Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4064. 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. 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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 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\Be nzene\EKJ_benzene_6-31G_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=-5,75=-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_6-31G(d,p)_freq ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77399 -1.13003 0. C 0.62117 -1.13003 0. C 1.3187 0.07772 0. C 0.62105 1.28623 -0.0012 C -0.77377 1.28615 -0.00168 C -1.47138 0.07795 -0.00068 H -1.32375 -2.08235 0.00045 H 1.17067 -2.08254 0.00132 H 2.41838 0.0778 0.00063 H 1.17125 2.23837 -0.00126 H -1.3239 2.23843 -0.00263 H -2.57098 0.07813 -0.00086 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 -0.773994 -1.130031 0.000000 2 6 0 0.621166 -1.130031 0.000000 3 6 0 1.318704 0.077720 0.000000 4 6 0 0.621050 1.286229 -0.001199 5 6 0 -0.773775 1.286151 -0.001678 6 6 0 -1.471376 0.077945 -0.000682 7 1 0 -1.323753 -2.082348 0.000450 8 1 0 1.170674 -2.082544 0.001315 9 1 0 2.418384 0.077800 0.000634 10 1 0 1.171250 2.238372 -0.001258 11 1 0 -1.323897 2.238432 -0.002631 12 1 0 -2.570980 0.078128 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 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 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0307482098 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -232.257529420 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0105 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 0.10785270D+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 canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.71D+01 4.79D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 9.31D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.05D-01 8.94D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.21D-04 2.01D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.72D-08 4.85D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.13D-11 8.72D-07. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 6.87D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 55.55 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 (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18956 -10.18929 -10.18929 -10.18874 -10.18873 Alpha occ. eigenvalues -- -10.18847 -0.84760 -0.73971 -0.73968 -0.59596 Alpha occ. eigenvalues -- -0.59592 -0.51587 -0.45422 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41516 -0.36088 -0.33865 -0.33858 -0.24752 Alpha occ. eigenvalues -- -0.24749 Alpha virt. eigenvalues -- 0.00263 0.00268 0.08634 0.14124 0.14126 Alpha virt. eigenvalues -- 0.16237 0.17955 0.17957 0.18678 0.29985 Alpha virt. eigenvalues -- 0.29990 0.31903 0.31911 0.46638 0.52632 Alpha virt. eigenvalues -- 0.54779 0.55100 0.56220 0.59294 0.60075 Alpha virt. eigenvalues -- 0.60077 0.60078 0.60087 0.62381 0.62384 Alpha virt. eigenvalues -- 0.66652 0.66653 0.74180 0.81174 0.81175 Alpha virt. eigenvalues -- 0.82131 0.83689 0.83693 0.91674 0.93739 Alpha virt. eigenvalues -- 0.93747 0.95809 1.08052 1.08056 1.12986 Alpha virt. eigenvalues -- 1.12991 1.20096 1.26111 1.30052 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42579 1.42584 1.42911 1.42917 Alpha virt. eigenvalues -- 1.74099 1.76077 1.80538 1.87578 1.90670 Alpha virt. eigenvalues -- 1.90674 1.97189 1.97195 1.97920 1.97926 Alpha virt. eigenvalues -- 2.02762 2.07656 2.07664 2.29598 2.29613 Alpha virt. eigenvalues -- 2.34416 2.34426 2.35487 2.39938 2.40316 Alpha virt. eigenvalues -- 2.40330 2.44633 2.44640 2.48721 2.48732 Alpha virt. eigenvalues -- 2.50794 2.58529 2.58532 2.60303 2.65982 Alpha virt. eigenvalues -- 2.75511 2.80092 2.80098 3.03107 3.03117 Alpha virt. eigenvalues -- 3.18483 3.20473 3.21851 3.21860 3.37152 Alpha virt. eigenvalues -- 3.48283 3.48286 3.93324 4.13212 4.16286 Alpha virt. eigenvalues -- 4.16291 4.43750 4.43752 4.82376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804135 0.549906 -0.036556 -0.040333 -0.036557 0.550222 2 C 0.549906 4.804062 0.550256 -0.036548 -0.040330 -0.036550 3 C -0.036556 0.550256 4.804236 0.549784 -0.036547 -0.040326 4 C -0.040333 -0.036548 0.549784 4.804309 0.550211 -0.036550 5 C -0.036557 -0.040330 -0.036547 0.550211 4.804142 0.549899 6 C 0.550222 -0.036550 -0.040326 -0.036550 0.549899 4.804117 7 H 0.366791 -0.041294 0.004699 0.000582 0.004699 -0.041299 8 H -0.041301 0.366785 -0.041303 0.004698 0.000583 0.004699 9 H 0.004697 -0.041286 0.366785 -0.041286 0.004694 0.000582 10 H 0.000583 0.004696 -0.041288 0.366780 -0.041278 0.004695 11 H 0.004698 0.000582 0.004694 -0.041292 0.366776 -0.041292 12 H -0.041296 0.004699 0.000582 0.004698 -0.041298 0.366792 7 8 9 10 11 12 1 C 0.366791 -0.041301 0.004697 0.000583 0.004698 -0.041296 2 C -0.041294 0.366785 -0.041286 0.004696 0.000582 0.004699 3 C 0.004699 -0.041303 0.366785 -0.041288 0.004694 0.000582 4 C 0.000582 0.004698 -0.041286 0.366780 -0.041292 0.004698 5 C 0.004699 0.000583 0.004694 -0.041278 0.366776 -0.041298 6 C -0.041299 0.004699 0.000582 0.004695 -0.041292 0.366792 7 H 0.633831 -0.006332 -0.000180 0.000015 -0.000180 -0.006332 8 H -0.006332 0.633863 -0.006334 -0.000180 0.000015 -0.000180 9 H -0.000180 -0.006334 0.633800 -0.006321 -0.000180 0.000015 10 H 0.000015 -0.000180 -0.006321 0.633792 -0.006327 -0.000180 11 H -0.000180 0.000015 -0.000180 -0.006327 0.633842 -0.006332 12 H -0.006332 -0.000180 0.000015 -0.000180 -0.006332 0.633831 Mulliken charges: 1 1 C -0.084989 2 C -0.084977 3 C -0.085014 4 C -0.085052 5 C -0.084993 6 C -0.084989 7 H 0.085001 8 H 0.084988 9 H 0.085013 10 H 0.085014 11 H 0.084997 12 H 0.085001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000012 2 C 0.000011 3 C -0.000001 4 C -0.000038 5 C 0.000004 6 C 0.000013 APT charges: 1 1 C -0.012542 2 C -0.012390 3 C -0.012474 4 C -0.012534 5 C -0.012361 6 C -0.012488 7 H 0.012481 8 H 0.012433 9 H 0.012482 10 H 0.012489 11 H 0.012427 12 H 0.012476 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000061 2 C 0.000043 3 C 0.000008 4 C -0.000045 5 C 0.000066 6 C -0.000011 Electronic spatial extent (au): = 459.1156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5323 YY= -31.5326 ZZ= -38.6019 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3566 YY= 2.3563 ZZ= -4.7130 XY= 0.0010 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0042 XXY= 0.0018 XXZ= 0.0032 XZZ= -0.0002 YZZ= -0.0011 YYZ= 0.0024 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.8262 YYYY= -271.8133 ZZZZ= -39.9819 XXXY= 0.0041 XXXZ= 0.0078 YYYX= 0.0063 YYYZ= 0.0024 ZZZX= 0.0014 ZZZY= 0.0000 XXYY= -90.6083 XXZZ= -60.7751 YYZZ= -60.7730 XXYZ= -0.0027 YYXZ= 0.0040 ZZXY= 0.0002 N-N= 2.030307482098D+02 E-N=-9.433547626509D+02 KE= 2.298533249832D+02 Exact polarizability: 72.577 0.001 72.575 0.001 0.000 21.487 Approx polarizability: 120.152 0.005 120.154 -0.003 0.000 32.106 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0007 0.0003 55.9811 56.8433 59.3704 Low frequencies --- 421.8710 422.0833 626.3430 Diagonal vibrational polarizability: 0.2896868 0.2896750 3.3194834 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 421.8710 422.0832 626.3430 Red. masses -- 3.1948 3.1939 6.2593 Frc consts -- 0.3350 0.3352 1.4468 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 -0.07 0.00 0.00 0.25 0.16 0.15 0.00 2 6 0.00 0.00 0.25 0.00 0.00 -0.07 0.29 -0.23 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 -0.18 -0.13 -0.20 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.25 -0.16 -0.15 0.00 5 6 0.00 0.00 0.25 0.00 0.00 -0.07 -0.29 0.23 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 -0.18 0.13 0.20 0.00 7 1 0.00 0.00 -0.14 0.00 0.00 0.50 -0.15 0.19 0.00 8 1 0.00 0.00 0.50 0.00 0.00 -0.13 0.29 -0.22 0.00 9 1 0.00 0.00 -0.36 0.00 0.00 -0.37 -0.24 0.08 0.00 10 1 0.00 0.00 -0.14 0.00 0.00 0.50 0.15 -0.19 0.00 11 1 0.00 0.00 0.50 0.00 0.00 -0.13 -0.29 0.22 0.00 12 1 0.00 0.00 -0.36 0.00 0.00 -0.37 0.24 -0.08 0.00 4 5 6 A A A Frequencies -- 626.4282 717.7855 767.0784 Red. masses -- 6.2599 4.2035 1.0848 Frc consts -- 1.4473 1.2760 0.3761 IR Inten -- 0.0000 0.0000 72.5799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.33 0.00 0.00 0.00 0.22 0.00 0.00 0.03 2 6 0.10 0.12 0.00 0.00 0.00 -0.22 0.00 0.00 0.03 3 6 0.32 0.04 0.00 0.00 0.00 0.22 0.00 0.00 0.03 4 6 0.03 -0.33 0.00 0.00 0.00 -0.22 0.00 0.00 0.03 5 6 -0.10 -0.12 0.00 0.00 0.00 0.22 0.00 0.00 0.03 6 6 -0.32 -0.04 0.00 0.00 0.00 -0.22 0.00 0.00 0.03 7 1 0.14 0.31 0.00 0.00 0.00 0.34 0.00 0.00 -0.41 8 1 -0.11 -0.17 0.00 0.00 0.00 -0.34 0.00 0.00 -0.41 9 1 0.25 0.22 0.00 0.00 0.00 0.34 0.00 0.00 -0.41 10 1 -0.14 -0.31 0.00 0.00 0.00 -0.34 0.00 0.00 -0.41 11 1 0.11 0.17 0.00 0.00 0.00 0.34 0.00 0.00 -0.41 12 1 -0.25 -0.22 0.00 0.00 0.00 -0.34 0.00 0.00 -0.41 7 8 9 A A A Frequencies -- 918.2646 918.4270 1015.8675 Red. masses -- 1.2503 1.2503 6.5697 Frc consts -- 0.6212 0.6214 3.9946 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.04 0.29 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.08 0.23 -0.18 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.02 -0.27 -0.11 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.06 0.04 0.29 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.23 -0.18 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.02 -0.27 -0.11 0.00 7 1 0.00 0.00 0.40 0.00 0.00 0.40 0.04 0.28 0.00 8 1 0.00 0.00 -0.15 0.00 0.00 0.55 0.23 -0.17 0.02 9 1 0.00 0.00 -0.55 0.00 0.00 0.15 -0.26 -0.11 -0.02 10 1 0.00 0.00 -0.40 0.00 0.00 -0.40 0.04 0.28 0.00 11 1 0.00 0.00 0.15 0.00 0.00 -0.55 0.23 -0.17 0.02 12 1 0.00 0.00 0.55 0.00 0.00 -0.15 -0.26 -0.11 -0.02 10 11 12 A A A Frequencies -- 1018.1510 1018.2884 1022.3200 Red. masses -- 1.3117 1.3115 5.9750 Frc consts -- 0.8012 0.8012 3.6793 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.07 -0.04 -0.27 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.09 0.22 -0.17 0.00 3 6 0.00 0.00 0.09 0.00 0.00 0.03 0.25 0.10 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.03 0.27 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.22 0.17 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.03 -0.25 -0.11 0.00 7 1 0.00 0.00 0.42 0.00 0.00 -0.39 -0.04 -0.30 0.00 8 1 0.00 0.00 0.12 0.00 0.00 0.56 0.24 -0.18 0.01 9 1 0.00 0.00 -0.54 0.00 0.00 -0.17 0.28 0.11 -0.01 10 1 0.00 0.00 0.42 0.00 0.00 -0.39 0.04 0.30 0.00 11 1 0.00 0.00 0.13 0.00 0.00 0.56 -0.24 0.18 0.00 12 1 0.00 0.00 -0.54 0.00 0.00 -0.17 -0.28 -0.12 0.00 13 14 15 A A A Frequencies -- 1055.5903 1080.8529 1081.0478 Red. masses -- 1.1938 1.7499 1.7487 Frc consts -- 0.7837 1.2044 1.2041 IR Inten -- 0.0001 2.8721 2.8704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.12 0.00 -0.09 -0.02 0.00 2 6 0.00 0.00 0.05 -0.08 -0.05 0.00 0.08 -0.09 0.00 3 6 0.00 0.00 -0.05 0.10 -0.03 0.00 0.06 0.09 0.00 4 6 0.00 0.00 0.05 -0.01 0.12 0.00 -0.09 -0.02 0.00 5 6 0.00 0.00 -0.05 -0.08 -0.05 0.00 0.08 -0.09 0.00 6 6 0.00 0.00 0.05 0.10 -0.03 0.00 0.06 0.09 0.00 7 1 0.00 0.00 0.40 -0.11 0.14 0.00 -0.53 0.03 0.00 8 1 0.00 0.00 -0.40 -0.34 -0.39 0.00 0.01 -0.20 0.00 9 1 0.00 0.00 0.40 0.24 -0.33 0.00 -0.06 0.38 0.00 10 1 0.00 0.00 -0.41 -0.12 0.14 0.00 -0.53 0.03 0.00 11 1 0.00 0.00 0.41 -0.34 -0.39 0.00 0.01 -0.20 0.00 12 1 0.00 0.00 -0.40 0.24 -0.32 0.00 -0.06 0.38 0.00 16 17 18 A A A Frequencies -- 1203.5097 1222.9211 1223.0917 Red. masses -- 1.1342 1.1446 1.1443 Frc consts -- 0.9679 1.0085 1.0086 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.06 -0.01 0.00 -0.03 0.00 0.00 2 6 0.03 0.04 0.00 0.00 0.00 0.00 0.04 0.05 0.00 3 6 0.02 -0.04 0.00 0.02 -0.05 0.00 0.01 -0.03 0.00 4 6 -0.04 0.01 0.00 -0.06 0.01 0.00 0.03 0.00 0.00 5 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 6 6 0.02 -0.04 0.00 -0.02 0.05 0.00 -0.01 0.03 0.00 7 1 -0.40 0.05 0.00 0.52 -0.07 0.00 -0.24 0.03 0.00 8 1 0.25 0.32 0.00 -0.03 -0.04 0.00 0.35 0.46 0.00 9 1 0.16 -0.38 0.00 0.18 -0.43 0.00 0.12 -0.30 0.00 10 1 -0.40 0.05 0.00 -0.51 0.07 0.00 0.25 -0.03 0.00 11 1 0.25 0.32 0.00 0.03 0.04 0.00 -0.35 -0.46 0.00 12 1 0.16 -0.37 0.00 -0.18 0.44 0.00 -0.12 0.30 0.00 19 20 21 A A A Frequencies -- 1372.6870 1404.4917 1539.9302 Red. masses -- 5.1576 1.2503 1.9465 Frc consts -- 5.7259 1.4531 2.7196 IR Inten -- 0.0000 0.0000 6.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.03 0.00 -0.06 0.01 0.00 0.01 -0.09 0.00 2 6 -0.15 -0.20 0.00 -0.04 -0.05 0.00 0.11 0.09 0.00 3 6 -0.10 0.23 0.00 0.02 -0.06 0.00 -0.10 0.08 0.00 4 6 0.25 -0.03 0.00 0.06 -0.01 0.00 0.02 -0.09 0.00 5 6 -0.15 -0.20 0.00 0.04 0.05 0.00 0.11 0.09 0.00 6 6 -0.10 0.23 0.00 -0.02 0.06 0.00 -0.09 0.08 0.00 7 1 -0.32 0.04 0.00 0.40 -0.05 0.00 -0.11 -0.10 0.00 8 1 0.19 0.25 0.00 0.24 0.32 0.00 -0.28 -0.43 0.00 9 1 0.13 -0.30 0.00 -0.16 0.37 0.00 0.09 -0.41 0.00 10 1 -0.32 0.04 0.00 -0.40 0.05 0.00 -0.11 -0.10 0.00 11 1 0.19 0.26 0.00 -0.24 -0.32 0.00 -0.28 -0.43 0.00 12 1 0.12 -0.30 0.00 0.16 -0.37 0.00 0.09 -0.41 0.00 22 23 24 A A A Frequencies -- 1540.0247 1663.3996 1663.8584 Red. masses -- 1.9478 5.0446 5.0494 Frc consts -- 2.7218 8.2238 8.2361 IR Inten -- 6.7627 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.29 -0.09 0.00 0.13 0.12 0.00 2 6 -0.04 0.09 0.00 -0.14 0.05 0.00 -0.17 -0.27 0.00 3 6 -0.03 -0.11 0.00 0.18 -0.19 0.00 0.02 0.23 0.00 4 6 0.14 0.00 0.00 -0.29 0.09 0.00 -0.13 -0.12 0.00 5 6 -0.04 0.09 0.00 0.14 -0.04 0.00 0.17 0.26 0.00 6 6 -0.03 -0.11 0.00 -0.18 0.19 0.00 -0.02 -0.23 0.00 7 1 -0.53 0.09 0.00 -0.41 -0.01 0.00 -0.13 0.17 0.00 8 1 -0.19 -0.08 0.00 -0.09 0.15 0.00 0.28 0.32 0.00 9 1 -0.21 0.29 0.00 -0.04 0.35 0.00 0.22 -0.20 0.00 10 1 -0.53 0.09 0.00 0.40 0.00 0.00 0.13 -0.17 0.00 11 1 -0.19 -0.08 0.00 0.08 -0.15 0.00 -0.28 -0.32 0.00 12 1 -0.21 0.29 0.00 0.03 -0.35 0.00 -0.22 0.20 0.00 25 26 27 A A A Frequencies -- 3048.6709 3058.5749 3059.0421 Red. masses -- 1.0828 1.0876 1.0876 Frc consts -- 5.9295 5.9946 5.9964 IR Inten -- 0.0083 0.0265 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 2 6 -0.03 0.02 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 5 6 -0.03 0.02 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 6 6 0.03 0.01 0.00 0.02 0.01 0.00 0.04 0.02 0.00 7 1 0.05 0.38 0.00 -0.03 -0.26 0.00 0.07 0.52 0.00 8 1 0.32 -0.24 0.00 -0.46 0.35 0.00 0.04 -0.03 0.00 9 1 -0.38 -0.16 0.00 0.31 0.13 0.00 0.43 0.18 0.00 10 1 0.05 0.42 0.00 0.03 0.24 0.00 -0.07 -0.50 0.00 11 1 0.34 -0.26 0.00 0.46 -0.35 0.00 -0.01 0.01 0.00 12 1 -0.37 -0.15 0.00 -0.27 -0.11 0.00 -0.45 -0.19 0.00 28 29 30 A A A Frequencies -- 3075.2016 3075.6236 3086.6245 Red. masses -- 1.0963 1.0963 1.1010 Frc consts -- 6.1084 6.1101 6.1805 IR Inten -- 51.5867 51.5228 0.0472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 2 6 0.04 -0.03 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 3 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 4 6 -0.01 -0.03 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 5 6 0.04 -0.03 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 6 6 0.03 0.01 0.00 0.04 0.01 0.00 0.04 0.01 0.00 7 1 0.04 0.27 0.00 -0.06 -0.49 0.00 -0.05 -0.42 0.00 8 1 -0.46 0.35 0.00 0.00 0.01 0.00 0.33 -0.25 0.00 9 1 -0.26 -0.11 0.00 -0.46 -0.19 0.00 0.37 0.15 0.00 10 1 0.04 0.29 0.00 -0.06 -0.51 0.00 0.05 0.39 0.00 11 1 -0.45 0.34 0.00 0.02 -0.01 0.00 -0.31 0.23 0.00 12 1 -0.29 -0.13 0.00 -0.45 -0.18 0.00 -0.39 -0.16 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 -- 317.36931 317.38611 634.75539 X 0.99863 0.05231 0.00002 Y -0.05231 0.99863 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27291 0.27290 0.13645 Rotational constants (GHZ): 5.68656 5.68626 2.84321 Zero-point vibrational energy 262867.7 (Joules/Mol) 62.82689 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 606.98 607.28 901.17 901.29 1032.73 (Kelvin) 1103.65 1321.18 1321.41 1461.60 1464.89 1465.09 1470.89 1518.76 1555.10 1555.38 1731.58 1759.51 1759.75 1974.99 2020.75 2215.61 2215.75 2393.26 2393.92 4386.35 4400.60 4401.27 4424.52 4425.13 4440.96 Zero-point correction= 0.100121 (Hartree/Particle) Thermal correction to Energy= 0.104414 Thermal correction to Enthalpy= 0.105358 Thermal correction to Gibbs Free Energy= 0.072694 Sum of electronic and zero-point Energies= -232.157408 Sum of electronic and thermal Energies= -232.153115 Sum of electronic and thermal Enthalpies= -232.152171 Sum of electronic and thermal Free Energies= -232.184835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.521 16.573 68.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.661 Vibrational 63.743 10.611 4.106 Vibration 1 0.784 1.423 0.886 Vibration 2 0.784 1.422 0.885 Q Log10(Q) Ln(Q) Total Bot 0.365547D-33 -33.437057 -76.991669 Total V=0 0.412401D+13 12.615320 29.047847 Vib (Bot) 0.149014D-45 -45.826772 -105.520042 Vib (Bot) 1 0.415620D+00 -0.381303 -0.877984 Vib (Bot) 2 0.415343D+00 -0.381593 -0.878649 Vib (V=0) 0.168114D+01 0.225604 0.519473 Vib (V=0) 1 0.115018D+01 0.060768 0.139922 Vib (V=0) 2 0.115001D+01 0.060701 0.139769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.905161D+05 4.956726 11.413283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004766787 -0.008465426 -0.000014773 2 6 0.004733003 -0.008618757 0.000121131 3 6 0.009679872 0.000386317 -0.000048270 4 6 0.005121028 0.008193019 0.000032795 5 6 -0.005014533 0.008471161 0.000011915 6 6 -0.009723514 0.000106751 -0.000055607 7 1 0.004336038 0.007506519 0.000001333 8 1 -0.004325352 0.007536992 -0.000045550 9 1 -0.008715022 -0.000004668 -0.000007809 10 1 -0.004388129 -0.007530346 -0.000016832 11 1 0.004399578 -0.007573342 0.000015660 12 1 0.008663818 -0.000008219 0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.009723514 RMS 0.005333617 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 --- 0.01646 0.01647 0.03503 0.03519 0.05368 Eigenvalues --- 0.05370 0.05681 0.06643 0.06643 0.08402 Eigenvalues --- 0.08406 0.10280 0.10281 0.17422 0.18502 Eigenvalues --- 0.19419 0.19426 0.20176 0.28381 0.37698 Eigenvalues --- 0.37702 0.64440 0.64458 0.83206 0.89789 Eigenvalues --- 0.98992 1.08391 1.08418 1.28114 1.28196 Angle between quadratic step and forces= 42.16 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000008 0.000069 -0.000002 -0.000023 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.46264 -0.00477 0.00000 -0.00115 -0.00117 -1.46380 Y1 -2.13545 -0.00847 0.00000 -0.00230 -0.00230 -2.13775 Z1 0.00000 -0.00001 0.00000 0.00002 0.00006 0.00006 X2 1.17383 0.00473 0.00000 0.00110 0.00109 1.17492 Y2 -2.13545 -0.00862 0.00000 -0.00242 -0.00243 -2.13788 Z2 0.00000 0.00012 0.00000 0.00078 0.00088 0.00088 X3 2.49199 0.00968 0.00000 0.00240 0.00240 2.49439 Y3 0.14687 0.00039 0.00000 0.00039 0.00037 0.14724 Z3 0.00000 -0.00005 0.00000 -0.00027 -0.00015 -0.00015 X4 1.17361 0.00512 0.00000 0.00151 0.00152 1.17513 Y4 2.43062 0.00819 0.00000 0.00190 0.00189 2.43251 Z4 -0.00227 0.00003 0.00000 0.00018 0.00028 -0.00199 X5 -1.46222 -0.00501 0.00000 -0.00136 -0.00136 -1.46358 Y5 2.43047 0.00847 0.00000 0.00217 0.00216 2.43264 Z5 -0.00317 0.00001 0.00000 0.00033 0.00037 -0.00280 X6 -2.78050 -0.00972 0.00000 -0.00255 -0.00256 -2.78305 Y6 0.14729 0.00011 0.00000 0.00020 0.00021 0.14750 Z6 -0.00129 -0.00006 0.00000 -0.00050 -0.00050 -0.00179 X7 -2.50153 0.00434 0.00000 0.01172 0.01170 -2.48983 Y7 -3.93507 0.00751 0.00000 0.02036 0.02036 -3.91471 Z7 0.00085 0.00000 0.00000 0.00003 0.00004 0.00089 X8 2.21225 -0.00433 0.00000 -0.01149 -0.01151 2.20074 Y8 -3.93544 0.00754 0.00000 0.02051 0.02049 -3.91495 Z8 0.00248 -0.00005 0.00000 -0.00017 -0.00005 0.00243 X9 4.57008 -0.00872 0.00000 -0.02380 -0.02381 4.54628 Y9 0.14702 0.00000 0.00000 0.00016 0.00013 0.14715 Z9 0.00120 -0.00001 0.00000 -0.00078 -0.00061 0.00059 X10 2.21334 -0.00439 0.00000 -0.01215 -0.01214 2.20120 Y10 4.22991 -0.00753 0.00000 -0.02047 -0.02048 4.20943 Z10 -0.00238 -0.00002 0.00000 -0.00043 -0.00031 -0.00268 X11 -2.50180 0.00440 0.00000 0.01234 0.01235 -2.48946 Y11 4.23002 -0.00757 0.00000 -0.02037 -0.02037 4.20965 Z11 -0.00497 0.00002 0.00000 0.00072 0.00073 -0.00424 X12 -4.85845 0.00866 0.00000 0.02350 0.02349 -4.83495 Y12 0.14764 -0.00001 0.00000 -0.00002 -0.00001 0.14763 Z12 -0.00163 0.00001 0.00000 -0.00070 -0.00074 -0.00237 Item Value Threshold Converged? Maximum Force 0.009724 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.023806 0.001800 NO RMS Displacement 0.009716 0.001200 NO Predicted change in Energy=-6.914268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d,p)|C6H6|EJ410|20-Oc t-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||Benzene_6-31G(d,p)_freq||0,1|C,-0.7739938,-1.13003094,0.|C,0.62 11662,-1.13003094,0.|C,1.3187042,0.07772006,0.|C,0.6210502,1.28622906, -0.001199|C,-0.7737748,1.28615106,-0.001678|C,-1.4713758,0.07794506,-0 .000682|H,-1.3237528,-2.08234794,0.00045|H,1.1706742,-2.08254394,0.001 315|H,2.4183842,0.07780006,0.000634|H,1.1712502,2.23837206,-0.001258|H ,-1.3238968,2.23843206,-0.002631|H,-2.5709798,0.07812806,-0.000862||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-232.2575294|RMSD=7.434e-009|RMSF= 5.334e-003|ZeroPoint=0.100121|Thermal=0.1044142|Dipole=-0.000026,-0.00 00619,0.000245|DipoleDeriv=-0.0174326,0.0907304,-0.0000713,0.0907885,0 .0872087,-0.000056,-0.0000958,0.0001307,-0.1074019,-0.0173127,-0.09076 83,0.0001039,-0.0908446,0.0875394,-0.000184,0.0003891,-0.0007134,-0.10 73956,0.139777,-0.0000648,0.0001923,-0.0000263,-0.0697763,0.0000015,-0 .0001085,0.0000534,-0.1074217,-0.017467,0.0907505,0.0000193,0.0907238, 0.0872862,-0.0000183,0.0001071,0.0001797,-0.1074206,-0.0172748,-0.0908 531,0.0001209,-0.0908375,0.0876045,-0.0002735,0.0000495,-0.0002759,-0. 1074135,0.1397275,0.0001028,-0.0000692,0.0000488,-0.0697938,-0.0000277 ,0.0001511,-0.0000223,-0.1073963,0.0105618,-0.0788573,0.0000368,-0.078 8842,-0.080529,0.0000946,0.0000783,0.0000208,0.1074106,0.0105683,0.078 874,-0.0000799,0.0789305,-0.080666,0.0001221,-0.0002731,0.000461,0.107 3957,-0.1260641,0.0000014,-0.0001398,0.0000079,0.0560931,0.0000254,-0. 000029,-0.000007,0.1074168,0.0105136,-0.0789226,-0.000008,-0.0788764,- 0.0804685,0.0000874,-0.0000796,-0.0000365,0.1074207,0.0104745,0.078998 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Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:18:08 2014.