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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 07-Dec-2010 ****************************************** %chk=DFT_B3LYP_3-21G_B2H6_Opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # freq b3lyp/6-311g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; -------------------------- DFT B3LYP6-311gd B2H6 freq -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 B 1 B4 2 A3 3 D2 0 B 5 B5 1 A4 2 D3 0 H 6 B6 5 A5 1 D4 0 H 6 B7 5 A6 1 D5 0 Variables: B1 2.04023 B2 1.95535 B3 2.04023 B4 1.18749 B5 1.76731 B6 1.18749 B7 1.18749 A1 61.36685 A2 61.23846 A3 37.6595 A4 118.94547 A5 118.94547 A6 118.94547 D1 71.14754 D2 -44.97349 D3 51.6587 D4 0. D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0402 calculate D2E/DX2 analytically ! ! B2 1.9554 calculate D2E/DX2 analytically ! ! B3 2.0402 calculate D2E/DX2 analytically ! ! B4 1.1875 calculate D2E/DX2 analytically ! ! B5 1.7673 calculate D2E/DX2 analytically ! ! B6 1.1875 calculate D2E/DX2 analytically ! ! B7 1.1875 calculate D2E/DX2 analytically ! ! A1 61.3668 calculate D2E/DX2 analytically ! ! A2 61.2385 calculate D2E/DX2 analytically ! ! A3 37.6595 calculate D2E/DX2 analytically ! ! A4 118.9455 calculate D2E/DX2 analytically ! ! A5 118.9455 calculate D2E/DX2 analytically ! ! A6 118.9455 calculate D2E/DX2 analytically ! ! D1 71.1475 calculate D2E/DX2 analytically ! ! D2 -44.9735 calculate D2E/DX2 analytically ! ! D3 51.6587 calculate D2E/DX2 analytically ! ! D4 0.0 calculate D2E/DX2 analytically ! ! D5 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 2 1 0 0.000000 0.000000 2.040228 3 1 0 1.716226 0.000000 1.103223 4 1 0 0.577930 1.692577 1.058541 5 5 0 0.513256 0.512781 0.940083 6 5 0 1.202970 -0.512781 2.203368 7 1 0 1.138295 -1.692577 2.084910 8 1 0 1.716226 0.000000 3.143451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.040228 0.000000 3 H 2.040228 1.955354 0.000000 4 H 2.078300 2.040228 2.040228 0.000000 5 B 1.187490 1.317837 1.317837 1.187490 0.000000 6 B 2.562208 1.317837 1.317837 2.562208 1.767306 7 H 2.916742 2.040228 2.040228 3.581440 2.562208 8 H 3.581440 2.040228 2.040228 2.916742 2.562208 6 7 8 6 B 0.000000 7 H 1.187490 0.000000 8 H 1.187490 2.078300 0.000000 Stoichiometry B2H6 Framework group D2H[C2(B.B),C2"(H.H),SG"(H4)] Deg. of freedom 4 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.458371 -1.039150 0.000000 2 1 0 0.000000 0.000000 0.977677 3 1 0 0.000000 0.000000 -0.977677 4 1 0 -1.458371 1.039150 0.000000 5 5 0 -0.883653 0.000000 0.000000 6 5 0 0.883653 0.000000 0.000000 7 1 0 1.458371 -1.039150 0.000000 8 1 0 1.458371 1.039150 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4770087 18.2488878 16.7787657 Standard basis: 6-311G(d) (5D, 7F) There are 15 symmetry adapted basis functions of AG symmetry. There are 7 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 54 basis functions, 94 primitive gaussians, 56 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0730162045 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 15 7 4 1 1 7 7 12 NBsUse= 54 1.00D-06 NBFU= 15 7 4 1 1 7 7 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2U) (AG) (B1G) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (B1U) (B1U) (B2U) (AG) (B3U) (B2G) (AG) (AG) (B2U) (B3U) (B1U) (B1G) (B3U) (B1G) (AG) (B3G) (AU) (B2U) (AG) (B1U) (AG) (B2G) (B3U) (B1G) (B3U) (B2G) (B2U) (B1U) (AG) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (AG) (B3U) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3060825. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -53.2953571349 A.U. after 9 cycles Convg = 0.6532D-08 -V/T = 2.0069 S**2 = 0.0000 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 54 NOA= 8 NOB= 8 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2095163. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 9 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 8.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 71 with in-core refinement. Isotropic polarizability for W= 0.000000 30.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2U) (AG) (B1G) Virtual (B2G) (AG) (AG) (B3U) (B2U) (B1G) (B1U) (B3U) (B1U) (AG) (B2U) (B3U) (B2G) (AG) (B2U) (B3U) (AG) (B1G) (B1U) (B3U) (B1G) (AG) (B3G) (AU) (B2U) (B1U) (AG) (AG) (B2G) (B3U) (B1G) (B3U) (B2G) (B2U) (B1U) (AG) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -6.76302 -6.76276 -0.67251 -0.46566 -0.43255 Alpha occ. eigenvalues -- -0.39443 -0.38032 -0.33611 Alpha virt. eigenvalues -- -0.03998 0.04147 0.07771 0.10001 0.10239 Alpha virt. eigenvalues -- 0.15682 0.16532 0.16920 0.19577 0.19938 Alpha virt. eigenvalues -- 0.20990 0.27403 0.31717 0.39246 0.46749 Alpha virt. eigenvalues -- 0.47785 0.48143 0.50012 0.50436 0.54548 Alpha virt. eigenvalues -- 0.54969 0.57081 0.67116 0.86114 0.98888 Alpha virt. eigenvalues -- 1.01352 1.02625 1.11881 1.14092 1.15133 Alpha virt. eigenvalues -- 1.29188 1.32767 1.78026 1.86286 1.87219 Alpha virt. eigenvalues -- 1.88958 1.98816 2.08793 2.29184 2.39447 Alpha virt. eigenvalues -- 2.43262 2.57442 2.62724 2.70989 14.04309 Alpha virt. eigenvalues -- 14.28908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.545007 -0.012728 -0.012728 -0.011484 0.431514 -0.033004 2 H -0.012728 0.520608 -0.042288 -0.012728 0.199587 0.199587 3 H -0.012728 -0.042288 0.520608 -0.012728 0.199587 0.199587 4 H -0.011484 -0.012728 -0.012728 0.545007 0.431514 -0.033004 5 B 0.431514 0.199587 0.199587 0.431514 4.022217 0.135661 6 B -0.033004 0.199587 0.199587 -0.033004 0.135661 4.022217 7 H -0.000044 -0.012728 -0.012728 0.003140 -0.033004 0.431514 8 H 0.003140 -0.012728 -0.012728 -0.000044 -0.033004 0.431514 7 8 1 H -0.000044 0.003140 2 H -0.012728 -0.012728 3 H -0.012728 -0.012728 4 H 0.003140 -0.000044 5 B -0.033004 -0.033004 6 B 0.431514 0.431514 7 H 0.545007 -0.011484 8 H -0.011484 0.545007 Mulliken atomic charges: 1 1 H 0.090327 2 H 0.173417 3 H 0.173417 4 H 0.090327 5 B -0.354072 6 B -0.354072 7 H 0.090327 8 H 0.090327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 B 0.173417 6 B -0.173417 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.147347 2 H -0.158763 3 H -0.158763 4 H -0.147347 5 B 0.453456 6 B 0.453456 7 H -0.147347 8 H -0.147347 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 B -0.158763 6 B 0.158763 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 119.3481 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= -19.0755 YY= -18.0894 ZZ= -15.0654 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6654 YY= -0.6793 ZZ= 2.3447 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.4993 YYYY= -48.5029 ZZZZ= -26.4823 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.0368 XXZZ= -25.3323 YYZZ= -13.3279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.207301620454D+01 E-N=-1.852116271516D+02 KE= 5.292974223689D+01 Symmetry AG KE= 2.506444873489D+01 Symmetry B1G KE= 1.586027709594D+00 Symmetry B2G KE= 3.064590394178D-31 Symmetry B3G KE= 1.980025459822D-32 Symmetry AU KE= 5.831468103611D-32 Symmetry B1U KE= 1.399387287329D+00 Symmetry B2U KE= 1.368665954015D+00 Symmetry B3U KE= 2.351121255106D+01 Exact polarizability: 39.039 0.000 30.334 0.000 0.000 23.608 Approx polarizability: 47.906 0.000 37.071 0.000 0.000 33.650 Full mass-weighted force constant matrix: Low frequencies --- -0.0005 -0.0002 0.0004 18.1938 22.7159 25.5244 Low frequencies --- 348.8526 791.7402 848.7650 Diagonal vibrational polarizability: 6.6710315 4.2681125 0.5431377 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 B2U AG AU Frequencies -- 348.8526 791.7402 848.7650 Red. masses -- 1.0085 4.4528 1.0078 Frc consts -- 0.0723 1.6446 0.4278 IR Inten -- 16.1439 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.19 0.00 0.39 0.02 0.00 0.00 0.00 -0.50 2 1 0.00 0.45 0.00 0.00 0.00 0.13 0.00 0.00 0.00 3 1 0.00 0.45 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 4 1 -0.34 -0.19 0.00 0.39 -0.02 0.00 0.00 0.00 0.50 5 5 0.00 -0.01 0.00 0.41 0.00 0.00 0.00 0.00 0.00 6 5 0.00 -0.01 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 -0.19 0.00 -0.39 0.02 0.00 0.00 0.00 0.50 8 1 0.34 -0.19 0.00 -0.39 -0.02 0.00 0.00 0.00 -0.50 4 5 6 B2G B1G B2U Frequencies -- 889.0815 936.9433 955.2961 Red. masses -- 1.4845 1.4001 1.1027 Frc consts -- 0.6914 0.7242 0.5929 IR Inten -- 0.0000 0.0000 0.5778 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.48 0.47 -0.13 0.00 -0.30 0.11 0.00 2 1 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.00 3 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.00 4 1 0.00 0.00 -0.48 -0.47 -0.13 0.00 0.30 0.11 0.00 5 5 0.00 0.00 0.15 0.00 0.14 0.00 0.00 -0.07 0.00 6 5 0.00 0.00 -0.15 0.00 -0.14 0.00 0.00 -0.07 0.00 7 1 0.00 0.00 0.48 0.47 0.13 0.00 0.30 0.11 0.00 8 1 0.00 0.00 0.48 -0.47 0.13 0.00 -0.30 0.11 0.00 7 8 9 B1U B3G B3U Frequencies -- 984.0531 1039.2080 1185.3600 Red. masses -- 1.1119 1.0078 1.1249 Frc consts -- 0.6344 0.6413 0.9312 IR Inten -- 17.2189 0.0000 77.3509 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.48 0.00 0.00 0.28 -0.42 0.27 0.00 2 1 0.00 0.00 -0.18 0.00 -0.59 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.18 0.00 0.59 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.48 0.00 0.00 -0.28 -0.42 -0.27 0.00 5 5 0.00 0.00 -0.07 0.00 0.00 0.00 0.08 0.00 0.00 6 5 0.00 0.00 -0.07 0.00 0.00 0.00 0.08 0.00 0.00 7 1 0.00 0.00 0.48 0.00 0.00 0.28 -0.42 -0.27 0.00 8 1 0.00 0.00 0.48 0.00 0.00 -0.28 -0.42 0.27 0.00 10 11 12 AG B3U B2G Frequencies -- 1193.2439 1695.5709 1834.4177 Red. masses -- 1.0997 1.0675 1.0319 Frc consts -- 0.9226 1.8082 2.0459 IR Inten -- 0.0000 489.1925 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.27 0.00 -0.05 0.00 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.07 0.70 0.00 0.00 -0.69 0.00 0.00 3 1 0.00 0.00 0.07 0.70 0.00 0.00 0.69 0.00 0.00 4 1 0.42 0.27 0.00 -0.05 0.00 0.00 0.00 0.00 0.12 5 5 -0.07 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 6 5 0.07 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 7 1 -0.42 -0.27 0.00 -0.05 0.00 0.00 0.00 0.00 -0.12 8 1 -0.42 0.27 0.00 -0.05 0.00 0.00 0.00 0.00 -0.12 13 14 15 B1U AG B3U Frequencies -- 1983.3891 2154.4972 2594.0692 Red. masses -- 1.1225 1.0156 1.0452 Frc consts -- 2.6017 2.7776 4.1441 IR Inten -- 9.4454 0.0000 152.6403 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.07 0.00 -0.06 0.00 -0.24 -0.44 0.00 2 1 0.00 0.00 0.70 0.00 0.00 0.70 0.01 0.00 0.00 3 1 0.00 0.00 0.70 0.00 0.00 -0.70 0.01 0.00 0.00 4 1 0.00 0.00 0.07 0.00 0.06 0.00 -0.24 0.44 0.00 5 5 0.00 0.00 -0.08 -0.02 0.00 0.00 0.04 0.00 0.00 6 5 0.00 0.00 -0.08 0.02 0.00 0.00 0.04 0.00 0.00 7 1 0.00 0.00 0.07 0.00 -0.06 0.00 -0.24 0.44 0.00 8 1 0.00 0.00 0.07 0.00 0.06 0.00 -0.24 -0.44 0.00 16 17 18 AG B1G B2U Frequencies -- 2608.4958 2685.5211 2700.2937 Red. masses -- 1.0537 1.1320 1.1311 Frc consts -- 4.2243 4.8101 4.8591 IR Inten -- 0.0000 0.0000 184.5603 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.43 0.00 0.24 0.43 0.00 -0.24 -0.43 0.00 2 1 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.24 -0.43 0.00 -0.24 0.43 0.00 0.24 -0.43 0.00 5 5 -0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 6 5 0.05 0.00 0.00 0.00 0.08 0.00 0.00 0.08 0.00 7 1 -0.24 0.43 0.00 0.24 -0.43 0.00 0.24 -0.43 0.00 8 1 -0.24 -0.43 0.00 -0.24 -0.43 0.00 -0.24 -0.43 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 5 and mass 11.00931 Atom 6 has atomic number 5 and mass 11.00931 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 28.06556 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 22.42555 98.89596 107.56102 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 3.86228 0.87581 0.80525 Rotational constants (GHZ): 80.47701 18.24889 16.77877 Zero-point vibrational energy 164060.6 (Joules/Mol) 39.21144 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 501.92 1139.14 1221.18 1279.19 1348.05 (Kelvin) 1374.46 1415.83 1495.19 1705.47 1716.81 2439.55 2639.31 2853.65 3099.84 3732.28 3753.04 3863.86 3885.12 Zero-point correction= 0.062487 (Hartree/Particle) Thermal correction to Energy= 0.066086 Thermal correction to Enthalpy= 0.067030 Thermal correction to Gibbs Free Energy= 0.040664 Sum of electronic and zero-point Energies= -53.232870 Sum of electronic and thermal Energies= -53.229271 Sum of electronic and thermal Enthalpies= -53.228327 Sum of electronic and thermal Free Energies= -53.254694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.470 11.410 55.493 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.931 Rotational 0.889 2.981 17.351 Vibrational 39.692 5.449 2.211 Vibration 1 0.726 1.578 1.171 Q Log10(Q) Ln(Q) Total Bot 0.197729D-18 -18.703929 -43.067389 Total V=0 0.109199D+11 10.038219 23.113855 Vib (Bot) 0.244782D-28 -28.611220 -65.879768 Vib (Bot) 1 0.529269D+00 -0.276324 -0.636259 Vib (V=0) 0.135185D+01 0.130929 0.301475 Vib (V=0) 1 0.122810D+01 0.089233 0.205466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.584407D+07 6.766716 15.580939 Rotational 0.138221D+04 3.140575 7.231440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000068711 0.000042723 -0.000125852 2 1 0.000076957 0.000000000 -0.000042016 3 1 -0.000076957 0.000000000 0.000042016 4 1 -0.000041786 0.000121579 -0.000076535 5 5 0.000124319 -0.000184855 0.000227704 6 5 -0.000124319 0.000184855 -0.000227704 7 1 0.000041786 -0.000121579 0.000076535 8 1 0.000068711 -0.000042723 0.000125852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227704 RMS 0.000113260 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 2 H 1 -0.000077( 1) 3 H 2 -0.000088( 2) 1 0.000000( 8) 4 H 2 0.000126( 3) 1 -0.000070( 9) 3 0.000266( 14) 0 5 B 1 0.000137( 4) 2 -0.000345( 10) 3 0.000266( 15) 0 6 B 5 -0.000035( 5) 1 0.000000( 11) 2 0.000000( 16) 0 7 H 6 0.000111( 6) 5 0.000225( 12) 1 0.000000( 17) 0 8 H 6 0.000111( 7) 5 0.000225( 13) 1 0.000000( 18) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000344908 RMS 0.000156614 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. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.21254 B2 -0.06338 0.15415 B3 0.00110 -0.00007 0.16537 B4 -0.12179 -0.00240 -0.08898 0.40401 B5 -0.07901 0.02320 0.00355 0.05590 0.21271 B6 -0.00246 -0.00098 0.00054 0.00069 0.00553 B7 -0.00521 -0.00098 0.00062 0.00528 0.00553 A1 0.24737 0.00000 -0.00439 -0.17590 -0.15315 A2 0.15832 0.00127 0.35744 -0.35643 -0.01998 A3 0.50692 -0.32106 -0.27760 0.03937 -0.14070 A4 0.00887 0.00000 -0.01279 0.00673 0.00000 A5 -0.00495 -0.00513 0.00495 -0.00819 0.03176 A6 -0.02017 -0.00513 -0.00087 0.02796 0.03176 D1 0.01598 -0.01387 0.16698 -0.06682 0.01291 D2 -0.09487 -0.01387 0.16871 -0.03041 0.10869 D3 0.18208 -0.18803 -0.00188 0.00000 0.00000 D4 -0.01142 0.00644 0.00525 0.00000 0.00000 D5 0.00443 -0.00644 0.00175 0.00000 0.00000 B6 B7 A1 A2 A3 B6 0.24590 B7 0.00179 0.24590 A1 -0.00222 -0.01140 1.11035 A2 -0.00503 0.00222 0.01779 1.43103 A3 -0.01605 0.00101 0.65778 -0.35270 2.76599 A4 -0.01090 0.01090 -0.02861 0.07173 0.10679 A5 0.00227 -0.00866 -0.00099 -0.00922 -0.06967 A6 -0.00866 0.00227 -0.04539 0.00427 0.01993 D1 0.00256 0.00054 0.03978 0.37908 -0.11643 D2 0.01239 -0.00078 -0.44525 0.37681 -0.54601 D3 0.00000 0.00000 0.49631 0.00428 1.12252 D4 0.00000 0.00000 0.02590 -0.01198 -0.06852 D5 0.00000 0.00000 -0.08238 -0.00398 -0.03771 A4 A5 A6 D1 D2 A4 0.16379 A5 -0.04979 0.17291 A6 0.04979 0.07872 0.17291 D1 -0.04640 0.01240 -0.00298 0.49626 D2 -0.08249 0.05382 -0.01539 0.35785 0.78094 D3 0.00000 0.00000 0.00000 0.01099 -0.35020 D4 0.00000 0.00000 0.00000 -0.03075 -0.09949 D5 0.00000 0.00000 0.00000 -0.01023 -0.01114 D3 D4 D5 D3 1.12755 D4 0.08385 0.09586 D5 -0.00895 -0.01848 0.09586 Eigenvalues --- 0.02078 0.03214 0.04610 0.05137 0.07552 Eigenvalues --- 0.09954 0.11957 0.16899 0.17956 0.24112 Eigenvalues --- 0.24579 0.26149 0.28883 0.58090 0.61904 Eigenvalues --- 1.10297 1.90181 4.01854 Angle between quadratic step and forces= 47.69 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.85547 -0.00008 0.00000 0.00076 0.00076 3.85624 B2 3.69508 -0.00009 0.00000 -0.00057 -0.00057 3.69451 B3 3.85547 0.00013 0.00000 0.00075 0.00075 3.85623 B4 2.24403 0.00014 0.00000 0.00047 0.00047 2.24450 B5 3.33972 -0.00004 0.00000 -0.00073 -0.00073 3.33900 B6 2.24403 0.00011 0.00000 0.00046 0.00046 2.24450 B7 2.24403 0.00011 0.00000 0.00047 0.00047 2.24450 A1 1.07105 0.00000 0.00000 0.00019 0.00019 1.07125 A2 1.06881 -0.00007 0.00000 -0.00059 -0.00059 1.06822 A3 0.65728 -0.00034 0.00000 -0.00044 -0.00044 0.65684 A4 2.07599 0.00000 0.00000 0.00092 0.00092 2.07691 A5 2.07599 0.00023 0.00000 0.00092 0.00092 2.07691 A6 2.07599 0.00023 0.00000 0.00094 0.00094 2.07693 D1 1.24176 0.00027 0.00000 0.00038 0.00038 1.24214 D2 -0.78494 0.00027 0.00000 0.00046 0.00046 -0.78447 D3 0.90161 0.00000 0.00000 0.00028 0.00028 0.90190 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-5.586230D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0402 -DE/DX = -0.0001 ! ! B2 1.9554 -DE/DX = -0.0001 ! ! B3 2.0402 -DE/DX = 0.0001 ! ! B4 1.1875 -DE/DX = 0.0001 ! ! B5 1.7673 -DE/DX = 0.0 ! ! B6 1.1875 -DE/DX = 0.0001 ! ! B7 1.1875 -DE/DX = 0.0001 ! ! A1 61.3668 -DE/DX = 0.0 ! ! A2 61.2385 -DE/DX = -0.0001 ! ! A3 37.6595 -DE/DX = -0.0003 ! ! A4 118.9455 -DE/DX = 0.0 ! ! A5 118.9455 -DE/DX = 0.0002 ! ! A6 118.9455 -DE/DX = 0.0002 ! ! D1 71.1475 -DE/DX = 0.0003 ! ! D2 -44.9735 -DE/DX = 0.0003 ! ! D3 51.6587 -DE/DX = 0.0 ! ! D4 0.0 -DE/DX = 0.0 ! ! D5 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-311G(d)|B2H6|PCUSER|07-Dec-2010|1||# freq b 3lyp/6-311g(d) geom=connectivity||DFT B3LYP6-311gd B2H6 freq||0,1|H|H, 1,B1|H,2,B2,1,A1|H,2,B3,1,A2,3,D1,0|B,1,B4,2,A3,3,D2,0|B,5,B5,1,A4,2,D 3,0|H,6,B6,5,A5,1,D4,0|H,6,B7,5,A6,1,D5,0||B1=2.04022818|B2=1.955354|B 3=2.04022818|B4=1.18749042|B5=1.767306|B6=1.18749042|B7=1.18749042|A1= 61.36684517|A2=61.2384614|A3=37.65949754|A4=118.94546709|A5=118.945467 09|A6=118.94546709|D1=71.14753916|D2=-44.97349445|D3=51.65869908|D4=0. |D5=180.||Version=IA32W-G03RevE.01|State=1-AG|HF=-53.2953571|RMSD=6.53 2e-009|RMSF=1.133e-004|ZeroPoint=0.0624874|Thermal=0.066086|Dipole=0., 0.,0.|DipoleDeriv=-0.1097736,-0.0076884,-0.0778396,-0.0325603,-0.12241 9,-0.0596376,-0.0778396,-0.0140821,-0.2098472,-0.1027736,0.1203499,-0. 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7292361,-0.00303517,0.00175443,0.00001792,0.00050793,-0.00093896,0.000 77450,-0.00759608,-0.00107821,-0.00719810,0.00099886,0.00056881,-0.000 02587,0.00118978,-0.00479801,-0.00650973,-0.06814844,-0.06698459,-0.15 603935,-0.00064727,-0.00028316,0.00360590,0.07673040,0.07175970,0.1653 7473||0.00006871,-0.00004272,0.00012585,-0.00007696,0.,0.00004202,0.00 007696,0.,-0.00004202,0.00004179,-0.00012158,0.00007653,-0.00012432,0. 00018485,-0.00022770,0.00012432,-0.00018485,0.00022770,-0.00004179,0.0 0012158,-0.00007653,-0.00006871,0.00004272,-0.00012585|||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 07 07:43:07 2010.