Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1256. 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: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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; ----------------------------- OR R styrene through gaussian ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.65217 1.34592 -0.02176 C 2.58931 0.31059 -0.08802 C 2.15767 -1.01717 -0.05288 C 0.79583 -1.30826 0.0458 C -0.14692 -0.27467 0.10084 C 0.29158 1.05581 0.07247 C -1.60138 -0.599 0.16933 C -2.58347 0.02792 -0.73806 O -2.48756 0.4372 0.63386 H 1.98283 2.38037 -0.03893 H 3.64876 0.53767 -0.16023 H 2.88032 -1.82673 -0.09623 H 0.46292 -2.34258 0.07963 H -0.44223 1.85267 0.14231 H -1.83846 -1.59335 0.55097 H -3.49325 -0.50849 -1.00722 H -2.22914 0.75603 -1.4675 Using perturbation frequencies: 0.077357 0.124831 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652170 1.345920 -0.021759 2 6 0 2.589307 0.310585 -0.088019 3 6 0 2.157673 -1.017175 -0.052879 4 6 0 0.795827 -1.308260 0.045802 5 6 0 -0.146921 -0.274666 0.100837 6 6 0 0.291576 1.055807 0.072466 7 6 0 -1.601375 -0.598997 0.169330 8 6 0 -2.583466 0.027919 -0.738056 9 8 0 -2.487561 0.437200 0.633858 10 1 0 1.982830 2.380374 -0.038927 11 1 0 3.648761 0.537671 -0.160232 12 1 0 2.880324 -1.826730 -0.096226 13 1 0 0.462924 -2.342578 0.079630 14 1 0 -0.442233 1.852674 0.142315 15 1 0 -1.838456 -1.593353 0.550969 16 1 0 -3.493255 -0.508487 -1.007220 17 1 0 -2.229142 0.756034 -1.467499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398047 0.000000 3 C 2.416758 1.396599 0.000000 4 C 2.789724 2.419739 1.396099 0.000000 5 C 2.424471 2.804484 2.426128 1.400042 0.000000 6 C 1.394367 2.420884 2.792003 2.417393 1.401158 7 C 3.795362 4.295974 3.788759 2.502976 1.491750 8 C 4.493420 5.221114 4.903069 3.717449 2.594620 9 O 4.288704 5.129496 4.915792 3.764715 2.503889 10 H 1.086151 2.157371 3.402073 3.875844 3.406554 11 H 2.158430 1.085921 2.156945 3.404283 3.890405 12 H 3.402883 2.157052 1.086040 2.152698 3.407630 13 H 3.876803 3.404246 2.155557 1.087099 2.156066 14 H 2.161074 3.409007 3.877324 3.396117 2.148141 15 H 4.599110 4.861931 4.082359 2.697391 2.191539 16 H 5.557459 6.205914 5.753478 4.488286 3.532762 17 H 4.183624 5.031783 4.938579 3.962553 2.803153 6 7 8 9 10 6 C 0.000000 7 C 2.516153 0.000000 8 C 3.159013 1.476779 0.000000 9 O 2.901971 1.440422 1.434871 0.000000 10 H 2.151099 4.665464 5.184003 4.920667 0.000000 11 H 3.404894 5.381873 6.279680 6.188306 2.487086 12 H 3.878027 4.654404 5.805572 5.871336 4.302151 13 H 3.402709 2.703600 3.945676 4.091417 4.962907 14 H 1.085519 2.712017 2.947824 2.535459 2.488422 15 H 3.432790 1.091146 2.201170 2.133390 5.544430 16 H 4.235290 2.229724 1.089906 2.144500 6.266627 17 H 2.969070 2.215718 1.089855 2.141060 4.734977 11 12 13 14 15 11 H 0.000000 12 H 2.486963 0.000000 13 H 4.301503 2.478073 0.000000 14 H 4.307784 4.963295 4.292247 0.000000 15 H 5.929301 4.768669 2.465734 3.740527 0.000000 16 H 7.267752 6.571923 4.494050 4.025574 2.518580 17 H 6.025477 5.887079 4.386596 2.643324 3.121933 16 17 16 H 0.000000 17 H 1.846307 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 1.652170 -1.345920 0.021759 2 6 0 2.589307 -0.310585 0.088019 3 6 0 2.157673 1.017175 0.052879 4 6 0 0.795827 1.308260 -0.045802 5 6 0 -0.146921 0.274666 -0.100837 6 6 0 0.291576 -1.055807 -0.072466 7 6 0 -1.601375 0.598997 -0.169330 8 6 0 -2.583466 -0.027919 0.738056 9 8 0 -2.487561 -0.437200 -0.633858 10 1 0 1.982830 -2.380374 0.038927 11 1 0 3.648761 -0.537671 0.160232 12 1 0 2.880324 1.826730 0.096226 13 1 0 0.462924 2.342578 -0.079630 14 1 0 -0.442233 -1.852674 -0.142315 15 1 0 -1.838456 1.593353 -0.550969 16 1 0 -3.493255 0.508487 1.007220 17 1 0 -2.229142 -0.756034 1.467499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3433873 1.1185112 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 405.2886361198 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 1.652170 -1.345920 0.021759 2 C 2 1.9255 1.100 2.589307 -0.310585 0.088019 3 C 3 1.9255 1.100 2.157673 1.017175 0.052879 4 C 4 1.9255 1.100 0.795827 1.308260 -0.045802 5 C 5 1.9255 1.100 -0.146921 0.274666 -0.100837 6 C 6 1.9255 1.100 0.291576 -1.055807 -0.072466 7 C 7 1.9255 1.100 -1.601375 0.598997 -0.169330 8 C 8 1.9255 1.100 -2.583466 -0.027919 0.738056 9 O 9 1.7500 1.100 -2.487561 -0.437200 -0.633858 10 H 10 1.4430 1.100 1.982830 -2.380374 0.038927 11 H 11 1.4430 1.100 3.648761 -0.537671 0.160232 12 H 12 1.4430 1.100 2.880324 1.826730 0.096226 13 H 13 1.4430 1.100 0.462924 2.342578 -0.079630 14 H 14 1.4430 1.100 -0.442233 -1.852674 -0.142315 15 H 15 1.4430 1.100 -1.838456 1.593353 -0.550969 16 H 16 1.4430 1.100 -3.493255 0.508487 1.007220 17 H 17 1.4430 1.100 -2.229142 -0.756034 1.467499 ------------------------------------------------------------------------------ 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 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 781 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 654 201. Error on total polarization charges = 0.01159 SCF Done: E(RCAM-B3LYP) = -384.767882022 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 0.13805377D+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 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 781 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 654 201. 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=2.43D-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=3.03D-09 Max=8.43D-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 0.493797D+00 0.385210D+01 -0.210110D+01 2 0.117899D+02 0.351888D+01 0.357840D+01 3 0.182366D+02 -0.619146D+02 -0.372935D+01 w= 0.077357 a.u., Optical Rotation Beta= -0.0944 au. Molar Mass = 120.1506 grams/mole, [Alpha] ( 5890.0 A) = -30.41 deg. Dipole-magnetic dipole polarizability for W= 0.124831: 1 2 3 1 0.105957D+01 0.373301D+01 -0.215745D+01 2 0.142748D+02 0.349807D+01 0.527836D+01 3 0.224997D+02 -0.743712D+02 -0.421784D+01 w= 0.124831 a.u., Optical Rotation Beta= -0.1133 au. Molar Mass = 120.1506 grams/mole, [Alpha] ( 3650.0 A) = -94.98 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 0.493797D+00 0.385210D+01 -0.210110D+01 2 0.117899D+02 0.351888D+01 0.357840D+01 3 0.182366D+02 -0.619146D+02 -0.372935D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 0.105957D+01 0.373301D+01 -0.215745D+01 2 0.142748D+02 0.349807D+01 0.527836D+01 3 0.224997D+02 -0.743712D+02 -0.421784D+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 -- 0.04244 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 0.17697 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 -- 0.25539 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 0.34819 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 0.65362 0.66475 0.66536 Alpha virt. eigenvalues -- 0.68315 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 0.87475 0.88184 Alpha virt. eigenvalues -- 0.88314 0.89595 0.90187 0.91387 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 1.14826 Alpha virt. eigenvalues -- 1.16365 1.17907 1.19802 1.20935 1.22720 Alpha virt. eigenvalues -- 1.24405 1.27871 1.30073 1.30590 1.31315 Alpha virt. eigenvalues -- 1.32889 1.35844 1.37845 1.38618 1.39518 Alpha virt. eigenvalues -- 1.39893 1.41742 1.43771 1.45858 1.47708 Alpha virt. eigenvalues -- 1.51876 1.53755 1.54294 1.54956 1.60402 Alpha virt. eigenvalues -- 1.61863 1.62436 1.66801 1.67256 1.69356 Alpha virt. eigenvalues -- 1.72002 1.72684 1.76798 1.80145 1.83322 Alpha virt. eigenvalues -- 1.84247 1.87335 1.91354 1.95712 1.98908 Alpha virt. eigenvalues -- 2.02185 2.04978 2.14164 2.18675 2.21090 Alpha virt. eigenvalues -- 2.23397 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 2.68778 2.70392 2.71132 2.73702 Alpha virt. eigenvalues -- 2.76279 2.78746 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 3.05929 3.06965 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 -- 3.95473 3.97687 3.97921 4.02282 4.04704 Alpha virt. eigenvalues -- 4.09627 4.12923 4.18294 4.21527 4.22730 Alpha virt. eigenvalues -- 4.24611 4.30407 4.32572 4.35076 4.35374 Alpha virt. eigenvalues -- 4.40157 4.43350 4.49664 4.50442 4.52737 Alpha virt. eigenvalues -- 4.54331 4.54727 4.57818 4.59048 4.60283 Alpha virt. eigenvalues -- 4.62193 4.68593 4.73179 4.76241 4.77715 Alpha virt. eigenvalues -- 4.86738 4.97139 4.99901 5.04368 5.14163 Alpha virt. eigenvalues -- 5.18564 5.22368 5.25180 5.27366 5.29337 Alpha virt. eigenvalues -- 5.32548 5.37188 5.37449 5.43574 5.50875 Alpha virt. eigenvalues -- 5.52284 5.57594 5.67410 5.72707 5.77833 Alpha virt. eigenvalues -- 5.86059 5.99374 6.43571 6.47883 6.58429 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 50.10506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.043474 0.472081 -0.190780 0.707045 -0.646925 -0.441639 2 C 0.472081 5.446493 0.521019 -0.381037 -0.087410 -0.105898 3 C -0.190780 0.521019 5.381715 0.368992 -0.243693 0.139295 4 C 0.707045 -0.381037 0.368992 8.138926 -0.662642 -2.270630 5 C -0.646925 -0.087410 -0.243693 -0.662642 8.142868 0.710211 6 C -0.441639 -0.105898 0.139295 -2.270630 0.710211 8.496061 7 C 0.024063 -0.011291 0.019880 0.437471 -1.665861 -0.957465 8 C 0.013727 0.019743 0.004487 -0.068706 0.037940 0.131427 9 O 0.088335 -0.000236 -0.004268 0.089761 -0.128260 -0.129023 10 H 0.437027 -0.062743 -0.000251 0.032783 0.009864 -0.091497 11 H -0.070523 0.439405 -0.070545 -0.003316 0.036838 0.001409 12 H 0.006928 -0.066152 0.416014 -0.045812 0.000687 0.008133 13 H 0.025231 0.010257 -0.053092 0.438882 -0.066908 -0.004907 14 H -0.052533 0.011294 0.023223 -0.029525 -0.098953 0.468503 15 H -0.003877 -0.000580 -0.005166 -0.041682 -0.123957 0.040731 16 H 0.011082 -0.000832 -0.003799 -0.014542 -0.018516 0.035040 17 H -0.015233 0.000246 0.004971 0.019558 0.028822 -0.017504 7 8 9 10 11 12 1 C 0.024063 0.013727 0.088335 0.437027 -0.070523 0.006928 2 C -0.011291 0.019743 -0.000236 -0.062743 0.439405 -0.066152 3 C 0.019880 0.004487 -0.004268 -0.000251 -0.070545 0.416014 4 C 0.437471 -0.068706 0.089761 0.032783 -0.003316 -0.045812 5 C -1.665861 0.037940 -0.128260 0.009864 0.036838 0.000687 6 C -0.957465 0.131427 -0.129023 -0.091497 0.001409 0.008133 7 C 8.106606 -0.602084 0.239760 0.006507 -0.004283 0.008744 8 C -0.602084 6.050702 0.091629 -0.002879 -0.000452 -0.000084 9 O 0.239760 0.091629 8.103434 0.000850 -0.000113 0.000178 10 H 0.006507 -0.002879 0.000850 0.501356 -0.009547 -0.001218 11 H -0.004283 -0.000452 -0.000113 -0.009547 0.505347 -0.010218 12 H 0.008744 -0.000084 0.000178 -0.001218 -0.010218 0.502979 13 H -0.018311 -0.006728 0.000943 0.001648 -0.000664 -0.012887 14 H -0.016327 0.008127 0.005571 -0.011798 -0.001256 0.001668 15 H 0.411712 0.004511 -0.040677 -0.000060 -0.000122 0.000031 16 H -0.008347 0.378093 -0.040052 0.000113 -0.000018 0.000105 17 H 0.011884 0.355987 -0.041865 0.000171 0.000008 -0.000069 13 14 15 16 17 1 C 0.025231 -0.052533 -0.003877 0.011082 -0.015233 2 C 0.010257 0.011294 -0.000580 -0.000832 0.000246 3 C -0.053092 0.023223 -0.005166 -0.003799 0.004971 4 C 0.438882 -0.029525 -0.041682 -0.014542 0.019558 5 C -0.066908 -0.098953 -0.123957 -0.018516 0.028822 6 C -0.004907 0.468503 0.040731 0.035040 -0.017504 7 C -0.018311 -0.016327 0.411712 -0.008347 0.011884 8 C -0.006728 0.008127 0.004511 0.378093 0.355987 9 O 0.000943 0.005571 -0.040677 -0.040052 -0.041865 10 H 0.001648 -0.011798 -0.000060 0.000113 0.000171 11 H -0.000664 -0.001256 -0.000122 -0.000018 0.000008 12 H -0.012887 0.001668 0.000031 0.000105 -0.000069 13 H 0.505380 -0.001872 0.006989 0.000475 -0.000008 14 H -0.001872 0.488504 0.002638 0.001679 -0.005132 15 H 0.006989 0.002638 0.538531 -0.002121 -0.001470 16 H 0.000475 0.001679 -0.002121 0.534290 -0.040019 17 H -0.000008 -0.005132 -0.001470 -0.040019 0.526266 Mulliken charges: 1 1 C -0.407483 2 C -0.204360 3 C -0.308001 4 C -0.715526 5 C 0.775896 6 C -0.012245 7 C 0.017342 8 C -0.415441 9 O -0.235966 10 H 0.189673 11 H 0.188052 12 H 0.190971 13 H 0.175572 14 H 0.206191 15 H 0.214568 16 H 0.167369 17 H 0.173388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.217811 2 C -0.016308 3 C -0.117030 4 C -0.539953 5 C 0.775896 6 C 0.193945 7 C 0.231911 8 C -0.074684 9 O -0.235966 Electronic spatial extent (au): = 1226.3333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7711 Y= 1.3164 Z= 1.8261 Tot= 2.3795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1575 YY= -47.7585 ZZ= -57.2138 XY= -3.3458 XZ= -4.9833 YZ= -1.7467 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5524 YY= 3.9514 ZZ= -5.5038 XY= -3.3458 XZ= -4.9833 YZ= -1.7467 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6354 YYY= 0.6420 ZZZ= 0.3891 XYY= 0.5274 XXY= 8.6424 XXZ= 17.1419 XZZ= -9.5841 YZZ= -0.1857 YYZ= -0.7563 XYZ= 3.4656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1136.9408 YYYY= -315.7841 ZZZZ= -113.0631 XXXY= -23.5099 XXXZ= -38.1906 YYYX= -1.4342 YYYZ= -2.2906 ZZZX= -2.4985 ZZZY= -1.4740 XXYY= -241.0869 XXZZ= -236.2258 YYZZ= -83.1630 XXYZ= -6.0951 YYXZ= 1.9535 ZZXY= 0.2183 N-N= 4.052886361198D+02 E-N=-1.706489962119D+03 KE= 3.831342282205D+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 0.493797D+00 -0.385210D+01 0.210110D+01 2 -0.117899D+02 0.351888D+01 0.357840D+01 3 -0.182366D+02 -0.619146D+02 -0.372935D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 0.105957D+01 -0.373301D+01 0.215745D+01 2 -0.142748D+02 0.349807D+01 0.527836D+01 3 -0.224997D+02 -0.743712D+02 -0.421784D+01 1|1| IMPERIAL COLLEGE-CHWS-111|SP|RCAM-B3LYP|6-311++G(2df,p)|C8H8O1|EF 111|18-Mar-2014|0||# CAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cpcm ,solvent=chloroform) CPHF=RdFreq||OR R styrene through gaussian||0,1|C ,0,1.65216985,1.34592009,-0.02175907|C,0,2.58930738,0.3105852,-0.08801 927|C,0,2.15767265,-1.01717462,-0.05287937|C,0,0.79582691,-1.30825959, 0.04580178|C,0,-0.14692108,-0.27466649,0.100837|C,0,0.29157578,1.05580 666,0.07246601|C,0,-1.60137547,-0.59899742,0.16932954|C,0,-2.58346641, 0.02791908,-0.73805567|O,0,-2.48756133,0.43719981,0.63385807|H,0,1.982 82981,2.3803737,-0.03892718|H,0,3.64876099,0.53767051,-0.16023214|H,0, 2.88032352,-1.82673006,-0.09622587|H,0,0.46292388,-2.34257812,0.079630 41|H,0,-0.44223288,1.85267423,0.14231477|H,0,-1.8384556,-1.5933531,0.5 5096863|H,0,-3.49325468,-0.50848716,-1.00721992|H,0,-2.22914203,0.7560 3402,-1.46749892||Version=EM64W-G09RevD.01|State=1-A|HF=-384.767882|RM SD=6.692e-009|Dipole=0.3033867,-0.5179123,-0.7184416|Quadrupole=1.1541 758,2.9377966,-4.0919723,2.4874902,3.7049945,-1.2986332|PG=C01 [X(C8H8 O1)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 1 hours 6 minutes 19.0 seconds. File lengths (MBytes): RWF= 236 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 17:06:06 2014.