Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5688. 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 10-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\am7412\inorganic comp\Aromaticity project\borazine\fre quency analysis\BORAZINE frequency analysis.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 0. -2.64594 0. H -2.09504 -1.20957 0. H -2.29145 1.32297 0. H 0. 2.41914 0. H 2.29145 1.32297 0. H 2.09504 -1.20957 0. B 1.25646 0.72542 0. B -1.25646 0.72542 0. B 0. -1.45084 0. N 0. 1.40944 0. N -1.22061 -0.70472 0. N 1.22061 -0.70472 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 0.000000 -2.645942 0.000000 2 1 0 -2.095039 -1.209571 0.000000 3 1 0 -2.291453 1.322971 0.000000 4 1 0 0.000000 2.419142 0.000000 5 1 0 2.291453 1.322971 0.000000 6 1 0 2.095039 -1.209571 0.000000 7 5 0 1.256460 0.725418 0.000000 8 5 0 -1.256460 0.725418 0.000000 9 5 0 0.000000 -1.450835 0.000000 10 7 0 0.000000 1.409444 0.000000 11 7 0 -1.220614 -0.704722 0.000000 12 7 0 1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540148 0.000000 3 H 4.582906 2.540147 0.000000 4 H 5.065084 4.190077 2.540147 0.000000 5 H 4.582906 5.065085 4.582906 2.540147 0.000000 6 H 2.540148 4.190078 5.065085 4.190077 2.540147 7 B 3.597883 3.869978 3.597882 2.108884 1.195107 8 B 3.597883 2.108885 1.195107 2.108884 3.597882 9 B 1.195107 2.108885 3.597882 3.869977 3.597882 10 N 4.055386 3.353868 2.293084 1.009698 2.293084 11 N 2.293084 1.009699 2.293084 3.353867 4.055386 12 N 2.293084 3.353868 4.055386 3.353867 2.293084 6 7 8 9 10 6 H 0.000000 7 B 2.108885 0.000000 8 B 3.869978 2.512920 0.000000 9 B 2.108885 2.512920 2.512920 0.000000 10 N 3.353868 1.430588 1.430588 2.860279 0.000000 11 N 3.353868 2.860279 1.430589 1.430588 2.441228 12 N 1.009699 1.430589 2.860279 1.430588 2.441228 11 12 11 N 0.000000 12 N 2.441228 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 0.000000 -2.645942 0.000000 2 1 0 -2.095039 -1.209571 0.000000 3 1 0 -2.291453 1.322971 0.000000 4 1 0 0.000000 2.419143 0.000000 5 1 0 2.291453 1.322971 0.000000 6 1 0 2.095039 -1.209571 0.000000 7 5 0 1.256460 0.725418 0.000000 8 5 0 -1.256460 0.725418 0.000000 9 5 0 0.000000 -1.450835 0.000000 10 7 0 0.000000 1.409444 0.000000 11 7 0 -1.220614 -0.704722 0.000000 12 7 0 1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688818 5.2688818 2.6344409 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 197.7508850630 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) = -242.684599184 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 3.44D+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= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.40D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.47D-05 8.61D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.26D-07 5.02D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.36D-10 4.23D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.89D-13 1.24D-07. InvSVY: IOpt=1 It= 1 EMax= 4.74D-16 Solved reduced A of dimension 104 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 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43403 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31992 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63682 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88029 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07217 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12897 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31025 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74479 1.74479 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84801 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73530 2.90046 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11331 3.14806 3.14806 3.15227 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56575 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02042 4.16627 4.16627 4.31312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779618 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455262 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779618 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455262 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779618 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455262 7 B 0.002908 0.000833 0.002908 -0.030046 0.383122 -0.030046 8 B 0.002908 -0.030046 0.383122 -0.030046 0.002908 0.000833 9 B 0.383122 -0.030046 0.002908 0.000833 0.002908 -0.030046 10 N -0.000062 0.002242 -0.037327 0.356212 -0.037327 0.002242 11 N -0.037327 0.356212 -0.037327 0.002242 -0.000062 0.002242 12 N -0.037327 0.002242 -0.000062 0.002242 -0.037327 0.356212 7 8 9 10 11 12 1 H 0.002908 0.002908 0.383122 -0.000062 -0.037327 -0.037327 2 H 0.000833 -0.030046 -0.030046 0.002242 0.356212 0.002242 3 H 0.002908 0.383122 0.002908 -0.037327 -0.037327 -0.000062 4 H -0.030046 -0.030046 0.000833 0.356212 0.002242 0.002242 5 H 0.383122 0.002908 0.002908 -0.037327 -0.000062 -0.037327 6 H -0.030046 0.000833 -0.030046 0.002242 0.002242 0.356212 7 B 3.477722 -0.009025 -0.009025 0.460196 -0.017049 0.460196 8 B -0.009025 3.477722 -0.009025 0.460196 0.460196 -0.017049 9 B -0.009025 -0.009025 3.477722 -0.017049 0.460196 0.460196 10 N 0.460196 0.460196 -0.017049 6.334877 -0.026628 -0.026628 11 N -0.017049 0.460196 0.460196 -0.026628 6.334877 -0.026628 12 N 0.460196 -0.017049 0.460196 -0.026628 -0.026628 6.334877 Mulliken charges: 1 1 H -0.086761 2 H 0.250399 3 H -0.086761 4 H 0.250399 5 H -0.086761 6 H 0.250399 7 B 0.307305 8 B 0.307305 9 B 0.307305 10 N -0.470943 11 N -0.470943 12 N -0.470943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220544 8 B 0.220544 9 B 0.220544 10 N -0.220544 11 N -0.220544 12 N -0.220544 APT charges: 1 1 H -0.206448 2 H 0.188925 3 H -0.206446 4 H 0.188921 5 H -0.206446 6 H 0.188925 7 B 0.838006 8 B 0.838006 9 B 0.838024 10 N -0.820484 11 N -0.820492 12 N -0.820492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631561 8 B 0.631561 9 B 0.631576 10 N -0.631563 11 N -0.631567 12 N -0.631567 Electronic spatial extent (au): = 476.2366 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= -33.2455 YY= -33.2455 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3965 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3965 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8710 YYYY= -303.8710 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7535 YYZZ= -61.7535 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977508850630D+02 E-N=-9.595040631443D+02 KE= 2.403803068123D+02 Symmetry A1 KE= 1.512551843444D+02 Symmetry A2 KE= 2.950926048505D+00 Symmetry B1 KE= 8.093704155348D+01 Symmetry B2 KE= 5.237154865907D+00 Exact polarizability: 62.444 0.000 62.444 0.000 0.000 27.641 Approx polarizability: 84.821 0.000 84.821 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 --- -4.0533 -4.0509 -3.5449 -0.0037 0.0149 0.0237 Low frequencies --- 289.7385 289.7393 404.5345 Diagonal vibrational polarizability: 7.3604911 7.3603693 14.1253629 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 -- 289.7385 289.7393 404.5345 Red. masses -- 2.9262 2.9262 1.9266 Frc consts -- 0.1447 0.1447 0.1858 IR Inten -- 0.0000 0.0000 23.6061 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 3 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 5 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 7 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 8 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 9 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 12 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 525.0887 525.0915 710.1230 Red. masses -- 6.4518 6.4518 1.1572 Frc consts -- 1.0481 1.0481 0.3438 IR Inten -- 0.6322 0.6324 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.34 0.00 0.24 0.09 0.00 0.00 0.00 0.03 2 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 0.77 3 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 0.09 4 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 -0.21 5 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 -0.13 6 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 -0.57 7 5 0.14 -0.06 0.00 0.28 0.20 0.00 0.00 0.00 0.05 8 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 -0.04 9 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 -0.01 10 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 0.02 11 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 -0.07 12 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 710.1252 732.3347 864.5469 Red. masses -- 1.1572 1.2615 7.4071 Frc consts -- 0.3438 0.3986 3.2619 IR Inten -- 0.0000 60.0817 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 -0.36 -0.21 0.00 3 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 0.01 0.00 6 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.8918 927.8921 937.1785 Red. masses -- 1.4796 1.4796 1.4556 Frc consts -- 0.7506 0.7506 0.7532 IR Inten -- 0.0000 0.0000 235.9224 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 2 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 3 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 5 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 6 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 7 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 8 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 9 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 11 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.7173 944.7205 945.0458 Red. masses -- 1.6466 1.6466 5.7226 Frc consts -- 0.8658 0.8658 3.0113 IR Inten -- 0.0039 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.13 0.00 0.68 -0.03 0.00 0.00 -0.42 0.00 2 1 -0.18 0.26 0.00 -0.04 -0.12 0.00 -0.01 0.00 0.00 3 1 0.33 0.38 0.00 0.16 0.48 0.00 -0.36 0.22 0.00 4 1 -0.08 -0.09 0.00 0.31 -0.02 0.00 0.00 0.01 0.00 5 1 -0.37 0.57 0.00 -0.02 -0.23 0.00 0.36 0.21 0.00 6 1 0.17 0.16 0.00 0.06 0.23 0.00 0.01 0.00 0.00 7 5 -0.08 0.07 0.00 -0.10 -0.09 0.00 0.34 0.20 0.00 8 5 0.12 0.02 0.00 -0.04 0.11 0.00 -0.34 0.20 0.00 9 5 -0.03 -0.13 0.00 0.11 -0.03 0.00 0.00 -0.40 0.00 10 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 -0.01 0.00 11 7 -0.04 0.03 0.00 -0.07 -0.05 0.00 0.01 0.00 0.00 12 7 0.07 0.00 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0522 1080.7588 1080.7595 Red. masses -- 1.0305 1.2590 1.2590 Frc consts -- 0.6720 0.8665 0.8665 IR Inten -- 0.0000 0.2042 0.2043 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 2 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 3 1 -0.25 -0.43 0.00 -0.21 -0.30 0.00 -0.15 -0.34 0.00 4 1 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.04 0.00 5 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 6 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 7 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 8 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 11 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.07 0.00 12 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7204 1314.0597 1400.2888 Red. masses -- 4.3009 1.4731 1.9470 Frc consts -- 3.9324 1.4987 2.2493 IR Inten -- 0.0000 0.0000 10.6702 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.00 0.00 -0.24 0.00 0.00 0.12 -0.10 0.00 2 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.27 -0.52 0.00 3 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.10 -0.32 0.00 4 1 0.39 0.00 0.00 0.51 0.00 0.00 0.16 -0.09 0.00 5 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.20 -0.40 0.00 6 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.16 -0.41 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.11 0.16 0.00 8 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.12 0.10 0.00 9 5 0.29 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.07 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.02 -0.08 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.05 0.05 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.08 0.02 0.00 22 23 24 E' E' E' Frequencies -- 1400.2902 1492.4455 1492.4456 Red. masses -- 1.9470 4.2402 4.2402 Frc consts -- 2.2493 5.5646 5.5645 IR Inten -- 10.6752 494.2321 494.2344 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.03 0.00 0.06 0.19 0.00 -0.24 0.05 0.00 2 1 0.15 -0.09 0.00 -0.31 0.50 0.00 0.00 -0.18 0.00 3 1 0.23 0.25 0.00 -0.21 -0.08 0.00 0.03 -0.22 0.00 4 1 0.59 0.02 0.00 -0.16 -0.09 0.00 0.59 -0.02 0.00 5 1 0.15 -0.05 0.00 0.16 -0.18 0.00 0.13 0.15 0.00 6 1 0.27 0.34 0.00 0.27 0.34 0.00 0.16 0.40 0.00 7 5 0.04 0.08 0.00 -0.09 0.24 0.00 0.18 0.02 0.00 8 5 -0.03 -0.15 0.00 -0.01 0.22 0.00 0.20 0.10 0.00 9 5 -0.20 0.02 0.00 -0.07 0.17 0.00 0.26 0.04 0.00 10 7 -0.07 0.02 0.00 0.07 -0.09 0.00 -0.27 -0.02 0.00 11 7 0.06 0.06 0.00 0.12 -0.25 0.00 -0.12 0.02 0.00 12 7 0.02 -0.07 0.00 -0.04 -0.21 0.00 -0.16 -0.14 0.00 25 26 27 E' E' A1' Frequencies -- 2640.0837 2640.0840 2650.0077 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5120 4.5120 4.5552 IR Inten -- 283.7436 283.7432 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.78 0.00 0.00 0.21 0.00 0.00 0.57 0.00 2 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.50 0.29 0.00 0.50 -0.29 0.00 0.50 -0.29 0.00 4 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.18 0.10 0.00 0.68 0.39 0.00 -0.50 -0.29 0.00 6 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 7 5 -0.02 -0.01 0.00 -0.06 -0.04 0.00 0.05 0.03 0.00 8 5 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 9 5 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3642.1498 3643.9738 3643.9741 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4160 8.4191 8.4191 IR Inten -- 0.0000 39.7663 39.7681 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.50 -0.29 0.00 0.18 0.10 0.00 0.68 0.39 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 0.21 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 11 7 0.04 0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.00 12 7 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.04 0.02 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52832 342.52832 685.05663 X 0.50000 0.86603 0.00000 Y 0.86603 -0.50000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26888 5.26888 2.63444 Zero-point vibrational energy 245819.8 (Joules/Mol) 58.75234 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.87 416.87 582.03 755.48 755.49 (Kelvin) 1021.71 1021.71 1053.66 1243.89 1335.03 1335.03 1348.39 1359.24 1359.24 1359.71 1513.67 1554.97 1554.97 1792.31 1890.64 2014.70 2014.70 2147.29 2147.29 3798.49 3798.49 3812.77 5240.23 5242.86 5242.86 Zero-point correction= 0.093628 (Hartree/Particle) Thermal correction to Energy= 0.098838 Thermal correction to Enthalpy= 0.099782 Thermal correction to Gibbs Free Energy= 0.067194 Sum of electronic and zero-point Energies= -242.590971 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584817 Sum of electronic and thermal Free Energies= -242.617405 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.441 68.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.244 14.479 7.165 Vibration 1 0.686 1.693 1.475 Vibration 2 0.686 1.693 1.475 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.123819D-30 -30.907212 -71.166486 Total V=0 0.144046D+13 12.158503 27.995987 Vib (Bot) 0.255079D-42 -42.593326 -98.074757 Vib (Bot) 1 0.660115D+00 -0.180381 -0.415342 Vib (Bot) 2 0.660112D+00 -0.180382 -0.415345 Vib (Bot) 3 0.439129D+00 -0.357408 -0.822962 Vib (Bot) 4 0.305966D+00 -0.514326 -1.184280 Vib (Bot) 5 0.305964D+00 -0.514330 -1.184288 Vib (V=0) 0.296749D+01 0.472389 1.087716 Vib (V=0) 1 0.132810D+01 0.123231 0.283750 Vib (V=0) 2 0.132810D+01 0.123231 0.283749 Vib (V=0) 3 0.116546D+01 0.066497 0.153114 Vib (V=0) 4 0.108619D+01 0.035905 0.082674 Vib (V=0) 5 0.108619D+01 0.035904 0.082672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169143D+05 4.228255 9.735917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000008598 0.000000000 2 1 -0.000007190 -0.000004151 0.000000000 3 1 -0.000007446 0.000004299 0.000000000 4 1 0.000000000 0.000008302 0.000000000 5 1 0.000007446 0.000004299 0.000000000 6 1 0.000007190 -0.000004151 0.000000000 7 5 -0.000027391 -0.000015814 0.000000000 8 5 0.000027391 -0.000015814 0.000000000 9 5 0.000000000 0.000031628 0.000000000 10 7 0.000000000 0.000005795 0.000000000 11 7 -0.000005018 -0.000002897 0.000000000 12 7 0.000005018 -0.000002897 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031628 RMS 0.000009903 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 --- 0.00863 0.00863 0.01378 0.02653 0.03932 Eigenvalues --- 0.03932 0.04350 0.04721 0.04721 0.05459 Eigenvalues --- 0.05459 0.08140 0.08140 0.13845 0.16584 Eigenvalues --- 0.16584 0.17010 0.17472 0.22398 0.32872 Eigenvalues --- 0.32872 0.60012 0.60013 0.71530 0.74270 Eigenvalues --- 0.99831 0.99832 1.15179 1.15179 1.15418 Angle between quadratic step and forces= 37.37 degrees. ClnCor: largest displacement from symmetrization is 7.59D-10 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 3. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 -5.00011 -0.00001 0.00000 0.00002 0.00002 -5.00009 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95905 -0.00001 0.00000 -0.00004 -0.00004 -3.95909 Y2 -2.28576 0.00000 0.00000 -0.00002 -0.00002 -2.28578 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.33022 -0.00001 0.00000 0.00001 0.00001 -4.33020 Y3 2.50005 0.00000 0.00000 -0.00001 -0.00001 2.50004 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 4.57152 0.00001 0.00000 0.00005 0.00005 4.57156 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 4.33022 0.00001 0.00000 -0.00001 -0.00001 4.33020 Y5 2.50005 0.00000 0.00000 -0.00001 -0.00001 2.50005 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.95905 0.00001 0.00000 0.00004 0.00004 3.95909 Y6 -2.28576 0.00000 0.00000 -0.00002 -0.00002 -2.28578 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37437 -0.00003 0.00000 -0.00005 -0.00005 2.37432 Y7 1.37084 -0.00002 0.00000 -0.00003 -0.00003 1.37081 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.37437 0.00003 0.00000 0.00005 0.00005 -2.37432 Y8 1.37084 -0.00002 0.00000 -0.00003 -0.00003 1.37081 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74168 0.00003 0.00000 0.00006 0.00006 -2.74162 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66346 0.00001 0.00000 0.00003 0.00003 2.66350 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30663 -0.00001 0.00000 -0.00003 -0.00003 -2.30666 Y11 -1.33173 0.00000 0.00000 -0.00002 -0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30663 0.00001 0.00000 0.00003 0.00003 2.30666 Y12 -1.33173 0.00000 0.00000 -0.00002 -0.00002 -1.33175 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.395663D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d,p)|B3H6N3|AM7412|10 -Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9||borazine frequency||0,1|H,0.0000002007,-2.64594 2,0.|H,-2.0950388167,-1.2095713176,0.|H,-2.2914531924,1.3229710048,0.| H,-0.0000001835,2.4191426745,0.|H,2.2914529917,1.3229713524,0.|H,2.095 0390001,-1.2095709998,0.|B,1.2564601016,0.725417824,0.|B,-1.2564602116 ,0.7254176334,0.|B,0.00000011,-1.4508351003,0.|N,-0.0000001069,1.40944 4,0.|N,-1.2206141527,-0.704721914,0.|N,1.2206142596,-0.7047217289,0.|| Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845992|RMSD=6.511e-010|R MSF=9.903e-006|ZeroPoint=0.0936278|Thermal=0.0988375|Dipole=0.,0.,0.|D ipoleDeriv=-0.1306835,0.,0.,0.,-0.3637336,0.,0.,0.,-0.1249269,0.141027 ,-0.023692,0.,-0.0236843,0.1683859,0.,0.,0.,0.2573623,-0.305472,0.1009 098,0.,0.1009102,-0.1889423,0.,0.,0.,-0.1249228,0.1820568,-0.0000033,0 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 15:32:30 2015.