Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5896. 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 11-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jl10312\Desktop\3rdYearLab\JL_Borazine_frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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; ------------------ Borazine Frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09511 -1.20962 0. H 0. -2.6459 0. H 2.09511 -1.20962 0. H 2.29142 1.32295 0. H 0. 2.41923 0. H -2.29142 1.32295 0. N 0. 1.40948 0. N -1.22065 -0.70474 0. N 1.22065 -0.70474 0. B -1.25657 0.72548 0. B 1.25657 0.72548 0. B 0. -1.45096 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 1 0 -2.095115 -1.209615 0.000000 2 1 0 0.000000 -2.645898 0.000000 3 1 0 2.095115 -1.209615 0.000000 4 1 0 2.291415 1.322949 0.000000 5 1 0 0.000000 2.419231 0.000000 6 1 0 -2.291415 1.322949 0.000000 7 7 0 0.000000 1.409482 0.000000 8 7 0 -1.220647 -0.704741 0.000000 9 7 0 1.220647 -0.704741 0.000000 10 5 0 -1.256571 0.725482 0.000000 11 5 0 1.256571 0.725482 0.000000 12 5 0 0.000000 -1.450963 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190230 2.540161 0.000000 4 H 5.065128 4.582830 2.540160 0.000000 5 H 4.190230 5.065129 4.190230 2.540161 0.000000 6 H 2.540160 4.582830 5.065128 4.582830 2.540161 7 N 3.353979 4.055380 3.353979 2.293048 1.009749 8 N 1.009749 2.293048 3.353979 4.055380 3.353980 9 N 3.353979 2.293048 1.009749 2.293048 3.353980 10 B 2.108970 3.597940 3.870194 3.597940 2.108970 11 B 3.870194 3.597940 2.108970 1.194935 2.108970 12 B 2.108970 1.194935 2.108970 3.597940 3.870194 6 7 8 9 10 6 H 0.000000 7 N 2.293048 0.000000 8 N 2.293048 2.441294 0.000000 9 N 4.055380 2.441294 2.441294 0.000000 10 B 1.194935 1.430674 1.430674 2.860445 0.000000 11 B 3.597940 1.430674 2.860445 1.430674 2.513142 12 B 3.597940 2.860445 1.430673 1.430673 2.513142 11 12 11 B 0.000000 12 B 2.513142 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 2.095115 -1.209615 0.000000 2 1 0 0.000000 -2.645898 0.000000 3 1 0 -2.095115 -1.209615 0.000000 4 1 0 -2.291415 1.322949 0.000000 5 1 0 0.000000 2.419230 0.000000 6 1 0 2.291415 1.322949 0.000000 7 7 0 0.000000 1.409482 0.000000 8 7 0 1.220647 -0.704741 0.000000 9 7 0 -1.220647 -0.704741 0.000000 10 5 0 1.256571 0.725482 0.000000 11 5 0 -1.256571 0.725482 0.000000 12 5 0 0.000000 -1.450963 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684051 5.2684051 2.6342026 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 197.7427320347 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599015 A.U. after 12 cycles NFock= 12 Conv=0.65D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33414918. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.68D+00 6.81D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-01 8.19D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.87D-03 1.19D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.04D-05 9.30D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.10D-07 4.71D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.81D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.58D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28696 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11326 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02027 4.16618 4.16618 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455295 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779579 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455295 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779579 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455295 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779579 7 N 0.002242 -0.000062 0.002242 -0.037325 0.356186 -0.037325 8 N 0.356186 -0.037325 0.002242 -0.000062 0.002242 -0.037325 9 N 0.002242 -0.037325 0.356186 -0.037325 0.002242 -0.000062 10 B -0.030042 0.002907 0.000832 0.002907 -0.030042 0.383124 11 B 0.000832 0.002907 -0.030042 0.383124 -0.030042 0.002907 12 B -0.030042 0.383124 -0.030042 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.356186 0.002242 -0.030042 0.000832 -0.030042 2 H -0.000062 -0.037325 -0.037325 0.002907 0.002907 0.383124 3 H 0.002242 0.002242 0.356186 0.000832 -0.030042 -0.030042 4 H -0.037325 -0.000062 -0.037325 0.002907 0.383124 0.002907 5 H 0.356186 0.002242 0.002242 -0.030042 -0.030042 0.000832 6 H -0.037325 -0.037325 -0.000062 0.383124 0.002907 0.002907 7 N 6.335056 -0.026639 -0.026639 0.460177 0.460177 -0.017040 8 N -0.026639 6.335056 -0.026639 0.460177 -0.017040 0.460177 9 N -0.026639 -0.026639 6.335056 -0.017040 0.460177 0.460177 10 B 0.460177 0.460177 -0.017040 3.477662 -0.009026 -0.009026 11 B 0.460177 -0.017040 0.460177 -0.009026 3.477662 -0.009026 12 B -0.017040 0.460177 0.460177 -0.009026 -0.009026 3.477662 Mulliken charges: 1 1 H 0.250385 2 H -0.086726 3 H 0.250385 4 H -0.086726 5 H 0.250385 6 H -0.086726 7 N -0.471050 8 N -0.471050 9 N -0.471050 10 B 0.307391 11 B 0.307391 12 B 0.307391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220665 8 N -0.220665 9 N -0.220665 10 B 0.220665 11 B 0.220665 12 B 0.220665 APT charges: 1 1 H 0.188875 2 H -0.206395 3 H 0.188875 4 H -0.206393 5 H 0.188870 6 H -0.206393 7 N -0.820430 8 N -0.820439 9 N -0.820439 10 B 0.837950 11 B 0.837950 12 B 0.837968 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631560 8 N -0.631564 9 N -0.631564 10 B 0.631557 11 B 0.631557 12 B 0.631573 Electronic spatial extent (au): = 476.2636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2433 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3918 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3918 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8715 YYYY= -303.8715 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7560 YYZZ= -61.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977427320347D+02 E-N=-9.594876593901D+02 KE= 2.403795382508D+02 Symmetry A1 KE= 1.512549406997D+02 Symmetry A2 KE= 2.950881639948D+00 Symmetry B1 KE= 8.093661827677D+01 Symmetry B2 KE= 5.237097634397D+00 Exact polarizability: 62.446 0.000 62.446 0.000 0.000 27.641 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 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 --- -0.0286 -0.0125 -0.0041 2.9117 2.9386 4.0716 Low frequencies --- 289.7147 289.7154 404.4139 Diagonal vibrational polarizability: 7.3603327 7.3602105 14.1149789 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 E" E" A2" Frequencies -- 289.7147 289.7154 404.4139 Red. masses -- 2.9241 2.9241 1.9250 Frc consts -- 0.1446 0.1446 0.1855 IR Inten -- 0.0000 0.0000 23.5274 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 2 1 0.00 0.00 -0.10 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 4 1 0.00 0.00 -0.55 0.00 0.00 -0.43 0.00 0.00 0.53 5 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 0.65 0.00 0.00 -0.26 0.00 0.00 0.53 7 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 8 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 9 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.13 10 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 11 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 12 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 4 5 6 E' E' E" Frequencies -- 525.0761 525.0787 710.3584 Red. masses -- 6.4514 6.4514 1.1572 Frc consts -- 1.0480 1.0480 0.3441 IR Inten -- 0.6340 0.6343 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.24 0.00 0.29 -0.03 0.00 0.00 0.00 0.76 2 1 0.05 -0.35 0.00 -0.25 -0.07 0.00 0.00 0.00 0.03 3 1 0.01 0.20 0.00 0.32 0.12 0.00 0.00 0.00 -0.59 4 1 0.11 -0.28 0.00 -0.32 -0.01 0.00 0.00 0.00 -0.13 5 1 -0.04 0.35 0.00 0.18 0.07 0.00 0.00 0.00 -0.17 6 1 0.02 -0.26 0.00 -0.33 -0.10 0.00 0.00 0.00 0.10 7 7 0.04 0.36 0.00 -0.18 0.07 0.00 0.00 0.00 0.02 8 7 -0.28 0.00 0.00 0.18 -0.24 0.00 0.00 0.00 -0.07 9 7 0.19 -0.09 0.00 0.27 0.22 0.00 0.00 0.00 0.05 10 5 -0.16 0.05 0.00 -0.28 -0.21 0.00 0.00 0.00 -0.04 11 5 0.26 -0.03 0.00 -0.19 0.21 0.00 0.00 0.00 0.05 12 5 -0.03 -0.35 0.00 0.13 -0.07 0.00 0.00 0.00 -0.01 7 8 9 E" A2" A1' Frequencies -- 710.3605 732.4731 864.4437 Red. masses -- 1.1572 1.2622 7.4065 Frc consts -- 0.3441 0.3990 3.2609 IR Inten -- 0.0000 59.8691 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.24 0.00 0.00 0.56 0.36 -0.21 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 3 1 0.00 0.00 -0.54 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.04 0.00 0.00 0.08 -0.02 0.01 0.00 5 1 0.00 0.00 0.78 0.00 0.00 0.56 0.00 0.41 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 E" E" A2" Frequencies -- 927.5598 927.5602 936.9441 Red. masses -- 1.4801 1.4801 1.4557 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 236.1978 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.28 2 1 0.00 0.00 0.71 0.00 0.00 -0.32 0.00 0.00 0.49 3 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.28 4 1 0.00 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 0.49 5 1 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.28 6 1 0.00 0.00 -0.07 0.00 0.00 0.77 0.00 0.00 0.49 7 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 9 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 11 5 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 -0.10 12 5 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.5106 944.5135 944.9394 Red. masses -- 1.6462 1.6462 5.7235 Frc consts -- 0.8653 0.8653 3.0110 IR Inten -- 0.0041 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.18 0.00 0.04 0.22 0.00 -0.01 0.00 0.00 2 1 -0.13 -0.13 0.00 0.69 -0.03 0.00 0.00 0.42 0.00 3 1 -0.18 0.25 0.00 -0.03 -0.14 0.00 0.01 0.00 0.00 4 1 0.34 0.42 0.00 0.14 0.45 0.00 0.36 -0.21 0.00 5 1 -0.06 -0.09 0.00 0.32 -0.02 0.00 0.00 -0.01 0.00 6 1 -0.37 0.55 0.00 0.00 -0.27 0.00 -0.36 -0.21 0.00 7 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 0.01 0.00 8 7 0.07 0.00 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 9 7 -0.05 0.02 0.00 -0.06 -0.06 0.00 -0.01 0.00 0.00 10 5 -0.09 0.07 0.00 -0.09 -0.09 0.00 -0.34 -0.20 0.00 11 5 0.12 0.03 0.00 -0.05 0.11 0.00 0.34 -0.20 0.00 12 5 -0.02 -0.13 0.00 0.11 -0.02 0.00 0.00 0.40 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8691 1080.6879 1080.6887 Red. masses -- 1.0306 1.2599 1.2599 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.1993 0.1995 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.02 0.10 0.00 0.31 0.53 0.00 2 1 0.49 0.00 0.00 -0.48 0.02 0.00 -0.19 -0.05 0.00 3 1 -0.15 0.26 0.00 0.22 -0.43 0.00 -0.22 0.32 0.00 4 1 -0.25 -0.43 0.00 -0.08 -0.04 0.00 -0.25 -0.45 0.00 5 1 0.30 0.00 0.00 0.58 0.01 0.00 0.22 -0.03 0.00 6 1 -0.25 0.43 0.00 -0.23 0.33 0.00 0.13 -0.30 0.00 7 7 0.02 0.00 0.00 0.09 0.01 0.00 0.03 -0.03 0.00 8 7 -0.01 -0.02 0.00 -0.02 0.03 0.00 0.05 0.08 0.00 9 7 -0.01 0.02 0.00 0.02 -0.08 0.00 -0.05 0.04 0.00 10 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.03 -0.03 0.00 11 5 0.00 0.01 0.00 -0.05 0.02 0.00 -0.01 -0.02 0.00 12 5 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.3052 1314.1195 1400.1502 Red. masses -- 4.3232 1.4704 1.9480 Frc consts -- 3.9501 1.4961 2.2501 IR Inten -- 0.0000 0.0000 10.9485 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.33 0.00 -0.26 -0.44 0.00 -0.11 -0.34 0.00 2 1 0.28 0.00 0.00 -0.24 0.00 0.00 0.20 -0.09 0.00 3 1 0.19 -0.33 0.00 -0.26 0.44 0.00 0.30 -0.53 0.00 4 1 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.06 -0.27 0.00 5 1 -0.38 0.00 0.00 0.51 0.00 0.00 0.26 -0.08 0.00 6 1 -0.14 0.25 0.00 0.12 -0.21 0.00 0.22 -0.41 0.00 7 7 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.03 -0.07 0.00 8 7 0.07 0.13 0.00 0.05 0.09 0.00 0.08 0.00 0.00 9 7 0.07 -0.13 0.00 0.05 -0.09 0.00 -0.04 0.06 0.00 10 5 0.14 -0.25 0.00 0.01 -0.01 0.00 -0.11 0.17 0.00 11 5 0.14 0.25 0.00 0.01 0.01 0.00 0.11 0.07 0.00 12 5 -0.29 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.1521 1492.2390 1492.2396 Red. masses -- 1.9481 4.2287 4.2287 Frc consts -- 2.2501 5.5480 5.5479 IR Inten -- 10.9519 493.9064 493.9031 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.41 0.00 -0.29 -0.53 0.00 -0.13 -0.05 0.00 2 1 0.42 0.04 0.00 0.16 -0.15 0.00 -0.19 -0.13 0.00 3 1 0.10 0.00 0.00 0.18 -0.14 0.00 0.26 -0.51 0.00 4 1 0.24 0.30 0.00 0.09 0.23 0.00 0.19 -0.06 0.00 5 1 0.55 0.04 0.00 -0.39 0.07 0.00 0.47 0.06 0.00 6 1 0.11 0.02 0.00 -0.20 -0.02 0.00 -0.06 0.24 0.00 7 7 -0.07 0.04 0.00 0.18 0.07 0.00 -0.22 0.06 0.00 8 7 0.01 -0.08 0.00 0.15 0.23 0.00 -0.06 0.09 0.00 9 7 0.07 0.05 0.00 0.03 0.13 0.00 -0.16 0.21 0.00 10 5 0.06 0.05 0.00 -0.09 -0.16 0.00 0.18 -0.19 0.00 11 5 -0.05 -0.17 0.00 -0.16 -0.21 0.00 0.12 -0.12 0.00 12 5 -0.18 0.03 0.00 -0.17 -0.13 0.00 0.20 -0.11 0.00 25 26 27 E' E' A1' Frequencies -- 2641.2516 2641.2519 2651.1651 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5159 4.5159 4.5591 IR Inten -- 283.5626 283.5620 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.78 0.00 0.00 0.21 0.00 0.00 0.57 0.00 3 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.50 0.29 0.00 0.49 -0.29 0.00 0.50 -0.29 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.18 0.10 0.00 0.68 0.39 0.00 -0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.02 -0.01 0.00 -0.06 -0.04 0.00 0.05 0.03 0.00 11 5 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 12 5 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 28 29 30 A1' E' E' Frequencies -- 3641.5039 3643.3291 3643.3294 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4130 8.4161 8.4161 IR Inten -- 0.0000 39.7110 39.7128 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 -0.19 0.11 0.00 0.68 -0.39 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.49 0.28 0.00 0.50 0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 -0.20 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 8 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 9 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55931 342.55931 685.11862 X 0.74397 -0.66821 0.00000 Y 0.66821 0.74397 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26841 5.26841 2.63420 Zero-point vibrational energy 245814.3 (Joules/Mol) 58.75103 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.83 416.84 581.86 755.47 755.47 (Kelvin) 1022.05 1022.05 1053.86 1243.74 1334.55 1334.55 1348.05 1358.94 1358.94 1359.56 1513.40 1554.87 1554.87 1791.71 1890.72 2014.50 2014.50 2147.00 2147.00 3800.17 3800.17 3814.43 5239.31 5241.93 5241.93 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.067192 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.443 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.481 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.124134D-30 -30.906111 -71.163950 Total V=0 0.144093D+13 12.158643 27.996309 Vib (Bot) 0.255692D-42 -42.592283 -98.072357 Vib (Bot) 1 0.660177D+00 -0.180339 -0.415247 Vib (Bot) 2 0.660176D+00 -0.180341 -0.415250 Vib (Bot) 3 0.439299D+00 -0.357240 -0.822575 Vib (Bot) 4 0.305977D+00 -0.514311 -1.184245 Vib (Bot) 5 0.305975D+00 -0.514314 -1.184252 Vib (V=0) 0.296804D+01 0.472470 1.087903 Vib (V=0) 1 0.132815D+01 0.123247 0.283788 Vib (V=0) 2 0.132815D+01 0.123247 0.283787 Vib (V=0) 3 0.116557D+01 0.066538 0.153210 Vib (V=0) 4 0.108619D+01 0.035907 0.082679 Vib (V=0) 5 0.108619D+01 0.035906 0.082678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228314 9.736052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028103 0.000016225 0.000000000 2 1 0.000000000 -0.000084040 0.000000000 3 1 -0.000028103 0.000016225 0.000000000 4 1 0.000072781 0.000042020 0.000000000 5 1 0.000000000 -0.000032450 0.000000000 6 1 -0.000072781 0.000042020 0.000000000 7 7 0.000000000 0.000011443 0.000000000 8 7 -0.000009910 -0.000005722 0.000000000 9 7 0.000009910 -0.000005722 0.000000000 10 5 0.000170416 -0.000098389 0.000000000 11 5 -0.000170416 -0.000098389 0.000000000 12 5 0.000000000 0.000196779 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196779 RMS 0.000062562 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 --- 0.00862 0.00862 0.01376 0.02655 0.03930 Eigenvalues --- 0.03930 0.04350 0.04723 0.04724 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13847 0.16584 Eigenvalues --- 0.16584 0.17009 0.17468 0.22399 0.32883 Eigenvalues --- 0.32883 0.60008 0.60008 0.71564 0.74222 Eigenvalues --- 0.99816 0.99816 1.15135 1.15135 1.15378 Angle between quadratic step and forces= 18.95 degrees. ClnCor: largest displacement from symmetrization is 5.82D-09 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.95919 0.00003 0.00000 0.00010 0.00010 -3.95909 Y1 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -5.00002 -0.00008 0.00000 -0.00007 -0.00007 -5.00009 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.95919 -0.00003 0.00000 -0.00010 -0.00010 3.95909 Y3 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 4.33015 0.00007 0.00000 0.00006 0.00006 4.33020 Y4 2.50001 0.00004 0.00000 0.00003 0.00003 2.50004 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.57168 -0.00003 0.00000 -0.00012 -0.00012 4.57156 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.33015 -0.00007 0.00000 -0.00006 -0.00006 -4.33020 Y6 2.50001 0.00004 0.00000 0.00003 0.00003 2.50004 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66353 0.00001 0.00000 -0.00004 -0.00004 2.66350 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30669 -0.00001 0.00000 0.00003 0.00003 -2.30665 Y8 -1.33177 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30669 0.00001 0.00000 -0.00003 -0.00003 2.30665 Y9 -1.33177 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.37458 0.00017 0.00000 0.00026 0.00026 -2.37432 Y10 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.37458 -0.00017 0.00000 -0.00026 -0.00026 2.37432 Y11 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -2.74192 0.00020 0.00000 0.00030 0.00030 -2.74162 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.019902D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JL10312|1 1-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine scf=conver=9||Borazine Frequency||0,1|H,-2.0951149713,-1.209 6150498,0.|H,0.,-2.645898,0.|H,2.0951149713,-1.2096150498,0.|H,2.29141 50075,1.3229492143,0.|H,0.,2.4192305281,0.|H,-2.2914150075,1.322949214 3,0.|N,0.,1.409482,0.|N,-1.2206470945,-0.7047407857,0.|N,1.2206470945, -0.7047407857,0.|B,-1.2565711091,0.725481811,0.|B,1.2565711091,0.72548 1811,0.|B,0.,-1.4509631934,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF =-242.684599|RMSD=6.487e-010|RMSF=6.256e-005|ZeroPoint=0.0936257|Therm al=0.0988357|Dipole=0.,0.,0.|DipoleDeriv=0.1409388,-0.0237218,0.,-0.02 37141,0.1683321,0.,0.,0.,0.2573532,-0.1306759,0.,0.,0.,-0.3636071,0.,0 .,0.,-0.1249015,0.1409388,0.0237219,0.,0.0237141,0.1683321,0.,0.,0.,0. 2573532,-0.3053752,-0.1008582,0.,-0.1008587,-0.188905,0.,0.,0.,-0.1248 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 12:45:17 2015.