Entering Link 1 = C:\G09W\l1.exe PID= 3224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 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 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\benzene\benzene_opt_fre.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.31667 0.91176 0.00007 C -0.92039 0.91172 0.00058 C -0.22224 2.1207 -0.00009 C -0.92036 3.32995 -0.00102 C -2.31644 3.32998 -0.00142 C -3.01468 2.12083 -0.00099 H -2.85967 -0.02882 0.00044 H -0.37751 -0.02893 0.00137 H 0.86381 2.1208 0.00016 H -0.37713 4.27038 -0.00145 H -2.85953 4.2705 -0.00224 H -4.10074 2.121 -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 -2.316667 0.911755 0.000074 2 6 0 -0.920386 0.911724 0.000584 3 6 0 -0.222244 2.120702 -0.000090 4 6 0 -0.920359 3.329950 -0.001022 5 6 0 -2.316435 3.329979 -0.001417 6 6 0 -3.014682 2.120831 -0.000985 7 1 0 -2.859665 -0.028818 0.000436 8 1 0 -0.377512 -0.028930 0.001374 9 1 0 0.863808 2.120802 0.000164 10 1 0 -0.377127 4.270381 -0.001451 11 1 0 -2.859526 4.270501 -0.002242 12 1 0 -4.100741 2.120998 -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 1.396076 0.000000 6 C 1.396098 2.418268 2.792438 2.418296 1.396276 7 H 1.086059 2.155324 3.402415 3.878432 3.402443 8 H 2.155275 1.086068 2.155233 3.402464 3.878363 9 H 3.402531 2.155277 1.086052 2.155294 3.402361 10 H 3.878426 3.402310 2.155252 1.086053 2.155289 11 H 3.402334 3.878357 3.402484 2.155228 1.086062 12 H 2.155270 3.402500 3.878497 3.402410 2.155315 6 7 8 9 10 6 C 0.000000 7 H 2.155232 0.000000 8 H 3.402373 2.482153 0.000000 9 H 3.878490 4.299432 2.482383 0.000000 10 H 3.402538 4.964485 4.299312 2.482058 0.000000 11 H 2.155262 4.299320 4.964425 4.299352 2.482399 12 H 1.086059 2.482334 4.299376 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): 5.6910663 5.6906845 2.8454377 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 203.2669471564 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 = 0.5496D-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 0.10775957D+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 5.34D+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 9.15D-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 9.33D-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 -- 0.16191 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 0.549612 2 C 0.549447 4.803153 0.549626 -0.035801 -0.040531 -0.035803 3 C -0.035801 0.549626 4.803176 0.549451 -0.035803 -0.040519 4 C -0.040527 -0.035801 0.549451 4.803161 0.549611 -0.035801 5 C -0.035801 -0.040531 -0.035803 0.549611 4.803149 0.549463 6 C 0.549612 -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 0.634520 -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 -0.084409 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 0.000002 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 -0.015271 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 0.015250 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 0.000065 4 C -0.000030 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): = 1525.5552 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= -31.4721 YY= -31.4731 ZZ= -38.5312 XY= 0.0005 XZ= 0.0024 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3523 ZZ= -4.7057 XY= 0.0005 XZ= 0.0024 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 152.8091 YYY= -200.2498 ZZZ= 0.0554 XYY= 50.9402 XXY= -66.7455 XXZ= 0.0069 XZZ= 62.3613 YZZ= -81.7178 YYZ= -0.0046 XYZ= 0.0121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.3055 YYYY= -1120.0718 ZZZZ= -39.8988 XXXY= 324.0714 XXXZ= -0.0812 YYYX= 324.1035 YYYZ= 0.0911 ZZZX= -0.1350 ZZZY= 0.2080 XXYY= -314.2187 XXZZ= -161.3396 YYZZ= -233.7161 XXYZ= 0.0225 YYXZ= 0.0076 ZZXY= 132.2566 N-N= 2.032669471564D+02 E-N=-9.439056175582D+02 KE= 2.299468349225D+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 --- -14.2246 -2.7148 0.0006 0.0007 0.0010 10.0085 Low frequencies --- 413.7274 414.5533 621.0441 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 -- 413.7274 414.5533 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 0.03 -0.22 0.00 4 5 6 A A A Frequencies -- 621.0724 692.8447 718.2184 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 0.03 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 -0.03 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 -- 863.6386 864.4924 973.4271 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 0.29 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 -0.29 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 -- 973.9339 1012.3926 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 -- 1019.9572 1066.3622 1066.7744 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 -0.38 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 -- 1179.3397 1202.1886 1202.4312 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 -0.42 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 0.23 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 -- 1356.1228 1380.3544 1524.3565 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 -- 1524.7343 1653.1596 1653.2196 Red. masses -- 2.0372 5.4024 5.4020 Frc consts -- 2.7904 8.6990 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 0.17 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 -0.17 -0.07 0.00 5 6 0.09 0.11 0.00 0.13 -0.10 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 -0.04 0.21 0.00 8 1 -0.43 -0.18 0.00 -0.02 0.18 0.00 0.37 0.18 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 0.02 -0.18 0.00 -0.37 -0.18 0.00 12 1 -0.12 0.00 0.00 -0.11 -0.32 0.00 -0.13 0.27 0.00 25 26 27 A A A Frequencies -- 3175.3098 3184.8471 3184.9010 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 0.12 -0.20 0.00 9 1 -0.41 0.00 0.00 0.47 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 -- 3200.5014 3200.5798 3211.1279 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6102 6.6106 6.6811 IR Inten -- 46.6047 46.5734 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 0.03 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 -0.32 0.00 -0.22 -0.38 0.00 -0.20 -0.35 0.00 8 1 0.28 -0.49 0.00 -0.05 0.09 0.00 0.20 -0.35 0.00 9 1 0.19 0.00 0.00 -0.54 0.00 0.00 0.41 0.00 0.00 10 1 -0.19 -0.32 0.00 -0.22 -0.38 0.00 0.20 0.35 0.00 11 1 0.28 -0.49 0.00 -0.05 0.10 0.00 -0.20 0.35 0.00 12 1 0.19 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 -- 317.11829 317.13956 634.25785 X 0.96880 -0.24785 -0.00032 Y 0.24785 0.96880 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 1456.61 1464.59 1467.49 1534.26 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 4604.91 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 0.220436D-33 -33.656717 -77.497456 Total V=0 0.428508D+13 12.631959 29.086160 Vib (Bot) 0.899660D-46 -46.045922 -106.024653 Vib (Bot) 1 0.426434D+00 -0.370148 -0.852297 Vib (Bot) 2 0.425319D+00 -0.371285 -0.854915 Vib (V=0) 0.174886D+01 0.242754 0.558962 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 0.000099246 0.000024309 -0.000002681 2 6 -0.000102583 -0.000017485 -0.000014156 3 6 -0.000060840 0.000107362 0.000010943 4 6 0.000061458 -0.000120260 -0.000000458 5 6 -0.000057680 -0.000074687 -0.000014831 6 6 0.000057494 0.000073767 0.000014858 7 1 -0.000102370 -0.000171704 0.000003513 8 1 0.000106639 -0.000165007 0.000000265 9 1 0.000202713 -0.000012933 0.000002705 10 1 0.000087314 0.000185030 -0.000001223 11 1 -0.000093582 0.000177321 0.000004310 12 1 -0.000197810 -0.000005714 -0.000003246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202713 RMS 0.000093430 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 0.95144 Eigenvalues --- 1.03861 1.11373 1.11397 1.29161 1.29181 Angle between quadratic step and forces= 38.10 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000004 -0.000016 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.37787 0.00010 0.00000 -0.00003 -0.00003 -4.37790 Y1 1.72297 0.00002 0.00000 -0.00025 -0.00025 1.72272 Z1 0.00014 0.00000 0.00000 -0.00002 -0.00003 0.00011 X2 -1.73928 -0.00010 0.00000 0.00005 0.00005 -1.73923 Y2 1.72291 -0.00002 0.00000 -0.00032 -0.00032 1.72259 Z2 0.00110 -0.00001 0.00000 -0.00014 -0.00015 0.00095 X3 -0.41998 -0.00006 0.00000 0.00028 0.00028 -0.41970 Y3 4.00755 0.00011 0.00000 0.00010 0.00010 4.00764 Z3 -0.00017 0.00001 0.00000 0.00009 0.00008 -0.00009 X4 -1.73923 0.00006 0.00000 0.00023 0.00023 -1.73900 Y4 6.29269 -0.00012 0.00000 0.00014 0.00013 6.29283 Z4 -0.00193 0.00000 0.00000 -0.00003 -0.00004 -0.00197 X5 -4.37743 -0.00006 0.00000 -0.00025 -0.00024 -4.37767 Y5 6.29275 -0.00007 0.00000 0.00021 0.00021 6.29296 Z5 -0.00268 -0.00001 0.00000 -0.00012 -0.00014 -0.00281 X6 -5.69692 0.00006 0.00000 -0.00027 -0.00027 -5.69720 Y6 4.00779 0.00007 0.00000 0.00011 0.00012 4.00791 Z6 -0.00186 0.00001 0.00000 0.00010 0.00009 -0.00177 X7 -5.40398 -0.00010 0.00000 -0.00044 -0.00044 -5.40443 Y7 -0.05446 -0.00017 0.00000 -0.00065 -0.00064 -0.05510 Z7 0.00082 0.00000 0.00000 0.00011 0.00010 0.00092 X8 -0.71339 0.00011 0.00000 0.00052 0.00052 -0.71288 Y8 -0.05467 -0.00017 0.00000 -0.00066 -0.00067 -0.05534 Z8 0.00260 0.00000 0.00000 -0.00016 -0.00018 0.00242 X9 1.63236 0.00020 0.00000 0.00083 0.00083 1.63319 Y9 4.00773 -0.00001 0.00000 -0.00019 -0.00020 4.00754 Z9 0.00031 0.00000 0.00000 0.00027 0.00025 0.00056 X10 -0.71267 0.00009 0.00000 0.00019 0.00020 -0.71247 Y10 8.06985 0.00019 0.00000 0.00080 0.00080 8.07065 Z10 -0.00274 0.00000 0.00000 -0.00003 -0.00004 -0.00279 X11 -5.40372 -0.00009 0.00000 -0.00030 -0.00030 -5.40402 Y11 8.07008 0.00018 0.00000 0.00081 0.00081 8.07089 Z11 -0.00424 0.00000 0.00000 -0.00003 -0.00004 -0.00428 X12 -7.74928 -0.00020 0.00000 -0.00082 -0.00081 -7.75009 Y12 4.00811 -0.00001 0.00000 -0.00010 -0.00010 4.00801 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 0.000834 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-4.855235D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|RB3LYP|6-31G(d,p)|C6H6|MC1210|24-Jan-2013|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||Title Card Required| |0,1|C,-2.316667,0.911755,0.000074|C,-0.920386,0.911724,0.000584|C,-0. 222244,2.120702,-0.00009|C,-0.920359,3.32995,-0.001022|C,-2.316435,3.3 29979,-0.001417|C,-3.014682,2.120831,-0.000985|H,-2.859665,-0.028818,0 .000436|H,-0.377512,-0.02893,0.001374|H,0.863808,2.120802,0.000164|H,- 0.377127,4.270381,-0.001451|H,-2.859526,4.270501,-0.002242|H,-4.100741 ,2.120998,-0.001335||Version=EM64W-G09RevC.01|HF=-232.2582119|RMSD=5.4 96e-009|RMSF=9.343e-005|ZeroPoint=0.1006348|Thermal=0.1050257|Dipole=0 .0000035,0.0000024,-0.0000407|DipoleDeriv=-0.0179603,0.0857738,-0.0000 101,0.0856586,0.0807628,-0.0000824,0.0000145,-0.00006,-0.1086381,-0.01 79843,-0.0857813,0.0000939,-0.0856722,0.0808095,-0.0001728,0.0000705,- 0.000138,-0.1086368,0.1302728,-0.000014,0.0000334,0.0000032,-0.0672589 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SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 5 minutes 11.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 14:16:33 2013.