Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4288. 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 09-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_BORAZINE_freq.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. 2.41916 0. H -2.29145 1.32297 0. H -2.09506 -1.20958 0. H 0. -2.64594 0. H 2.09506 -1.20958 0. H 2.29145 1.32297 0. N 0. 1.40946 0. N -1.22063 -0.70473 0. N 1.22063 -0.70473 0. B 1.25643 0.7254 0. B -1.25643 0.7254 0. B 0. -1.45081 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 2.419164 0.000000 2 1 0 -2.291447 1.322967 0.000000 3 1 0 -2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 2.095058 -1.209582 0.000000 6 1 0 2.291447 1.322967 0.000000 7 7 0 0.000000 1.409459 0.000000 8 7 0 -1.220627 -0.704729 0.000000 9 7 0 1.220627 -0.704729 0.000000 10 5 0 1.256434 0.725403 0.000000 11 5 0 -1.256434 0.725403 0.000000 12 5 0 0.000000 -1.450805 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.190115 2.540152 0.000000 4 H 5.065099 4.582893 2.540153 0.000000 5 H 4.190115 5.065099 4.190116 2.540153 0.000000 6 H 2.540153 4.582894 5.065099 4.582893 2.540152 7 N 1.009705 2.293079 3.353900 4.055394 3.353900 8 N 3.353899 2.293078 1.009706 2.293079 3.353900 9 N 3.353899 4.055393 3.353900 2.293079 1.009706 10 B 2.108898 3.597852 3.869970 3.597853 2.108900 11 B 2.108898 1.195130 2.108900 3.597853 3.869970 12 B 3.869969 3.597852 2.108899 1.195130 2.108899 6 7 8 9 10 6 H 0.000000 7 N 2.293079 0.000000 8 N 4.055393 2.441254 0.000000 9 N 2.293078 2.441254 2.441254 0.000000 10 B 1.195130 1.430580 2.860264 1.430580 0.000000 11 B 3.597852 1.430580 1.430580 2.860264 2.512868 12 B 3.597852 2.860264 1.430580 1.430580 2.512868 11 12 11 B 0.000000 12 B 2.512868 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry B3H6N3 Framework group C2V[C2(HBNH),SGV(B2H4N2)] 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 1 0 0.000000 0.000000 2.419164 2 1 0 0.000000 2.291447 1.322967 3 1 0 0.000000 2.095058 -1.209582 4 1 0 0.000000 0.000000 -2.645935 5 1 0 0.000000 -2.095058 -1.209582 6 1 0 0.000000 -2.291447 1.322967 7 7 0 0.000000 0.000000 1.409459 8 7 0 0.000000 1.220627 -0.704729 9 7 0 0.000000 -1.220627 -0.704729 10 5 0 0.000000 -1.256434 0.725403 11 5 0 0.000000 1.256434 0.725403 12 5 0 0.000000 0.000000 -1.450805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689075 5.2689070 2.6344536 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 197.7511868890 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= 5.87D-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= 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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (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-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) = -242.684599694 A.U. after 12 cycles NFock= 12 Conv=0.80D-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=33414486. 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= 4.71D+01 3.44D+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= 4.30D+00 5.72D-01. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 4.45D-02 4.16D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 2.55D-04 3.01D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 4.45D-07 9.54D-05. 26 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 3.86D-10 3.32D-06. 3 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 4.43D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.65D-15 Solved reduced A of dimension 164 with 27 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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (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 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28690 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42102 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11087 1.12894 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30851 1.31023 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84802 1.91405 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98904 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02043 4.16629 4.16629 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455252 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779629 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455253 -0.003446 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779631 -0.003446 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003446 0.455253 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779629 7 N 0.356214 -0.037330 0.002242 -0.000062 0.002242 -0.037330 8 N 0.002242 -0.037330 0.356215 -0.037329 0.002242 -0.000062 9 N 0.002242 -0.000062 0.002242 -0.037329 0.356215 -0.037330 10 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383121 11 B -0.030045 0.383121 -0.030045 0.002909 0.000833 0.002909 12 B 0.000833 0.002909 -0.030047 0.383123 -0.030047 0.002909 7 8 9 10 11 12 1 H 0.356214 0.002242 0.002242 -0.030045 -0.030045 0.000833 2 H -0.037330 -0.037330 -0.000062 0.002909 0.383121 0.002909 3 H 0.002242 0.356215 0.002242 0.000833 -0.030045 -0.030047 4 H -0.000062 -0.037329 -0.037329 0.002909 0.002909 0.383123 5 H 0.002242 0.002242 0.356215 -0.030045 0.000833 -0.030047 6 H -0.037330 -0.000062 -0.037330 0.383121 0.002909 0.002909 7 N 6.334873 -0.026620 -0.026620 0.460193 0.460193 -0.017052 8 N -0.026620 6.334850 -0.026626 -0.017050 0.460195 0.460198 9 N -0.026620 -0.026626 6.334850 0.460195 -0.017050 0.460198 10 B 0.460193 -0.017050 0.460195 3.477721 -0.009025 -0.009020 11 B 0.460193 0.460195 -0.017050 -0.009025 3.477721 -0.009020 12 B -0.017052 0.460198 0.460198 -0.009020 -0.009020 3.477744 Mulliken charges: 1 1 H 0.250406 2 H -0.086767 3 H 0.250406 4 H -0.086772 5 H 0.250406 6 H -0.086767 7 N -0.470942 8 N -0.470926 9 N -0.470926 10 B 0.307305 11 B 0.307305 12 B 0.307273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220536 8 N -0.220520 9 N -0.220520 10 B 0.220538 11 B 0.220538 12 B 0.220500 APT charges: 1 1 H 0.188930 2 H -0.206457 3 H 0.188940 4 H -0.206459 5 H 0.188940 6 H -0.206457 7 N -0.820535 8 N -0.820500 9 N -0.820500 10 B 0.838017 11 B 0.838017 12 B 0.838068 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631605 8 N -0.631561 9 N -0.631561 10 B 0.631560 11 B 0.631560 12 B 0.631608 Electronic spatial extent (au): = 476.2362 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= -36.8213 YY= -33.2457 ZZ= -33.2459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3837 YY= 1.1919 ZZ= 1.1918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.3982 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.3981 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6052 YYYY= -303.8702 ZZZZ= -303.8712 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7536 XXZZ= -61.7537 YYZZ= -101.2902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977511868890D+02 E-N=-9.595045636732D+02 KE= 2.403802935232D+02 Symmetry A1 KE= 1.512551550972D+02 Symmetry A2 KE= 2.950938539686D+00 Symmetry B1 KE= 5.237154145332D+00 Symmetry B2 KE= 8.093704574095D+01 Exact polarizability: 27.642 0.000 62.444 0.000 0.000 62.444 Approx polarizability: 40.291 0.000 84.821 0.000 0.000 84.820 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 --- -4.0171 -3.0397 -0.0008 0.0002 0.0005 4.3402 Low frequencies --- 289.7186 289.7942 404.5430 Diagonal vibrational polarizability: 14.1233638 7.3607834 7.3608460 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 A2 B1 B1 Frequencies -- 289.7186 289.7942 404.5430 Red. masses -- 2.9267 2.9267 1.9269 Frc consts -- 0.1447 0.1448 0.1858 IR Inten -- 0.0000 0.0000 23.6073 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.27 0.00 0.00 0.16 0.00 0.00 2 1 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 3 1 0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 4 1 0.00 0.00 0.00 0.70 0.00 0.00 0.53 0.00 0.00 5 1 -0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 6 1 0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 7 7 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 8 7 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 9 7 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 10 5 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 11 5 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 12 5 0.00 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 4 5 6 A1 B2 A2 Frequencies -- 525.0777 525.0826 710.1716 Red. masses -- 6.4523 6.4522 1.1572 Frc consts -- 1.0481 1.0481 0.3439 IR Inten -- 0.6325 0.6318 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.36 0.00 0.18 0.00 0.00 0.00 0.00 2 1 0.00 -0.05 -0.28 0.00 -0.33 -0.05 -0.12 0.00 0.00 3 1 0.00 -0.08 0.22 0.00 0.32 -0.08 -0.69 0.00 0.00 4 1 0.00 0.00 -0.36 0.00 -0.25 0.00 0.00 0.00 0.00 5 1 0.00 0.08 0.22 0.00 0.32 0.08 0.69 0.00 0.00 6 1 0.00 0.05 -0.28 0.00 -0.33 0.05 0.12 0.00 0.00 7 7 0.00 0.00 0.37 0.00 -0.18 0.00 0.00 0.00 0.00 8 7 0.00 -0.24 -0.04 0.00 0.23 -0.24 0.06 0.00 0.00 9 7 0.00 0.24 -0.04 0.00 0.23 0.24 -0.06 0.00 0.00 10 5 0.00 0.21 0.01 0.00 -0.24 0.21 -0.05 0.00 0.00 11 5 0.00 -0.21 0.01 0.00 -0.24 -0.21 0.05 0.00 0.00 12 5 0.00 0.00 -0.36 0.00 0.13 0.00 0.00 0.00 0.00 7 8 9 B1 B1 A1 Frequencies -- 710.2595 732.4335 864.5550 Red. masses -- 1.1572 1.2616 7.4072 Frc consts -- 0.3439 0.3987 3.2620 IR Inten -- 0.0007 60.0660 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.80 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.41 2 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.02 0.01 3 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 0.36 -0.21 4 1 -0.13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 -0.02 5 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 -0.36 -0.21 6 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.02 0.01 7 7 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.41 8 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.35 -0.20 9 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.35 -0.20 10 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 11 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 12 5 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 10 11 12 B1 A2 B1 Frequencies -- 927.9348 927.9493 937.2278 Red. masses -- 1.4796 1.4795 1.4554 Frc consts -- 0.7506 0.7506 0.7532 IR Inten -- 0.0002 0.0000 235.9314 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 2 1 -0.39 0.00 0.00 -0.67 0.00 0.00 0.49 0.00 0.00 3 1 -0.09 0.00 0.00 0.16 0.00 0.00 -0.28 0.00 0.00 4 1 0.78 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 5 1 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.28 0.00 0.00 6 1 -0.39 0.00 0.00 0.67 0.00 0.00 0.49 0.00 0.00 7 7 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 8 7 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 9 7 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 10 5 0.08 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 11 5 0.08 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 12 5 -0.17 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 13 14 15 A1 B2 A1 Frequencies -- 944.7484 944.7729 945.0599 Red. masses -- 1.6473 1.6467 5.7164 Frc consts -- 0.8663 0.8660 3.0081 IR Inten -- 0.0038 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.10 0.00 0.32 0.00 0.00 0.00 0.01 2 1 0.00 -0.37 0.49 0.00 0.07 -0.36 0.00 0.35 0.23 3 1 0.00 0.18 0.22 0.00 0.01 0.18 0.00 0.02 0.00 4 1 0.00 0.00 -0.13 0.00 0.70 0.00 0.00 0.00 -0.42 5 1 0.00 -0.18 0.22 0.00 0.01 -0.18 0.00 -0.02 0.00 6 1 0.00 0.37 0.49 0.00 0.07 0.36 0.00 -0.35 0.23 7 7 0.00 0.00 -0.09 0.00 0.05 0.00 0.00 0.00 -0.01 8 7 0.00 0.06 0.01 0.00 -0.05 0.06 0.00 0.00 0.00 9 7 0.00 -0.06 0.01 0.00 -0.05 -0.06 0.00 0.00 0.00 10 5 0.00 0.11 0.05 0.00 -0.07 0.10 0.00 -0.34 0.20 11 5 0.00 -0.11 0.05 0.00 -0.07 -0.10 0.00 0.34 0.20 12 5 0.00 0.00 -0.13 0.00 0.11 0.00 0.00 0.00 -0.40 16 17 18 B2 A1 B2 Frequencies -- 1052.1114 1080.7856 1080.8099 Red. masses -- 1.0305 1.2589 1.2590 Frc consts -- 0.6721 0.8664 0.8665 IR Inten -- 0.0000 0.2045 0.2035 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.30 0.00 0.00 0.00 -0.04 0.00 0.62 0.00 2 1 0.00 -0.25 0.43 0.00 0.20 -0.40 0.00 -0.17 0.20 3 1 0.00 -0.15 -0.26 0.00 0.28 0.45 0.00 0.13 0.28 4 1 0.00 0.49 0.00 0.00 0.00 -0.05 0.00 -0.52 0.00 5 1 0.00 -0.15 0.26 0.00 -0.28 0.45 0.00 0.13 -0.28 6 1 0.00 -0.25 -0.43 0.00 -0.20 -0.40 0.00 -0.17 -0.20 7 7 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 8 7 0.00 -0.01 -0.02 0.00 0.06 0.06 0.00 0.00 0.06 9 7 0.00 -0.01 0.02 0.00 -0.06 0.06 0.00 0.00 -0.06 10 5 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 11 5 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 12 5 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 19 20 21 B2 B2 A1 Frequencies -- 1245.7564 1314.1114 1400.3040 Red. masses -- 4.2998 1.4733 1.9468 Frc consts -- 3.9315 1.4990 2.2491 IR Inten -- 0.0000 0.0000 10.6597 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.39 0.00 0.00 0.51 0.00 0.00 0.00 -0.09 2 1 0.00 -0.14 0.25 0.00 0.12 -0.21 0.00 0.16 -0.38 3 1 0.00 0.19 0.33 0.00 -0.26 -0.44 0.00 -0.23 -0.48 4 1 0.00 0.29 0.00 0.00 -0.24 0.00 0.00 0.00 -0.10 5 1 0.00 0.19 -0.33 0.00 -0.26 0.44 0.00 0.23 -0.48 6 1 0.00 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.16 -0.38 7 7 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.00 -0.08 8 7 0.00 0.07 0.13 0.00 0.05 0.09 0.00 0.07 0.03 9 7 0.00 0.07 -0.13 0.00 0.05 -0.09 0.00 -0.07 0.03 10 5 0.00 0.14 0.25 0.00 0.01 0.01 0.00 0.12 0.13 11 5 0.00 0.14 -0.25 0.00 0.01 -0.01 0.00 -0.12 0.13 12 5 0.00 -0.29 0.00 0.00 -0.02 0.00 0.00 0.00 -0.08 22 23 24 B2 A1 B2 Frequencies -- 1400.3414 1492.4810 1492.4900 Red. masses -- 1.9470 4.2407 4.2394 Frc consts -- 2.2494 5.5655 5.5639 IR Inten -- 10.6911 494.2768 494.2529 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.61 0.00 0.00 0.00 0.09 0.00 -0.61 0.00 2 1 0.00 0.19 -0.16 0.00 -0.19 0.14 0.00 -0.09 -0.19 3 1 0.00 0.22 0.23 0.00 -0.30 -0.43 0.00 -0.08 -0.30 4 1 0.00 0.47 0.00 0.00 0.00 -0.20 0.00 0.25 0.00 5 1 0.00 0.22 -0.23 0.00 0.30 -0.43 0.00 -0.08 0.30 6 1 0.00 0.19 0.16 0.00 0.19 0.14 0.00 -0.09 0.19 7 7 0.00 -0.07 0.00 0.00 0.00 0.09 0.00 0.28 0.00 8 7 0.00 0.04 -0.07 0.00 0.08 0.24 0.00 0.14 0.08 9 7 0.00 0.04 0.07 0.00 -0.08 0.24 0.00 0.14 -0.08 10 5 0.00 0.01 -0.12 0.00 -0.04 -0.24 0.00 -0.20 -0.04 11 5 0.00 0.01 0.12 0.00 0.04 -0.24 0.00 -0.20 0.04 12 5 0.00 -0.20 0.00 0.00 0.00 -0.17 0.00 -0.27 0.00 25 26 27 A1 B2 A1 Frequencies -- 2639.8995 2639.9288 2649.8405 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5113 4.5114 4.5546 IR Inten -- 283.7801 283.7784 0.0012 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 2 1 0.00 0.35 0.20 0.00 0.61 0.35 0.00 -0.50 -0.29 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.57 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.00 -0.35 0.20 0.00 0.61 -0.35 0.00 0.50 -0.29 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 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 -0.05 0.03 11 5 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 0.05 0.03 12 5 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.06 28 29 30 A1 A1 B2 Frequencies -- 3642.0579 3643.8707 3643.8933 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4156 8.4186 8.4187 IR Inten -- 0.0029 39.7809 39.7848 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.58 0.00 0.00 0.81 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.50 -0.29 0.00 -0.36 0.21 0.00 0.61 -0.35 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.50 -0.29 0.00 0.36 0.21 0.00 0.61 0.35 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 8 7 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.04 0.03 9 7 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.04 -0.03 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 -- 342.52665 342.52668 685.05332 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26891 5.26891 2.63445 Zero-point vibrational energy 245820.7 (Joules/Mol) 58.75255 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.84 416.95 582.05 755.47 755.48 (Kelvin) 1021.78 1021.90 1053.81 1243.90 1335.09 1335.11 1348.46 1359.28 1359.32 1359.73 1513.75 1555.01 1555.04 1792.36 1890.71 2014.72 2014.78 2147.34 2147.36 3798.22 3798.26 3812.52 5240.10 5242.71 5242.74 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= 0.066158 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.618442 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.022 20.440 70.768 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 24.511 Vibrational 60.244 14.478 7.164 Vibration 1 0.686 1.693 1.476 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 0.371278D-30 -30.430301 -70.068357 Total V=0 0.432086D+13 12.635570 29.094475 Vib (Bot) 0.254957D-42 -42.593532 -98.075232 Vib (Bot) 1 0.660167D+00 -0.180346 -0.415262 Vib (Bot) 2 0.659968D+00 -0.180477 -0.415564 Vib (Bot) 3 0.439117D+00 -0.357420 -0.822989 Vib (Bot) 4 0.305976D+00 -0.514313 -1.184249 Vib (Bot) 5 0.305972D+00 -0.514319 -1.184263 Vib (V=0) 0.296714D+01 0.472338 1.087599 Vib (V=0) 1 0.132814D+01 0.123245 0.283782 Vib (V=0) 2 0.132798D+01 0.123193 0.283662 Vib (V=0) 3 0.116545D+01 0.066494 0.153107 Vib (V=0) 4 0.108619D+01 0.035907 0.082678 Vib (V=0) 5 0.108619D+01 0.035906 0.082676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.507426D+05 4.705373 10.834522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000001010 0.000000000 2 1 0.000000426 -0.000000244 0.000000000 3 1 -0.000000173 0.000000311 0.000000000 4 1 0.000000000 0.000000484 0.000000000 5 1 0.000000173 0.000000311 0.000000000 6 1 -0.000000426 -0.000000244 0.000000000 7 7 0.000000000 -0.000004168 0.000000000 8 7 -0.000008866 0.000005588 0.000000000 9 7 0.000008866 0.000005588 0.000000000 10 5 -0.000003859 -0.000002128 0.000000000 11 5 0.000003859 -0.000002128 0.000000000 12 5 0.000000000 -0.000004381 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008866 RMS 0.000002873 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 0.02654 0.03932 Eigenvalues --- 0.03932 0.04351 0.04721 0.04722 0.05459 Eigenvalues --- 0.05460 0.08140 0.08140 0.13845 0.16583 Eigenvalues --- 0.16585 0.17011 0.17472 0.22398 0.32870 Eigenvalues --- 0.32871 0.60009 0.60012 0.71525 0.74275 Eigenvalues --- 0.99831 0.99834 1.15178 1.15179 1.15415 Angle between quadratic step and forces= 55.99 degrees. ClnCor: largest displacement from symmetrization is 1.22D-13 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.31D-30 for atom 4. TrRot= 0.000000 -0.000001 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 4.57156 0.00000 0.00000 -0.00001 -0.00002 4.57154 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -4.33021 0.00000 0.00000 0.00001 0.00001 -4.33020 Y2 2.50005 0.00000 0.00000 0.00001 0.00001 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.95909 0.00000 0.00000 -0.00002 -0.00002 -3.95911 Y3 -2.28578 0.00000 0.00000 0.00001 0.00001 -2.28577 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 -5.00009 0.00000 0.00000 0.00001 0.00001 -5.00009 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 3.95909 0.00000 0.00000 0.00002 0.00002 3.95911 Y5 -2.28578 0.00000 0.00000 0.00001 0.00001 -2.28577 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33021 0.00000 0.00000 -0.00001 -0.00001 4.33020 Y6 2.50005 0.00000 0.00000 0.00001 0.00001 2.50005 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 2.66349 0.00000 0.00000 -0.00002 -0.00002 2.66347 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30665 -0.00001 0.00000 -0.00002 -0.00002 -2.30667 Y8 -1.33174 0.00001 0.00000 0.00001 0.00000 -1.33174 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30665 0.00001 0.00000 0.00002 0.00002 2.30667 Y9 -1.33174 0.00001 0.00000 0.00001 0.00000 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.37432 0.00000 0.00000 0.00000 0.00000 2.37431 Y10 1.37081 0.00000 0.00000 0.00000 -0.00001 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.37432 0.00000 0.00000 0.00000 0.00000 -2.37431 Y11 1.37081 0.00000 0.00000 0.00000 -0.00001 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 -2.74162 0.00000 0.00000 0.00000 0.00000 -2.74162 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-2.680273D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|B3H6N3|KVM12|09- Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9||Borazine Frequency||0,1|H,0.,2.419164,0.|H,-2.29 1447,1.322967,0.|H,-2.095058,-1.209582,0.|H,0.,-2.645935,0.|H,2.095058 ,-1.209582,0.|H,2.291447,1.322967,0.|N,0.,1.409459,0.|N,-1.220627,-0.7 04729,0.|N,1.220627,-0.704729,0.|B,1.256434,0.725403,0.|B,-1.256434,0. 725403,0.|B,0.,-1.450805,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-2 42.6845997|RMSD=7.995e-010|RMSF=2.873e-006|ZeroPoint=0.0936282|Thermal =0.0988376|Dipole=0.,0.0000065,0.|DipoleDeriv=0.1820588,0.,0.,0.,0.127 3778,0.,0.,0.,0.2573531,-0.3054962,0.100919,0.,0.1009171,-0.1889481,0. ,0.,0.,-0.1249274,0.141054,-0.0236817,0.,-0.0236725,0.1683998,0.,0.,0. ,0.2573648,-0.1306854,0.,0.,0.,-0.363763,0.,0.,0.,-0.12493,0.141054,0. 0236817,0.,0.0236725,0.1683998,0.,0.,0.,0.2573648,-0.3054962,-0.100919 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HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 11:45:59 2015.