Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sjp211\sp_boratabenzene_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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 0.00001 1.37509 0. C 1.21946 0.67702 0. C 1.27777 -0.7206 0. C -1.27778 -0.72059 0. C -1.21944 0.67704 0. H 0.00002 2.46669 0.00001 H 2.14193 1.27062 0. H 2.28255 -1.1603 0.00001 H -0.00001 -2.75136 0. H -2.28257 -1.16025 0. H -2.1419 1.27065 0. B -0.00002 -1.53276 0. 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 0.000011 1.375092 0.000002 2 6 0 1.219455 0.677020 -0.000003 3 6 0 1.277771 -0.720604 0.000003 4 6 0 -1.277784 -0.720587 -0.000003 5 6 0 -1.219441 0.677041 -0.000001 6 1 0 0.000022 2.466686 0.000006 7 1 0 2.141925 1.270615 0.000001 8 1 0 2.282549 -1.160299 0.000012 9 1 0 -0.000011 -2.751355 0.000004 10 1 0 -2.282574 -1.160253 -0.000003 11 1 0 -2.141905 1.270645 -0.000001 12 5 0 -0.000015 -1.532761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405115 0.000000 3 C 2.454509 1.398840 0.000000 4 C 2.454512 2.861732 2.555555 0.000000 5 C 1.405112 2.438896 2.861727 1.398845 0.000000 6 H 1.091594 2.165623 3.433870 3.433875 2.165622 7 H 2.144461 1.096953 2.170649 3.957183 3.413372 8 H 3.411479 2.122713 1.096773 3.587383 3.954713 9 H 4.126447 3.638798 2.399307 2.399317 3.638806 10 H 3.411476 3.954716 3.587387 1.096772 2.122711 11 H 2.144461 3.413375 3.957178 2.170647 1.096953 12 B 2.907853 2.523933 1.514046 1.514041 2.523930 6 7 8 9 10 6 H 0.000000 7 H 2.453229 0.000000 8 H 4.285435 2.434978 0.000000 9 H 5.218041 4.556768 2.782362 0.000000 10 H 4.285432 5.048298 4.565123 2.782391 0.000000 11 H 2.453236 4.283830 5.048295 4.556775 2.434965 12 B 3.999447 3.528006 2.312753 1.218594 2.312755 11 12 11 H 0.000000 12 B 3.527999 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 0.000013 1.375092 0.000002 2 6 0 1.219456 0.677018 -0.000003 3 6 0 1.277770 -0.720606 0.000003 4 6 0 -1.277785 -0.720585 -0.000003 5 6 0 -1.219440 0.677043 -0.000001 6 1 0 0.000026 2.466686 0.000006 7 1 0 2.141927 1.270611 0.000001 8 1 0 2.282547 -1.160303 0.000012 9 1 0 -0.000016 -2.751355 0.000004 10 1 0 -2.282576 -1.160249 -0.000003 11 1 0 -2.141903 1.270649 -0.000001 12 5 0 -0.000018 -1.532761 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100804 5.3409425 2.7120966 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 188.3729204507 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) = -219.020522947 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 7.56D+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 9.13D-05. 24 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= 1.86D-13 7.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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. ********************************************************************** 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 -- -9.98370 -9.98369 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60438 -0.51955 -0.46083 -0.36651 Alpha occ. eigenvalues -- -0.32168 -0.28948 -0.20935 -0.20374 -0.18996 Alpha occ. eigenvalues -- -0.16884 -0.13210 -0.09166 -0.08377 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21471 0.23250 0.26832 0.31517 0.33509 Alpha virt. eigenvalues -- 0.35288 0.35784 0.37026 0.41017 0.45223 Alpha virt. eigenvalues -- 0.48961 0.50924 0.51675 0.61208 0.61783 Alpha virt. eigenvalues -- 0.67923 0.69092 0.73803 0.76096 0.78827 Alpha virt. eigenvalues -- 0.80227 0.80421 0.81754 0.82596 0.83741 Alpha virt. eigenvalues -- 0.85614 0.86862 0.93699 0.98935 1.00621 Alpha virt. eigenvalues -- 1.01163 1.03241 1.03475 1.05597 1.11352 Alpha virt. eigenvalues -- 1.13414 1.16340 1.18818 1.26629 1.28277 Alpha virt. eigenvalues -- 1.30647 1.39436 1.39746 1.40915 1.48833 Alpha virt. eigenvalues -- 1.55975 1.58317 1.61779 1.62226 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84656 1.86827 2.00408 2.06991 Alpha virt. eigenvalues -- 2.07257 2.08978 2.11658 2.11764 2.15267 Alpha virt. eigenvalues -- 2.18620 2.20397 2.28180 2.36349 2.45628 Alpha virt. eigenvalues -- 2.48180 2.50348 2.52053 2.53007 2.53660 Alpha virt. eigenvalues -- 2.58788 2.59189 2.60331 2.66647 2.66846 Alpha virt. eigenvalues -- 2.67679 2.73902 2.74831 2.77917 2.81025 Alpha virt. eigenvalues -- 2.88084 2.91977 2.93105 3.13322 3.19473 Alpha virt. eigenvalues -- 3.24192 3.31676 3.41491 3.42242 3.50881 Alpha virt. eigenvalues -- 3.62010 3.66285 3.86819 4.07552 4.38390 Alpha virt. eigenvalues -- 4.41711 4.61100 4.68165 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990280 0.528406 -0.037408 -0.037408 0.528410 0.340030 2 C 0.528406 4.860397 0.574415 -0.031096 -0.039755 -0.054920 3 C -0.037408 0.574415 4.812594 -0.011774 -0.031097 0.006200 4 C -0.037408 -0.031096 -0.011774 4.812591 0.574412 0.006200 5 C 0.528410 -0.039755 -0.031097 0.574412 4.860398 -0.054921 6 H 0.340030 -0.054920 0.006200 0.006200 -0.054921 0.803731 7 H -0.070272 0.322487 -0.052686 0.000212 0.007308 -0.009972 8 H 0.008779 -0.043553 0.310696 0.003114 0.000827 -0.000282 9 H 0.001589 0.001129 -0.026259 -0.026258 0.001129 0.000012 10 H 0.008779 0.000827 0.003114 0.310696 -0.043552 -0.000282 11 H -0.070271 0.007308 0.000212 -0.052686 0.322487 -0.009973 12 B -0.078153 -0.017363 0.559742 0.559746 -0.017363 0.000675 7 8 9 10 11 12 1 C -0.070272 0.008779 0.001589 0.008779 -0.070271 -0.078153 2 C 0.322487 -0.043553 0.001129 0.000827 0.007308 -0.017363 3 C -0.052686 0.310696 -0.026259 0.003114 0.000212 0.559742 4 C 0.000212 0.003114 -0.026258 0.310696 -0.052686 0.559746 5 C 0.007308 0.000827 0.001129 -0.043552 0.322487 -0.017363 6 H -0.009972 -0.000282 0.000012 -0.000282 -0.009973 0.000675 7 H 0.836440 -0.016096 -0.000189 0.000018 -0.000271 0.009123 8 H -0.016096 0.840661 -0.002386 -0.000154 0.000018 -0.060625 9 H -0.000189 -0.002386 0.957760 -0.002386 -0.000189 0.320803 10 H 0.000018 -0.000154 -0.002386 0.840662 -0.016096 -0.060626 11 H -0.000271 0.000018 -0.000189 -0.016096 0.836439 0.009123 12 B 0.009123 -0.060625 0.320803 -0.060626 0.009123 3.844636 Mulliken charges: 1 1 C -0.112761 2 C -0.108283 3 C -0.107750 4 C -0.107749 5 C -0.108283 6 H -0.026497 7 H -0.026102 8 H -0.040999 9 H -0.224755 10 H -0.041000 11 H -0.026102 12 B -0.069718 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139258 2 C -0.134385 3 C -0.148749 4 C -0.148749 5 C -0.134386 12 B -0.294473 APT charges: 1 1 C -0.261580 2 C 0.135037 3 C -0.221413 4 C -0.221416 5 C 0.135039 6 H -0.072804 7 H -0.095738 8 H -0.093056 9 H -0.278611 10 H -0.093056 11 H -0.095737 12 B 0.163336 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.334384 2 C 0.039299 3 C -0.314469 4 C -0.314473 5 C 0.039302 12 B -0.115275 Electronic spatial extent (au): = 498.8886 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.8457 Z= 0.0000 Tot= 2.8457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8545 YY= -49.9613 ZZ= -41.9730 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4085 YY= -4.6984 ZZ= 3.2899 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 28.3892 ZZZ= 0.0000 XYY= 0.0002 XXY= 4.6365 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.6205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7347 YYYY= -431.1360 ZZZZ= -47.1652 XXXY= -0.0002 XXXZ= -0.0001 YYYX= -0.0006 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -124.8701 XXZZ= -70.9394 YYZZ= -73.2470 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.883729204507D+02 E-N=-8.921774446092D+02 KE= 2.169336081893D+02 Exact polarizability: 83.369 0.000 86.205 0.000 0.000 26.845 Approx polarizability: 136.487 0.000 142.524 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 --- -7.0096 -0.0005 0.0007 0.0010 1.2981 6.0551 Low frequencies --- 371.2955 404.4402 565.1118 Diagonal vibrational polarizability: 1.9700645 3.0033803 2.8333369 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 -- 371.2954 404.4401 565.1118 Red. masses -- 2.6886 3.2201 5.7686 Frc consts -- 0.2184 0.3103 1.0854 IR Inten -- 2.3106 0.0000 0.1559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.00 0.00 0.00 0.14 0.00 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.22 0.23 0.22 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.22 0.21 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 -0.08 0.00 0.00 -0.22 0.23 -0.22 0.00 6 1 0.00 0.00 0.38 0.00 0.00 0.00 -0.21 0.00 0.00 7 1 0.00 0.00 -0.20 0.00 0.00 0.52 0.31 0.08 0.00 8 1 0.00 0.00 -0.35 0.00 0.00 -0.36 -0.34 -0.06 0.00 9 1 0.00 0.00 0.62 0.00 0.00 0.00 0.29 0.00 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.36 -0.34 0.06 0.00 11 1 0.00 0.00 -0.20 0.00 0.00 -0.52 0.31 -0.08 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 -- 568.3392 607.7916 710.7354 Red. masses -- 6.2922 1.4191 2.2814 Frc consts -- 1.1975 0.3089 0.6790 IR Inten -- 0.0890 11.3872 3.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.32 0.00 0.00 0.00 0.12 0.00 0.00 0.14 2 6 0.20 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 3 6 0.29 0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.09 4 6 -0.29 0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.09 5 6 -0.20 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 6 1 0.00 -0.31 0.00 0.00 0.00 -0.27 0.00 0.00 0.58 7 1 0.02 0.24 0.00 0.00 0.00 -0.45 0.00 0.00 0.08 8 1 0.18 -0.21 0.00 0.00 0.00 -0.31 0.00 0.00 0.50 9 1 0.00 0.37 0.00 0.00 0.00 -0.54 0.00 0.00 0.18 10 1 -0.18 -0.21 0.00 0.00 0.00 -0.31 0.00 0.00 0.50 11 1 -0.02 0.24 0.00 0.00 0.00 -0.45 0.00 0.00 0.08 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 -- 756.2376 814.6791 873.6394 Red. masses -- 1.2422 1.2465 1.4373 Frc consts -- 0.4186 0.4874 0.6464 IR Inten -- 7.2160 0.0000 27.8704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 3 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 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 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 6 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 7 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 8 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 9 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 10 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 11 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 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 -- 905.9461 917.3818 950.7208 Red. masses -- 3.5381 1.2955 6.0055 Frc consts -- 1.7109 0.6424 3.1982 IR Inten -- 0.1164 0.8678 0.3360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.03 0.00 0.00 0.00 -0.22 0.00 2 6 0.02 0.06 0.00 -0.04 -0.06 0.00 0.31 0.18 0.00 3 6 0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 0.09 0.00 4 6 -0.25 -0.04 0.00 -0.06 0.00 0.00 0.13 0.09 0.00 5 6 -0.02 0.06 0.00 -0.04 0.06 0.00 -0.31 0.18 0.00 6 1 0.00 0.14 0.00 0.19 0.00 0.00 0.00 -0.20 0.00 7 1 -0.04 0.17 0.00 0.00 -0.12 0.00 0.25 0.26 0.00 8 1 0.43 0.33 0.00 -0.10 -0.08 0.00 -0.21 -0.15 0.00 9 1 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 -0.32 0.00 10 1 -0.43 0.33 0.00 -0.10 0.08 0.00 0.21 -0.15 0.00 11 1 0.04 0.17 0.00 0.00 0.12 0.00 -0.25 0.26 0.00 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 -- 951.3908 960.4785 1012.2817 Red. masses -- 1.3067 1.1662 2.3593 Frc consts -- 0.6968 0.6339 1.4244 IR Inten -- 0.0000 1.8086 3.9310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.25 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.06 0.13 0.00 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.05 0.02 -0.10 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 0.09 0.00 0.00 0.06 -0.13 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.26 0.00 7 1 0.00 0.00 0.53 0.00 0.00 -0.53 0.31 -0.25 0.00 8 1 0.00 0.00 -0.45 0.00 0.00 0.38 -0.14 -0.48 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.05 0.00 10 1 0.00 0.00 0.45 0.00 0.00 0.38 0.14 -0.48 0.00 11 1 0.00 0.00 -0.53 0.00 0.00 -0.53 -0.31 -0.25 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 -- 1084.7555 1175.3007 1179.7895 Red. masses -- 1.3618 1.0800 1.1586 Frc consts -- 0.9441 0.8789 0.9501 IR Inten -- 3.3605 0.9409 1.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 2 6 0.04 0.04 0.00 -0.03 0.03 0.00 0.05 -0.05 0.00 3 6 0.04 -0.08 0.00 0.00 0.02 0.00 -0.01 0.04 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 -0.04 0.00 -0.03 -0.03 0.00 -0.05 -0.05 0.00 6 1 -0.43 0.00 0.00 0.72 0.00 0.00 0.00 -0.01 0.00 7 1 -0.08 0.24 0.00 -0.24 0.37 0.00 0.31 -0.45 0.00 8 1 -0.15 -0.52 0.00 -0.08 -0.18 0.00 0.15 0.42 0.00 9 1 0.25 0.00 0.00 -0.09 0.00 0.00 0.00 0.02 0.00 10 1 -0.15 0.52 0.00 -0.08 0.18 0.00 -0.15 0.42 0.00 11 1 -0.08 -0.24 0.00 -0.24 -0.37 0.00 -0.31 -0.45 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 -- 1227.5988 1333.4426 1448.9406 Red. masses -- 2.3756 2.2873 1.9910 Frc consts -- 2.1093 2.3962 2.4628 IR Inten -- 1.3590 30.6990 9.1404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.16 0.00 0.00 0.00 -0.04 0.00 2 6 0.04 -0.06 0.00 0.02 -0.09 0.00 -0.08 -0.01 0.00 3 6 0.09 0.02 0.00 0.08 0.17 0.00 0.09 0.15 0.00 4 6 0.09 -0.02 0.00 0.08 -0.17 0.00 -0.09 0.15 0.00 5 6 0.04 0.06 0.00 0.02 0.09 0.00 0.08 -0.01 0.00 6 1 0.07 0.00 0.00 0.31 0.00 0.00 0.00 -0.06 0.00 7 1 -0.12 0.21 0.00 0.18 -0.35 0.00 0.15 -0.38 0.00 8 1 0.24 0.35 0.00 -0.19 -0.43 0.00 -0.19 -0.49 0.00 9 1 0.62 0.00 0.00 -0.16 0.00 0.00 0.00 -0.13 0.00 10 1 0.24 -0.35 0.00 -0.19 0.43 0.00 0.19 -0.49 0.00 11 1 -0.12 -0.21 0.00 0.18 0.35 0.00 -0.15 -0.38 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 -- 1463.0632 1564.7630 1591.9427 Red. masses -- 2.0537 4.1874 4.2779 Frc consts -- 2.5901 6.0408 6.3876 IR Inten -- 13.8430 7.2574 40.2260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 0.00 2 6 -0.05 0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 3 6 0.04 -0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 4 6 0.04 0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 5 6 -0.05 -0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 6 1 0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 7 1 0.33 -0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 0.00 8 1 0.09 -0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 9 1 0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 10 1 0.09 0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 11 1 0.33 0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 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 -- 2445.8792 3027.3275 3029.6186 Red. masses -- 1.0947 1.0789 1.0825 Frc consts -- 3.8586 5.8256 5.8540 IR Inten -- 368.5550 107.1544 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 3 6 0.00 0.00 0.00 0.03 -0.01 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 0.04 -0.02 0.00 -0.04 0.02 0.00 6 1 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.45 0.29 0.00 0.44 0.28 0.00 8 1 0.02 -0.02 0.00 -0.40 0.18 0.00 -0.44 0.20 0.00 9 1 0.00 0.99 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.02 -0.02 0.00 0.40 0.18 0.00 -0.44 -0.20 0.00 11 1 -0.01 0.00 0.00 -0.45 0.29 0.00 0.44 -0.28 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 -- 3059.7449 3061.3463 3115.3617 Red. masses -- 1.0928 1.0886 1.0928 Frc consts -- 6.0277 6.0108 6.2488 IR Inten -- 379.6420 11.2790 111.8498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 2 6 0.04 0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 3 6 0.04 -0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 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 0.03 -0.02 0.00 0.02 -0.01 0.00 6 1 0.01 0.00 0.00 0.00 -0.30 0.00 0.00 0.94 0.00 7 1 -0.40 -0.26 0.00 0.33 0.21 0.00 0.19 0.12 0.00 8 1 -0.47 0.21 0.00 0.50 -0.22 0.00 0.08 -0.04 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 10 1 -0.47 -0.21 0.00 -0.50 -0.22 0.00 -0.08 -0.04 0.00 11 1 -0.40 0.26 0.00 -0.33 0.21 0.00 -0.19 0.12 0.00 12 5 0.00 0.00 0.00 0.00 0.01 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 -- 327.53446 337.90688 665.44133 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26444 0.25632 0.13016 Rotational constants (GHZ): 5.51008 5.34094 2.71210 Zero-point vibrational energy 246307.2 (Joules/Mol) 58.86883 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.21 581.90 813.07 817.71 874.48 (Kelvin) 1022.59 1088.06 1172.14 1256.97 1303.45 1319.91 1367.87 1368.84 1381.91 1456.45 1560.72 1690.99 1697.45 1766.24 1918.52 2084.70 2105.02 2251.34 2290.45 3519.07 4355.64 4358.94 4402.28 4404.59 4482.30 Zero-point correction= 0.093813 (Hartree/Particle) Thermal correction to Energy= 0.098515 Thermal correction to Enthalpy= 0.099459 Thermal correction to Gibbs Free Energy= 0.066168 Sum of electronic and zero-point Energies= -218.926709 Sum of electronic and thermal Energies= -218.922008 Sum of electronic and thermal Enthalpies= -218.921064 Sum of electronic and thermal Free Energies= -218.954355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.819 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 60.042 12.879 5.325 Vibration 1 0.743 1.531 1.074 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 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.367328D-30 -30.434946 -70.079053 Total V=0 0.520179D+13 12.716153 29.280024 Vib (Bot) 0.142219D-42 -42.847041 -98.658959 Vib (Bot) 1 0.489901D+00 -0.309892 -0.713552 Vib (Bot) 2 0.439262D+00 -0.357276 -0.822659 Vib (Bot) 3 0.273659D+00 -0.562791 -1.295873 Vib (Bot) 4 0.271243D+00 -0.566642 -1.304742 Vib (Bot) 5 0.243705D+00 -0.613135 -1.411796 Vib (V=0) 0.201399D+01 0.304057 0.700118 Vib (V=0) 1 0.120000D+01 0.079182 0.182323 Vib (V=0) 2 0.116555D+01 0.066529 0.153189 Vib (V=0) 3 0.106999D+01 0.029380 0.067650 Vib (V=0) 4 0.106883D+01 0.028910 0.066569 Vib (V=0) 5 0.105623D+01 0.023759 0.054706 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971468D+05 4.987428 11.483978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001250 0.000105171 -0.000000699 2 6 0.000054810 -0.000001029 0.000001302 3 6 -0.000037374 0.000036503 -0.000000306 4 6 0.000036287 0.000040686 0.000000000 5 6 -0.000056580 -0.000004707 0.000000145 6 1 -0.000000183 -0.000060548 -0.000000186 7 1 -0.000020669 -0.000026503 -0.000000118 8 1 0.000025257 0.000001619 -0.000000340 9 1 -0.000000748 0.000051548 -0.000000053 10 1 -0.000025263 0.000000747 -0.000000088 11 1 0.000020970 -0.000025907 0.000000090 12 5 0.000002244 -0.000117580 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117580 RMS 0.000036005 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 0.01513 0.02384 0.02972 0.03442 Eigenvalues --- 0.04729 0.05130 0.05615 0.05850 0.06294 Eigenvalues --- 0.06762 0.08434 0.09279 0.14852 0.15615 Eigenvalues --- 0.17170 0.17532 0.17888 0.24068 0.32158 Eigenvalues --- 0.35430 0.54210 0.56438 0.75485 0.76800 Eigenvalues --- 0.85714 0.98088 0.98542 1.12390 1.16706 Angle between quadratic step and forces= 59.54 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Y1 2.59855 0.00011 0.00000 0.00021 0.00022 2.59876 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.30444 0.00005 0.00000 -0.00003 -0.00003 2.30441 Y2 1.27938 0.00000 0.00000 0.00002 0.00003 1.27941 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 X3 2.41464 -0.00004 0.00000 -0.00014 -0.00014 2.41449 Y3 -1.36174 0.00004 0.00000 0.00003 0.00004 -1.36171 Z3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X4 -2.41466 0.00004 0.00000 0.00015 0.00015 -2.41451 Y4 -1.36171 0.00004 0.00000 0.00004 0.00004 -1.36167 Z4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.30441 -0.00006 0.00000 0.00002 0.00003 -2.30438 Y5 1.27942 0.00000 0.00000 0.00002 0.00002 1.27945 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Y6 4.66136 -0.00006 0.00000 0.00003 0.00003 4.66139 Z6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X7 4.04765 -0.00002 0.00000 0.00007 0.00007 4.04772 Y7 2.40111 -0.00003 0.00000 -0.00032 -0.00032 2.40080 Z7 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 X8 4.31339 0.00003 0.00000 0.00007 0.00007 4.31347 Y8 -2.19265 0.00000 0.00000 0.00030 0.00031 -2.19234 Z8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X9 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 Y9 -5.19931 0.00005 0.00000 -0.00004 -0.00004 -5.19934 Z9 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 X10 -4.31344 -0.00003 0.00000 -0.00006 -0.00006 -4.31350 Y10 -2.19256 0.00000 0.00000 0.00029 0.00029 -2.19227 Z10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.04761 0.00002 0.00000 -0.00007 -0.00007 -4.04768 Y11 2.40117 -0.00003 0.00000 -0.00031 -0.00031 2.40086 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Y12 -2.89650 -0.00012 0.00000 -0.00032 -0.00032 -2.89682 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-4.229136D-08 Optimization completed. -- Stationary point found. 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THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 2 minutes 52.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 17:13:17 2013.