Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder 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; ----------------------- frequency Boratabenzene ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -0.76336 1.87779 0.00007 C 0.64179 1.88277 0.00053 C 1.34885 3.09707 -0.00004 C 0.70062 4.33663 -0.0011 C -1.51255 3.05907 -0.00098 H -1.26565 0.90264 0.00056 H 1.18747 0.93748 0.00134 H 2.44449 3.04433 0.00036 H 1.35117 5.21968 -0.00148 H -2.60259 2.93737 -0.00126 B -0.81207 4.40137 -0.00165 H -1.42123 5.45661 -0.00257 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 -0.763363 1.877788 0.000074 2 6 0 0.641786 1.882770 0.000530 3 6 0 1.348852 3.097069 -0.000040 4 6 0 0.700621 4.336627 -0.001096 5 6 0 -1.512553 3.059071 -0.000975 6 1 0 -1.265648 0.902638 0.000560 7 1 0 1.187465 0.937475 0.001339 8 1 0 2.444493 3.044327 0.000359 9 1 0 1.351174 5.219676 -0.001477 10 1 0 -2.602590 2.937373 -0.001259 11 5 0 -0.812072 4.401374 -0.001649 12 1 0 -1.421228 5.456612 -0.002570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405158 0.000000 3 C 2.438872 1.405156 0.000000 4 C 2.861667 2.454563 1.398824 0.000000 5 C 1.398827 2.454560 2.861657 2.555443 0.000000 6 H 1.096908 2.144519 3.413376 3.957082 2.170522 7 H 2.165622 1.091489 2.165616 3.433840 3.433842 8 H 3.413379 2.144520 1.096910 2.170514 3.957074 9 H 3.954679 3.411477 2.122609 1.096811 3.587359 10 H 2.122611 3.411476 3.954668 3.587355 1.096810 11 B 2.524057 2.908105 2.524046 1.514078 1.514084 12 H 3.638788 4.126546 3.638790 2.399294 2.399280 6 7 8 9 10 6 H 0.000000 7 H 2.453360 0.000000 8 H 4.283921 2.453354 0.000000 9 H 5.048225 4.285330 2.434644 0.000000 10 H 2.434659 4.285337 5.048216 4.565212 0.000000 11 B 3.528015 3.999594 3.528002 2.312845 2.312845 12 H 4.556632 5.218035 4.556635 2.782508 2.782478 11 12 11 B 0.000000 12 H 1.218441 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5097031 5.3411304 2.7120537 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3720533791 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= 1.04D-03 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) = -219.020522932 A.U. after 15 cycles NFock= 15 Conv=0.24D-09 -V/T= 2.0096 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 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=27305454. 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= 1.11D+02 6.55D+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= 1.90D+01 1.37D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.21D-01 7.20D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.65D-04 3.30D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.25D-07 7.74D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.73D-10 2.68D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.32D-13 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 65.47 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 -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13209 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41019 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50922 0.51675 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73806 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00623 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18821 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55974 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84652 1.86832 2.00413 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08976 2.11660 2.11760 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20394 2.28186 2.36343 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50354 2.52050 2.53013 2.53655 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60333 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73908 2.74838 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93108 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31690 3.41496 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66281 3.86816 4.07554 4.38386 Alpha virt. eigenvalues -- 4.41709 4.61102 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860421 0.528388 -0.039742 -0.031097 0.574413 0.322490 2 C 0.528388 4.990319 0.528392 -0.037409 -0.037409 -0.070278 3 C -0.039742 0.528392 4.860415 0.574412 -0.031097 0.007307 4 C -0.031097 -0.037409 0.574412 4.812618 -0.011775 0.000212 5 C 0.574413 -0.037409 -0.031097 -0.011775 4.812621 -0.052681 6 H 0.322490 -0.070278 0.007307 0.000212 -0.052681 0.836437 7 H -0.054929 0.340042 -0.054929 0.006201 0.006201 -0.009969 8 H 0.007307 -0.070277 0.322490 -0.052681 0.000212 -0.000271 9 H 0.000827 0.008780 -0.043544 0.310668 0.003114 0.000018 10 H -0.043545 0.008780 0.000827 0.003114 0.310668 -0.016106 11 B -0.017381 -0.078130 -0.017382 0.559745 0.559743 0.009123 12 H 0.001129 0.001589 0.001128 -0.026250 -0.026252 -0.000189 7 8 9 10 11 12 1 C -0.054929 0.007307 0.000827 -0.043545 -0.017381 0.001129 2 C 0.340042 -0.070277 0.008780 0.008780 -0.078130 0.001589 3 C -0.054929 0.322490 -0.043544 0.000827 -0.017382 0.001128 4 C 0.006201 -0.052681 0.310668 0.003114 0.559745 -0.026250 5 C 0.006201 0.000212 0.003114 0.310668 0.559743 -0.026252 6 H -0.009969 -0.000271 0.000018 -0.016106 0.009123 -0.000189 7 H 0.803714 -0.009969 -0.000283 -0.000283 0.000675 0.000012 8 H -0.009969 0.836438 -0.016107 0.000018 0.009124 -0.000189 9 H -0.000283 -0.016107 0.840713 -0.000154 -0.060624 -0.002386 10 H -0.000283 0.000018 -0.000154 0.840712 -0.060623 -0.002386 11 B 0.000675 0.009124 -0.060624 -0.060623 3.844642 0.320822 12 H 0.000012 -0.000189 -0.002386 -0.002386 0.320822 0.957651 Mulliken charges: 1 1 C -0.108281 2 C -0.112788 3 C -0.108280 4 C -0.107758 5 C -0.107759 6 H -0.026096 7 H -0.026483 8 H -0.026096 9 H -0.041023 10 H -0.041023 11 B -0.069734 12 H -0.224679 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134377 2 C -0.139271 3 C -0.134376 4 C -0.148781 5 C -0.148782 11 B -0.294413 APT charges: 1 1 C 0.135010 2 C -0.261621 3 C 0.135011 4 C -0.221402 5 C -0.221370 6 H -0.095716 7 H -0.072739 8 H -0.095724 9 H -0.093110 10 H -0.093118 11 B 0.163301 12 H -0.278521 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039294 2 C -0.334360 3 C 0.039287 4 C -0.314512 5 C -0.314488 11 B -0.115220 Electronic spatial extent (au): = 1927.6368 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6421 Y= -17.2283 Z= 0.0045 Tot= 17.3064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5207 YY= -108.9642 ZZ= -41.9730 XY= 7.8033 XZ= -0.0038 YZ= 0.0203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9652 YY= -43.4782 ZZ= 23.5129 XY= 7.8033 XZ= -0.0038 YZ= 0.0203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.9994 YYY= -677.4142 ZZZ= 0.0683 XYY= 42.4151 XXY= -147.3168 XXZ= 0.0297 XZZ= 3.2291 YZZ= -131.2851 YYZ= 0.1205 XYZ= -0.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.7589 YYYY= -4130.2040 ZZZZ= -47.1656 XXXY= 56.4277 XXXZ= -0.0675 YYYX= 238.0333 YYYZ= 0.8089 ZZZX= -0.0631 ZZZY= 0.3295 XXYY= -609.9738 XXZZ= -71.7230 YYZZ= -483.1873 XXYZ= 0.1399 YYXZ= -0.1208 ZZXY= 11.0290 N-N= 1.883720533791D+02 E-N=-8.921758729219D+02 KE= 2.169336620049D+02 Exact polarizability: 84.077 -1.227 85.493 0.020 -0.040 26.845 Approx polarizability: 137.994 -2.618 141.018 0.034 -0.069 40.286 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 --- -5.5238 -3.3620 0.0006 0.0007 0.0008 4.1279 Low frequencies --- 371.2048 404.4370 565.0811 Diagonal vibrational polarizability: 2.2278494 2.7430722 2.8337187 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 -- 371.2048 404.4370 565.0811 Red. masses -- 2.6877 3.2193 5.7670 Frc consts -- 0.2182 0.3103 1.0850 IR Inten -- 2.3049 0.0000 0.1557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.22 0.09 0.30 0.00 2 6 0.00 0.00 0.21 0.00 0.00 0.00 0.12 0.07 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.22 0.31 -0.07 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.23 -0.09 -0.30 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.30 0.07 0.00 6 1 0.00 0.00 -0.20 0.00 0.00 0.52 0.23 0.22 0.00 7 1 0.00 0.00 0.38 0.00 0.00 0.00 -0.18 -0.10 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 -0.52 0.31 0.08 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.36 -0.32 -0.12 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 -0.36 -0.26 -0.22 0.00 11 5 0.00 0.00 0.25 0.00 0.00 0.00 -0.14 -0.08 0.00 12 1 0.00 0.00 0.62 0.00 0.00 0.00 0.25 0.14 0.00 4 5 6 A A A Frequencies -- 568.3283 607.6327 710.7211 Red. masses -- 6.2920 1.4180 2.2833 Frc consts -- 1.1974 0.3085 0.6795 IR Inten -- 0.0890 11.3926 3.3342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 2 6 -0.16 0.28 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 3 6 0.15 0.13 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 4 6 0.25 0.13 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 5 6 -0.24 -0.15 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 6 1 0.10 -0.22 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 7 1 -0.16 0.27 0.00 0.00 0.00 -0.27 0.00 0.00 -0.59 8 1 0.14 -0.20 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 9 1 0.05 0.27 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 10 1 -0.26 0.10 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 11 5 0.19 -0.33 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 12 1 0.19 -0.32 0.00 0.00 0.00 -0.54 0.00 0.00 -0.18 7 8 9 A A A Frequencies -- 756.0270 814.6851 873.3965 Red. masses -- 1.2425 1.2467 1.4375 Frc consts -- 0.4184 0.4875 0.6461 IR Inten -- 7.2228 0.0000 27.8473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 2 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 6 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 7 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 8 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 9 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 10 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 11 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 12 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 10 11 12 A A A Frequencies -- 905.9406 917.1175 950.7253 Red. masses -- 3.5409 1.2954 6.0047 Frc consts -- 1.7122 0.6419 3.1978 IR Inten -- 0.1178 0.8684 0.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 0.00 0.07 0.00 0.18 0.31 0.00 2 6 0.07 -0.12 0.00 -0.02 -0.01 0.00 0.11 -0.19 0.00 3 6 0.05 -0.05 0.00 0.06 -0.03 0.00 -0.36 0.00 0.00 4 6 0.20 0.16 0.00 0.05 0.03 0.00 0.07 0.14 0.00 5 6 -0.24 -0.10 0.00 0.05 0.03 0.00 -0.16 0.01 0.00 6 1 0.12 -0.13 0.00 -0.06 0.10 0.00 0.09 0.35 0.00 7 1 0.07 -0.12 0.00 -0.17 -0.10 0.00 0.10 -0.17 0.00 8 1 0.05 -0.17 0.00 0.06 -0.10 0.00 -0.35 0.10 0.00 9 1 0.54 -0.07 0.00 0.13 -0.02 0.00 0.26 -0.03 0.00 10 1 -0.21 -0.50 0.00 0.05 0.12 0.00 -0.11 -0.24 0.00 11 5 -0.14 0.24 0.00 -0.08 -0.05 0.00 0.16 -0.28 0.00 12 1 -0.15 0.26 0.00 -0.81 -0.47 0.00 0.16 -0.27 0.00 13 14 15 A A A Frequencies -- 951.3668 960.3982 1012.2935 Red. masses -- 1.3066 1.1663 2.3586 Frc consts -- 0.6968 0.6338 1.4241 IR Inten -- 0.0000 1.8192 3.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.06 0.11 0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.13 0.22 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 -0.12 -0.07 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.05 0.03 -0.10 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.05 0.07 -0.08 0.00 6 1 0.00 0.00 0.53 0.00 0.00 0.53 0.39 -0.06 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.32 -0.13 0.23 0.00 8 1 0.00 0.00 -0.53 0.00 0.00 0.53 -0.14 -0.37 0.00 9 1 0.00 0.00 0.45 0.00 0.00 -0.38 0.36 -0.34 0.00 10 1 0.00 0.00 -0.45 0.00 0.00 -0.39 0.12 -0.48 0.00 11 5 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.15 -0.02 0.04 0.00 16 17 18 A A A Frequencies -- 1084.7697 1175.1296 1179.8321 Red. masses -- 1.3625 1.0797 1.1584 Frc consts -- 0.9446 0.8785 0.9500 IR Inten -- 3.3514 0.9446 1.0088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.04 -0.01 0.00 0.07 -0.01 0.00 2 6 0.08 0.04 0.00 -0.05 -0.03 0.00 0.00 -0.01 0.00 3 6 -0.06 0.01 0.00 0.01 0.04 0.00 -0.02 -0.06 0.00 4 6 0.00 -0.09 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 5 6 -0.08 0.05 0.00 0.01 -0.02 0.00 -0.03 0.03 0.00 6 1 0.19 -0.17 0.00 0.39 -0.20 0.00 0.49 -0.24 0.00 7 1 0.38 0.22 0.00 -0.62 -0.36 0.00 0.00 -0.01 0.00 8 1 -0.05 0.25 0.00 0.03 0.44 0.00 -0.04 -0.54 0.00 9 1 0.39 -0.38 0.00 0.16 -0.11 0.00 -0.34 0.28 0.00 10 1 -0.13 0.52 0.00 -0.02 0.19 0.00 -0.08 0.44 0.00 11 5 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 12 1 -0.22 -0.13 0.00 0.08 0.05 0.00 -0.01 0.02 0.00 19 20 21 A A A Frequencies -- 1227.3881 1333.4618 1449.0146 Red. masses -- 2.3768 2.2844 1.9903 Frc consts -- 2.1096 2.3932 2.4622 IR Inten -- 1.3503 30.6873 9.1244 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 0.06 -0.07 0.00 -0.07 -0.05 0.00 2 6 -0.04 -0.02 0.00 -0.14 -0.08 0.00 0.02 -0.04 0.00 3 6 0.01 0.07 0.00 -0.03 0.09 0.00 0.08 0.04 0.00 4 6 0.09 0.03 0.00 0.16 -0.11 0.00 -0.16 0.09 0.00 5 6 0.07 0.06 0.00 -0.01 0.19 0.00 0.00 0.18 0.00 6 1 -0.21 0.12 0.00 0.34 -0.21 0.00 0.32 -0.26 0.00 7 1 0.06 0.04 0.00 0.27 0.16 0.00 0.03 -0.05 0.00 8 1 0.00 -0.24 0.00 -0.02 0.40 0.00 0.06 -0.40 0.00 9 1 0.39 -0.18 0.00 -0.38 0.28 0.00 0.41 -0.33 0.00 10 1 0.04 0.42 0.00 0.06 -0.47 0.00 0.08 -0.52 0.00 11 5 -0.28 -0.16 0.00 -0.04 -0.02 0.00 0.05 -0.08 0.00 12 1 0.53 0.31 0.00 -0.14 -0.08 0.00 0.06 -0.11 0.00 22 23 24 A A A Frequencies -- 1463.0017 1564.5510 1591.9528 Red. masses -- 2.0556 4.1854 4.2818 Frc consts -- 2.5922 6.0362 6.3934 IR Inten -- 13.8759 7.2380 40.2420 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.13 0.00 -0.20 -0.07 0.00 -0.25 0.19 0.00 2 6 0.05 0.03 0.00 0.32 0.19 0.00 0.08 -0.14 0.00 3 6 -0.05 0.17 0.00 -0.16 -0.14 0.00 -0.03 0.31 0.00 4 6 0.01 -0.10 0.00 0.15 -0.02 0.00 0.08 -0.17 0.00 5 6 -0.08 0.06 0.00 0.06 0.14 0.00 0.10 -0.16 0.00 6 1 -0.48 0.18 0.00 0.05 -0.21 0.00 0.52 -0.23 0.00 7 1 -0.48 -0.28 0.00 -0.54 -0.31 0.00 0.09 -0.16 0.00 8 1 -0.09 -0.51 0.00 -0.15 0.15 0.00 -0.06 -0.57 0.00 9 1 -0.06 -0.07 0.00 -0.22 0.24 0.00 -0.07 -0.07 0.00 10 1 -0.09 -0.02 0.00 0.10 -0.32 0.00 0.09 0.03 0.00 11 5 0.07 0.04 0.00 -0.13 -0.07 0.00 -0.03 0.05 0.00 12 1 -0.18 -0.10 0.00 0.08 0.04 0.00 -0.03 0.04 0.00 25 26 27 A A A Frequencies -- 2446.8322 3027.4488 3029.6629 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8617 5.8263 5.8541 IR Inten -- 368.3061 108.0209 0.1110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 6 1 0.01 0.00 0.00 -0.24 -0.46 0.00 0.24 0.46 0.00 7 1 0.00 0.00 0.00 -0.09 0.15 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.54 -0.02 0.00 0.50 -0.02 0.00 9 1 -0.01 -0.03 0.00 -0.27 -0.37 0.00 -0.28 -0.39 0.00 10 1 0.03 -0.01 0.00 0.43 0.05 0.00 -0.49 -0.05 0.00 11 5 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.50 0.86 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3059.7551 3061.3899 3116.3285 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0277 6.0110 6.2524 IR Inten -- 379.4826 10.4778 111.8908 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.02 0.03 0.00 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.04 -0.07 0.00 3 6 0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 4 6 0.03 0.04 0.00 -0.03 -0.04 0.00 0.00 0.01 0.00 5 6 0.04 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 6 1 -0.22 -0.42 0.00 -0.19 -0.37 0.00 0.11 0.20 0.00 7 1 0.01 0.00 0.00 -0.15 0.25 0.00 -0.47 0.81 0.00 8 1 -0.50 0.02 0.00 0.39 -0.02 0.00 -0.22 0.01 0.00 9 1 -0.31 -0.42 0.00 0.31 0.42 0.00 -0.05 -0.07 0.00 10 1 -0.49 -0.05 0.00 -0.55 -0.06 0.00 0.09 0.01 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 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 1 and mass 1.00783 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 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.55689 337.89499 665.45188 X 0.86603 -0.50000 -0.00033 Y 0.50000 0.86603 0.00067 Z -0.00005 -0.00075 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26442 0.25633 0.13016 Rotational constants (GHZ): 5.50970 5.34113 2.71205 Zero-point vibrational energy 246310.3 (Joules/Mol) 58.86959 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.08 581.89 813.02 817.70 874.25 (Kelvin) 1022.57 1087.75 1172.15 1256.62 1303.44 1319.53 1367.88 1368.80 1381.80 1456.46 1560.74 1690.75 1697.51 1765.94 1918.55 2084.81 2104.93 2251.04 2290.46 3520.44 4355.82 4359.00 4402.30 4404.65 4483.70 Zero-point correction= 0.093815 (Hartree/Particle) Thermal correction to Energy= 0.098517 Thermal correction to Enthalpy= 0.099461 Thermal correction to Gibbs Free Energy= 0.066169 Sum of electronic and zero-point Energies= -218.926708 Sum of electronic and thermal Energies= -218.922006 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.954354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.843 70.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.043 12.881 5.327 Vibration 1 0.743 1.531 1.075 Vibration 2 0.770 1.461 0.946 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.366948D-30 -30.435396 -70.080089 Total V=0 0.520305D+13 12.716258 29.280267 Vib (Bot) 0.142069D-42 -42.847502 -98.660020 Vib (Bot) 1 0.490051D+00 -0.309759 -0.713246 Vib (Bot) 2 0.439267D+00 -0.357272 -0.822649 Vib (Bot) 3 0.273682D+00 -0.562754 -1.295789 Vib (Bot) 4 0.271251D+00 -0.566629 -1.304712 Vib (Bot) 5 0.243809D+00 -0.612950 -1.411370 Vib (V=0) 0.201443D+01 0.304152 0.700337 Vib (V=0) 1 0.120011D+01 0.079220 0.182411 Vib (V=0) 2 0.116555D+01 0.066530 0.153192 Vib (V=0) 3 0.107000D+01 0.029384 0.067660 Vib (V=0) 4 0.106884D+01 0.028912 0.066572 Vib (V=0) 5 0.105628D+01 0.023777 0.054749 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971491D+05 4.987439 11.484003 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002849 -0.000011646 -0.000001498 2 6 -0.000005343 0.000004614 0.000001544 3 6 0.000012693 0.000000049 -0.000001762 4 6 -0.000008849 -0.000009728 0.000000327 5 6 0.000014438 0.000009827 0.000000318 6 1 0.000002309 0.000003578 0.000000050 7 1 0.000001693 -0.000003368 0.000000404 8 1 -0.000005180 -0.000001517 0.000000075 9 1 0.000001974 0.000003344 0.000000280 10 1 -0.000004496 -0.000000140 0.000000195 11 5 -0.000006054 0.000002101 0.000000052 12 1 -0.000000337 0.000002886 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014438 RMS 0.000005237 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 --- 0.01111 0.01513 0.02383 0.02972 0.03440 Eigenvalues --- 0.04730 0.05128 0.05615 0.05850 0.06292 Eigenvalues --- 0.06762 0.08434 0.09279 0.14853 0.15612 Eigenvalues --- 0.17170 0.17534 0.17887 0.24068 0.32167 Eigenvalues --- 0.35427 0.54231 0.56437 0.75508 0.76784 Eigenvalues --- 0.85715 0.98086 0.98564 1.12369 1.16721 Angle between quadratic step and forces= 55.57 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000001 -0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.44255 0.00000 0.00000 0.00001 0.00001 -1.44254 Y1 3.54851 -0.00001 0.00000 -0.00001 -0.00001 3.54849 Z1 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 X2 1.21280 -0.00001 0.00000 0.00000 0.00000 1.21280 Y2 3.55792 0.00000 0.00000 -0.00001 -0.00001 3.55791 Z2 0.00100 0.00000 0.00000 0.00001 0.00001 0.00101 X3 2.54896 0.00001 0.00000 0.00001 0.00001 2.54897 Y3 5.85261 0.00000 0.00000 -0.00001 -0.00001 5.85260 Z3 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 X4 1.32398 -0.00001 0.00000 -0.00003 -0.00003 1.32395 Y4 8.19504 -0.00001 0.00000 -0.00003 -0.00003 8.19501 Z4 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00208 X5 -2.85831 0.00001 0.00000 0.00003 0.00004 -2.85828 Y5 5.78081 0.00001 0.00000 0.00002 0.00002 5.78082 Z5 -0.00184 0.00000 0.00000 0.00000 -0.00001 -0.00185 X6 -2.39173 0.00000 0.00000 0.00001 0.00001 -2.39172 Y6 1.70574 0.00000 0.00000 0.00001 0.00000 1.70574 Z6 0.00106 0.00000 0.00000 0.00000 -0.00001 0.00105 X7 2.24398 0.00000 0.00000 0.00001 0.00001 2.24400 Y7 1.77157 0.00000 0.00000 -0.00002 -0.00002 1.77155 Z7 0.00253 0.00000 0.00000 0.00003 0.00003 0.00256 X8 4.61942 -0.00001 0.00000 -0.00001 -0.00001 4.61942 Y8 5.75294 0.00000 0.00000 -0.00001 -0.00001 5.75293 Z8 0.00068 0.00000 0.00000 -0.00001 -0.00001 0.00067 X9 2.55335 0.00000 0.00000 -0.00003 -0.00003 2.55332 Y9 9.86376 0.00000 0.00000 -0.00001 -0.00001 9.86375 Z9 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 X10 -4.91818 0.00000 0.00000 0.00002 0.00002 -4.91816 Y10 5.55083 0.00000 0.00000 0.00000 0.00000 5.55083 Z10 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 X11 -1.53459 -0.00001 0.00000 -0.00003 -0.00003 -1.53462 Y11 8.31739 0.00000 0.00000 0.00003 0.00003 8.31742 Z11 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00311 X12 -2.68573 0.00000 0.00000 -0.00001 -0.00001 -2.68574 Y12 10.31150 0.00000 0.00000 0.00005 0.00005 10.31155 Z12 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-9.390929D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|WJ811 |19-Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=u ltrafine scf=conver=9||frequency Boratabenzene||-1,1|C,-0.763363,1.877 788,0.000074|C,0.641786,1.88277,0.00053|C,1.348852,3.097069,-0.00004|C ,0.700621,4.336627,-0.001096|C,-1.512553,3.059071,-0.000975|H,-1.26564 8,0.902638,0.00056|H,1.187465,0.937475,0.001339|H,2.444493,3.044327,0. 000359|H,1.351174,5.219676,-0.001477|H,-2.60259,2.937373,-0.001259|B,- 0.812072,4.401374,-0.001649|H,-1.421228,5.456612,-0.00257||Version=EM6 4W-G09RevD.01|HF=-219.0205229|RMSD=2.401e-010|RMSF=5.237e-006|ZeroPoin t=0.0938147|Thermal=0.0985168|Dipole=0.5596594,-0.9695236,0.0008382|Di poleDeriv=0.3681243,0.0473244,0.0001445,-0.1268666,0.2014516,-0.000288 2,0.0002646,-0.0002246,-0.1645467,-0.3597418,-0.1453077,0.0000539,-0.1 453828,-0.1918337,-0.0000728,0.0000588,-0.0000813,-0.2332887,0.2087396 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:02:04 2013.