Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5052. 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 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_FREQ_SY MM.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5,140=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_SYMM ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.2198 0.67701 C 0. 0. 1.37464 C 0. -1.2198 0.67701 C 0. -1.27809 -0.7207 C 0. 1.27809 -0.7207 H 0. 2.14156 1.27144 H 0. 0. 2.46627 H 0. -2.14156 1.27144 H 0. -2.28302 -1.16002 H 0. 2.28302 -1.16002 B 0. 0. -1.53218 H 0. 0. -2.7518 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 0.000000 1.219803 0.677008 2 6 0 0.000000 0.000000 1.374643 3 6 0 0.000000 -1.219803 0.677008 4 6 0 0.000000 -1.278094 -0.720695 5 6 0 0.000000 1.278094 -0.720695 6 1 0 0.000000 2.141557 1.271436 7 1 0 0.000000 0.000000 2.466271 8 1 0 0.000000 -2.141557 1.271436 9 1 0 0.000000 -2.283016 -1.160018 10 1 0 0.000000 2.283016 -1.160018 11 5 0 0.000000 0.000000 -1.532184 12 1 0 0.000000 0.000000 -2.751803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405210 0.000000 3 C 2.439606 1.405210 0.000000 4 C 2.862353 2.454377 1.398918 0.000000 5 C 1.398918 2.454377 2.862353 2.556188 0.000000 6 H 1.096802 2.144042 3.413515 3.957600 2.171210 7 H 2.165498 1.091628 2.165498 3.433697 3.433697 8 H 3.413515 2.144042 1.096802 2.171210 3.957600 9 H 3.955301 3.411256 2.122519 1.096756 3.588107 10 H 2.122519 3.411256 3.955301 3.588107 1.096756 11 B 2.523579 2.906827 2.523579 1.513948 1.513948 12 H 3.639322 4.126446 3.639322 2.399776 2.399776 6 7 8 9 10 6 H 0.000000 7 H 2.452325 0.000000 8 H 4.283114 2.452325 0.000000 9 H 5.048645 4.285106 2.435565 0.000000 10 H 2.435565 4.285106 5.048645 4.566032 0.000000 11 B 3.527967 3.998455 3.527967 2.313151 2.313151 12 H 4.557710 5.218074 4.557710 2.783153 2.783153 11 12 11 B 0.000000 12 H 1.219619 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219803 0.677008 2 6 0 0.000000 0.000000 1.374643 3 6 0 0.000000 -1.219803 0.677008 4 6 0 0.000000 -1.278094 -0.720695 5 6 0 0.000000 1.278094 -0.720695 6 1 0 0.000000 2.141557 1.271436 7 1 0 0.000000 0.000000 2.466271 8 1 0 0.000000 -2.141557 1.271436 9 1 0 0.000000 -2.283016 -1.160018 10 1 0 0.000000 2.283016 -1.160018 11 5 0 0.000000 0.000000 -1.532184 12 1 0 0.000000 0.000000 -2.751803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117785 5.3386131 2.7119070 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3659629020 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -219.020529353 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 symmetry-blocked form, NReq=33413429. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 1.12D+02 7.57D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 2.29D+01 1.73D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 1.64D-01 9.70D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 5.29D-04 4.83D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 1.19D-06 1.58D-04. 26 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 1.06D-09 4.76D-06. 7 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 9.12D-13 1.73D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 8.92D-16 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 170 with 27 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98372 -9.98371 -9.97444 -9.94516 -9.94515 Alpha occ. eigenvalues -- -6.47362 -0.60437 -0.51959 -0.46082 -0.36659 Alpha occ. eigenvalues -- -0.32169 -0.28944 -0.20938 -0.20383 -0.18993 Alpha occ. eigenvalues -- -0.16875 -0.13210 -0.09153 -0.08395 -0.03497 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21464 0.23250 0.26831 0.31516 0.33506 Alpha virt. eigenvalues -- 0.35287 0.35786 0.37024 0.40997 0.45223 Alpha virt. eigenvalues -- 0.48949 0.50931 0.51667 0.61198 0.61767 Alpha virt. eigenvalues -- 0.67919 0.69131 0.73807 0.76094 0.78806 Alpha virt. eigenvalues -- 0.80226 0.80422 0.81751 0.82594 0.83739 Alpha virt. eigenvalues -- 0.85615 0.86858 0.93695 0.98942 1.00631 Alpha virt. eigenvalues -- 1.01159 1.03243 1.03462 1.05579 1.11345 Alpha virt. eigenvalues -- 1.13411 1.16350 1.18782 1.26624 1.28268 Alpha virt. eigenvalues -- 1.30644 1.39435 1.39739 1.40918 1.48855 Alpha virt. eigenvalues -- 1.55981 1.58310 1.61757 1.62213 1.63734 Alpha virt. eigenvalues -- 1.75575 1.84666 1.86780 2.00348 2.06997 Alpha virt. eigenvalues -- 2.07251 2.08965 2.11646 2.11770 2.15271 Alpha virt. eigenvalues -- 2.18631 2.20394 2.28158 2.36365 2.45623 Alpha virt. eigenvalues -- 2.48134 2.50319 2.52051 2.52953 2.53667 Alpha virt. eigenvalues -- 2.58794 2.59217 2.60337 2.66656 2.66829 Alpha virt. eigenvalues -- 2.67684 2.73881 2.74794 2.77925 2.81017 Alpha virt. eigenvalues -- 2.88026 2.91968 2.93062 3.13317 3.19459 Alpha virt. eigenvalues -- 3.24154 3.31581 3.41453 3.42270 3.50917 Alpha virt. eigenvalues -- 3.61980 3.66295 3.86851 4.07516 4.38391 Alpha virt. eigenvalues -- 4.41724 4.61078 4.68175 4.95126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860449 0.528658 -0.039811 -0.031092 0.574260 0.322477 2 C 0.528658 4.989830 0.528658 -0.037461 -0.037461 -0.070232 3 C -0.039811 0.528658 4.860449 0.574260 -0.031092 0.007305 4 C -0.031092 -0.037461 0.574260 4.812674 -0.011643 0.000214 5 C 0.574260 -0.037461 -0.031092 -0.011643 4.812674 -0.052682 6 H 0.322477 -0.070232 0.007305 0.000214 -0.052682 0.836327 7 H -0.054919 0.339916 -0.054919 0.006207 0.006207 -0.009980 8 H 0.007305 -0.070232 0.322477 -0.052682 0.000214 -0.000271 9 H 0.000828 0.008772 -0.043600 0.310778 0.003105 0.000018 10 H -0.043600 0.008772 0.000828 0.003105 0.310778 -0.016062 11 B -0.017401 -0.078105 -0.017401 0.559732 0.559732 0.009113 12 H 0.001135 0.001585 0.001135 -0.026298 -0.026298 -0.000189 7 8 9 10 11 12 1 C -0.054919 0.007305 0.000828 -0.043600 -0.017401 0.001135 2 C 0.339916 -0.070232 0.008772 0.008772 -0.078105 0.001585 3 C -0.054919 0.322477 -0.043600 0.000828 -0.017401 0.001135 4 C 0.006207 -0.052682 0.310778 0.003105 0.559732 -0.026298 5 C 0.006207 0.000214 0.003105 0.310778 0.559732 -0.026298 6 H -0.009980 -0.000271 0.000018 -0.016062 0.009113 -0.000189 7 H 0.803918 -0.009980 -0.000283 -0.000283 0.000676 0.000012 8 H -0.009980 0.836327 -0.016062 0.000018 0.009113 -0.000189 9 H -0.000283 -0.016062 0.840459 -0.000154 -0.060546 -0.002390 10 H -0.000283 0.000018 -0.000154 0.840459 -0.060546 -0.002390 11 B 0.000676 0.009113 -0.060546 -0.060546 3.844345 0.320758 12 H 0.000012 -0.000189 -0.002390 -0.002390 0.320758 0.958280 Mulliken charges: 1 1 C -0.108290 2 C -0.112701 3 C -0.108290 4 C -0.107795 5 C -0.107795 6 H -0.026040 7 H -0.026572 8 H -0.026040 9 H -0.040926 10 H -0.040926 11 B -0.069473 12 H -0.225153 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134330 2 C -0.139273 3 C -0.134330 4 C -0.148721 5 C -0.148721 11 B -0.294627 APT charges: 1 1 C 0.134929 2 C -0.261337 3 C 0.134929 4 C -0.221558 5 C -0.221558 6 H -0.095623 7 H -0.072968 8 H -0.095623 9 H -0.092951 10 H -0.092951 11 B 0.163721 12 H -0.279010 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039306 2 C -0.334304 3 C 0.039306 4 C -0.314509 5 C -0.314509 11 B -0.115289 Electronic spatial extent (au): = 498.9297 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8492 Tot= 2.8492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9741 YY= -43.8499 ZZ= -49.9740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2919 YY= 1.4161 ZZ= -4.7080 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.4338 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6240 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6417 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1669 YYYY= -364.7974 ZZZZ= -431.2529 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9567 XXZZ= -73.2468 YYZZ= -124.8713 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883659629020D+02 E-N=-8.921618530056D+02 KE= 2.169326091114D+02 Symmetry A1 KE= 1.339782823260D+02 Symmetry A2 KE= 2.150295800555D+00 Symmetry B1 KE= 3.751981803491D+00 Symmetry B2 KE= 7.705204918138D+01 Exact polarizability: 26.845 0.000 83.381 0.000 0.000 86.215 Approx polarizability: 40.287 0.000 136.538 0.000 0.000 142.512 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.1896 0.0006 0.0007 0.0010 15.3919 19.2748 Low frequencies --- 371.6441 404.2296 565.3161 Diagonal vibrational polarizability: 2.8371588 1.9686352 3.0165396 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 B1 A2 B2 Frequencies -- 371.6440 404.2294 565.3160 Red. masses -- 2.6925 3.2171 5.7721 Frc consts -- 0.2191 0.3097 1.0868 IR Inten -- 2.3222 0.0000 0.1576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.23 0.22 2 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 3 6 -0.08 0.00 0.00 -0.22 0.00 0.00 0.00 0.23 -0.22 4 6 -0.14 0.00 0.00 0.23 0.00 0.00 0.00 -0.22 -0.21 5 6 -0.14 0.00 0.00 -0.23 0.00 0.00 0.00 -0.22 0.21 6 1 -0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.31 0.08 7 1 0.37 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 8 1 -0.20 0.00 0.00 -0.52 0.00 0.00 0.00 0.31 -0.08 9 1 -0.35 0.00 0.00 0.36 0.00 0.00 0.00 -0.34 0.06 10 1 -0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.34 -0.06 11 5 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 12 1 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 4 5 6 A1 B1 B1 Frequencies -- 568.4416 608.0022 710.7003 Red. masses -- 6.2898 1.4193 2.2841 Frc consts -- 1.1975 0.3091 0.6797 IR Inten -- 0.0896 11.5281 3.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 2 6 0.00 0.00 0.32 0.12 0.00 0.00 -0.14 0.00 0.00 3 6 0.00 0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 4 6 0.00 0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 5 6 0.00 -0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 6 1 0.00 -0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 7 1 0.00 0.00 0.32 -0.27 0.00 0.00 -0.58 0.00 0.00 8 1 0.00 0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 9 1 0.00 0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 10 1 0.00 -0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 11 5 0.00 0.00 -0.39 -0.01 0.00 0.00 0.13 0.00 0.00 12 1 0.00 0.00 -0.37 -0.54 0.00 0.00 -0.18 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 757.2995 813.6462 874.5433 Red. masses -- 1.2416 1.2462 1.4361 Frc consts -- 0.4195 0.4861 0.6472 IR Inten -- 7.1299 0.0000 27.7972 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 2 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 3 6 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 4 6 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 5 6 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 6 1 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 0.00 0.00 7 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 8 1 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 0.00 0.00 9 1 0.28 0.00 0.00 0.56 0.00 0.00 -0.29 0.00 0.00 10 1 0.28 0.00 0.00 -0.56 0.00 0.00 -0.29 0.00 0.00 11 5 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 12 1 0.35 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 905.9935 918.4512 950.6150 Red. masses -- 3.5300 1.2964 5.9976 Frc consts -- 1.7072 0.6443 3.1933 IR Inten -- 0.1146 0.8647 0.3417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 0.00 0.04 0.06 0.00 0.31 0.18 2 6 0.00 0.00 -0.13 0.00 -0.03 0.00 0.00 0.00 -0.22 3 6 0.00 0.02 -0.06 0.00 0.04 -0.06 0.00 -0.31 0.18 4 6 0.00 0.25 0.04 0.00 0.06 0.00 0.00 0.13 0.09 5 6 0.00 -0.25 0.04 0.00 0.06 0.00 0.00 -0.13 0.09 6 1 0.00 0.04 -0.17 0.00 0.00 0.12 0.00 0.25 0.26 7 1 0.00 0.00 -0.14 0.00 -0.19 0.00 0.00 0.00 -0.20 8 1 0.00 -0.04 -0.17 0.00 0.00 -0.12 0.00 -0.25 0.26 9 1 0.00 0.43 -0.33 0.00 0.10 -0.08 0.00 0.21 -0.15 10 1 0.00 -0.43 -0.33 0.00 0.10 0.08 0.00 -0.21 -0.15 11 5 0.00 0.00 0.28 0.00 -0.10 0.00 0.00 0.00 -0.32 12 1 0.00 0.00 0.30 0.00 -0.93 0.00 0.00 0.00 -0.32 13 14 15 A2 B1 A1 Frequencies -- 950.6550 959.9861 1012.0900 Red. masses -- 1.3074 1.1661 2.3557 Frc consts -- 0.6961 0.6332 1.4217 IR Inten -- 0.0000 1.8424 3.9142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.25 3 6 0.09 0.00 0.00 -0.06 0.00 0.00 0.00 -0.13 0.00 4 6 -0.08 0.00 0.00 0.05 0.00 0.00 0.00 -0.02 -0.10 5 6 0.08 0.00 0.00 0.05 0.00 0.00 0.00 0.02 -0.10 6 1 0.53 0.00 0.00 0.53 0.00 0.00 0.00 0.31 -0.25 7 1 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.26 8 1 -0.53 0.00 0.00 0.53 0.00 0.00 0.00 -0.31 -0.25 9 1 0.45 0.00 0.00 -0.38 0.00 0.00 0.00 0.14 -0.48 10 1 -0.45 0.00 0.00 -0.38 0.00 0.00 0.00 -0.14 -0.48 11 5 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 12 1 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.05 16 17 18 B2 B2 A1 Frequencies -- 1084.5345 1175.2403 1179.4090 Red. masses -- 1.3591 1.0804 1.1589 Frc consts -- 0.9419 0.8792 0.9498 IR Inten -- 3.3433 0.9367 1.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 2 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 4 6 0.00 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 5 6 0.00 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 6 1 0.00 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 7 1 0.00 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 8 1 0.00 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 9 1 0.00 0.15 -0.52 0.00 -0.08 0.17 0.00 0.15 -0.41 10 1 0.00 0.15 0.52 0.00 -0.08 -0.17 0.00 -0.15 -0.41 11 5 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 12 1 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 19 20 21 B2 B2 A1 Frequencies -- 1228.0955 1332.8148 1448.4362 Red. masses -- 2.3652 2.2970 1.9962 Frc consts -- 2.1018 2.4040 2.4675 IR Inten -- 1.4007 30.7380 9.1580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 2 6 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 3 6 0.00 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 4 6 0.00 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.16 5 6 0.00 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.16 6 1 0.00 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 7 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 8 1 0.00 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 9 1 0.00 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 10 1 0.00 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 11 5 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 12 1 0.00 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 22 23 24 B2 B2 A1 Frequencies -- 1463.1569 1564.6332 1591.8789 Red. masses -- 2.0548 4.1920 4.2782 Frc consts -- 2.5918 6.0465 6.3875 IR Inten -- 13.8337 7.3021 40.2092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 2 6 0.00 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 3 6 0.00 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 4 6 0.00 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 5 6 0.00 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 6 1 0.00 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 7 1 0.00 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 8 1 0.00 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 9 1 0.00 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 10 1 0.00 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 11 5 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 12 1 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 25 26 27 A1 A1 B2 Frequencies -- 2439.6742 3029.1158 3031.3869 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8392 5.8325 5.8609 IR Inten -- 369.7034 106.9684 0.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.04 -0.02 6 1 0.00 -0.01 0.00 0.00 0.45 0.28 0.00 0.43 0.27 7 1 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.45 0.28 0.00 0.43 -0.27 9 1 0.00 0.02 0.02 0.00 0.41 0.18 0.00 -0.45 -0.20 10 1 0.00 -0.02 0.02 0.00 -0.41 0.18 0.00 -0.45 0.20 11 5 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.99 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3061.4181 3062.7660 3116.1524 Red. masses -- 1.0928 1.0885 1.0928 Frc consts -- 6.0342 6.0159 6.2523 IR Inten -- 378.8010 10.7943 112.6545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.03 0.02 0.00 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 3 6 0.00 0.04 -0.02 0.00 -0.03 0.02 0.00 0.02 -0.01 4 6 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 5 6 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 6 1 0.00 -0.41 -0.26 0.00 -0.34 -0.22 0.00 0.20 0.12 7 1 0.00 0.01 0.00 0.00 0.00 0.31 0.00 0.00 0.93 8 1 0.00 -0.41 0.26 0.00 0.34 -0.22 0.00 -0.20 0.12 9 1 0.00 -0.46 -0.21 0.00 0.49 0.22 0.00 -0.08 -0.04 10 1 0.00 -0.46 0.21 0.00 -0.49 0.22 0.00 0.08 -0.04 11 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 ------------------- - 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 -- 327.43355 338.05432 665.48787 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26452 0.25621 0.13015 Rotational constants (GHZ): 5.51178 5.33861 2.71191 Zero-point vibrational energy 246313.0 (Joules/Mol) 58.87023 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.71 581.60 813.36 817.86 874.78 (Kelvin) 1022.54 1089.58 1170.65 1258.27 1303.52 1321.44 1367.72 1367.78 1381.20 1456.17 1560.40 1690.91 1696.90 1766.95 1917.62 2083.97 2105.15 2251.16 2290.36 3510.14 4358.22 4361.48 4404.69 4406.63 4483.44 Zero-point correction= 0.093816 (Hartree/Particle) Thermal correction to Energy= 0.098517 Thermal correction to Enthalpy= 0.099461 Thermal correction to Gibbs Free Energy= 0.066825 Sum of electronic and zero-point Energies= -218.926714 Sum of electronic and thermal Energies= -218.922013 Sum of electronic and thermal Enthalpies= -218.921068 Sum of electronic and thermal Free Energies= -218.953705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.839 68.689 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 24.425 Vibrational 60.043 12.878 5.323 Vibration 1 0.743 1.530 1.073 Vibration 2 0.769 1.461 0.947 Vibration 3 0.921 1.106 0.513 Vibration 4 0.924 1.100 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.183174D-30 -30.737137 -70.774873 Total V=0 0.260010D+13 12.414991 28.586573 Vib (Bot) 0.141826D-42 -42.848245 -98.661731 Vib (Bot) 1 0.489324D+00 -0.310403 -0.714730 Vib (Bot) 2 0.439560D+00 -0.356982 -0.821982 Vib (Bot) 3 0.273505D+00 -0.563035 -1.296435 Vib (Bot) 4 0.271166D+00 -0.566764 -1.305023 Vib (Bot) 5 0.243567D+00 -0.613381 -1.412362 Vib (V=0) 0.201318D+01 0.303882 0.699715 Vib (V=0) 1 0.119960D+01 0.079036 0.181987 Vib (V=0) 2 0.116574D+01 0.066602 0.153358 Vib (V=0) 3 0.106992D+01 0.029350 0.067581 Vib (V=0) 4 0.106880D+01 0.028896 0.066535 Vib (V=0) 5 0.105617D+01 0.023734 0.054649 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485782D+05 4.686441 10.790930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000251617 -0.000071509 2 6 0.000000000 0.000000000 0.000199682 3 6 0.000000000 0.000251617 -0.000071509 4 6 0.000000000 -0.000012296 0.000271504 5 6 0.000000000 0.000012296 0.000271504 6 1 0.000000000 0.000098175 -0.000055236 7 1 0.000000000 0.000000000 -0.000061501 8 1 0.000000000 -0.000098175 -0.000055236 9 1 0.000000000 0.000012763 -0.000066136 10 1 0.000000000 -0.000012763 -0.000066136 11 5 0.000000000 0.000000000 -0.000730569 12 1 0.000000000 0.000000000 0.000435141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730569 RMS 0.000173667 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 0.01510 0.02385 0.02974 0.03449 Eigenvalues --- 0.04723 0.05130 0.05612 0.05844 0.06302 Eigenvalues --- 0.06752 0.08435 0.09284 0.14843 0.15625 Eigenvalues --- 0.17158 0.17535 0.17890 0.24065 0.32122 Eigenvalues --- 0.35459 0.54150 0.56490 0.75468 0.76831 Eigenvalues --- 0.85771 0.98153 0.98581 1.12406 1.16709 Angle between quadratic step and forces= 54.92 degrees. ClnCor: largest displacement from symmetrization is 4.94D-12 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.03D-28 for atom 12. TrRot= 0.000000 0.000000 0.000107 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.30509 -0.00025 0.00000 -0.00071 -0.00071 2.30439 Z1 1.27936 -0.00007 0.00000 0.00011 0.00022 1.27957 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.59770 0.00020 0.00000 0.00117 0.00128 2.59898 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.30509 0.00025 0.00000 0.00071 0.00071 -2.30439 Z3 1.27936 -0.00007 0.00000 0.00011 0.00022 1.27957 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.41525 -0.00001 0.00000 0.00077 0.00077 -2.41448 Z4 -1.36192 0.00027 0.00000 0.00032 0.00043 -1.36149 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.41525 0.00001 0.00000 -0.00077 -0.00077 2.41448 Z5 -1.36192 0.00027 0.00000 0.00032 0.00043 -1.36149 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.04696 0.00010 0.00000 0.00076 0.00076 4.04771 Z6 2.40267 -0.00006 0.00000 -0.00181 -0.00170 2.40096 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 4.66058 -0.00006 0.00000 0.00092 0.00103 4.66161 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.04696 -0.00010 0.00000 -0.00076 -0.00076 -4.04771 Z8 2.40267 -0.00006 0.00000 -0.00181 -0.00170 2.40096 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.31427 0.00001 0.00000 0.00083 0.00083 -4.31345 Z9 -2.19212 -0.00007 0.00000 -0.00008 0.00002 -2.19209 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 4.31427 -0.00001 0.00000 -0.00083 -0.00083 4.31345 Z10 -2.19212 -0.00007 0.00000 -0.00008 0.00002 -2.19209 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 -2.89541 -0.00073 0.00000 -0.00134 -0.00123 -2.89664 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 -5.20015 0.00044 0.00000 0.00088 0.00099 -5.19916 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.001702 0.001800 YES RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-1.208420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AG361 1|13-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||BorataBenz ene_FREQ_SYMM||-1,1|C,0.,1.219803,0.677008|C,0.,0.,1.374643|C,0.,-1.21 9803,0.677008|C,0.,-1.278094,-0.720695|C,0.,1.278094,-0.720695|H,0.,2. 141557,1.271436|H,0.,0.,2.466271|H,0.,-2.141557,1.271436|H,0.,-2.28301 6,-1.160018|H,0.,2.283016,-1.160018|B,0.,0.,-1.532184|H,0.,0.,-2.75180 3||Version=EM64W-G09RevD.01|State=1-A1|HF=-219.0205294|RMSD=7.908e-009 |RMSF=1.737e-004|ZeroPoint=0.0938157|Thermal=0.0985168|Dipole=0.,0.,1. 1209726|DipoleDeriv=-0.1646616,0.,0.,0.,0.2918749,-0.0048747,0.,-0.179 245,0.2775723,-0.233071,0.,0.,0.,-0.4439468,0.,0.,0.,-0.106992,-0.1646 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4,0.,0.00004602,-0.00439199,0.,-0.01487446,0.00867890,0.,0.01487446,0. 00867890,0.,0.,0.46943913,0.00501678,0.,0.,-0.00004326,0.,0.,0.0050167 8,0.,0.,0.00460170,0.,0.,0.00460170,0.,0.,-0.00019595,0.,0.,-0.0008345 4,0.,0.,-0.00019595,0.,0.,-0.00254309,0.,0.,-0.00254309,0.,0.,-0.03206 079,0.,0.,0.01917969,0.,-0.00439554,0.00044470,0.,0.00127149,0.,0.,-0. 00439554,-0.00044470,0.,0.00420657,0.02033944,0.,0.00420657,-0.0203394 4,0.,-0.00021501,-0.00151073,0.,0.00028418,0.,0.,-0.00021501,0.0015107 3,0.,0.00119933,-0.00106247,0.,0.00119933,0.00106247,0.,-0.03976856,0. ,0.,0.03662218,0.,-0.00307952,0.00069863,0.,0.,0.00006897,0.,0.0030795 2,0.00069863,0.,-0.00298285,-0.01078746,0.,0.00298285,-0.01078746,0.,- 0.00031016,-0.00123306,0.,0.,-0.00035763,0.,0.00031016,-0.00123306,0., 0.00134584,0.00044927,0.,-0.00134584,0.00044927,0.,0.,-0.18751784,0.,0 .,0.20955172||0.,0.00025162,0.00007151,0.,0.,-0.00019968,0.,-0.0002516 2,0.00007151,0.,0.00001230,-0.00027150,0.,-0.00001230,-0.00027150,0.,- 0.00009818,0.00005524,0.,0.,0.00006150,0.,0.00009818,0.00005524,0.,-0. 00001276,0.00006614,0.,0.00001276,0.00006614,0.,0.,0.00073057,0.,0.,-0 .00043514|||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:22:09 2013.