Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6024. 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 18-Nov-2013 ****************************************** %chk=H:\3rdyearminiproject\MAM_CB5H6_FREQ_6_31G(DP).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; -------------- B6H6 frequency -------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H -1.11849 -0.57136 0.91398 H 2.26541 -0.60698 1.15979 H 2.25161 2.71889 1.8313 H -1.13226 2.75452 1.58526 B 1.43299 1.94066 1.44269 B -0.28253 1.95872 1.31789 B 1.44 0.25453 1.1022 B -0.27556 0.27257 0.97765 B 0.6685 1.34923 0.01005 H 0.75603 1.58576 -1.15985 H 0.42038 0.67868 3.32677 C 0.49973 0.89309 2.26625 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 1 0 -1.118494 -0.571358 0.913977 2 1 0 2.265410 -0.606982 1.159787 3 1 0 2.251614 2.718890 1.831299 4 1 0 -1.132258 2.754522 1.585255 5 5 0 1.432991 1.940656 1.442686 6 5 0 -0.282532 1.958721 1.317894 7 5 0 1.439998 0.254525 1.102204 8 5 0 -0.275559 0.272571 0.977652 9 5 0 0.668503 1.349233 0.010049 10 1 0 0.756030 1.585764 -1.159846 11 1 0 0.420383 0.678682 3.326771 12 6 0 0.499730 0.893087 2.266245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.393007 0.000000 3 H 4.798421 3.393014 0.000000 4 H 3.392975 4.798425 3.392992 0.000000 5 B 3.619368 2.695072 1.194492 2.695034 0.000000 6 B 2.695048 3.619370 2.695058 1.194494 1.720151 7 B 2.695068 1.194494 2.695069 3.619368 1.720179 8 B 1.194492 2.695053 3.619364 2.695032 2.432675 9 B 2.774728 2.774669 2.774735 2.774680 1.728199 10 H 3.530971 3.530872 3.530962 3.530893 2.712452 11 H 3.122870 3.122960 3.122866 3.122929 2.483491 12 C 2.567465 2.567505 2.567456 2.567503 1.626846 6 7 8 9 10 6 B 0.000000 7 B 2.432677 0.000000 8 B 1.720150 1.720167 0.000000 9 B 1.728121 1.728118 1.728210 0.000000 10 H 2.712361 2.712357 2.712480 1.196772 0.000000 11 H 2.483581 2.483591 2.483470 3.392911 4.589683 12 C 1.626923 1.626916 1.626833 2.308024 3.504795 11 12 11 H 0.000000 12 C 1.084887 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH6B5(1-) Framework group C1[X(CH6B5)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9082907 5.9082784 5.7197312 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 163.7942973831 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 off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -166.059695687 A.U. after 14 cycles NFock= 14 Conv=0.32D-09 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 120 NOA= 19 NOB= 19 NVA= 101 NVB= 101 **** Warning!!: The largest alpha MO coefficient is 0.13272369D+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=27305426. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.92D-15 2.56D-09 XBig12= 7.03D+01 3.72D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.92D-15 2.56D-09 XBig12= 1.05D+01 7.76D-01. 36 vectors produced by pass 2 Test12= 4.92D-15 2.56D-09 XBig12= 9.00D-02 6.28D-02. 36 vectors produced by pass 3 Test12= 4.92D-15 2.56D-09 XBig12= 1.67D-04 2.65D-03. 36 vectors produced by pass 4 Test12= 4.92D-15 2.56D-09 XBig12= 2.01D-07 9.00D-05. 28 vectors produced by pass 5 Test12= 4.92D-15 2.56D-09 XBig12= 4.04D-10 4.24D-06. 3 vectors produced by pass 6 Test12= 4.92D-15 2.56D-09 XBig12= 3.77D-13 1.45D-07. 1 vectors produced by pass 7 Test12= 4.92D-15 2.56D-09 XBig12= 2.54D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 212 with 39 vectors. Isotropic polarizability for W= 0.000000 67.69 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. ********************************************************************** Alpha occ. eigenvalues -- -10.00423 -6.52631 -6.52596 -6.52596 -6.52559 Alpha occ. eigenvalues -- -6.51473 -0.61570 -0.38254 -0.30512 -0.30512 Alpha occ. eigenvalues -- -0.25064 -0.21490 -0.19708 -0.13602 -0.13602 Alpha occ. eigenvalues -- -0.13292 -0.07260 -0.07260 -0.04671 Alpha virt. eigenvalues -- 0.25299 0.25299 0.26247 0.27242 0.30949 Alpha virt. eigenvalues -- 0.34325 0.34587 0.34587 0.36977 0.39135 Alpha virt. eigenvalues -- 0.41370 0.41370 0.43157 0.43157 0.44925 Alpha virt. eigenvalues -- 0.54088 0.55616 0.59115 0.59117 0.64161 Alpha virt. eigenvalues -- 0.66096 0.66182 0.67372 0.67725 0.67725 Alpha virt. eigenvalues -- 0.72928 0.72929 0.76749 0.80791 0.83188 Alpha virt. eigenvalues -- 0.86118 0.86120 0.94474 0.98667 1.01774 Alpha virt. eigenvalues -- 1.01774 1.05758 1.05758 1.06064 1.11735 Alpha virt. eigenvalues -- 1.16625 1.19960 1.36376 1.38009 1.38010 Alpha virt. eigenvalues -- 1.39243 1.42017 1.50821 1.56960 1.56961 Alpha virt. eigenvalues -- 1.58199 1.58201 1.65650 1.76799 1.82351 Alpha virt. eigenvalues -- 1.82351 1.84134 1.85419 1.90908 1.90909 Alpha virt. eigenvalues -- 1.91013 2.05189 2.16709 2.18425 2.18427 Alpha virt. eigenvalues -- 2.19969 2.21098 2.22473 2.32004 2.32005 Alpha virt. eigenvalues -- 2.38464 2.39527 2.39531 2.45524 2.49529 Alpha virt. eigenvalues -- 2.52343 2.52344 2.54076 2.57341 2.67812 Alpha virt. eigenvalues -- 2.70863 2.70866 2.75210 2.76934 2.76936 Alpha virt. eigenvalues -- 2.80322 2.91721 3.01776 3.01779 3.26368 Alpha virt. eigenvalues -- 3.32976 3.32978 3.42065 3.55615 3.65399 Alpha virt. eigenvalues -- 4.07401 4.07404 4.11643 4.23749 4.30539 Alpha virt. eigenvalues -- 4.94780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.820744 -0.000791 -0.000152 -0.000791 0.001889 -0.005566 2 H -0.000791 0.820754 -0.000791 -0.000152 -0.005566 0.001889 3 H -0.000152 -0.000791 0.820746 -0.000791 0.319278 -0.005565 4 H -0.000791 -0.000152 -0.000791 0.820758 -0.005566 0.319274 5 B 0.001889 -0.005566 0.319278 -0.005566 3.664931 0.288502 6 B -0.005566 0.001889 -0.005565 0.319274 0.288502 3.664920 7 B -0.005567 0.319276 -0.005565 0.001889 0.288489 -0.054345 8 B 0.319277 -0.005565 0.001889 -0.005565 -0.054353 0.288505 9 B -0.002778 -0.002781 -0.002780 -0.002782 0.290776 0.290818 10 H 0.000257 0.000257 0.000257 0.000257 -0.002128 -0.002126 11 H -0.000844 -0.000844 -0.000844 -0.000843 -0.025033 -0.025032 12 C -0.008094 -0.008095 -0.008094 -0.008094 0.274420 0.274368 7 8 9 10 11 12 1 H -0.005567 0.319277 -0.002778 0.000257 -0.000844 -0.008094 2 H 0.319276 -0.005565 -0.002781 0.000257 -0.000844 -0.008095 3 H -0.005565 0.001889 -0.002780 0.000257 -0.000844 -0.008094 4 H 0.001889 -0.005565 -0.002782 0.000257 -0.000843 -0.008094 5 B 0.288489 -0.054353 0.290776 -0.002128 -0.025033 0.274420 6 B -0.054345 0.288505 0.290818 -0.002126 -0.025032 0.274368 7 B 3.664926 0.288497 0.290826 -0.002125 -0.025034 0.274379 8 B 0.288497 3.664934 0.290765 -0.002129 -0.025033 0.274419 9 B 0.290826 0.290765 3.684996 0.303408 0.012548 -0.061696 10 H -0.002125 -0.002129 0.303408 0.816364 -0.000239 0.001994 11 H -0.025034 -0.025033 0.012548 -0.000239 0.758196 0.322041 12 C 0.274379 0.274419 -0.061696 0.001994 0.322041 4.865118 Mulliken charges: 1 1 H -0.117586 2 H -0.117592 3 H -0.117588 4 H -0.117595 5 B -0.035640 6 B -0.035643 7 B -0.035646 8 B -0.035641 9 B -0.091318 10 H -0.114047 11 H 0.010960 12 C -0.192664 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B -0.153228 6 B -0.153238 7 B -0.153238 8 B -0.153227 9 B -0.205365 12 C -0.181704 APT charges: 1 1 H -0.176113 2 H -0.176118 3 H -0.176115 4 H -0.176117 5 B 0.025298 6 B 0.025252 7 B 0.025258 8 B 0.025293 9 B 0.076582 10 H -0.172275 11 H -0.043129 12 C -0.257816 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 5 B -0.150817 6 B -0.150865 7 B -0.150860 8 B -0.150820 9 B -0.095693 12 C -0.300945 Electronic spatial extent (au): = 795.9165 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9128 Y= -5.6750 Z= -4.0335 Tot= 7.5471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4217 YY= -55.1832 ZZ= -47.0541 XY= -3.3655 XZ= -2.8212 YZ= -5.7797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4646 YY= -4.2969 ZZ= 3.8322 XY= -3.3655 XZ= -2.8212 YZ= -5.7797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -85.7408 YYY= -169.4745 ZZZ= -146.9881 XYY= -32.0530 XXY= -56.0265 XXZ= -59.8818 XZZ= -29.1828 YZZ= -57.3439 YYZ= -65.2075 XYZ= -3.6216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.6213 YYYY= -618.9010 ZZZZ= -534.6876 XXXY= -94.6281 XXXZ= -104.4042 YYYX= -97.6049 YYYZ= -207.4053 ZZZX= -90.6392 ZZZY= -177.5237 XXYY= -171.9364 XXZZ= -161.6850 YYZZ= -211.9395 XXYZ= -70.5582 YYXZ= -39.2021 ZZXY= -35.3264 N-N= 1.637942973831D+02 E-N=-7.166588330930D+02 KE= 1.644439792081D+02 Exact polarizability: 69.247 -0.069 69.088 0.339 0.918 64.732 Approx polarizability: 113.249 -0.134 112.938 0.661 1.789 104.451 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 --- -10.6887 -0.0008 -0.0003 0.0003 5.1066 10.5055 Low frequencies --- 426.9327 455.9468 456.0725 Diagonal vibrational polarizability: 1.8791314 1.8729288 1.7058314 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 -- 426.9327 455.9468 456.0725 Red. masses -- 4.7027 5.6706 5.6704 Frc consts -- 0.5050 0.6946 0.6949 IR Inten -- 0.0000 1.4508 1.4489 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 0.39 0.02 -0.01 -0.13 -0.23 0.23 0.02 2 1 0.05 0.05 -0.39 0.23 0.22 0.07 0.04 0.03 -0.12 3 1 -0.05 -0.10 0.38 0.00 -0.05 0.12 -0.23 0.23 0.04 4 1 0.00 0.10 -0.38 0.23 0.23 0.05 0.02 -0.02 0.13 5 5 -0.04 -0.07 0.29 0.02 -0.02 0.01 -0.24 0.24 0.03 6 5 0.01 0.08 -0.29 0.24 0.24 0.07 0.02 0.02 0.02 7 5 0.04 0.05 -0.30 0.24 0.24 0.07 0.02 0.02 -0.01 8 5 -0.01 -0.04 0.30 0.02 -0.02 -0.02 -0.24 0.24 0.03 9 5 0.00 0.00 0.00 -0.27 -0.22 -0.06 0.22 -0.26 -0.04 10 1 0.00 0.00 0.00 -0.31 -0.26 -0.08 0.27 -0.31 -0.04 11 1 0.00 0.00 0.00 -0.27 -0.22 -0.06 0.23 -0.27 -0.04 12 6 0.00 0.00 0.00 -0.23 -0.19 -0.06 0.20 -0.23 -0.03 4 5 6 A A A Frequencies -- 641.2189 708.6811 708.7327 Red. masses -- 1.0209 1.3107 1.3105 Frc consts -- 0.2473 0.3878 0.3878 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.35 0.04 -0.01 0.16 -0.31 0.27 -0.23 -0.11 2 1 0.35 0.34 0.10 -0.25 -0.27 0.01 -0.07 0.04 -0.34 3 1 0.35 -0.35 -0.04 -0.06 0.03 0.35 0.26 -0.26 0.05 4 1 -0.35 -0.34 -0.10 -0.24 -0.24 -0.15 -0.12 -0.10 0.32 5 5 -0.01 0.01 0.00 0.05 0.05 0.07 0.03 0.00 0.02 6 5 0.01 0.01 0.00 0.00 -0.03 -0.02 -0.07 0.04 0.06 7 5 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.06 0.07 -0.05 8 5 0.01 -0.01 0.00 0.06 0.07 -0.04 0.03 0.00 -0.01 9 5 0.00 0.00 0.00 -0.06 -0.03 -0.01 0.04 -0.06 -0.01 10 1 0.00 0.00 0.00 -0.56 -0.32 -0.11 0.34 -0.55 -0.09 11 1 0.00 0.00 0.00 0.10 0.06 0.02 -0.06 0.10 0.01 12 6 0.00 0.00 0.00 0.04 0.02 0.01 -0.03 0.04 0.01 7 8 9 A A A Frequencies -- 737.4439 759.8826 759.8977 Red. masses -- 1.4003 1.1321 1.1321 Frc consts -- 0.4487 0.3852 0.3852 IR Inten -- 1.9595 0.0110 0.0111 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.06 0.48 0.19 -0.23 -0.29 -0.23 0.18 -0.29 2 1 -0.07 -0.06 0.47 0.10 0.19 0.36 0.30 0.22 -0.19 3 1 -0.07 -0.13 0.46 0.16 -0.33 0.20 -0.28 0.06 0.30 4 1 0.00 -0.13 0.46 0.14 0.31 -0.24 0.27 0.12 0.30 5 5 0.01 0.00 0.03 -0.03 -0.02 -0.02 -0.03 -0.03 -0.03 6 5 -0.01 0.00 0.03 -0.04 0.03 0.02 0.03 -0.03 -0.02 7 5 0.01 -0.02 0.03 -0.04 0.04 -0.01 0.02 -0.04 0.01 8 5 -0.01 -0.02 0.03 -0.03 -0.03 0.01 -0.03 -0.04 0.01 9 5 0.01 0.02 -0.12 0.05 -0.01 0.00 0.00 0.05 0.01 10 1 0.01 0.03 -0.13 -0.26 0.03 -0.01 -0.03 -0.26 -0.05 11 1 0.01 0.03 -0.13 0.47 -0.05 0.02 0.05 0.46 0.10 12 6 0.01 0.03 -0.13 0.02 0.00 0.00 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 787.4403 816.6977 816.9099 Red. masses -- 9.6559 4.6937 4.6883 Frc consts -- 3.5276 1.8445 1.8434 IR Inten -- 0.0000 2.1396 2.1418 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.13 -0.02 0.34 -0.34 -0.04 -0.01 -0.04 0.24 2 1 -0.13 -0.13 -0.04 0.03 0.04 -0.24 0.34 0.33 0.09 3 1 -0.13 0.13 0.02 0.34 -0.34 -0.04 0.02 0.06 -0.23 4 1 0.13 0.13 0.04 -0.01 -0.05 0.24 0.34 0.33 0.09 5 5 -0.33 0.33 0.04 -0.02 0.02 0.00 -0.06 -0.10 0.29 6 5 0.33 0.32 0.09 -0.02 0.10 -0.29 -0.02 -0.02 0.00 7 5 -0.33 -0.32 -0.09 -0.06 -0.02 0.30 -0.02 -0.02 -0.01 8 5 0.33 -0.33 -0.04 -0.02 0.02 0.00 -0.02 0.02 -0.31 9 5 0.00 0.00 0.00 -0.19 0.19 0.02 -0.19 -0.18 -0.05 10 1 0.00 0.00 0.00 0.18 -0.17 -0.02 0.17 0.17 0.05 11 1 0.00 0.00 0.00 -0.04 0.03 0.00 -0.03 -0.03 -0.01 12 6 0.00 0.00 0.00 0.22 -0.21 -0.03 0.21 0.21 0.06 13 14 15 A A A Frequencies -- 850.5927 850.9332 865.1371 Red. masses -- 1.3241 4.5974 1.2035 Frc consts -- 0.5644 1.9613 0.5307 IR Inten -- 0.0000 0.0000 0.5791 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.35 0.04 -0.22 -0.23 0.24 0.19 -0.18 0.15 2 1 -0.34 -0.34 -0.09 -0.18 0.23 -0.27 0.17 0.11 -0.26 3 1 0.35 -0.35 -0.05 0.18 0.11 0.34 0.21 -0.11 -0.18 4 1 0.34 0.34 0.10 0.22 -0.11 -0.31 0.13 -0.01 0.31 5 5 -0.07 0.06 0.01 0.21 0.21 0.05 -0.02 0.03 0.02 6 5 -0.06 -0.06 -0.02 0.21 -0.21 -0.02 0.01 -0.03 -0.03 7 5 0.06 0.06 0.02 -0.21 0.21 0.04 0.00 -0.04 0.02 8 5 0.07 -0.06 -0.01 -0.21 -0.21 -0.07 -0.01 0.04 -0.01 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.68 0.18 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.07 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 16 17 18 A A A Frequencies -- 865.1588 889.1372 910.4462 Red. masses -- 1.2035 1.2143 6.0379 Frc consts -- 0.5307 0.5656 2.9488 IR Inten -- 0.5806 0.0000 2.8323 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.09 0.31 0.04 -0.02 0.49 -0.16 -0.16 0.00 2 1 0.13 0.16 0.22 0.11 0.02 -0.48 0.15 -0.16 0.02 3 1 -0.03 0.20 -0.26 -0.11 -0.17 0.45 0.15 0.14 0.08 4 1 0.15 0.23 -0.12 -0.04 0.17 -0.46 -0.16 0.14 0.07 5 5 0.03 0.00 0.03 -0.02 -0.01 -0.07 0.16 0.16 0.01 6 5 -0.03 -0.02 0.01 -0.03 0.01 0.06 -0.15 0.16 -0.01 7 5 -0.03 -0.01 -0.02 0.02 -0.04 0.06 0.16 -0.15 -0.05 8 5 0.03 0.01 -0.02 0.03 0.04 -0.05 -0.15 -0.15 -0.08 9 5 0.02 0.10 0.02 0.00 0.00 0.00 -0.03 -0.09 0.43 10 1 -0.17 -0.67 -0.15 0.00 0.00 0.00 -0.04 -0.09 0.45 11 1 -0.07 -0.27 -0.06 0.00 0.00 0.00 0.02 0.06 -0.30 12 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.02 0.06 -0.31 19 20 21 A A A Frequencies -- 949.6244 949.6552 1028.4040 Red. masses -- 1.4109 1.4110 4.3908 Frc consts -- 0.7496 0.7497 2.7361 IR Inten -- 4.1922 4.1938 0.1985 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.06 0.32 0.19 -0.21 0.02 0.19 0.16 0.25 2 1 -0.20 -0.18 -0.10 -0.03 -0.11 0.31 -0.22 0.17 0.22 3 1 -0.03 0.07 -0.32 0.20 -0.19 -0.07 -0.22 -0.24 0.13 4 1 -0.20 -0.20 -0.01 0.02 0.02 -0.33 0.20 -0.25 0.16 5 5 -0.05 -0.07 0.06 -0.06 0.04 0.01 -0.15 -0.14 -0.10 6 5 0.04 0.06 0.00 0.06 -0.06 0.07 0.16 -0.14 -0.08 7 5 0.04 0.05 0.02 0.07 -0.03 -0.08 -0.15 0.17 -0.04 8 5 -0.04 -0.05 -0.09 -0.06 0.04 -0.01 0.16 0.16 -0.02 9 5 0.05 0.04 0.01 -0.04 0.05 0.01 -0.02 -0.06 0.31 10 1 -0.12 -0.09 -0.03 0.09 -0.12 -0.02 -0.03 -0.07 0.36 11 1 0.59 0.44 0.13 -0.46 0.59 0.08 0.01 0.03 -0.17 12 6 -0.04 -0.03 -0.01 0.03 -0.04 -0.01 0.01 0.03 -0.15 22 23 24 A A A Frequencies -- 1142.9198 1144.1328 1144.1746 Red. masses -- 3.0097 2.2807 2.2807 Frc consts -- 2.3164 1.7591 1.7591 IR Inten -- 28.4534 0.8421 0.8324 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.07 0.41 0.19 0.07 0.13 -0.12 0.21 0.06 2 1 -0.05 -0.07 0.41 0.22 0.12 0.01 -0.10 0.18 0.13 3 1 -0.05 -0.10 0.40 0.21 0.10 -0.06 -0.12 0.22 0.00 4 1 -0.02 -0.10 0.40 0.21 0.11 0.08 -0.08 0.22 -0.06 5 5 0.04 0.06 -0.14 0.09 0.13 0.05 0.11 -0.04 0.01 6 5 -0.02 0.07 -0.14 -0.03 -0.10 -0.03 -0.14 0.08 0.03 7 5 0.05 0.00 -0.15 -0.03 -0.11 -0.02 -0.14 0.09 -0.01 8 5 -0.03 -0.01 -0.16 0.09 0.14 0.01 0.11 -0.03 -0.01 9 5 0.00 -0.02 0.08 -0.10 -0.05 -0.02 0.05 -0.10 -0.02 10 1 -0.01 -0.02 0.10 0.29 0.14 0.05 -0.15 0.29 0.05 11 1 -0.04 -0.07 0.31 0.65 0.31 0.12 -0.33 0.64 0.10 12 6 -0.02 -0.06 0.29 -0.16 -0.08 -0.02 0.08 -0.16 -0.03 25 26 27 A A A Frequencies -- 2600.9425 2610.9470 2622.5568 Red. masses -- 1.0993 1.0956 1.1057 Frc consts -- 4.3816 4.4005 4.4804 IR Inten -- 197.0292 0.0021 368.6653 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.13 -0.01 0.35 0.35 0.03 0.18 0.18 0.01 2 1 0.13 -0.13 0.01 0.34 -0.36 0.02 0.45 -0.47 0.03 3 1 0.12 0.12 0.06 -0.34 -0.32 -0.16 0.17 0.17 0.08 4 1 -0.13 0.12 0.04 -0.35 0.33 0.11 0.47 -0.44 -0.14 5 5 -0.01 -0.01 0.00 0.03 0.03 0.01 -0.02 -0.02 -0.01 6 5 0.01 -0.01 0.00 0.03 -0.03 -0.01 -0.05 0.04 0.01 7 5 -0.01 0.01 0.00 -0.03 0.03 0.00 -0.04 0.05 0.00 8 5 0.01 0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.02 0.00 9 5 0.01 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.18 0.91 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 2622.5599 2645.1679 3183.0494 Red. masses -- 1.1057 1.1156 1.0930 Frc consts -- 4.4804 4.5992 6.5249 IR Inten -- 368.6523 5.3904 42.5066 Atom AN X Y Z X Y Z X Y Z 1 1 0.46 0.46 0.04 0.33 0.33 0.02 0.01 0.01 0.00 2 1 -0.18 0.18 -0.01 -0.32 0.33 -0.02 -0.01 0.01 0.00 3 1 0.45 0.43 0.21 -0.32 -0.30 -0.15 -0.01 -0.01 0.00 4 1 -0.18 0.17 0.06 0.33 -0.31 -0.10 0.01 -0.01 0.00 5 5 -0.05 -0.04 -0.02 0.03 0.03 0.02 0.00 0.00 0.00 6 5 0.02 -0.02 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 7 5 0.02 -0.02 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 8 5 -0.05 -0.05 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.03 -0.07 0.35 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.03 0.07 0.20 -0.97 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 5 and mass 11.00931 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 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 6 and mass 12.00000 Molecular mass: 73.09348 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.45911 305.45975 315.52902 X -0.19403 0.97827 -0.07305 Y 0.96426 0.17650 -0.19759 Z 0.18040 0.10878 0.97756 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28355 0.28355 0.27450 Rotational constants (GHZ): 5.90829 5.90828 5.71973 Zero-point vibrational energy 215037.1 (Joules/Mol) 51.39510 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 614.26 656.00 656.19 922.57 1019.63 (Kelvin) 1019.71 1061.02 1093.30 1093.32 1132.95 1175.04 1175.35 1223.81 1224.30 1244.74 1244.77 1279.27 1309.93 1366.30 1366.34 1479.64 1644.40 1646.15 1646.21 3742.17 3756.57 3773.27 3773.27 3805.80 4579.69 Zero-point correction= 0.081903 (Hartree/Particle) Thermal correction to Energy= 0.086951 Thermal correction to Enthalpy= 0.087895 Thermal correction to Gibbs Free Energy= 0.054712 Sum of electronic and zero-point Energies= -165.977792 Sum of electronic and thermal Energies= -165.972745 Sum of electronic and thermal Enthalpies= -165.971801 Sum of electronic and thermal Free Energies= -166.004984 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.562 21.954 69.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.784 Rotational 0.889 2.981 24.891 Vibrational 52.785 15.993 6.165 Vibration 1 0.789 1.412 0.869 Vibration 2 0.814 1.348 0.778 Vibration 3 0.814 1.347 0.778 Q Log10(Q) Ln(Q) Total Bot 0.682845D-25 -25.165678 -57.946114 Total V=0 0.321476D+13 12.507148 28.798772 Vib (Bot) 0.452616D-37 -37.344270 -85.988360 Vib (Bot) 1 0.409092D+00 -0.388179 -0.893814 Vib (Bot) 2 0.374292D+00 -0.426790 -0.982720 Vib (Bot) 3 0.374150D+00 -0.426955 -0.983099 Vib (V=0) 0.213086D+01 0.328555 0.756526 Vib (V=0) 1 0.114603D+01 0.059197 0.136305 Vib (V=0) 2 0.112458D+01 0.050988 0.117405 Vib (V=0) 3 0.112449D+01 0.050956 0.117330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245625D+08 7.390273 17.016733 Rotational 0.614214D+05 4.788320 11.025513 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000310 -0.000000562 0.000000726 2 1 0.000000542 0.000000291 0.000000160 3 1 -0.000000087 0.000000751 -0.000000803 4 1 -0.000000325 -0.000000470 -0.000000030 5 5 -0.000000736 -0.000000219 -0.000000060 6 5 0.000000024 -0.000000490 -0.000000326 7 5 -0.000000204 0.000000829 0.000000154 8 5 0.000000554 -0.000000040 0.000001109 9 5 -0.000000360 -0.000000540 0.000001026 10 1 -0.000000579 -0.000000544 -0.000000424 11 1 0.000000452 0.000000368 0.000001101 12 6 0.000000409 0.000000625 -0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002633 RMS 0.000000696 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 --- 0.01575 0.01939 0.01996 0.01996 0.02315 Eigenvalues --- 0.02316 0.03068 0.03213 0.03213 0.08592 Eigenvalues --- 0.09575 0.09579 0.11494 0.12474 0.12478 Eigenvalues --- 0.12510 0.13836 0.14908 0.20631 0.20634 Eigenvalues --- 0.24869 0.25715 0.28586 0.28602 0.64414 Eigenvalues --- 0.66227 0.71474 0.71480 0.77083 0.97251 Angle between quadratic step and forces= 61.43 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.11365 0.00000 0.00000 0.00000 0.00000 -2.11365 Y1 -1.07971 0.00000 0.00000 0.00000 0.00000 -1.07971 Z1 1.72717 0.00000 0.00000 0.00000 0.00000 1.72717 X2 4.28100 0.00000 0.00000 0.00000 0.00000 4.28101 Y2 -1.14703 0.00000 0.00000 0.00000 0.00000 -1.14703 Z2 2.19168 0.00000 0.00000 0.00000 0.00000 2.19168 X3 4.25493 0.00000 0.00000 0.00000 0.00000 4.25494 Y3 5.13796 0.00000 0.00000 0.00000 0.00000 5.13796 Z3 3.46065 0.00000 0.00000 0.00000 0.00000 3.46065 X4 -2.13966 0.00000 0.00000 0.00000 0.00000 -2.13966 Y4 5.20529 0.00000 0.00000 0.00000 0.00000 5.20529 Z4 2.99570 0.00000 0.00000 0.00000 0.00000 2.99570 X5 2.70796 0.00000 0.00000 0.00000 0.00000 2.70796 Y5 3.66731 0.00000 0.00000 0.00000 0.00000 3.66731 Z5 2.72628 0.00000 0.00000 0.00001 0.00001 2.72629 X6 -0.53391 0.00000 0.00000 0.00000 0.00000 -0.53391 Y6 3.70145 0.00000 0.00000 0.00000 0.00000 3.70145 Z6 2.49046 0.00000 0.00000 0.00000 0.00000 2.49046 X7 2.72120 0.00000 0.00000 0.00000 0.00000 2.72120 Y7 0.48098 0.00000 0.00000 0.00000 0.00000 0.48098 Z7 2.08286 0.00000 0.00000 0.00000 0.00000 2.08286 X8 -0.52073 0.00000 0.00000 0.00000 0.00000 -0.52073 Y8 0.51508 0.00000 0.00000 0.00000 0.00000 0.51509 Z8 1.84749 0.00000 0.00000 0.00000 0.00000 1.84750 X9 1.26329 0.00000 0.00000 0.00000 0.00000 1.26329 Y9 2.54968 0.00000 0.00000 0.00000 0.00000 2.54968 Z9 0.01899 0.00000 0.00000 0.00000 0.00000 0.01899 X10 1.42869 0.00000 0.00000 0.00000 0.00000 1.42869 Y10 2.99666 0.00000 0.00000 0.00000 0.00000 2.99666 Z10 -2.19179 0.00000 0.00000 0.00000 0.00000 -2.19179 X11 0.79441 0.00000 0.00000 0.00000 0.00000 0.79441 Y11 1.28252 0.00000 0.00000 0.00000 0.00000 1.28252 Z11 6.28669 0.00000 0.00000 0.00000 0.00000 6.28669 X12 0.94435 0.00000 0.00000 0.00000 0.00000 0.94435 Y12 1.68769 0.00000 0.00000 0.00000 0.00000 1.68769 Z12 4.28258 0.00000 0.00000 0.00000 0.00000 4.28258 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-7.978033D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d,p)|C1H6B5(1-)|AM141 0|18-Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine scf=conver=9||B6H6 frequency||-1,1|H,-1.118494,-0.571358,0.9 13977|H,2.26541,-0.606982,1.159787|H,2.251614,2.71889,1.831299|H,-1.13 2258,2.754522,1.585255|B,1.432991,1.940656,1.442686|B,-0.282532,1.9587 21,1.317894|B,1.439998,0.254525,1.102204|B,-0.275559,0.272571,0.977652 |B,0.668503,1.349233,0.010049|H,0.75603,1.585764,-1.159846|H,0.420383, 0.678682,3.326771|C,0.49973,0.893087,2.266245||Version=EM64W-G09RevD.0 1|HF=-166.0596957|RMSD=3.184e-010|RMSF=6.961e-007|ZeroPoint=0.0819033| Thermal=0.0869508|Dipole=-0.0551513,-0.1490671,0.7373162|DipoleDeriv=- 0.2290834,-0.1981581,-0.0254873,-0.2029596,-0.2323163,-0.0210645,0.012 5025,0.0173337,-0.0669408,-0.2192357,0.1932955,0.0024993,0.2036589,-0. 240728,0.0081897,-0.0346903,0.0462814,-0.0683909,-0.2161178,-0.1791244 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:26:53 2013.