Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4336. 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-Nov-2013 ****************************************** %chk=D:\3rdyearlab\Aromaticity\Benzene\symm_freq_benzene.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- Benzene_symm_freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.39621 0. C 1.20916 0.69811 0. C 1.20916 -0.69811 0. C 0. -1.39621 0. C -1.20916 -0.69811 0. C -1.20916 0.69811 0. H 0. 2.48227 0. H 2.14971 1.24114 0. H 2.14971 -1.24114 0. H 0. -2.48227 0. H -2.14971 -1.24114 0. H -2.14971 1.24114 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396214 0.000000 2 6 0 1.209157 0.698107 0.000000 3 6 0 1.209157 -0.698107 0.000000 4 6 0 0.000000 -1.396214 0.000000 5 6 0 -1.209157 -0.698107 0.000000 6 6 0 -1.209157 0.698107 0.000000 7 1 0 0.000000 2.482270 0.000000 8 1 0 2.149709 1.241135 0.000000 9 1 0 2.149709 -1.241135 0.000000 10 1 0 0.000000 -2.482270 0.000000 11 1 0 -2.149709 -1.241135 0.000000 12 1 0 -2.149709 1.241135 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396214 0.000000 3 C 2.418314 1.396214 0.000000 4 C 2.792428 2.418314 1.396214 0.000000 5 C 2.418314 2.792428 2.418314 1.396214 0.000000 6 C 1.396214 2.418314 2.792428 2.418314 1.396214 7 H 1.086056 2.155295 3.402478 3.878484 3.402478 8 H 2.155295 1.086056 2.155295 3.402478 3.878484 9 H 3.402478 2.155295 1.086056 2.155295 3.402479 10 H 3.878484 3.402478 2.155295 1.086056 2.155295 11 H 3.402478 3.878484 3.402479 2.155295 1.086056 12 H 2.155295 3.402479 3.878484 3.402478 2.155295 6 7 8 9 10 6 C 0.000000 7 H 2.155295 0.000000 8 H 3.402479 2.482270 0.000000 9 H 3.878484 4.299418 2.482270 0.000000 10 H 3.402478 4.964540 4.299418 2.482270 0.000000 11 H 2.155295 4.299418 4.964540 4.299418 2.482270 12 H 1.086056 2.482270 4.299418 4.964540 4.299418 11 12 11 H 0.000000 12 H 2.482270 0.000000 Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H NOp 24 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.396214 0.000000 2 6 0 -1.209157 0.698107 0.000000 3 6 0 -1.209157 -0.698107 0.000000 4 6 0 0.000000 -1.396214 0.000000 5 6 0 1.209157 -0.698107 0.000000 6 6 0 1.209157 0.698107 0.000000 7 1 0 0.000000 2.482270 0.000000 8 1 0 -2.149709 1.241135 0.000000 9 1 0 -2.149709 -1.241135 0.000000 10 1 0 0.000000 -2.482270 0.000000 11 1 0 2.149709 -1.241135 0.000000 12 1 0 2.149709 1.241135 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6906586 5.6906586 2.8453293 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 26 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 9 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 26 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2633615335 Hartrees. NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.39D-04 NBF= 26 19 6 9 6 9 26 19 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 26 19 6 9 6 9 26 19 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (B2G) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (B1U) (A2G) (A2U) (A1G) (E2G) (E2G) (A1G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (B1U) (E2G) (E2G) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (B2U) (A1G) (A1G) (E1U) (E1U) (B1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (E1G) (E1G) (B2U) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=29961214. 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(RB3LYP) = -232.258213894 A.U. after 11 cycles NFock= 11 Conv=0.41D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10773802D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=29902410. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.31D-14 1.11D-08 XBig12= 8.69D+01 5.70D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.31D-14 1.11D-08 XBig12= 3.13D+01 1.97D+00. 9 vectors produced by pass 2 Test12= 2.31D-14 1.11D-08 XBig12= 1.60D+00 3.19D-01. 9 vectors produced by pass 3 Test12= 2.31D-14 1.11D-08 XBig12= 2.93D-02 3.91D-02. 9 vectors produced by pass 4 Test12= 2.31D-14 1.11D-08 XBig12= 2.52D-04 4.67D-03. 9 vectors produced by pass 5 Test12= 2.31D-14 1.11D-08 XBig12= 1.78D-06 3.69D-04. 8 vectors produced by pass 6 Test12= 2.31D-14 1.11D-08 XBig12= 8.05D-09 2.13D-05. 5 vectors produced by pass 7 Test12= 2.31D-14 1.11D-08 XBig12= 4.00D-11 1.76D-06. 3 vectors produced by pass 8 Test12= 2.31D-14 1.11D-08 XBig12= 3.44D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 1.12D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 54.98 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: Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U) (A2U) (E2G) (E2G) (E1G) (E1G) Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (B2G) (E2G) (E2G) (B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A2U) (B1U) (A1G) (A2G) (A1G) (E2G) (E2G) (E1G) (E1G) (E1U) (E1U) (E2U) (E2U) (B2G) (E2G) (E2G) (B1U) (E1U) (E1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (E1U) (E1U) (B1U) (B1G) (A2U) (E1G) (E1G) (E2U) (E2U) (E2G) (E2G) (A1G) (B2U) (A1G) (B1U) (E1U) (E1U) (E2G) (E2G) (E2U) (E2U) (B2G) (E1U) (E1U) (E1G) (E1G) (E2G) (E2G) (A2U) (B2U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A2G) (E2U) (E2U) (A1U) (B2G) (E2G) (E2G) (E1U) (E1U) (B1U) (A1G) (E1U) (E1U) (A2G) (E2G) (E2G) (B1U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18793 -10.18767 -10.18767 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18685 -0.84676 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51794 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41657 -0.35998 -0.33962 -0.33962 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09118 0.14517 0.14517 Alpha virt. eigenvalues -- 0.16189 0.18187 0.18187 0.19074 0.30072 Alpha virt. eigenvalues -- 0.30072 0.31820 0.31820 0.46727 0.52697 Alpha virt. eigenvalues -- 0.54832 0.55037 0.56113 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60124 0.60155 0.60155 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66713 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82631 0.84429 0.84429 0.92465 0.93700 Alpha virt. eigenvalues -- 0.93700 0.95844 1.07891 1.07891 1.12963 Alpha virt. eigenvalues -- 1.12963 1.20178 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42837 1.42837 1.43162 1.43162 Alpha virt. eigenvalues -- 1.75003 1.75782 1.81487 1.88211 1.92377 Alpha virt. eigenvalues -- 1.92377 1.96912 1.96912 1.97802 1.97802 Alpha virt. eigenvalues -- 2.02382 2.07416 2.07416 2.29652 2.29652 Alpha virt. eigenvalues -- 2.35668 2.35668 2.36699 2.41103 2.41497 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44331 2.49464 2.49464 Alpha virt. eigenvalues -- 2.52597 2.59336 2.60038 2.60038 2.65785 Alpha virt. eigenvalues -- 2.77196 2.81147 2.81147 3.04930 3.04930 Alpha virt. eigenvalues -- 3.19263 3.23530 3.24817 3.24817 3.39477 Alpha virt. eigenvalues -- 3.50925 3.50925 3.95288 4.13045 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803183 0.549521 -0.035800 -0.040520 -0.035800 0.549521 2 C 0.549521 4.803183 0.549521 -0.035800 -0.040520 -0.035800 3 C -0.035800 0.549521 4.803183 0.549521 -0.035800 -0.040520 4 C -0.040520 -0.035800 0.549521 4.803183 0.549521 -0.035800 5 C -0.035800 -0.040520 -0.035800 0.549521 4.803183 0.549521 6 C 0.549521 -0.035800 -0.040520 -0.035800 0.549521 4.803183 7 H 0.368563 -0.042251 0.004829 0.000600 0.004829 -0.042251 8 H -0.042251 0.368563 -0.042251 0.004829 0.000600 0.004829 9 H 0.004829 -0.042251 0.368563 -0.042251 0.004829 0.000600 10 H 0.000600 0.004829 -0.042251 0.368563 -0.042251 0.004829 11 H 0.004829 0.000600 0.004829 -0.042251 0.368563 -0.042251 12 H -0.042251 0.004829 0.000600 0.004829 -0.042251 0.368563 7 8 9 10 11 12 1 C 0.368563 -0.042251 0.004829 0.000600 0.004829 -0.042251 2 C -0.042251 0.368563 -0.042251 0.004829 0.000600 0.004829 3 C 0.004829 -0.042251 0.368563 -0.042251 0.004829 0.000600 4 C 0.000600 0.004829 -0.042251 0.368563 -0.042251 0.004829 5 C 0.004829 0.000600 0.004829 -0.042251 0.368563 -0.042251 6 C -0.042251 0.004829 0.000600 0.004829 -0.042251 0.368563 7 H 0.634530 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634530 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634530 -0.006454 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006454 0.634530 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634530 -0.006454 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006454 0.634530 Mulliken charges: 1 1 C -0.084424 2 C -0.084424 3 C -0.084424 4 C -0.084424 5 C -0.084424 6 C -0.084424 7 H 0.084424 8 H 0.084424 9 H 0.084424 10 H 0.084424 11 H 0.084424 12 H 0.084424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 APT charges: 1 1 C -0.015263 2 C -0.015256 3 C -0.015256 4 C -0.015263 5 C -0.015256 6 C -0.015256 7 H 0.015254 8 H 0.015254 9 H 0.015254 10 H 0.015254 11 H 0.015254 12 H 0.015254 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000009 2 C -0.000002 3 C -0.000002 4 C -0.000009 5 C -0.000002 6 C -0.000002 Electronic spatial extent (au): = 458.0808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4724 YY= -31.4724 ZZ= -38.5316 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3531 YY= 2.3531 ZZ= -4.7061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6798 YYYY= -270.6798 ZZZZ= -39.8994 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.2266 XXZZ= -60.4106 YYZZ= -60.4106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032633615335D+02 E-N=-9.438981003490D+02 KE= 2.299464081810D+02 Symmetry AG KE= 7.407546884241D+01 Symmetry B1G KE= 3.748029509765D+01 Symmetry B2G KE= 2.235134378854D+00 Symmetry B3G KE= 2.235134378854D+00 Symmetry AU KE= 3.227607218303D-16 Symmetry B1U KE= 1.864562380414D+00 Symmetry B2U KE= 7.177692623126D+01 Symmetry B3U KE= 4.027888687154D+01 Exact polarizability: 71.766 0.000 71.766 0.000 0.000 21.423 Approx polarizability: 119.409 0.000 119.409 0.000 0.000 32.010 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5530 -2.5530 -0.0089 -0.0042 -0.0041 10.3930 Low frequencies --- 413.9723 413.9723 621.1358 Diagonal vibrational polarizability: 0.2793027 0.2793257 4.1705488 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 E2U E2U E2G Frequencies -- 413.9723 413.9723 621.1358 Red. masses -- 2.9348 2.9348 6.0712 Frc consts -- 0.2963 0.2963 1.3801 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.21 0.14 0.14 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.00 0.30 -0.20 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 -0.21 -0.13 -0.22 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 0.21 -0.14 -0.14 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.00 -0.30 0.20 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.21 0.13 0.22 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 0.46 -0.21 0.14 0.00 8 1 0.00 0.00 0.52 0.00 0.00 -0.01 0.32 -0.15 0.00 9 1 0.00 0.00 -0.27 0.00 0.00 -0.45 -0.28 0.05 0.00 10 1 0.00 0.00 -0.25 0.00 0.00 0.46 0.21 -0.14 0.00 11 1 0.00 0.00 0.52 0.00 0.00 -0.01 -0.32 0.15 0.00 12 1 0.00 0.00 -0.27 0.00 0.00 -0.45 0.28 -0.05 0.00 4 5 6 E2G A2U B2G Frequencies -- 621.1358 692.1721 718.1095 Red. masses -- 6.0712 1.0848 3.8617 Frc consts -- 1.3801 0.3062 1.1733 IR Inten -- 0.0000 74.2486 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.33 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.12 0.11 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.29 0.06 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.06 -0.33 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.12 -0.11 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.29 -0.06 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.09 0.33 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.07 -0.22 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.18 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.09 -0.33 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.07 0.22 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.18 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 E1G E1G E2U Frequencies -- 863.5511 863.5511 973.2175 Red. masses -- 1.2475 1.2475 1.3609 Frc consts -- 0.5481 0.5481 0.7594 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.01 2 6 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.10 3 6 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.10 6 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.08 7 1 0.00 0.00 -0.07 0.00 0.00 0.57 0.00 0.00 -0.08 8 1 0.00 0.00 -0.53 0.00 0.00 0.22 0.00 0.00 0.53 9 1 0.00 0.00 -0.45 0.00 0.00 -0.35 0.00 0.00 -0.45 10 1 0.00 0.00 0.07 0.00 0.00 -0.57 0.00 0.00 -0.08 11 1 0.00 0.00 0.53 0.00 0.00 -0.22 0.00 0.00 0.53 12 1 0.00 0.00 0.45 0.00 0.00 0.35 0.00 0.00 -0.45 10 11 12 E2U B2G B1U Frequencies -- 973.2175 1011.9007 1017.9814 Red. masses -- 1.3609 1.2246 6.5557 Frc consts -- 0.7594 0.7388 4.0027 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.29 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.06 0.25 -0.15 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.06 -0.25 -0.15 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.29 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.06 0.25 -0.15 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.06 -0.25 -0.15 0.00 7 1 0.00 0.00 0.56 0.00 0.00 0.40 0.00 0.29 0.00 8 1 0.00 0.00 -0.21 0.00 0.00 -0.40 0.25 -0.14 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.25 -0.14 0.00 10 1 0.00 0.00 0.56 0.00 0.00 -0.40 0.00 0.29 0.00 11 1 0.00 0.00 -0.21 0.00 0.00 0.40 0.25 -0.14 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 -0.40 -0.25 -0.14 0.00 13 14 15 A1G E1U E1U Frequencies -- 1019.8851 1066.6581 1066.6581 Red. masses -- 6.0154 1.6848 1.6848 Frc consts -- 3.6865 1.1294 1.1294 IR Inten -- 0.0000 3.3875 3.3860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.28 0.00 0.00 0.12 0.00 -0.08 -0.01 0.00 2 6 0.24 -0.14 0.00 -0.08 -0.04 0.00 0.07 -0.08 0.00 3 6 0.24 0.14 0.00 0.09 -0.03 0.00 0.06 0.09 0.00 4 6 0.00 0.28 0.00 0.00 0.12 0.00 -0.08 -0.01 0.00 5 6 -0.24 0.14 0.00 -0.08 -0.04 0.00 0.07 -0.08 0.00 6 6 -0.24 -0.14 0.00 0.09 -0.03 0.00 0.06 0.09 0.00 7 1 0.00 -0.30 0.00 -0.03 0.13 0.00 -0.54 -0.01 0.00 8 1 0.26 -0.15 0.00 -0.29 -0.39 0.00 -0.03 -0.27 0.00 9 1 0.26 0.15 0.00 0.29 -0.36 0.00 -0.06 0.31 0.00 10 1 0.00 0.30 0.00 -0.03 0.13 0.00 -0.54 -0.01 0.00 11 1 -0.26 0.15 0.00 -0.29 -0.39 0.00 -0.03 -0.27 0.00 12 1 -0.26 -0.15 0.00 0.29 -0.36 0.00 -0.06 0.31 0.00 16 17 18 B2U E2G E2G Frequencies -- 1179.4139 1202.3998 1202.3998 Red. masses -- 1.0794 1.1341 1.1341 Frc consts -- 0.8847 0.9661 0.9661 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 2 6 -0.02 -0.03 0.00 0.03 0.05 0.00 -0.01 -0.02 0.00 3 6 -0.02 0.03 0.00 0.02 -0.04 0.00 0.02 -0.04 0.00 4 6 0.03 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 5 6 -0.02 -0.03 0.00 -0.03 -0.05 0.00 0.01 0.02 0.00 6 6 -0.02 0.03 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 7 1 0.41 0.00 0.00 -0.15 0.00 0.00 0.55 0.00 0.00 8 1 -0.20 -0.35 0.00 0.28 0.48 0.00 -0.07 -0.13 0.00 9 1 -0.20 0.35 0.00 0.20 -0.35 0.00 0.20 -0.35 0.00 10 1 0.41 0.00 0.00 0.15 0.00 0.00 -0.55 0.00 0.00 11 1 -0.20 -0.35 0.00 -0.28 -0.48 0.00 0.07 0.13 0.00 12 1 -0.20 0.35 0.00 -0.20 0.35 0.00 -0.20 0.35 0.00 19 20 21 B2U A2G E1U Frequencies -- 1356.0229 1380.5705 1524.6565 Red. masses -- 6.7038 1.2475 2.0373 Frc consts -- 7.2628 1.4010 2.7903 IR Inten -- 0.0000 0.0000 6.6368 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 -0.06 0.00 0.00 0.01 -0.09 0.00 2 6 -0.15 -0.25 0.00 -0.03 -0.05 0.00 0.10 0.09 0.00 3 6 -0.15 0.25 0.00 0.03 -0.05 0.00 -0.11 0.08 0.00 4 6 0.29 0.00 0.00 0.06 0.00 0.00 0.01 -0.09 0.00 5 6 -0.15 -0.25 0.00 0.03 0.05 0.00 0.10 0.09 0.00 6 6 -0.15 0.25 0.00 -0.03 0.05 0.00 -0.11 0.08 0.00 7 1 -0.28 0.00 0.00 0.40 0.00 0.00 -0.03 -0.12 0.00 8 1 0.14 0.25 0.00 0.20 0.35 0.00 -0.19 -0.44 0.00 9 1 0.14 -0.25 0.00 -0.20 0.35 0.00 0.17 -0.42 0.00 10 1 -0.28 0.00 0.00 -0.40 0.00 0.00 -0.03 -0.12 0.00 11 1 0.14 0.25 0.00 -0.20 -0.35 0.00 -0.19 -0.44 0.00 12 1 0.14 -0.25 0.00 0.20 -0.35 0.00 0.17 -0.42 0.00 22 23 24 E1U E2G E2G Frequencies -- 1524.6565 1653.1712 1653.1712 Red. masses -- 2.0373 5.3992 5.3992 Frc consts -- 2.7903 8.6939 8.6939 IR Inten -- 6.6365 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.28 -0.08 0.00 0.18 0.12 0.00 2 6 -0.04 0.10 0.00 -0.12 0.09 0.00 -0.17 -0.28 0.00 3 6 -0.03 -0.11 0.00 0.21 -0.23 0.00 0.04 0.19 0.00 4 6 0.15 0.00 0.00 -0.28 0.08 0.00 -0.18 -0.12 0.00 5 6 -0.04 0.10 0.00 0.12 -0.09 0.00 0.17 0.28 0.00 6 6 -0.03 -0.11 0.00 -0.21 0.23 0.00 -0.04 -0.19 0.00 7 1 -0.54 0.01 0.00 -0.34 -0.09 0.00 -0.23 0.14 0.00 8 1 -0.21 -0.16 0.00 -0.16 0.06 0.00 0.20 0.36 0.00 9 1 -0.23 0.20 0.00 -0.12 0.36 0.00 0.22 -0.08 0.00 10 1 -0.54 0.01 0.00 0.34 0.09 0.00 0.23 -0.14 0.00 11 1 -0.21 -0.16 0.00 0.16 -0.06 0.00 -0.20 -0.36 0.00 12 1 -0.23 0.20 0.00 0.12 -0.36 0.00 -0.22 0.08 0.00 25 26 27 B1U E2G E2G Frequencies -- 3175.3514 3184.9137 3184.9137 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4360 6.4999 6.4999 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 2 6 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 3 6 0.03 0.02 0.00 -0.04 -0.02 0.00 -0.01 -0.01 0.00 4 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.05 0.00 5 6 -0.03 0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 6 6 0.03 0.02 0.00 0.04 0.02 0.00 0.01 0.01 0.00 7 1 0.00 0.41 0.00 0.00 0.14 0.00 0.00 0.56 0.00 8 1 0.35 -0.20 0.00 -0.36 0.20 0.00 0.35 -0.20 0.00 9 1 -0.35 -0.20 0.00 0.48 0.28 0.00 0.13 0.08 0.00 10 1 0.00 0.41 0.00 0.00 -0.14 0.00 0.00 -0.56 0.00 11 1 0.35 -0.20 0.00 0.36 -0.20 0.00 -0.35 0.20 0.00 12 1 -0.35 -0.20 0.00 -0.48 -0.28 0.00 -0.13 -0.08 0.00 28 29 30 E1U E1U A1G Frequencies -- 3200.5797 3200.5797 3211.1650 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6105 6.6105 6.6812 IR Inten -- 46.5849 46.5802 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.04 0.00 2 6 0.03 -0.02 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 3 6 0.04 0.03 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 4 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 5 6 0.03 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 6 6 0.04 0.03 0.00 0.01 0.00 0.00 0.03 0.02 0.00 7 1 0.00 -0.15 0.00 0.00 -0.56 0.00 0.00 -0.41 0.00 8 1 -0.35 0.21 0.00 0.35 -0.20 0.00 0.35 -0.20 0.00 9 1 -0.48 -0.28 0.00 -0.13 -0.07 0.00 0.35 0.20 0.00 10 1 0.00 -0.15 0.00 0.00 -0.56 0.00 0.00 0.41 0.00 11 1 -0.35 0.21 0.00 0.35 -0.20 0.00 -0.35 0.20 0.00 12 1 -0.48 -0.28 0.00 -0.13 -0.07 0.00 -0.35 -0.20 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.14101 317.14101 634.28201 X 0.88867 0.45854 0.00000 Y -0.45854 0.88867 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27311 0.27311 0.13655 Rotational constants (GHZ): 5.69066 5.69066 2.84533 Zero-point vibrational energy 264201.8 (Joules/Mol) 63.14573 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.61 595.61 893.67 893.67 995.88 (Kelvin) 1033.20 1242.46 1242.46 1400.24 1400.24 1455.90 1464.65 1467.39 1534.68 1534.68 1696.91 1729.98 1729.98 1951.01 1986.33 2193.64 2193.64 2378.54 2378.54 4568.62 4582.37 4582.37 4604.91 4604.91 4620.14 Zero-point correction= 0.100629 (Hartree/Particle) Thermal correction to Energy= 0.105021 Thermal correction to Enthalpy= 0.105965 Thermal correction to Gibbs Free Energy= 0.075512 Sum of electronic and zero-point Energies= -232.157585 Sum of electronic and thermal Energies= -232.153193 Sum of electronic and thermal Enthalpies= -232.152249 Sum of electronic and thermal Free Energies= -232.182702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.902 17.157 64.094 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 20.721 Vibrational 64.124 11.196 4.394 Vibration 1 0.778 1.440 0.913 Vibration 2 0.778 1.440 0.913 Q Log10(Q) Ln(Q) Total Bot 0.184893D-34 -34.733079 -79.975871 Total V=0 0.357281D+12 11.553010 26.601788 Vib (Bot) 0.905467D-46 -46.043127 -106.018218 Vib (Bot) 1 0.426103D+00 -0.370485 -0.853074 Vib (Bot) 2 0.426103D+00 -0.370485 -0.853074 Vib (V=0) 0.174969D+01 0.242962 0.559441 Vib (V=0) 1 0.115694D+01 0.063309 0.145775 Vib (V=0) 2 0.115694D+01 0.063309 0.145775 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.753458D+04 3.877059 8.927258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000086865 0.000000000 2 6 -0.000075228 -0.000043433 0.000000000 3 6 -0.000075228 0.000043433 0.000000000 4 6 0.000000000 0.000086865 0.000000000 5 6 0.000075228 0.000043433 0.000000000 6 6 0.000075228 -0.000043433 0.000000000 7 1 0.000000000 0.000202347 0.000000000 8 1 0.000175238 0.000101174 0.000000000 9 1 0.000175238 -0.000101174 0.000000000 10 1 0.000000000 -0.000202347 0.000000000 11 1 -0.000175238 -0.000101174 0.000000000 12 1 -0.000175238 0.000101174 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202347 RMS 0.000089898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.01475 0.01475 0.02866 0.03248 0.05069 Eigenvalues --- 0.05069 0.05399 0.06388 0.06388 0.07739 Eigenvalues --- 0.07739 0.10402 0.10402 0.17887 0.19020 Eigenvalues --- 0.19059 0.19059 0.19745 0.28161 0.39440 Eigenvalues --- 0.39440 0.68109 0.68109 0.82061 0.95150 Eigenvalues --- 1.03857 1.11386 1.11386 1.29165 1.29165 Angle between quadratic step and forces= 38.78 degrees. ClnCor: largest displacement from symmetrization is 1.80D-12 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.81D-15 for atom 8. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.63846 -0.00009 0.00000 0.00021 0.00021 2.63868 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.28498 -0.00008 0.00000 0.00019 0.00019 2.28516 Y2 1.31923 -0.00004 0.00000 0.00011 0.00011 1.31934 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.28498 -0.00008 0.00000 0.00019 0.00019 2.28516 Y3 -1.31923 0.00004 0.00000 -0.00011 -0.00011 -1.31934 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.63846 0.00009 0.00000 -0.00021 -0.00021 -2.63868 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.28498 0.00008 0.00000 -0.00019 -0.00019 -2.28516 Y5 -1.31923 0.00004 0.00000 -0.00011 -0.00011 -1.31934 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.28498 0.00008 0.00000 -0.00019 -0.00019 -2.28516 Y6 1.31923 -0.00004 0.00000 0.00011 0.00011 1.31934 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.69081 0.00020 0.00000 0.00077 0.00077 4.69158 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.06236 0.00018 0.00000 0.00067 0.00067 4.06303 Y8 2.34540 0.00010 0.00000 0.00038 0.00038 2.34579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.06236 0.00018 0.00000 0.00067 0.00067 4.06303 Y9 -2.34541 -0.00010 0.00000 -0.00038 -0.00038 -2.34579 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.69081 -0.00020 0.00000 -0.00077 -0.00077 -4.69158 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.06236 -0.00018 0.00000 -0.00067 -0.00067 -4.06303 Y11 -2.34540 -0.00010 0.00000 -0.00038 -0.00038 -2.34579 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -4.06236 -0.00018 0.00000 -0.00067 -0.00067 -4.06303 Y12 2.34541 0.00010 0.00000 0.00038 0.00038 2.34579 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-4.108259D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|C6H6|JK1911|18-N ov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Benzene_symm_fre q||0,1|C,0.0000001034,1.396214,0.|C,1.2091568448,0.6981069104,0.|C,1.2 091567414,-0.6981070896,0.|C,-0.0000001034,-1.396214,0.|C,-1.209156844 8,-0.6981069104,0.|C,-1.2091567414,0.6981070896,0.|H,0.0000001839,2.48 227,0.|H,2.149708971,1.2411348407,0.|H,2.1497087871,-1.2411351593,0.|H ,-0.0000001839,-2.48227,0.|H,-2.149708971,-1.2411348407,0.|H,-2.149708 7871,1.2411351593,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=-232.258 2139|RMSD=4.056e-010|RMSF=8.990e-005|ZeroPoint=0.1006291|Thermal=0.105 021|Dipole=0.,0.,0.|DipoleDeriv=-0.067504,0.,0.,0.,0.1303505,0.,0.,0., -0.1086358,0.0809038,0.0856813,0.,0.0856914,-0.0180325,0.,0.,0.,-0.108 6389,0.0809037,-0.0856813,0.,-0.0856914,-0.0180324,0.,0.,0.,-0.1086389 ,-0.067504,0.,0.,0.,0.1303505,0.,0.,0.,-0.1086358,0.0809038,0.0856813, 0.,0.0856914,-0.0180325,0.,0.,0.,-0.1086389,0.0809037,-0.0856813,0.,-0 .0856914,-0.0180324,0.,0.,0.,-0.1086389,0.0572158,0.,0.,0.,-0.1200856, 0.,0.,0.,0.1086318,-0.0757684,-0.0767815,0.,-0.0767773,0.0128912,0.,0. ,0.,0.1086379,-0.0757684,0.0767815,0.,0.0767774,0.0128912,0.,0.,0.,0.1 086379,0.0572158,0.,0.,0.,-0.1200856,0.,0.,0.,0.1086318,-0.0757684,-0. 0767815,0.,-0.0767773,0.0128912,0.,0.,0.,0.1086379,-0.0757684,0.076781 5,0.,0.0767774,0.0128912,0.,0.,0.,0.1086379|Polar=71.7659783,0.,71.765 8497,0.,0.,21.4231241|PG=D06H [3C2'(H1C1.C1H1)]|NImag=0||0.67128205,0. ,0.74391361,0.,0.,0.13226339,-0.28796477,0.12536298,0.,0.72575572,0.05 827972,-0.18193864,0.,0.03145038,0.68943994,0.,0.,-0.06135721,0.,0.,0. 13226339,0.03481770,0.02843856,0.,-0.12892555,0.03354162,0.,0.72575571 ,0.07819009,-0.02674440,0.,-0.03354165,-0.34097786,0.,-0.03145039,0.68 943995,0.,0.,0.00777810,0.,0.,-0.06135721,0.,0.,0.13226339,-0.06963388 ,0.,0.,0.03481769,-0.07819010,0.,-0.28796480,-0.05827970,0.,0.67128205 ,0.,-0.00130643,0.,-0.02843857,-0.02674438,0.,-0.12536297,-0.18193861, 0.,0.,0.74391361,0.,0.,-0.00824665,0.,0.,0.00777810,0.,0.,-0.06135721, 0.,0.,0.13226339,0.03481769,-0.02843857,0.,-0.01838829,0.02958665,0.,- 0.05752543,-0.02487576,0.,-0.28796477,0.12536298,0.,0.72575572,-0.0781 9010,-0.02674438,0.,0.02958665,-0.05255202,0.,0.02487578,0.06559874,0. ,0.05827972,-0.18193864,0.,0.03145038,0.68943994,0.,0.,0.00777810,0.,0 .,-0.00824665,0.,0.,0.00777810,0.,0.,-0.06135721,0.,0.,0.13226339,-0.2 8796480,-0.12536297,0.,-0.05752543,0.02487578,0.,-0.01838830,-0.029586 66,0.,0.03481770,0.02843856,0.,-0.12892555,0.03354162,0.,0.72575571,-0 .05827970,-0.18193861,0.,-0.02487576,0.06559874,0.,-0.02958666,-0.0525 5201,0.,0.07819009,-0.02674440,0.,-0.03354165,-0.34097786,0.,-0.031450 39,0.68943995,0.,0.,-0.06135721,0.,0.,0.00777810,0.,0.,-0.00824665,0., 0.,0.00777810,0.,0.,-0.06135721,0.,0.,0.13226339,-0.05998424,-0.000000 02,0.,0.00489521,0.02868940,0.,-0.00475253,0.00201070,0.,-0.00135716,0 .,0.,-0.00475253,-0.00201070,0.,0.00489521,-0.02868940,0.,0.05861333,- 0.00000002,-0.33841446,0.,-0.00304261,-0.01171224,0.,0.00325126,0.0007 5730,0.,0.,0.00078575,0.,-0.00325126,0.00075730,0.,0.00304261,-0.01171 223,0.,0.00000002,0.35925306,0.,0.,-0.03588726,0.,0.,0.00258744,0.,0., 0.00712670,0.,0.,-0.00039874,0.,0.,0.00712670,0.,0.,0.00258744,0.,0.,0 .02542454,-0.01866576,-0.01664554,0.,-0.26880692,-0.12056381,0.,0.0035 4501,0.00226307,0.,0.00165834,0.00045006,0.,0.00025002,0.00092790,0.,- 0.00289866,0.00432159,0.,0.00101967,0.00022910,0.,0.28409315,0.0150864 7,0.01184874,0.,-0.12056381,-0.12959177,0.,-0.02946894,-0.01036203,0., 0.00169061,-0.00565357,0.,0.00092790,-0.00082143,0.,0.00308104,-0.0010 9658,0.,-0.00045516,0.00088915,0.,0.13018081,0.13377325,0.,0.,0.002587 44,0.,0.,-0.03588726,0.,0.,0.00258744,0.,0.,0.00712670,0.,0.,-0.000398 74,0.,0.,0.00712670,0.,0.,-0.00395802,0.,0.,0.02542454,0.00165833,-0.0 0045006,0.,0.00354502,-0.00226307,0.,-0.26880689,0.12056383,0.,-0.0186 6576,0.01664554,0.,-0.00289866,-0.00432159,0.,0.00025002,-0.00092790,0 .,0.00008356,-0.00017501,0.,0.00082389,0.00034213,0.,0.28409311,-0.001 69061,-0.00565357,0.,0.02946894,-0.01036204,0.,0.12056383,-0.12959181, 0.,-0.01508646,0.01184874,0.,-0.00308104,-0.00109658,0.,-0.00092790,-0 .00082143,0.,0.00154081,-0.00070498,0.,-0.00034213,0.00108493,0.,-0.13 018083,0.13377328,0.,0.,0.00712670,0.,0.,0.00258744,0.,0.,-0.03588726, 0.,0.,0.00258744,0.,0.,0.00712670,0.,0.,-0.00039874,0.,0.,0.00032876,0 .,0.,-0.00395802,0.,0.,0.02542454,-0.00135716,0.,0.,-0.00475253,-0.002 01070,0.,0.00489521,-0.02868940,0.,-0.05998424,-0.00000002,0.,0.004895 21,0.02868940,0.,-0.00475253,0.00201070,0.,0.00023697,0.,0.,0.00008356 ,-0.00154081,0.,0.00101967,0.00045516,0.,0.05861333,0.,0.00078575,0.,- 0.00325126,0.00075730,0.,0.00304261,-0.01171223,0.,-0.00000002,-0.3384 1446,0.,-0.00304261,-0.01171224,0.,0.00325126,0.00075730,0.,0.,-0.0000 8404,0.,0.00017501,-0.00070498,0.,-0.00022910,0.00088915,0.,0.00000002 ,0.35925306,0.,0.,-0.00039874,0.,0.,0.00712670,0.,0.,0.00258744,0.,0., -0.03588726,0.,0.,0.00258744,0.,0.,0.00712670,0.,0.,-0.00130910,0.,0., 0.00032876,0.,0.,-0.00395802,0.,0.,0.02542454,0.00165834,0.00045006,0. ,0.00025002,0.00092790,0.,-0.00289866,0.00432159,0.,-0.01866576,-0.016 64554,0.,-0.26880692,-0.12056381,0.,0.00354501,0.00226307,0.,0.0000835 6,0.00017501,0.,-0.00000379,-0.00013900,0.,-0.00109926,-0.00085791,0., 0.00101967,0.00022910,0.,0.28409315,0.00169061,-0.00565357,0.,0.000927 90,-0.00082143,0.,0.00308104,-0.00109658,0.,0.01508647,0.01184874,0.,- 0.12056381,-0.12959177,0.,-0.02946894,-0.01036203,0.,-0.00154081,-0.00 070498,0.,-0.00013900,0.00015672,0.,0.00085791,0.00047783,0.,-0.000455 16,0.00088915,0.,0.13018081,0.13377325,0.,0.,0.00712670,0.,0.,-0.00039 874,0.,0.,0.00712670,0.,0.,0.00258744,0.,0.,-0.03588726,0.,0.,0.002587 44,0.,0.,0.00032876,0.,0.,-0.00130910,0.,0.,0.00032876,0.,0.,-0.003958 02,0.,0.,0.02542454,-0.01866576,0.01664554,0.,-0.00289866,-0.00432159, 0.,0.00025002,-0.00092790,0.,0.00165833,-0.00045006,0.,0.00354502,-0.0 0226307,0.,-0.26880689,0.12056383,0.,0.00101967,-0.00022910,0.,-0.0010 9926,0.00085791,0.,-0.00000379,0.00013900,0.,0.00008356,-0.00017501,0. ,0.00082389,0.00034213,0.,0.28409311,-0.01508646,0.01184874,0.,-0.0030 8104,-0.00109658,0.,-0.00092790,-0.00082143,0.,-0.00169061,-0.00565357 ,0.,0.02946894,-0.01036204,0.,0.12056383,-0.12959181,0.,0.00045516,0.0 0088915,0.,-0.00085791,0.00047783,0.,0.00013900,0.00015672,0.,0.001540 81,-0.00070498,0.,-0.00034213,0.00108493,0.,-0.13018083,0.13377328,0., 0.,0.00258744,0.,0.,0.00712670,0.,0.,-0.00039874,0.,0.,0.00712670,0.,0 .,0.00258744,0.,0.,-0.03588726,0.,0.,-0.00395802,0.,0.,0.00032876,0.,0 .,-0.00130910,0.,0.,0.00032876,0.,0.,-0.00395802,0.,0.,0.02542454||0., 0.00008687,0.,0.00007523,0.00004343,0.,0.00007523,-0.00004343,0.,0.,-0 .00008687,0.,-0.00007523,-0.00004343,0.,-0.00007523,0.00004343,0.,0.,- 0.00020235,0.,-0.00017524,-0.00010117,0.,-0.00017524,0.00010117,0.,0., 0.00020235,0.,0.00017524,0.00010117,0.,0.00017524,-0.00010117,0.|||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:38:28 2013.