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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\Freq_benzene_cma209_6-31gpd.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ Optimisation Benzene (6-31gpd) ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.62236 -0.34531 0.00007 C 2.01864 -0.34535 0.00058 C 2.71678 0.86363 -0.00009 C 2.01867 2.07288 -0.00102 C 0.62259 2.07291 -0.00142 C -0.07566 0.86376 -0.00099 H 0.07936 -1.28589 0.00044 H 2.56152 -1.286 0.00137 H 3.80284 0.86373 0.00016 H 2.5619 3.01331 -0.00145 H 0.0795 3.01343 -0.00224 H -1.16171 0.86393 -0.00134 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 0.622360 -0.345314 0.000074 2 6 0 2.018641 -0.345345 0.000584 3 6 0 2.716783 0.863633 -0.000090 4 6 0 2.018669 2.072881 -0.001022 5 6 0 0.622592 2.072910 -0.001417 6 6 0 -0.075655 0.863762 -0.000985 7 1 0 0.079363 -1.285887 0.000436 8 1 0 2.561516 -1.285999 0.001374 9 1 0 3.802835 0.863733 0.000164 10 1 0 2.561900 3.013312 -0.001451 11 1 0 0.079501 3.013432 -0.002242 12 1 0 -1.161714 0.863929 -0.001335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.418297 1.396077 0.000000 4 C 2.792373 2.418227 1.396297 0.000000 5 C 2.418224 2.792295 2.418261 1.396077 0.000000 6 C 1.396098 2.418268 2.792438 2.418297 1.396276 7 H 1.086059 2.155323 3.402414 3.878432 3.402443 8 H 2.155276 1.086068 2.155233 3.402464 3.878364 9 H 3.402531 2.155277 1.086052 2.155293 3.402361 10 H 3.878426 3.402310 2.155252 1.086053 2.155289 11 H 3.402334 3.878357 3.402484 2.155229 1.086062 12 H 2.155270 3.402500 3.878497 3.402411 2.155315 6 7 8 9 10 6 C 0.000000 7 H 2.155232 0.000000 8 H 3.402374 2.482153 0.000000 9 H 3.878490 4.299431 2.482382 0.000000 10 H 3.402538 4.964484 4.299312 2.482058 0.000000 11 H 2.155262 4.299320 4.964425 4.299352 2.482399 12 H 1.086059 2.482334 4.299377 4.964549 4.299436 11 12 11 H 0.000000 12 H 2.482132 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6910665 5.6906832 2.8454374 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2669392042 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. Keep R1 ints in memory in canonical form, NReq=27461884. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258211856 A.U. after 11 cycles Convg = 0.5548D-08 -V/T = 2.0101 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 0.10775936D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=27181036. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.68D+01 5.30D+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 9.03D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.00D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 1.85D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.47D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.32D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.21D-15 1.67D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18792 -10.18766 -10.18766 -10.18711 -10.18710 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43855 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35999 -0.33963 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19075 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31823 0.46726 0.52699 Alpha virt. eigenvalues -- 0.54835 0.55039 0.56116 0.59184 0.60125 Alpha virt. eigenvalues -- 0.60126 0.60152 0.60155 0.62467 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82633 0.84427 0.84428 0.92465 0.93700 Alpha virt. eigenvalues -- 0.93702 0.95846 1.07891 1.07894 1.12962 Alpha virt. eigenvalues -- 1.12966 1.20180 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40668 1.42836 1.42839 1.43163 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75785 1.81489 1.88215 1.92376 Alpha virt. eigenvalues -- 1.92379 1.96916 1.96916 1.97803 1.97805 Alpha virt. eigenvalues -- 2.02384 2.07419 2.07420 2.29654 2.29656 Alpha virt. eigenvalues -- 2.35667 2.35674 2.36699 2.41104 2.41494 Alpha virt. eigenvalues -- 2.41498 2.44331 2.44333 2.49463 2.49466 Alpha virt. eigenvalues -- 2.52598 2.59337 2.60038 2.60039 2.65791 Alpha virt. eigenvalues -- 2.77198 2.81149 2.81154 3.04931 3.04936 Alpha virt. eigenvalues -- 3.19267 3.23529 3.24816 3.24817 3.39482 Alpha virt. eigenvalues -- 3.50926 3.50928 3.95295 4.13049 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43906 4.43906 4.83095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803167 0.549447 -0.035801 -0.040527 -0.035801 0.549611 2 C 0.549447 4.803153 0.549625 -0.035801 -0.040531 -0.035803 3 C -0.035801 0.549625 4.803176 0.549451 -0.035803 -0.040519 4 C -0.040527 -0.035801 0.549451 4.803161 0.549610 -0.035801 5 C -0.035801 -0.040531 -0.035803 0.549610 4.803150 0.549463 6 C 0.549611 -0.035803 -0.040519 -0.035801 0.549463 4.803179 7 H 0.368562 -0.042251 0.004829 0.000601 0.004829 -0.042253 8 H -0.042256 0.368560 -0.042254 0.004829 0.000601 0.004829 9 H 0.004828 -0.042249 0.368562 -0.042252 0.004829 0.000600 10 H 0.000601 0.004830 -0.042255 0.368563 -0.042251 0.004828 11 H 0.004830 0.000601 0.004829 -0.042256 0.368561 -0.042255 12 H -0.042250 0.004829 0.000600 0.004829 -0.042249 0.368562 7 8 9 10 11 12 1 C 0.368562 -0.042256 0.004828 0.000601 0.004830 -0.042250 2 C -0.042251 0.368560 -0.042249 0.004830 0.000601 0.004829 3 C 0.004829 -0.042254 0.368562 -0.042255 0.004829 0.000600 4 C 0.000601 0.004829 -0.042252 0.368563 -0.042256 0.004829 5 C 0.004829 0.000601 0.004829 -0.042251 0.368561 -0.042249 6 C -0.042253 0.004829 0.000600 0.004828 -0.042255 0.368562 7 H 0.634539 -0.006456 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006456 0.634552 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634521 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634539 -0.006455 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006455 0.634553 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634519 Mulliken atomic charges: 1 1 C -0.084411 2 C -0.084409 3 C -0.084442 4 C -0.084408 5 C -0.084410 6 C -0.084442 7 H 0.084418 8 H 0.084411 9 H 0.084432 10 H 0.084417 11 H 0.084411 12 H 0.084433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 2 C 0.000002 3 C -0.000010 4 C 0.000009 5 C 0.000001 6 C -0.000009 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015279 2 C -0.015270 3 C -0.015212 4 C -0.015281 5 C -0.015271 6 C -0.015210 7 H 0.015249 8 H 0.015234 9 H 0.015277 10 H 0.015251 11 H 0.015235 12 H 0.015277 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000029 2 C -0.000036 3 C 0.000066 4 C -0.000031 5 C -0.000036 6 C 0.000067 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 831.5240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4720 YY= -31.4732 ZZ= -38.5312 XY= 0.0005 XZ= 0.0021 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3523 ZZ= -4.7057 XY= 0.0005 XZ= 0.0021 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -124.6827 YYY= -81.5580 ZZZ= 0.0554 XYY= -41.5615 XXY= -27.1800 XXZ= 0.0200 XZZ= -50.8829 YZZ= -33.2814 YYZ= 0.0072 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -599.9773 YYYY= -411.5681 ZZZZ= -39.8988 XXXY= -107.6814 XXXZ= 0.0383 YYYX= -107.7014 YYYZ= 0.0861 ZZZX= 0.0279 ZZZY= 0.1384 XXYY= -168.5834 XXZZ= -127.6044 YYZZ= -89.1541 XXYZ= 0.0279 YYXZ= 0.0019 ZZXY= -43.9510 N-N= 2.032669392042D+02 E-N=-9.439056011972D+02 KE= 2.299468343608D+02 Exact polarizability: 71.765 0.001 71.763 0.016 -0.032 21.423 Approx polarizability: 119.405 0.002 119.400 0.028 -0.056 32.010 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 --- -14.2203 -2.7103 -0.0008 0.0003 0.0008 10.0048 Low frequencies --- 413.7277 414.5531 621.0442 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 -- 413.7277 414.5531 621.0438 Red. masses -- 2.9384 2.9397 6.0706 Frc consts -- 0.2963 0.2977 1.3795 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 0.21 0.00 0.00 0.12 0.22 0.21 0.00 2 6 0.00 0.00 -0.21 0.00 0.00 0.12 0.22 -0.25 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.24 -0.04 -0.15 0.00 4 6 0.00 0.00 0.21 0.00 0.00 0.12 -0.22 -0.21 0.00 5 6 0.00 0.00 -0.21 0.00 0.00 0.12 -0.22 0.25 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.24 0.04 0.15 0.00 7 1 0.00 0.00 0.45 0.00 0.00 0.27 0.03 0.32 0.00 8 1 0.00 0.00 -0.46 0.00 0.00 0.26 0.08 -0.33 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.52 -0.04 0.22 0.00 10 1 0.00 0.00 0.45 0.00 0.00 0.27 -0.03 -0.32 0.00 11 1 0.00 0.00 -0.46 0.00 0.00 0.26 -0.08 0.33 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.52 0.04 -0.22 0.00 4 5 6 A A A Frequencies -- 621.0723 692.8441 718.2185 Red. masses -- 6.0700 1.0848 3.8703 Frc consts -- 1.3795 0.3068 1.1763 IR Inten -- 0.0000 74.2558 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.05 0.20 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.36 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 0.00 -0.24 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.05 -0.20 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.36 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.26 0.09 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.25 0.02 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.36 0.02 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.26 -0.09 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.25 -0.02 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.36 -0.02 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 863.6379 864.4923 973.4265 Red. masses -- 1.2476 1.2476 1.3601 Frc consts -- 0.5482 0.5493 0.7593 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 0.04 0.00 0.00 -0.09 2 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 4 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.09 5 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 7 1 0.00 0.00 0.50 0.00 0.00 -0.28 0.00 0.00 0.50 8 1 0.00 0.00 0.49 0.00 0.00 0.30 0.00 0.00 -0.48 9 1 0.00 0.00 -0.01 0.00 0.00 0.57 0.00 0.00 -0.02 10 1 0.00 0.00 -0.50 0.00 0.00 0.28 0.00 0.00 0.50 11 1 0.00 0.00 -0.49 0.00 0.00 -0.30 0.00 0.00 -0.48 12 1 0.00 0.00 0.01 0.00 0.00 -0.57 0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 973.9338 1012.3922 1017.9404 Red. masses -- 1.3598 1.2237 6.5557 Frc consts -- 0.7599 0.7390 4.0024 IR Inten -- 0.0003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.15 0.25 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.06 0.15 -0.25 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.29 0.00 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.06 0.15 0.25 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.15 -0.25 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.29 0.00 0.00 7 1 0.00 0.00 0.27 0.00 0.00 0.40 0.14 0.25 0.00 8 1 0.00 0.00 0.30 0.00 0.00 -0.40 0.14 -0.25 0.00 9 1 0.00 0.00 -0.57 0.00 0.00 0.41 -0.29 0.00 0.00 10 1 0.00 0.00 0.27 0.00 0.00 -0.40 0.14 0.25 0.00 11 1 0.00 0.00 0.30 0.00 0.00 0.40 0.14 -0.25 0.00 12 1 0.00 0.00 -0.57 0.00 0.00 -0.41 -0.29 0.00 0.00 13 14 15 A A A Frequencies -- 1019.9570 1066.3617 1066.7745 Red. masses -- 6.0153 1.6837 1.6849 Frc consts -- 3.6870 1.1281 1.1297 IR Inten -- 0.0000 3.3990 3.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.24 0.00 0.09 0.07 0.00 -0.03 0.09 0.00 2 6 0.14 -0.24 0.00 -0.09 0.07 0.00 -0.03 -0.09 0.00 3 6 0.28 0.00 0.00 0.00 -0.08 0.00 0.12 0.00 0.00 4 6 0.14 0.24 0.00 0.09 0.07 0.00 -0.03 0.09 0.00 5 6 -0.14 0.24 0.00 -0.09 0.07 0.00 -0.03 -0.09 0.00 6 6 -0.28 0.00 0.00 0.00 -0.08 0.00 0.12 0.00 0.00 7 1 -0.15 -0.26 0.00 0.29 -0.04 0.00 -0.37 0.29 0.00 8 1 0.15 -0.26 0.00 -0.29 -0.04 0.00 -0.38 -0.29 0.00 9 1 0.30 0.00 0.00 0.00 -0.55 0.00 0.13 0.00 0.00 10 1 0.15 0.26 0.00 0.29 -0.04 0.00 -0.37 0.29 0.00 11 1 -0.15 0.26 0.00 -0.29 -0.04 0.00 -0.38 -0.29 0.00 12 1 -0.30 0.00 0.00 0.00 -0.55 0.00 0.13 0.00 0.00 16 17 18 A A A Frequencies -- 1179.3394 1202.1886 1202.4307 Red. masses -- 1.0791 1.1339 1.1341 Frc consts -- 0.8843 0.9656 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 0.02 0.00 -0.03 0.01 0.00 -0.04 0.03 0.00 2 6 0.03 0.02 0.00 -0.03 -0.01 0.00 0.05 0.03 0.00 3 6 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.00 0.03 -0.01 0.00 0.04 -0.03 0.00 5 6 0.03 0.02 0.00 0.03 0.01 0.00 -0.05 -0.03 0.00 6 6 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 7 1 -0.35 0.20 0.00 -0.27 0.15 0.00 -0.41 0.24 0.00 8 1 0.35 0.20 0.00 -0.23 -0.13 0.00 0.44 0.26 0.00 9 1 0.00 -0.41 0.00 0.00 0.57 0.00 0.00 -0.03 0.00 10 1 -0.35 0.20 0.00 0.27 -0.15 0.00 0.42 -0.24 0.00 11 1 0.35 0.20 0.00 0.22 0.13 0.00 -0.44 -0.26 0.00 12 1 0.00 -0.41 0.00 0.00 -0.57 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 1356.1223 1380.3542 1524.3561 Red. masses -- 6.7163 1.2476 2.0389 Frc consts -- 7.2775 1.4005 2.7913 IR Inten -- 0.0000 0.0000 6.6308 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.15 0.00 0.05 -0.03 0.00 -0.11 -0.03 0.00 2 6 -0.25 -0.15 0.00 0.05 0.03 0.00 0.11 -0.03 0.00 3 6 0.00 0.29 0.00 0.00 0.06 0.00 0.00 0.15 0.00 4 6 0.25 -0.15 0.00 -0.05 0.03 0.00 -0.11 -0.03 0.00 5 6 -0.25 -0.15 0.00 -0.05 -0.03 0.00 0.11 -0.03 0.00 6 6 0.00 0.29 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 7 1 -0.25 0.14 0.00 -0.35 0.20 0.00 0.18 -0.22 0.00 8 1 0.24 0.14 0.00 -0.35 -0.20 0.00 -0.18 -0.22 0.00 9 1 0.00 -0.28 0.00 0.00 -0.40 0.00 0.00 -0.54 0.00 10 1 -0.24 0.14 0.00 0.35 -0.20 0.00 0.18 -0.22 0.00 11 1 0.24 0.14 0.00 0.35 0.20 0.00 -0.18 -0.22 0.00 12 1 0.00 -0.28 0.00 0.00 0.40 0.00 0.00 -0.54 0.00 22 23 24 A A A Frequencies -- 1524.7342 1653.1594 1653.2190 Red. masses -- 2.0372 5.4024 5.4021 Frc consts -- 2.7905 8.6989 8.6990 IR Inten -- 6.6289 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.11 0.00 0.25 -0.20 0.00 0.16 0.07 0.00 2 6 0.09 0.11 0.00 -0.13 0.10 0.00 -0.27 -0.19 0.00 3 6 -0.09 0.00 0.00 0.10 -0.25 0.00 0.11 0.22 0.00 4 6 0.09 -0.11 0.00 -0.25 0.20 0.00 -0.16 -0.07 0.00 5 6 0.09 0.11 0.00 0.13 -0.09 0.00 0.27 0.19 0.00 6 6 -0.09 0.00 0.00 -0.10 0.25 0.00 -0.11 -0.22 0.00 7 1 -0.43 0.18 0.00 -0.37 0.15 0.00 -0.03 0.20 0.00 8 1 -0.43 -0.18 0.00 -0.01 0.18 0.00 0.37 0.17 0.00 9 1 -0.12 0.00 0.00 0.11 0.31 0.00 0.13 -0.27 0.00 10 1 -0.43 0.18 0.00 0.37 -0.15 0.00 0.04 -0.21 0.00 11 1 -0.43 -0.18 0.00 0.01 -0.18 0.00 -0.37 -0.18 0.00 12 1 -0.12 0.00 0.00 -0.11 -0.31 0.00 -0.13 0.27 0.00 25 26 27 A A A Frequencies -- 3175.3106 3184.8458 3184.9039 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4358 6.4996 6.4999 IR Inten -- 0.0001 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 2 6 -0.02 0.03 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 3 6 0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 4 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 0.04 0.00 5 6 -0.02 0.03 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 6 6 0.03 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 7 1 0.20 0.35 0.00 -0.03 -0.05 0.00 0.29 0.49 0.00 8 1 0.20 -0.35 0.00 -0.26 0.46 0.00 0.11 -0.20 0.00 9 1 -0.41 0.00 0.00 0.46 0.00 0.00 0.34 0.00 0.00 10 1 0.20 0.35 0.00 0.03 0.05 0.00 -0.29 -0.50 0.00 11 1 0.20 -0.35 0.00 0.26 -0.45 0.00 -0.12 0.21 0.00 12 1 -0.41 0.00 0.00 -0.47 0.00 0.00 -0.34 0.00 0.00 28 29 30 A A A Frequencies -- 3200.5012 3200.5816 3211.1287 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6102 6.6106 6.6811 IR Inten -- 46.6045 46.5735 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.02 0.04 0.00 0.02 0.03 0.00 2 6 -0.03 0.04 0.00 0.00 -0.01 0.00 -0.02 0.03 0.00 3 6 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 4 6 0.02 0.03 0.00 0.02 0.04 0.00 -0.02 -0.03 0.00 5 6 -0.03 0.04 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 6 6 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 7 1 -0.19 -0.31 0.00 -0.22 -0.39 0.00 -0.20 -0.35 0.00 8 1 0.28 -0.49 0.00 -0.04 0.08 0.00 0.20 -0.35 0.00 9 1 0.21 0.00 0.00 -0.54 0.00 0.00 0.41 0.00 0.00 10 1 -0.19 -0.31 0.00 -0.22 -0.39 0.00 0.20 0.35 0.00 11 1 0.28 -0.49 0.00 -0.04 0.08 0.00 -0.20 0.35 0.00 12 1 0.20 0.00 0.00 -0.54 0.00 0.00 -0.41 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 -- 317.11828 317.13964 634.25791 X 0.96860 -0.24864 -0.00032 Y 0.24864 0.96860 0.00064 Z 0.00015 -0.00070 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27313 0.27311 0.13656 Rotational constants (GHZ): 5.69107 5.69068 2.84544 Zero-point vibrational energy 264216.5 (Joules/Mol) 63.14926 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.26 596.45 893.54 893.58 996.85 (Kelvin) 1033.35 1242.58 1243.81 1400.54 1401.27 1456.60 1464.59 1467.49 1534.25 1534.85 1696.80 1729.68 1730.03 1951.16 1986.02 2193.21 2193.75 2378.52 2378.61 4568.56 4582.28 4582.36 4604.80 4604.92 4620.09 Zero-point correction= 0.100635 (Hartree/Particle) Thermal correction to Energy= 0.105026 Thermal correction to Enthalpy= 0.105970 Thermal correction to Gibbs Free Energy= 0.073172 Sum of electronic and zero-point Energies= -232.157577 Sum of electronic and thermal Energies= -232.153186 Sum of electronic and thermal Enthalpies= -232.152242 Sum of electronic and thermal Free Energies= -232.185040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.905 17.153 69.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.127 11.191 4.391 Vibration 1 0.777 1.440 0.914 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.220437D-33 -33.656716 -77.497454 Total V=0 0.428508D+13 12.631959 29.086160 Vib (Bot) 0.899662D-46 -46.045921 -106.024651 Vib (Bot) 1 0.426434D+00 -0.370148 -0.852298 Vib (Bot) 2 0.425320D+00 -0.371284 -0.854914 Vib (V=0) 0.174886D+01 0.242754 0.558963 Vib (V=0) 1 0.115715D+01 0.063390 0.145960 Vib (V=0) 2 0.115643D+01 0.063118 0.145335 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904097D+05 4.956215 11.412107 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099610 0.000024425 -0.000002681 2 6 -0.000102442 -0.000017704 -0.000014156 3 6 -0.000060509 0.000107277 0.000010943 4 6 0.000060158 -0.000120315 -0.000000458 5 6 -0.000057031 -0.000074754 -0.000014831 6 6 0.000057533 0.000073890 0.000014858 7 1 -0.000102623 -0.000171951 0.000003513 8 1 0.000106386 -0.000164754 0.000000265 9 1 0.000202735 -0.000012985 0.000002705 10 1 0.000087558 0.000185260 -0.000001224 11 1 -0.000093563 0.000177324 0.000004310 12 1 -0.000197811 -0.000005712 -0.000003246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202735 RMS 0.000093422 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 0.01480 0.02871 0.03252 0.05067 Eigenvalues --- 0.05068 0.05398 0.06383 0.06390 0.07739 Eigenvalues --- 0.07745 0.10400 0.10401 0.17889 0.19019 Eigenvalues --- 0.19044 0.19071 0.19740 0.28161 0.39436 Eigenvalues --- 0.39441 0.68102 0.68114 0.82078 0.95145 Eigenvalues --- 1.03861 1.11373 1.11397 1.29161 1.29181 Angle between quadratic step and forces= 38.11 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000002 -0.000011 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.17609 0.00010 0.00000 -0.00003 -0.00003 1.17606 Y1 -0.65255 0.00002 0.00000 -0.00025 -0.00025 -0.65279 Z1 0.00014 0.00000 0.00000 -0.00002 -0.00003 0.00011 X2 3.81468 -0.00010 0.00000 0.00005 0.00005 3.81473 Y2 -0.65261 -0.00002 0.00000 -0.00032 -0.00032 -0.65293 Z2 0.00110 -0.00001 0.00000 -0.00014 -0.00015 0.00095 X3 5.13398 -0.00006 0.00000 0.00028 0.00028 5.13426 Y3 1.63203 0.00011 0.00000 0.00010 0.00010 1.63213 Z3 -0.00017 0.00001 0.00000 0.00009 0.00008 -0.00009 X4 3.81473 0.00006 0.00000 0.00023 0.00023 3.81496 Y4 3.91718 -0.00012 0.00000 0.00014 0.00013 3.91731 Z4 -0.00193 0.00000 0.00000 -0.00003 -0.00004 -0.00197 X5 1.17653 -0.00006 0.00000 -0.00025 -0.00024 1.17629 Y5 3.91723 -0.00007 0.00000 0.00021 0.00021 3.91744 Z5 -0.00268 -0.00001 0.00000 -0.00012 -0.00014 -0.00281 X6 -0.14297 0.00006 0.00000 -0.00027 -0.00027 -0.14324 Y6 1.63227 0.00007 0.00000 0.00011 0.00012 1.63239 Z6 -0.00186 0.00001 0.00000 0.00010 0.00009 -0.00177 X7 0.14997 -0.00010 0.00000 -0.00044 -0.00044 0.14953 Y7 -2.42997 -0.00017 0.00000 -0.00065 -0.00064 -2.43062 Z7 0.00082 0.00000 0.00000 0.00011 0.00010 0.00092 X8 4.84056 0.00011 0.00000 0.00052 0.00052 4.84108 Y8 -2.43019 -0.00016 0.00000 -0.00066 -0.00067 -2.43085 Z8 0.00260 0.00000 0.00000 -0.00016 -0.00018 0.00242 X9 7.18632 0.00020 0.00000 0.00083 0.00083 7.18715 Y9 1.63222 -0.00001 0.00000 -0.00019 -0.00020 1.63202 Z9 0.00031 0.00000 0.00000 0.00027 0.00025 0.00056 X10 4.84129 0.00009 0.00000 0.00019 0.00020 4.84149 Y10 5.69433 0.00019 0.00000 0.00080 0.00080 5.69514 Z10 -0.00274 0.00000 0.00000 -0.00003 -0.00004 -0.00279 X11 0.15024 -0.00009 0.00000 -0.00030 -0.00030 0.14994 Y11 5.69456 0.00018 0.00000 0.00081 0.00081 5.69537 Z11 -0.00424 0.00000 0.00000 -0.00003 -0.00004 -0.00428 X12 -2.19532 -0.00020 0.00000 -0.00081 -0.00081 -2.19614 Y12 1.63259 -0.00001 0.00000 -0.00010 -0.00010 1.63249 Z12 -0.00252 0.00000 0.00000 0.00011 0.00010 -0.00242 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-4.854010D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-127|Freq|RB3LYP|6-31G(d,p)|C6H6|CMA209|25-Jan-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||Optimisation Benzene ( 6-31gpd)||0,1|C,0.62236,-0.345314,0.000074|C,2.018641,-0.345345,0.0005 84|C,2.716783,0.863633,-0.00009|C,2.018669,2.072881,-0.001022|C,0.6225 92,2.07291,-0.001417|C,-0.075655,0.863762,-0.000985|H,0.079363,-1.2858 87,0.000436|H,2.561516,-1.285999,0.001374|H,3.802835,0.863733,0.000164 |H,2.5619,3.013312,-0.001451|H,0.079501,3.013432,-0.002242|H,-1.161714 ,0.863929,-0.001335||Version=EM64W-G09RevC.01|HF=-232.2582119|RMSD=5.5 48e-009|RMSF=9.342e-005|ZeroPoint=0.1006348|Thermal=0.1050257|Dipole=0 .0000035,0.0000026,-0.0000407|DipoleDeriv=-0.0179605,0.0857735,-0.0000 101,0.0856581,0.0807625,-0.0000824,0.0000145,-0.00006,-0.108638,-0.017 9844,-0.0857816,0.0000939,-0.0856721,0.0808099,-0.0001728,0.0000705,-0 .000138,-0.1086369,0.1302732,-0.000014,0.0000334,0.0000032,-0.0672589, 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