Entering Link 1 = C:\G09W\l1.exe PID= 736. 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 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\Mini Project\KM_BORA.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; ----------------- boratabenzene fre ----------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.21987 -0.67689 0.00001 C -0.00016 -1.37489 -0.00003 C 1.21969 -0.67719 0.00004 C 1.27757 0.72052 0. C -1.2774 0.7208 0.00001 H -2.14196 -1.27075 0.00002 H -0.00031 -2.46654 -0.00008 H 2.14165 -1.27123 0.00002 H 2.28297 1.1593 -0.00002 H 0.0003 2.75128 -0.00005 H -2.28266 1.15992 0.00002 B 0.00021 1.53279 -0.00002 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 -1.219874 -0.676886 0.000013 2 6 0 -0.000160 -1.374893 -0.000034 3 6 0 1.219685 -0.677186 0.000036 4 6 0 1.277570 0.720517 0.000002 5 6 0 -1.277399 0.720799 0.000012 6 1 0 -2.141955 -1.270749 0.000019 7 1 0 -0.000309 -2.466542 -0.000076 8 1 0 2.141648 -1.271234 0.000022 9 1 0 2.282974 1.159302 -0.000020 10 1 0 0.000297 2.751276 -0.000049 11 1 0 -2.282658 1.159916 0.000021 12 5 0 0.000213 1.532785 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405317 0.000000 3 C 2.439559 1.405282 0.000000 4 C 2.861811 2.454249 1.398901 0.000000 5 C 1.398868 2.454234 2.861781 2.554969 0.000000 6 H 1.096771 2.144325 3.413640 3.957056 2.171110 7 H 2.165689 1.091649 2.165682 3.433704 3.433672 8 H 3.413661 2.144315 1.096772 2.171106 3.957029 9 H 3.954937 3.410989 2.122091 1.096982 3.587275 10 H 3.638834 4.126169 3.638854 2.399043 2.399030 11 H 2.122110 3.411019 3.954915 3.587241 1.096982 12 B 2.524135 2.907678 2.524101 1.513744 1.513808 6 7 8 9 10 6 H 0.000000 7 H 2.452869 0.000000 8 H 4.283603 2.452905 0.000000 9 H 5.048281 4.284872 2.434641 0.000000 10 H 4.556965 5.217818 4.556969 2.782983 0.000000 11 H 2.434734 4.284894 5.048264 4.565632 2.782860 12 B 3.528270 3.999327 3.528210 2.313112 1.218491 11 12 11 H 0.000000 12 B 2.313122 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): 5.5104357 5.3407844 2.7121419 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 188.3730323501 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= 1.27D-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=27462607. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529841 A.U. after 13 cycles Convg = 0.8162D-08 -V/T = 2.0096 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 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=27181071. 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= 1.12D+02 7.56D+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= 1.97D+01 1.64D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.29D-01 8.88D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.85D-04 4.11D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.49D-07 9.11D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.99D-10 3.54D-06. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.85D-13 7.55D-08. 1 vectors produced by pass 7 Test12= 5.33D-15 2.56D-09 XBig12= 1.67D-16 2.79D-09. Inverted reduced A of dimension 210 with in-core refinement. Isotropic polarizability for W= 0.000000 65.47 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 -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61206 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83742 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39454 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86780 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48159 2.50336 2.52033 2.52998 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74820 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13357 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31681 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86818 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61097 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860653 0.528592 -0.039822 -0.031109 0.574277 0.322528 2 C 0.528592 4.989905 0.528622 -0.037435 -0.037434 -0.070242 3 C -0.039822 0.528622 4.860658 0.574248 -0.031112 0.007298 4 C -0.031109 -0.037435 0.574248 4.812403 -0.011676 0.000211 5 C 0.574277 -0.037434 -0.031112 -0.011676 4.812452 -0.052634 6 H 0.322528 -0.070242 0.007298 0.000211 -0.052634 0.836219 7 H -0.054933 0.339879 -0.054934 0.006209 0.006209 -0.009965 8 H 0.007298 -0.070242 0.322529 -0.052632 0.000211 -0.000270 9 H 0.000831 0.008782 -0.043588 0.310598 0.003113 0.000018 10 H 0.001131 0.001585 0.001131 -0.026243 -0.026249 -0.000189 11 H -0.043591 0.008781 0.000831 0.003112 0.310599 -0.016092 12 B -0.017495 -0.078070 -0.017498 0.559862 0.559817 0.009115 7 8 9 10 11 12 1 C -0.054933 0.007298 0.000831 0.001131 -0.043591 -0.017495 2 C 0.339879 -0.070242 0.008782 0.001585 0.008781 -0.078070 3 C -0.054934 0.322529 -0.043588 0.001131 0.000831 -0.017498 4 C 0.006209 -0.052632 0.310598 -0.026243 0.003112 0.559862 5 C 0.006209 0.000211 0.003113 -0.026249 0.310599 0.559817 6 H -0.009965 -0.000270 0.000018 -0.000189 -0.016092 0.009115 7 H 0.803976 -0.009967 -0.000283 0.000012 -0.000283 0.000678 8 H -0.009967 0.836216 -0.016094 -0.000189 0.000018 0.009115 9 H -0.000283 -0.016094 0.840847 -0.002399 -0.000154 -0.060575 10 H 0.000012 -0.000189 -0.002399 0.957588 -0.002398 0.320896 11 H -0.000283 0.000018 -0.000154 -0.002398 0.840834 -0.060568 12 B 0.000678 0.009115 -0.060575 0.320896 -0.060568 3.844707 Mulliken atomic charges: 1 1 C -0.108360 2 C -0.112726 3 C -0.108363 4 C -0.107548 5 C -0.107572 6 H -0.025996 7 H -0.026596 8 H -0.025995 9 H -0.041094 10 H -0.224676 11 H -0.041089 12 B -0.069984 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134357 2 C -0.139323 3 C -0.134358 4 C -0.148642 5 C -0.148661 12 B -0.294660 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C 0.134507 2 C -0.261030 3 C 0.134536 4 C -0.221025 5 C -0.220993 6 H -0.095492 7 H -0.073009 8 H -0.095491 9 H -0.093335 10 H -0.278421 11 H -0.093333 12 B 0.163085 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039015 2 C -0.334038 3 C 0.039045 4 C -0.314360 5 C -0.314326 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.115337 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 498.8810 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -2.8465 Z= 0.0000 Tot= 2.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9626 ZZ= -41.9732 XY= -0.0009 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4101 YY= -4.6997 ZZ= 3.2896 XY= -0.0009 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -28.3811 ZZZ= 0.0000 XYY= -0.0028 XXY= -4.6533 XXZ= 0.0000 XZZ= -0.0004 YZZ= -2.6200 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7420 YYYY= -431.1122 ZZZZ= -47.1657 XXXY= -0.0029 XXXZ= -0.0003 YYYX= -0.0079 YYYZ= 0.0015 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -124.8704 XXZZ= -70.9406 YYZZ= -73.2440 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0007 N-N= 1.883730323501D+02 E-N=-8.921777643536D+02 KE= 2.169335845362D+02 Exact polarizability: 83.378 0.000 86.199 0.000 0.000 26.847 Approx polarizability: 136.511 0.001 142.511 0.000 0.000 40.291 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 --- -13.1275 0.0003 0.0006 0.0008 15.0447 18.1653 Low frequencies --- 371.3454 404.2334 565.2534 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 -- 371.3453 404.2327 565.2534 Red. masses -- 2.6885 3.2177 5.7648 Frc consts -- 0.2184 0.3098 1.0852 IR Inten -- 2.3000 0.0000 0.1576 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 0.23 0.21 0.00 2 6 0.00 0.00 0.21 0.00 0.00 0.00 0.14 0.00 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.22 0.23 -0.22 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.23 -0.22 -0.21 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.22 0.21 0.00 6 1 0.00 0.00 -0.20 0.00 0.00 0.52 0.31 0.08 0.00 7 1 0.00 0.00 0.38 0.00 0.00 0.00 -0.21 0.00 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 -0.34 0.06 0.00 10 1 0.00 0.00 0.62 0.00 0.00 0.00 0.29 0.00 0.00 11 1 0.00 0.00 -0.35 0.00 0.00 -0.36 -0.34 -0.06 0.00 12 5 0.00 0.00 0.25 0.00 0.00 0.00 -0.17 0.00 0.00 4 5 6 A A A Frequencies -- 568.4826 607.7721 710.6176 Red. masses -- 6.2901 1.4155 2.2961 Frc consts -- 1.1977 0.3081 0.6832 IR Inten -- 0.0892 11.3880 3.2526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 2 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 3 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 4 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 5 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 6 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 7 1 0.00 0.32 0.00 0.00 0.00 -0.27 0.00 0.00 -0.58 8 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 9 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 10 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 -0.19 11 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 12 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 757.2686 814.1622 873.3652 Red. masses -- 1.2409 1.2468 1.4374 Frc consts -- 0.4193 0.4869 0.6460 IR Inten -- 7.4062 0.0000 27.6659 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 0.20 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 0.36 0.00 0.00 0.00 0.00 0.00 0.77 11 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 906.3829 917.4211 950.6756 Red. masses -- 3.5398 1.2941 6.0005 Frc consts -- 1.7134 0.6417 3.1952 IR Inten -- 0.1166 0.8666 0.3382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 -0.04 -0.06 0.00 0.31 0.18 0.00 2 6 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 -0.22 0.00 3 6 0.02 -0.06 0.00 -0.04 0.06 0.00 -0.31 0.18 0.00 4 6 0.25 0.04 0.00 -0.06 0.00 0.00 0.13 0.09 0.00 5 6 -0.26 0.04 0.00 -0.06 0.00 0.00 -0.13 0.09 0.00 6 1 0.04 -0.17 0.00 0.00 -0.12 0.00 0.25 0.26 -0.01 7 1 0.00 -0.14 0.00 0.19 0.00 0.00 0.00 -0.20 0.00 8 1 -0.04 -0.17 0.00 0.00 0.12 0.00 -0.25 0.26 0.01 9 1 0.43 -0.33 0.00 -0.10 0.08 0.00 0.21 -0.15 -0.01 10 1 0.00 0.30 0.00 0.94 0.00 0.00 0.00 -0.32 0.00 11 1 -0.43 -0.33 0.00 -0.10 -0.08 0.00 -0.21 -0.15 0.01 12 5 0.00 0.28 0.00 0.10 0.00 0.00 0.00 -0.32 0.00 13 14 15 A A A Frequencies -- 950.9760 960.1455 1012.2229 Red. masses -- 1.3068 1.1660 2.3536 Frc consts -- 0.6963 0.6333 1.4208 IR Inten -- 0.0000 1.8320 3.9259 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 0.13 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.25 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 -0.13 0.00 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.05 -0.02 -0.10 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.05 0.02 -0.10 0.00 6 1 0.00 0.00 0.53 0.00 0.00 0.53 0.31 -0.25 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.26 0.00 8 1 0.00 0.00 -0.53 0.00 0.00 0.53 -0.31 -0.25 0.00 9 1 0.00 0.00 0.45 0.00 0.00 -0.38 0.14 -0.48 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.05 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 -0.38 -0.14 -0.48 0.00 12 5 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.7880 1175.1269 1179.7025 Red. masses -- 1.3622 1.0800 1.1585 Frc consts -- 0.9444 0.8787 0.9499 IR Inten -- 3.3297 0.9541 1.0067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 2 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 3 6 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 0.00 4 6 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 5 6 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 6 1 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 0.00 7 1 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 0.00 8 1 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 0.00 9 1 0.15 -0.52 0.00 -0.08 0.17 0.00 0.15 -0.42 0.00 10 1 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 11 1 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 0.00 12 5 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1227.8644 1333.1488 1448.9772 Red. masses -- 2.3666 2.2970 1.9936 Frc consts -- 2.1022 2.4053 2.4661 IR Inten -- 1.3842 30.7160 9.0768 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 0.00 2 6 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 0.00 3 6 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 0.00 4 6 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 0.00 5 6 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 0.00 6 1 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 0.00 7 1 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 0.00 8 1 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 0.00 9 1 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 0.00 10 1 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 0.00 11 1 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 0.00 12 5 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 0.00 22 23 24 A A A Frequencies -- 1463.0382 1564.4889 1591.8704 Red. masses -- 2.0567 4.1829 4.2860 Frc consts -- 2.5938 6.0322 6.3991 IR Inten -- 13.8494 7.1640 40.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 2 6 0.05 0.00 0.00 0.37 0.00 0.00 0.00 -0.17 0.00 3 6 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 4 6 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 5 6 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 6 1 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 0.00 7 1 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 8 1 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 0.00 9 1 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 10 1 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 11 1 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 12 5 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 2446.9483 3028.3379 3030.3914 Red. masses -- 1.0948 1.0790 1.0825 Frc consts -- 3.8622 5.8299 5.8571 IR Inten -- 368.1575 108.7215 1.6967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 4 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 5 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 6 1 0.01 0.00 0.00 0.44 0.27 0.00 0.41 0.26 0.00 7 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.44 0.27 0.00 0.41 -0.26 0.00 9 1 -0.02 -0.02 0.00 0.43 0.19 0.00 -0.47 -0.21 0.00 10 1 0.00 0.99 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.02 -0.02 0.00 -0.43 0.19 0.00 -0.47 0.21 0.00 12 5 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3060.4945 3061.6307 3115.9891 Red. masses -- 1.0927 1.0884 1.0929 Frc consts -- 6.0305 6.0109 6.2518 IR Inten -- 378.0706 8.4810 113.3910 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 3 6 0.04 -0.03 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 4 6 0.04 0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 5 6 0.04 -0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 0.00 6 1 -0.43 -0.28 0.00 -0.36 -0.23 0.00 0.20 0.12 0.00 7 1 0.01 0.00 0.00 0.00 0.31 0.00 0.00 0.93 0.00 8 1 -0.43 0.28 0.00 0.35 -0.23 0.00 -0.20 0.12 0.00 9 1 -0.44 -0.20 0.00 0.48 0.21 0.00 -0.08 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 11 1 -0.44 0.20 0.00 -0.48 0.21 0.00 0.08 -0.04 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 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 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.51334 337.91688 665.43022 X 1.00000 -0.00015 0.00000 Y 0.00015 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26446 0.25632 0.13016 Rotational constants (GHZ): 5.51044 5.34078 2.71214 Zero-point vibrational energy 246329.8 (Joules/Mol) 58.87423 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.28 581.60 813.27 817.92 874.45 (Kelvin) 1022.42 1089.54 1171.40 1256.58 1304.08 1319.96 1367.81 1368.24 1381.43 1456.36 1560.77 1690.74 1697.33 1766.62 1918.10 2084.75 2104.98 2250.95 2290.34 3520.61 4357.10 4360.05 4403.36 4405.00 4483.21 Zero-point correction= 0.093822 (Hartree/Particle) Thermal correction to Energy= 0.098524 Thermal correction to Enthalpy= 0.099468 Thermal correction to Gibbs Free Energy= 0.066176 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 61.825 18.841 70.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.047 12.879 5.325 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.947 Vibration 3 0.921 1.106 0.513 Vibration 4 0.924 1.099 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.363986D-30 -30.438915 -70.088193 Total V=0 0.520165D+13 12.716141 29.279996 Vib (Bot) 0.140929D-42 -42.851000 -98.668073 Vib (Bot) 1 0.489818D+00 -0.309965 -0.713721 Vib (Bot) 2 0.439555D+00 -0.356987 -0.821993 Vib (Bot) 3 0.273552D+00 -0.562960 -1.296263 Vib (Bot) 4 0.271136D+00 -0.566813 -1.305135 Vib (Bot) 5 0.243718D+00 -0.613113 -1.411744 Vib (V=0) 0.201399D+01 0.304057 0.700116 Vib (V=0) 1 0.119994D+01 0.079161 0.182275 Vib (V=0) 2 0.116574D+01 0.066601 0.153355 Vib (V=0) 3 0.106994D+01 0.029359 0.067602 Vib (V=0) 4 0.106878D+01 0.028890 0.066521 Vib (V=0) 5 0.105624D+01 0.023761 0.054712 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971443D+05 4.987417 11.483952 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433602 0.000027180 -0.000004785 2 6 -0.000015307 -0.000162409 0.000008275 3 6 -0.000415966 0.000049026 -0.000010752 4 6 0.000424223 -0.000200987 0.000001730 5 6 -0.000401580 -0.000169034 0.000000626 6 1 -0.000091348 0.000040513 -0.000000708 7 1 0.000001638 0.000072565 0.000001835 8 1 0.000088914 0.000037971 0.000000758 9 1 -0.000120620 0.000063234 0.000001691 10 1 0.000003002 -0.000016843 -0.000000073 11 1 0.000118380 0.000057942 0.000000505 12 5 -0.000024937 0.000200843 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433602 RMS 0.000158376 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 --- 0.01112 0.01510 0.02382 0.02975 0.03440 Eigenvalues --- 0.04729 0.05129 0.05614 0.05847 0.06298 Eigenvalues --- 0.06760 0.08438 0.09285 0.14857 0.15616 Eigenvalues --- 0.17161 0.17536 0.17890 0.24067 0.32173 Eigenvalues --- 0.35446 0.54243 0.56491 0.75563 0.76820 Eigenvalues --- 0.85731 0.98095 0.98599 1.12390 1.16698 Angle between quadratic step and forces= 51.41 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000158 -0.000006 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.30523 0.00043 0.00000 0.00068 0.00068 -2.30454 Y1 -1.27913 0.00003 0.00000 -0.00009 -0.00024 -1.27937 Z1 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 X2 -0.00030 -0.00002 0.00000 -0.00002 -0.00002 -0.00032 Y2 -2.59817 -0.00016 0.00000 -0.00073 -0.00089 -2.59906 Z2 -0.00006 0.00001 0.00000 0.00006 0.00005 -0.00001 X3 2.30487 -0.00042 0.00000 -0.00064 -0.00064 2.30423 Y3 -1.27970 0.00005 0.00000 -0.00008 -0.00024 -1.27994 Z3 0.00007 -0.00001 0.00000 -0.00008 -0.00009 -0.00002 X4 2.41426 0.00042 0.00000 0.00039 0.00039 2.41465 Y4 1.36158 -0.00020 0.00000 -0.00031 -0.00047 1.36111 Z4 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 X5 -2.41393 -0.00040 0.00000 -0.00038 -0.00038 -2.41432 Y5 1.36211 -0.00017 0.00000 -0.00025 -0.00041 1.36170 Z5 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 X6 -4.04771 -0.00009 0.00000 -0.00030 -0.00030 -4.04801 Y6 -2.40137 0.00004 0.00000 0.00098 0.00082 -2.40055 Z6 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X7 -0.00058 0.00000 0.00000 0.00001 0.00001 -0.00057 Y7 -4.66109 0.00007 0.00000 -0.00044 -0.00060 -4.66169 Z7 -0.00014 0.00000 0.00000 0.00014 0.00013 -0.00001 X8 4.04713 0.00009 0.00000 0.00029 0.00029 4.04742 Y8 -2.40228 0.00004 0.00000 0.00090 0.00075 -2.40154 Z8 0.00004 0.00000 0.00000 -0.00005 -0.00006 -0.00002 X9 4.31420 -0.00012 0.00000 -0.00048 -0.00048 4.31371 Y9 2.19076 0.00006 0.00000 0.00088 0.00072 2.19148 Z9 -0.00004 0.00000 0.00000 0.00003 0.00001 -0.00002 X10 0.00056 0.00000 0.00000 0.00007 0.00007 0.00063 Y10 5.19916 -0.00002 0.00000 0.00009 -0.00007 5.19909 Z10 -0.00009 0.00000 0.00000 0.00009 0.00008 -0.00001 X11 -4.31360 0.00012 0.00000 0.00042 0.00042 -4.31318 Y11 2.19192 0.00006 0.00000 0.00077 0.00062 2.19254 Z11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 X12 0.00040 -0.00002 0.00000 -0.00005 -0.00005 0.00035 Y12 2.89654 0.00020 0.00000 0.00017 0.00001 2.89656 Z12 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-7.191454D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|KM1710|19-Nov-20 12|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||boratabenzene fre||-1,1|C,-1.219874,-0.676886,0.000013|C,-0.00016,-1.374893,-0.00003 4|C,1.219685,-0.677186,0.000036|C,1.27757,0.720517,0.000002|C,-1.27739 9,0.720799,0.000012|H,-2.141955,-1.270749,0.000019|H,-0.000309,-2.4665 42,-0.000076|H,2.141648,-1.271234,0.000022|H,2.282974,1.159302,-0.0000 2|H,0.000297,2.751276,-0.000049|H,-2.282658,1.159916,0.000021|B,0.0002 13,1.532785,-0.000019||Version=EM64W-G09RevC.01|HF=-219.0205298|RMSD=8 .162e-009|RMSF=1.584e-004|ZeroPoint=0.0938221|Thermal=0.0985237|Dipole =-0.0001584,-1.1199055,-0.0000013|DipoleDeriv=0.2913486,-0.0047589,-0. 0000119,-0.1791061,0.2770081,0.0000068,0.0000019,0.0000142,-0.1648348, -0.443204,0.000003,0.0000062,0.0000239,-0.1069073,0.0000182,0.0000073, -0.0000401,-0.2329776,0.2913951,0.0047996,0.0000068,0.1791303,0.277037 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