.239759 -1.665803 0.437394 0.019858 2 C -0.602055 6.050700 0.091633 0.037931 -0.068669 0.004491 3 O 0.239759 0.091633 8.103430 -0.128249 0.089765 -0.004268 4 C -1.665803 0.037931 -0.128249 8.142835 -0.662653 -0.243678 5 C 0.437394 -0.068669 0.089765 -0.662653 8.138969 0.368991 6 C 0.019858 0.004491 -0.004268 -0.243678 0.368991 5.381701 7 C -0.011285 0.019744 -0.000237 -0.087399 -0.381030 0.521021 8 C 0.024074 0.013723 0.088334 -0.646924 0.707044 -0.190777 9 C -0.957374 0.131382 -0.129035 0.710188 -2.270632 0.139311 10 H 0.411716 0.004505 -0.040675 -0.123950 -0.041689 -0.005167 11 H 0.011881 0.355985 -0.041865 0.028820 0.019552 0.004970 12 H -0.008346 0.378093 -0.040053 -0.018517 -0.014541 -0.003799 13 H -0.018310 -0.006727 0.000943 -0.066913 0.438884 -0.053090 14 H 0.008743 -0.000084 0.000178 0.000686 -0.045809 0.416012 15 H -0.004283 -0.000452 -0.000113 0.036838 -0.003317 -0.070545 16 H 0.006507 -0.002880 0.000850 0.009862 0.032783 -0.000250 17 H -0.016327 0.008129 0.005570 -0.098949 -0.029521 0.023223 7 8 9 10 11 12 1 C -0.011285 0.024074 -0.957374 0.411716 0.011881 -0.008346 2 C 0.019744 0.013723 0.131382 0.004505 0.355985 0.378093 3 O -0.000237 0.088334 -0.129035 -0.040675 -0.041865 -0.040053 4 C -0.087399 -0.646924 0.710188 -0.123950 0.028820 -0.018517 5 C -0.381030 0.707044 -2.270632 -0.041689 0.019552 -0.014541 6 C 0.521021 -0.190777 0.139311 -0.005167 0.004970 -0.003799 7 C 5.446491 0.472072 -0.105910 -0.000580 0.000247 -0.000832 8 C 0.472072 6.043451 -0.441629 -0.003877 -0.015234 0.011082 9 C -0.105910 -0.441629 8.496035 0.040734 -0.017496 0.035038 10 H -0.000580 -0.003877 0.040734 0.538531 -0.001469 -0.002121 11 H 0.000247 -0.015234 -0.017496 -0.001469 0.526267 -0.040020 12 H -0.000832 0.011082 0.035038 -0.002121 -0.040020 0.534293 13 H 0.010257 0.025230 -0.004909 0.006988 -0.000008 0.000475 14 H -0.066152 0.006929 0.008133 0.000031 -0.000069 0.000105 15 H 0.439405 -0.070524 0.001408 -0.000122 0.000008 -0.000018 16 H -0.062743 0.437029 -0.091497 -0.000060 0.000171 0.000113 17 H 0.011293 -0.052533 0.468495 0.002638 -0.005131 0.001678 13 14 15 16 17 1 C -0.018310 0.008743 -0.004283 0.006507 -0.016327 2 C -0.006727 -0.000084 -0.000452 -0.002880 0.008129 3 O 0.000943 0.000178 -0.000113 0.000850 0.005570 4 C -0.066913 0.000686 0.036838 0.009862 -0.098949 5 C 0.438884 -0.045809 -0.003317 0.032783 -0.029521 6 C -0.053090 0.416012 -0.070545 -0.000250 0.023223 7 C 0.010257 -0.066152 0.439405 -0.062743 0.011293 8 C 0.025230 0.006929 -0.070524 0.437029 -0.052533 9 C -0.004909 0.008133 0.001408 -0.091497 0.468495 10 H 0.006988 0.000031 -0.000122 -0.000060 0.002638 11 H -0.000008 -0.000069 0.000008 0.000171 -0.005131 12 H 0.000475 0.000105 -0.000018 0.000113 0.001678 13 H 0.505379 -0.012887 -0.000664 0.001648 -0.001873 14 H -0.012887 0.502979 -0.010218 -0.001218 0.001668 15 H -0.000664 -0.010218 0.505347 -0.009547 -0.001257 16 H 0.001648 -0.001218 -0.009547 0.501356 -0.011797 17 H -0.001873 0.001668 -0.001257 -0.011797 0.488501 Mulliken charges: 1 1 C 0.017365 2 C -0.415449 3 O -0.235968 4 C 0.775874 5 C -0.715522 6 C -0.308005 7 C -0.204362 8 C -0.407473 9 C -0.012242 10 H 0.214567 11 H 0.173389 12 H 0.167368 13 H 0.175574 14 H 0.190971 15 H 0.188051 16 H 0.189673 17 H 0.206191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231931 2 C -0.074692 3 O -0.235968 4 C 0.775874 5 C -0.539948 6 C -0.117034 7 C -0.016311 8 C -0.217800 9 C 0.193949 Electronic spatial extent (au): = 1226.3332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7711 Y= 1.3165 Z= 1.8260 Tot= 2.3795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1575 YY= -47.7586 ZZ= -57.2135 XY= 3.3460 XZ= 4.9831 YZ= -1.7468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5524 YY= 3.9513 ZZ= -5.5036 XY= 3.3460 XZ= 4.9831 YZ= -1.7468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.6353 YYY= 0.6420 ZZZ= 0.3892 XYY= -0.5277 XXY= 8.6431 XXZ= 17.1417 XZZ= 9.5845 YZZ= -0.1856 YYZ= -0.7564 XYZ= -3.4657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1136.9412 YYYY= -315.7846 ZZZZ= -113.0632 XXXY= 23.5119 XXXZ= 38.1890 YYYX= 1.4341 YYYZ= -2.2908 ZZZX= 2.4987 ZZZY= -1.4740 XXYY= -241.0874 XXZZ= -236.2249 YYZZ= -83.1630 XXYZ= -6.0953 YYXZ= -1.9537 ZZXY= -0.2181 N-N= 4.052886145562D+02 E-N=-1.706489925770D+03 KE= 3.831342295363D+02 AllDun F.D. properties on file 20721 Mask= 2 NFrqRd= 2 NDeriv= 1 ND12= 1 LenFil= 22: Frequencies= 0.077357 0.124831 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 -0.493920D+00 -0.385189D+01 0.210132D+01 2 -0.117912D+02 -0.351857D+01 -0.357801D+01 3 -0.182360D+02 0.619148D+02 0.372901D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 -0.105973D+01 -0.373277D+01 0.215768D+01 2 -0.142762D+02 -0.349774D+01 -0.527794D+01 3 -0.224989D+02 0.743714D+02 0.421746D+01 1\1\GINC-CX1-29-18-2\SP\RCAM-B3LYP\6-311++G(2df,p)\C8H8O1\SCAN-USER-1\ 02-Dec-2013\0\\# CAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cpcm,sol vent=chloroform) CPHF=RdFreq\\NMR_S_Styrene\\0,1\C,0,1.601376,-0.59899 ,0.169352\C,0,2.583466,0.027887,-0.738062\O,0,2.487561,0.437232,0.6338 33\C,0,0.146921,-0.274662,0.100851\C,0,-0.795823,-1.308258,0.045812\C, 0,-2.157669,-1.017178,-0.052883\C,0,-2.589307,0.310579,-0.088027\C,0,- 1.652174,1.345918,-0.021765\C,0,-0.291579,1.05581,0.072471\H,0,1.83845 8,-1.593326,0.551038\H,0,2.22914,0.755966,-1.46754\H,0,3.493254,-0.508 53,-1.007205\H,0,-0.462916,-2.342575,0.079649\H,0,-2.880316,-1.826736, -0.096234\H,0,-3.648761,0.537661,-0.160249\H,0,-1.982838,2.38037,-0.03 8939\H,0,0.442226,1.85268,0.142324\\Version=ES64L-G09RevD.01\State=1-A \HF=-384.767882\RMSD=6.696e-09\Dipole=-0.3033828,-0.5179486,-0.7184181 \Quadrupole=1.1541481,2.9376721,-4.0918201,-2.4876832,-3.7048326,-1.29 86699\PG=C01 [X(C8H8O1)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 3 hours 9 minutes 32.8 seconds. File lengths (MBytes): RWF= 236 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 2 14:52:29 2013.