Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4960. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\boratabenzene\MH_ boratabenzene_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=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=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ boratabenzene freq ------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -1.21988 -0.67691 0.00001 C -0.00012 -1.37462 -0.00002 C 1.21974 -0.67714 0.00002 C 1.27818 0.7206 0. C -1.27805 0.72081 0.00001 H -2.14166 -1.27129 0.00001 H -0.00024 -2.46625 -0.00006 H 2.14143 -1.27165 0.00001 H 2.28315 1.15981 -0.00001 H -2.28291 1.16028 0.00002 B 0.00016 1.53218 -0.00001 H 0.00023 2.75179 -0.00004 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 -1.219882 -0.676908 0.000010 2 6 0 -0.000121 -1.374623 -0.000020 3 6 0 1.219736 -0.677141 0.000023 4 6 0 1.278175 0.720597 0.000003 5 6 0 -1.278045 0.720812 0.000005 6 1 0 -2.141662 -1.271286 0.000014 7 1 0 -0.000243 -2.466251 -0.000058 8 1 0 2.141430 -1.271652 0.000006 9 1 0 2.283153 1.159808 -0.000007 10 1 0 -2.282911 1.160282 0.000019 11 5 0 0.000164 1.532178 -0.000010 12 1 0 0.000234 2.751791 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405213 0.000000 3 C 2.439618 1.405181 0.000000 4 C 2.862396 2.454381 1.398959 0.000000 5 C 1.398930 2.454371 2.862374 2.556220 0.000000 6 H 1.096797 2.144033 3.413503 3.957636 2.171241 7 H 2.165472 1.091628 2.165471 3.433708 3.433679 8 H 3.413523 2.144025 1.096797 2.171236 3.957616 9 H 3.955348 3.411258 2.122554 1.096762 3.588154 10 H 2.122569 3.411286 3.955333 3.588127 1.096763 11 B 2.523603 2.906801 2.523578 1.513927 1.513979 12 H 3.639321 4.126414 3.639335 2.399767 2.399765 6 7 8 9 10 6 H 0.000000 7 H 2.452268 0.000000 8 H 4.283092 2.452311 0.000000 9 H 5.048684 4.285114 2.435587 0.000000 10 H 2.435667 4.285127 5.048673 4.566064 0.000000 11 B 3.528006 3.998429 3.527957 2.313158 2.313166 12 H 4.557726 5.218042 4.557720 2.783187 2.783101 11 12 11 B 0.000000 12 H 1.219613 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219884 -0.676904 -0.000010 2 6 0 0.000125 -1.374623 0.000020 3 6 0 -1.219734 -0.677145 -0.000023 4 6 0 -1.278177 0.720593 -0.000003 5 6 0 1.278043 0.720816 -0.000005 6 1 0 2.141666 -1.271279 -0.000014 7 1 0 0.000251 -2.466251 0.000058 8 1 0 -2.141426 -1.271659 -0.000006 9 1 0 -2.283157 1.159801 0.000007 10 1 0 2.282907 1.160289 -0.000019 11 5 0 -0.000169 1.532178 0.000010 12 1 0 -0.000243 2.751791 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117705 5.3385349 2.7118849 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3652430768 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020521780 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -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= 1.12D+02 7.57D+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 8.87D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.85D-04 4.12D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.49D-07 9.12D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.97D-10 3.53D-06. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.87D-13 7.65D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 209 with 39 vectors. Isotropic polarizability for W= 0.000000 65.48 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98373 -9.98371 -9.97444 -9.94516 -9.94515 Alpha occ. eigenvalues -- -6.47362 -0.60437 -0.51959 -0.46082 -0.36660 Alpha occ. eigenvalues -- -0.32169 -0.28944 -0.20938 -0.20383 -0.18993 Alpha occ. eigenvalues -- -0.16875 -0.13210 -0.09152 -0.08396 -0.03497 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21463 0.23251 0.26831 0.31516 0.33506 Alpha virt. eigenvalues -- 0.35287 0.35786 0.37024 0.40997 0.45224 Alpha virt. eigenvalues -- 0.48951 0.50931 0.51666 0.61199 0.61766 Alpha virt. eigenvalues -- 0.67921 0.69132 0.73807 0.76096 0.78805 Alpha virt. eigenvalues -- 0.80225 0.80423 0.81751 0.82594 0.83737 Alpha virt. eigenvalues -- 0.85614 0.86857 0.93695 0.98944 1.00631 Alpha virt. eigenvalues -- 1.01161 1.03243 1.03461 1.05579 1.11345 Alpha virt. eigenvalues -- 1.13411 1.16351 1.18781 1.26625 1.28268 Alpha virt. eigenvalues -- 1.30642 1.39433 1.39739 1.40918 1.48859 Alpha virt. eigenvalues -- 1.55981 1.58309 1.61756 1.62212 1.63734 Alpha virt. eigenvalues -- 1.75574 1.84665 1.86779 2.00347 2.06998 Alpha virt. eigenvalues -- 2.07250 2.08965 2.11645 2.11770 2.15270 Alpha virt. eigenvalues -- 2.18632 2.20394 2.28155 2.36366 2.45622 Alpha virt. eigenvalues -- 2.48134 2.50317 2.52051 2.52954 2.53666 Alpha virt. eigenvalues -- 2.58793 2.59217 2.60337 2.66657 2.66829 Alpha virt. eigenvalues -- 2.67684 2.73881 2.74793 2.77924 2.81016 Alpha virt. eigenvalues -- 2.88024 2.91968 2.93061 3.13318 3.19458 Alpha virt. eigenvalues -- 3.24153 3.31581 3.41453 3.42270 3.50916 Alpha virt. eigenvalues -- 3.61979 3.66294 3.86850 4.07514 4.38391 Alpha virt. eigenvalues -- 4.41723 4.61077 4.68175 4.95126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860420 0.528613 -0.039812 -0.031083 0.574302 0.322488 2 C 0.528613 4.989883 0.528638 -0.037435 -0.037434 -0.070232 3 C -0.039812 0.528638 4.860426 0.574277 -0.031086 0.007306 4 C -0.031083 -0.037435 0.574277 4.812626 -0.011682 0.000213 5 C 0.574302 -0.037434 -0.031086 -0.011682 4.812666 -0.052686 6 H 0.322488 -0.070232 0.007306 0.000213 -0.052686 0.836314 7 H -0.054914 0.339929 -0.054916 0.006205 0.006206 -0.009984 8 H 0.007306 -0.070233 0.322489 -0.052684 0.000213 -0.000271 9 H 0.000828 0.008774 -0.043601 0.310768 0.003106 0.000018 10 H -0.043603 0.008774 0.000828 0.003105 0.310769 -0.016060 11 B -0.017384 -0.078153 -0.017387 0.559738 0.559699 0.009115 12 H 0.001134 0.001585 0.001134 -0.026289 -0.026293 -0.000189 7 8 9 10 11 12 1 C -0.054914 0.007306 0.000828 -0.043603 -0.017384 0.001134 2 C 0.339929 -0.070233 0.008774 0.008774 -0.078153 0.001585 3 C -0.054916 0.322489 -0.043601 0.000828 -0.017387 0.001134 4 C 0.006205 -0.052684 0.310768 0.003105 0.559738 -0.026289 5 C 0.006206 0.000213 0.003106 0.310769 0.559699 -0.026293 6 H -0.009984 -0.000271 0.000018 -0.016060 0.009115 -0.000189 7 H 0.803907 -0.009985 -0.000283 -0.000283 0.000678 0.000012 8 H -0.009985 0.836312 -0.016061 0.000018 0.009115 -0.000189 9 H -0.000283 -0.016061 0.840477 -0.000154 -0.060557 -0.002388 10 H -0.000283 0.000018 -0.000154 0.840467 -0.060551 -0.002388 11 B 0.000678 0.009115 -0.060557 -0.060551 3.844433 0.320738 12 H 0.000012 -0.000189 -0.002388 -0.002388 0.320738 0.958321 Mulliken charges: 1 1 C -0.108294 2 C -0.112708 3 C -0.108297 4 C -0.107761 5 C -0.107780 6 H -0.026032 7 H -0.026572 8 H -0.026030 9 H -0.040927 10 H -0.040923 11 B -0.069486 12 H -0.225190 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134326 2 C -0.139280 3 C -0.134327 4 C -0.148688 5 C -0.148704 11 B -0.294675 APT charges: 1 1 C 0.134870 2 C -0.261466 3 C 0.134894 4 C -0.221449 5 C -0.221419 6 H -0.095608 7 H -0.072986 8 H -0.095607 9 H -0.092927 10 H -0.092926 11 B 0.163693 12 H -0.279071 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039262 2 C -0.334452 3 C 0.039287 4 C -0.314376 5 C -0.314345 11 B -0.115377 Electronic spatial extent (au): = 498.9330 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.8495 Z= 0.0000 Tot= 2.8495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8503 YY= -49.9740 ZZ= -41.9741 XY= 0.0007 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4158 YY= -4.7079 ZZ= 3.2920 XY= 0.0007 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -28.4356 ZZZ= 0.0000 XYY= 0.0023 XXY= -4.6427 XXZ= 0.0000 XZZ= 0.0003 YZZ= -2.6242 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.8031 YYYY= -431.2555 ZZZZ= -47.1667 XXXY= 0.0023 XXXZ= -0.0002 YYYX= 0.0063 YYYZ= -0.0012 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -124.8715 XXZZ= -70.9581 YYZZ= -73.2462 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0006 N-N= 1.883652430768D+02 E-N=-8.921603263910D+02 KE= 2.169325320472D+02 Exact polarizability: 83.381 0.000 86.214 0.000 0.000 26.846 Approx polarizability: 136.540 -0.001 142.510 0.000 0.000 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 --- -1.8889 -0.0007 0.0004 0.0008 6.6178 9.3053 Low frequencies --- 371.5578 404.5188 565.2351 Diagonal vibrational polarizability: 1.9692074 3.0175712 2.8367906 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 -- 371.5576 404.5188 565.2351 Red. masses -- 2.6940 3.2170 5.7763 Frc consts -- 0.2191 0.3102 1.0873 IR Inten -- 2.3206 0.0000 0.1564 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 -0.22 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 -0.35 0.00 0.00 -0.36 -0.34 0.06 0.00 11 5 0.00 0.00 0.25 0.00 0.00 0.00 -0.17 0.00 0.00 12 1 0.00 0.00 0.61 0.00 0.00 0.00 0.29 0.00 0.00 4 5 6 A A A Frequencies -- 568.2797 608.3075 710.8095 Red. masses -- 6.2918 1.4215 2.2726 Frc consts -- 1.1972 0.3099 0.6765 IR Inten -- 0.0877 11.5267 3.4463 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 0.31 0.00 0.00 0.00 -0.28 0.00 0.00 -0.59 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 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 11 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 12 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 -0.18 7 8 9 A A A Frequencies -- 756.7068 814.4077 874.7034 Red. masses -- 1.2433 1.2466 1.4355 Frc consts -- 0.4194 0.4871 0.6471 IR Inten -- 6.9866 0.0000 27.8369 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 -0.08 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 -0.08 0.00 0.00 0.43 0.00 0.00 -0.28 9 1 0.00 0.00 0.29 0.00 0.00 0.55 0.00 0.00 -0.29 10 1 0.00 0.00 0.29 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 -- 905.9547 918.4633 950.6555 Red. masses -- 3.5364 1.2974 6.0000 Frc consts -- 1.7101 0.6448 3.1949 IR Inten -- 0.1153 0.8593 0.3400 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 -0.25 -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 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 0.01 11 5 0.00 -0.28 0.00 0.10 0.00 0.00 0.00 0.32 0.00 12 1 0.00 -0.30 0.00 0.93 0.00 0.00 0.00 0.32 0.00 13 14 15 A A A Frequencies -- 950.9933 960.1302 1011.9899 Red. masses -- 1.3070 1.1664 2.3600 Frc consts -- 0.6964 0.6335 1.4240 IR Inten -- 0.0000 1.8885 3.9252 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 -0.45 0.00 0.00 -0.38 0.14 -0.48 0.00 11 5 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.7280 1175.3710 1179.4412 Red. masses -- 1.3598 1.0804 1.1589 Frc consts -- 0.9427 0.8794 0.9498 IR Inten -- 3.3840 0.9519 1.0040 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 -0.15 0.52 0.00 -0.08 0.17 0.00 0.15 -0.42 0.00 11 5 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 12 1 0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1228.1389 1333.1646 1448.6966 Red. masses -- 2.3718 2.2904 1.9911 Frc consts -- 2.1078 2.3984 2.4620 IR Inten -- 1.3605 30.7882 9.1246 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 0.24 -0.35 0.00 -0.19 0.43 0.00 0.19 -0.49 0.00 11 5 -0.32 0.00 0.00 -0.05 0.00 0.00 0.00 -0.10 0.00 12 1 0.62 0.00 0.00 -0.16 0.00 0.00 0.00 -0.13 0.00 22 23 24 A A A Frequencies -- 1462.8921 1564.7687 1591.4849 Red. masses -- 2.0521 4.1845 4.2764 Frc consts -- 2.5874 6.0367 6.3816 IR Inten -- 13.8368 7.2422 40.2017 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 0.38 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 0.09 0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 11 5 -0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 12 1 0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 25 26 27 A A A Frequencies -- 2439.2765 3028.2651 3030.5245 Red. masses -- 1.0947 1.0789 1.0825 Frc consts -- 3.8378 5.8292 5.8575 IR Inten -- 369.7893 106.9975 0.2335 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 -0.04 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 -0.04 -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 0.45 -0.28 0.00 0.43 -0.27 0.00 7 1 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.45 -0.28 0.00 0.43 0.27 0.00 9 1 -0.02 0.02 0.00 0.41 -0.18 0.00 -0.45 0.20 0.00 10 1 0.02 0.02 0.00 -0.41 -0.18 0.00 -0.45 -0.20 0.00 11 5 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3060.5343 3061.8585 3115.1731 Red. masses -- 1.0928 1.0885 1.0928 Frc consts -- 6.0308 6.0123 6.2485 IR Inten -- 378.6780 10.6919 112.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 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 -0.02 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 0.41 -0.27 0.00 -0.34 0.22 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 0.41 0.27 0.00 0.34 0.22 0.00 0.20 0.12 0.00 9 1 0.46 -0.21 0.00 0.49 -0.22 0.00 0.08 -0.04 0.00 10 1 0.46 0.21 0.00 -0.49 -0.22 0.00 -0.08 -0.04 0.00 11 5 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -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 -- 327.43403 338.05927 665.49330 X 1.00000 0.00010 0.00000 Y -0.00010 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26452 0.25621 0.13015 Rotational constants (GHZ): 5.51177 5.33853 2.71188 Zero-point vibrational energy 246293.3 (Joules/Mol) 58.86552 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.59 582.01 813.25 817.63 875.22 (Kelvin) 1022.70 1088.73 1171.75 1258.50 1303.47 1321.46 1367.78 1368.27 1381.41 1456.03 1560.68 1691.09 1696.95 1767.02 1918.12 2084.35 2104.77 2251.35 2289.79 3509.57 4356.99 4360.24 4403.42 4405.33 4482.03 Zero-point correction= 0.093808 (Hartree/Particle) Thermal correction to Energy= 0.098509 Thermal correction to Enthalpy= 0.099453 Thermal correction to Gibbs Free Energy= 0.066163 Sum of electronic and zero-point Energies= -218.926714 Sum of electronic and thermal Energies= -218.922013 Sum of electronic and thermal Enthalpies= -218.921069 Sum of electronic and thermal Free Energies= -218.954359 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.815 18.837 70.065 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.038 12.876 5.322 Vibration 1 0.743 1.531 1.073 Vibration 2 0.770 1.460 0.946 Vibration 3 0.921 1.106 0.513 Vibration 4 0.924 1.100 0.508 Vibration 5 0.967 1.014 0.436 Q Log10(Q) Ln(Q) Total Bot 0.369199D-30 -30.432739 -70.073972 Total V=0 0.519919D+13 12.715936 29.279525 Vib (Bot) 0.142928D-42 -42.844883 -98.653989 Vib (Bot) 1 0.489467D+00 -0.310276 -0.714438 Vib (Bot) 2 0.439151D+00 -0.357386 -0.822912 Vib (Bot) 3 0.273566D+00 -0.562938 -1.296212 Vib (Bot) 4 0.271287D+00 -0.566571 -1.304578 Vib (Bot) 5 0.243368D+00 -0.613737 -1.413181 Vib (V=0) 0.201276D+01 0.303792 0.699508 Vib (V=0) 1 0.119970D+01 0.079072 0.182070 Vib (V=0) 2 0.116547D+01 0.066502 0.153127 Vib (V=0) 3 0.106995D+01 0.029362 0.067608 Vib (V=0) 4 0.106886D+01 0.028919 0.066588 Vib (V=0) 5 0.105608D+01 0.023698 0.054566 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971576D+05 4.987477 11.484089 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259311 0.000059874 -0.000003246 2 6 -0.000014777 -0.000198327 0.000004659 3 6 -0.000243248 0.000080565 -0.000007042 4 6 0.000018245 -0.000284257 0.000001521 5 6 -0.000001019 -0.000256240 0.000001657 6 1 -0.000099907 0.000057349 -0.000000419 7 1 0.000001908 0.000060690 0.000001508 8 1 0.000098078 0.000054391 0.000000779 9 1 -0.000012363 0.000067616 0.000000835 10 1 0.000011137 0.000062999 -0.000000144 11 5 -0.000019187 0.000728372 -0.000000688 12 1 0.000001822 -0.000433033 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728372 RMS 0.000173180 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 --- 0.01115 0.01512 0.02388 0.02972 0.03452 Eigenvalues --- 0.04727 0.05131 0.05615 0.05847 0.06301 Eigenvalues --- 0.06758 0.08430 0.09279 0.14840 0.15620 Eigenvalues --- 0.17171 0.17532 0.17890 0.24071 0.32114 Eigenvalues --- 0.35439 0.54103 0.56467 0.75440 0.76808 Eigenvalues --- 0.85725 0.98082 0.98528 1.12405 1.16642 Angle between quadratic step and forces= 55.02 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000107 -0.000005 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.30524 0.00026 0.00000 0.00073 0.00073 -2.30452 Y1 -1.27917 0.00006 0.00000 -0.00011 -0.00022 -1.27939 Z1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X2 -0.00023 -0.00001 0.00000 -0.00002 -0.00002 -0.00024 Y2 -2.59766 -0.00020 0.00000 -0.00118 -0.00128 -2.59895 Z2 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 X3 2.30497 -0.00024 0.00000 -0.00069 -0.00069 2.30427 Y3 -1.27961 0.00008 0.00000 -0.00011 -0.00021 -1.27982 Z3 0.00004 -0.00001 0.00000 -0.00005 -0.00006 -0.00002 X4 2.41540 0.00002 0.00000 -0.00077 -0.00077 2.41463 Y4 1.36173 -0.00028 0.00000 -0.00034 -0.00045 1.36128 Z4 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 X5 -2.41516 0.00000 0.00000 0.00078 0.00078 -2.41438 Y5 1.36214 -0.00026 0.00000 -0.00030 -0.00040 1.36173 Z5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X6 -4.04715 -0.00010 0.00000 -0.00078 -0.00078 -4.04793 Y6 -2.40238 0.00006 0.00000 0.00186 0.00175 -2.40063 Z6 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X7 -0.00046 0.00000 0.00000 0.00002 0.00002 -0.00044 Y7 -4.66054 0.00006 0.00000 -0.00093 -0.00104 -4.66157 Z7 -0.00011 0.00000 0.00000 0.00011 0.00010 -0.00001 X8 4.04672 0.00010 0.00000 0.00076 0.00076 4.04748 Y8 -2.40307 0.00005 0.00000 0.00179 0.00168 -2.40139 Z8 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 X9 4.31453 -0.00001 0.00000 -0.00085 -0.00085 4.31369 Y9 2.19172 0.00007 0.00000 0.00010 0.00000 2.19172 Z9 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 X10 -4.31408 0.00001 0.00000 0.00080 0.00080 -4.31328 Y10 2.19262 0.00006 0.00000 0.00002 -0.00009 2.19253 Z10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 X11 0.00031 -0.00002 0.00000 -0.00004 -0.00004 0.00027 Y11 2.89540 0.00073 0.00000 0.00135 0.00124 2.89664 Z11 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 X12 0.00044 0.00000 0.00000 0.00005 0.00005 0.00049 Y12 5.20013 -0.00043 0.00000 -0.00087 -0.00097 5.19916 Z12 -0.00008 0.00000 0.00000 0.00008 0.00007 -0.00001 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001753 0.001800 YES RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-1.209932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|MH441 2|09-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||boratabenzene freq||-1,1|C,-1.219882,-0.676908,0.00001|C ,-0.000121,-1.374623,-0.00002|C,1.219736,-0.677141,0.000023|C,1.278175 ,0.720597,0.000003|C,-1.278045,0.720812,0.000005|H,-2.141662,-1.271286 ,0.000014|H,-0.000243,-2.466251,-0.000058|H,2.14143,-1.271652,0.000006 |H,2.283153,1.159808,-0.000007|H,-2.282911,1.160282,0.000019|B,0.00016 4,1.532178,-0.00001|H,0.000234,2.751791,-0.000044||Version=EM64W-G09Re vD.01|State=1-A|HF=-219.0205218|RMSD=4.242e-009|RMSF=1.732e-004|ZeroPo int=0.0938082|Thermal=0.0985089|Dipole=-0.0001249,-1.1210794,0.0000011 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Job cpu time: 0 days 0 hours 5 minutes 58.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:40:02 2015.