Entering Gaussian System, Link 0=g09 Input=/Users/precious/Work/Jobs/go0/bbr3/ NH3BH3_freq.com Output=/Users/precious/Work/Jobs/go0/bbr3/ NH3BH3_freq.log Initial command: /Applications/g09/l1.exe /Users/precious/Work/Jobs/scratch/Gau-36418.inp -scrdir=/Users/precious/Work/Jobs/scratch/ Entering Link 1 = /Applications/g09/l1.exe PID= 36419. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64M-G09RevA.02 11-Jun-2009 29-Sep-2012 ****************************************** %mem=5000MB %chk=NH3BH3_opt.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- NH3BH3_freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.7315 H -0.87813 0.36416 1.09687 H 0.12369 -0.94256 1.09687 B 0. 0. -0.93719 H 1.08228 -0.4463 -1.24171 H -0.92765 -0.71414 -1.24171 H 0.75444 0.5784 1.09687 H -0.15464 1.16043 -1.24171 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 7 0 0.000000 0.000000 0.731496 2 1 0 -0.878128 0.364159 1.096868 3 1 0 0.123693 -0.942561 1.096868 4 5 0 0.000000 0.000000 -0.937190 5 1 0 1.082284 -0.446295 -1.241709 6 1 0 -0.927645 -0.714138 -1.241709 7 1 0 0.754435 0.578402 1.096868 8 1 0 -0.154639 1.160433 -1.241709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018439 0.000000 3 H 1.018439 1.646561 0.000000 4 B 1.668686 2.245242 2.245242 0.000000 5 H 2.294353 3.157371 2.575678 1.209649 0.000000 6 H 2.294353 2.575678 2.574186 1.209649 2.027697 7 H 1.018439 1.646561 1.646561 2.245242 2.574186 8 H 2.294353 2.574186 3.157372 1.209649 2.027697 6 7 8 6 H 0.000000 7 H 3.157372 0.000000 8 H 2.027697 2.575678 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731496 2 1 0 -0.364159 -0.878128 1.096868 3 1 0 0.942561 0.123693 1.096868 4 5 0 0.000000 0.000000 -0.937190 5 1 0 0.446295 1.082284 -1.241709 6 1 0 0.714138 -0.927645 -1.241709 7 1 0 -0.578402 0.754435 1.096868 8 1 0 -1.160433 -0.154639 -1.241709 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4978781 17.4922970 17.4922970 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345310237 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. 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 ints in memory in canonical form, NReq=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246882065 A.U. after 11 cycles Convg = 0.5612D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 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 canonical form, NReq=2497859. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.29D-01 1.53D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.39D-03 1.28D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.28D-06 5.42D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 8.52D-09 2.67D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.24D-12 5.54D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-15 1.05D-08. Inverted reduced A of dimension 84 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41332 -6.67458 -0.94736 -0.54783 -0.54783 Alpha occ. eigenvalues -- -0.50369 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10591 0.10591 0.18553 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24962 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66867 0.78877 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88746 0.95672 0.95672 0.99962 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44143 1.54888 1.54888 Alpha virt. eigenvalues -- 1.66059 1.76102 1.76102 2.00527 2.08655 Alpha virt. eigenvalues -- 2.18124 2.18124 2.27049 2.27049 2.29429 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44800 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72460 2.90683 2.90683 3.04097 3.16395 Alpha virt. eigenvalues -- 3.21936 3.21936 3.40197 3.40197 3.63683 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476154 0.338526 0.338526 0.182674 -0.027538 -0.027538 2 H 0.338526 0.418926 -0.021358 -0.017509 0.003396 -0.001426 3 H 0.338526 -0.021358 0.418926 -0.017509 -0.001426 -0.001443 4 B 0.182674 -0.017509 -0.017509 3.581914 0.417395 0.417395 5 H -0.027538 0.003396 -0.001426 0.417395 0.766616 -0.020050 6 H -0.027538 -0.001426 -0.001443 0.417395 -0.020050 0.766616 7 H 0.338526 -0.021358 -0.021358 -0.017509 -0.001443 0.003396 8 H -0.027538 -0.001443 0.003396 0.417395 -0.020050 -0.020050 7 8 1 N 0.338526 -0.027538 2 H -0.021358 -0.001443 3 H -0.021358 0.003396 4 B -0.017509 0.417395 5 H -0.001443 -0.020050 6 H 0.003396 -0.020050 7 H 0.418926 -0.001426 8 H -0.001426 0.766616 Mulliken atomic charges: 1 1 N -0.591795 2 H 0.302246 3 H 0.302246 4 B 0.035754 5 H -0.116899 6 H -0.116899 7 H 0.302246 8 H -0.116899 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.314942 4 B -0.314942 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.363799 2 H 0.180641 3 H 0.180637 4 B 0.527831 5 H -0.235316 6 H -0.235310 7 H 0.180641 8 H -0.235321 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.178120 2 H 0.000000 3 H 0.000000 4 B -0.178116 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5730 YY= -15.5730 ZZ= -16.1058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1776 YY= 0.1776 ZZ= -0.3552 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4692 YYY= -0.6096 ZZZ= 18.3865 XYY= -1.4692 XXY= 0.6096 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2800 YYYY= -34.2800 ZZZZ= -106.7386 XXXY= 0.0000 XXXZ= 0.7259 YYYX= 0.0000 YYYZ= -0.2967 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4267 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= 0.2967 YYXZ= -0.7259 ZZXY= 0.0000 N-N= 4.043453102373D+01 E-N=-2.729572270681D+02 KE= 8.236786316089D+01 Exact polarizability: 24.100 0.000 24.101 0.000 0.000 22.950 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.337 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 --- -34.6370 -0.1727 -0.0643 0.0713 12.7535 12.8354 Low frequencies --- 260.9530 631.0542 637.6420 Diagonal vibrational polarizability: 2.5469272 2.5468557 5.0435631 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 A A E Frequencies -- 260.9527 631.0540 637.6420 Red. masses -- 1.0078 5.0054 1.0452 Frc consts -- 0.0404 1.1744 0.2504 IR Inten -- 0.0000 14.1287 3.5602 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 0.04 0.03 0.00 2 1 0.41 -0.17 0.00 0.00 0.00 0.36 -0.17 -0.09 -0.48 3 1 -0.06 0.44 0.00 0.00 0.00 0.36 -0.15 -0.11 0.53 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.02 0.02 0.00 5 1 0.34 -0.14 0.00 0.01 0.03 -0.29 -0.12 -0.05 -0.37 6 1 -0.29 -0.22 0.00 0.02 -0.03 -0.29 -0.13 -0.09 -0.04 7 1 -0.36 -0.27 0.00 0.00 0.00 0.36 -0.18 -0.12 -0.05 8 1 -0.05 0.36 0.00 -0.03 0.00 -0.29 -0.09 -0.08 0.42 4 5 6 E E E Frequencies -- 637.6435 1068.4529 1068.4538 Red. masses -- 1.0452 1.3341 1.3341 Frc consts -- 0.2504 0.8973 0.8973 IR Inten -- 3.5620 40.4692 40.4704 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.04 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 -0.12 0.16 0.34 -0.12 0.02 -0.19 0.03 -0.08 -0.40 3 1 -0.10 0.18 0.25 -0.07 0.00 0.45 0.01 -0.13 0.04 4 5 0.02 -0.02 0.00 -0.14 -0.01 0.00 0.01 -0.14 0.00 5 1 -0.09 0.11 0.26 0.15 -0.04 0.27 -0.05 0.06 0.57 6 1 -0.05 0.09 -0.46 0.12 0.07 0.36 0.06 0.09 -0.52 7 1 -0.09 0.15 -0.58 -0.11 -0.03 -0.26 -0.02 -0.09 0.37 8 1 -0.06 0.13 0.19 0.04 -0.01 -0.63 -0.02 0.17 -0.05 7 8 9 A E E Frequencies -- 1195.8723 1203.2507 1203.2522 Red. masses -- 1.1450 1.0609 1.0609 Frc consts -- 0.9647 0.9050 0.9050 IR Inten -- 109.1810 3.4834 3.4839 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 2 1 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 0.01 0.01 3 1 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.02 4 5 0.00 0.00 0.11 0.00 0.07 0.00 -0.07 0.00 0.00 5 1 -0.07 -0.16 -0.55 0.28 0.02 0.27 0.64 -0.31 -0.09 6 1 -0.11 0.14 -0.55 -0.45 -0.22 -0.21 0.40 0.42 -0.18 7 1 0.00 0.00 0.02 0.01 0.01 0.02 -0.01 -0.01 0.01 8 1 0.17 0.02 -0.55 0.12 -0.73 -0.05 -0.11 -0.16 0.28 10 11 12 A E E Frequencies -- 1328.5955 1675.7932 1675.7938 Red. masses -- 1.1792 1.0556 1.0556 Frc consts -- 1.2263 1.7465 1.7465 IR Inten -- 113.6885 27.5730 27.5738 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.01 -0.06 0.00 -0.06 0.01 0.00 2 1 -0.08 -0.20 -0.53 -0.22 -0.06 -0.28 0.66 -0.31 -0.07 3 1 0.21 0.03 -0.53 -0.13 0.71 0.08 -0.11 -0.22 0.27 4 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.01 7 1 -0.13 0.17 -0.53 0.49 0.25 0.20 0.35 0.40 -0.21 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 13 14 15 A E E Frequencies -- 2472.7258 2533.0228 2533.0238 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2250 4.2250 IR Inten -- 67.0974 231.1640 231.1560 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 4 5 0.00 0.00 0.04 0.10 0.01 0.00 -0.01 0.10 0.00 5 1 0.21 0.52 -0.15 -0.12 -0.32 0.09 -0.27 -0.65 0.19 6 1 0.34 -0.44 -0.15 -0.26 0.35 0.12 0.40 -0.51 -0.18 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 8 1 -0.55 -0.07 -0.15 -0.77 -0.10 -0.21 -0.06 0.01 -0.01 16 17 18 A E E Frequencies -- 3464.2816 3581.2872 3581.2879 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2618 8.2526 8.2526 IR Inten -- 2.5321 27.9525 27.9543 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.08 -0.01 0.00 0.01 0.08 0.00 2 1 -0.21 -0.51 0.18 -0.06 -0.19 0.07 -0.29 -0.68 0.27 3 1 0.54 0.07 0.18 -0.73 -0.10 -0.27 -0.19 -0.01 -0.07 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.33 0.44 0.18 -0.32 0.43 0.20 0.34 -0.42 -0.20 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55501 103.17348 103.17348 X 0.00000 -0.57468 0.81837 Y 0.00000 0.81837 0.57468 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52734 0.83950 0.83950 Rotational constants (GHZ): 73.49788 17.49230 17.49230 Zero-point vibrational energy 183940.1 (Joules/Mol) 43.96274 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 375.45 907.94 917.42 917.43 1537.26 (Kelvin) 1537.26 1720.59 1731.21 1731.21 1911.55 2411.09 2411.09 3557.70 3644.45 3644.45 4984.32 5152.67 5152.67 Zero-point correction= 0.070059 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.047590 Sum of electronic and zero-point Energies= -83.154629 Sum of electronic and thermal Energies= -83.150779 Sum of electronic and thermal Enthalpies= -83.149835 Sum of electronic and thermal Free Energies= -83.177099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.027 57.381 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.014 Vibrational 44.601 6.066 3.134 Vibration 1 0.669 1.744 1.655 Q Log10(Q) Ln(Q) Total Bot 0.128937D-21 -21.889621 -50.402716 Total V=0 0.216398D+11 10.335254 23.797802 Vib (Bot) 0.982363D-32 -32.007728 -73.700517 Vib (Bot) 1 0.743969D+00 -0.128445 -0.295756 Vib (V=0) 0.164872D+01 0.217147 0.500000 Vib (V=0) 1 0.139638D+01 0.145002 0.333880 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192914D+04 3.285363 7.564829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000161631 2 1 -0.000019472 0.000004698 -0.000009188 3 1 0.000005667 -0.000019212 -0.000009188 4 5 0.000000000 0.000000000 0.000222169 5 1 0.000037793 -0.000020986 -0.000010992 6 1 -0.000037071 -0.000022237 -0.000010992 7 1 0.000013804 0.000014514 -0.000009188 8 1 -0.000000722 0.000043222 -0.000010992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222169 RMS 0.000058775 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. Eigenvalues --- 0.00260 0.01750 0.01750 0.04240 0.05829 Eigenvalues --- 0.05829 0.08900 0.08900 0.12345 0.14017 Eigenvalues --- 0.14017 0.19788 0.30429 0.50901 0.50901 Eigenvalues --- 0.61199 0.94785 0.94786 Angle between quadratic step and forces= 69.91 degrees. ClnCor: largest displacement from symmetrization is 5.07D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 8. TrRot= 0.000000 0.000000 0.000036 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.38233 -0.00016 0.00000 -0.00068 -0.00065 1.38168 X2 -1.65942 -0.00002 0.00000 -0.00070 -0.00070 -1.66013 Y2 0.68816 0.00000 0.00000 -0.00151 -0.00151 0.68665 Z2 2.07278 -0.00001 0.00000 -0.00074 -0.00070 2.07208 X3 0.23375 0.00001 0.00000 0.00166 0.00166 0.23541 Y3 -1.78118 -0.00002 0.00000 0.00015 0.00015 -1.78104 Z3 2.07278 -0.00001 0.00000 -0.00074 -0.00070 2.07208 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.77103 0.00022 0.00000 0.00114 0.00118 -1.76985 X5 2.04522 0.00004 0.00000 -0.00044 -0.00044 2.04478 Y5 -0.84338 -0.00002 0.00000 -0.00128 -0.00128 -0.84466 Z5 -2.34649 -0.00001 0.00000 0.00049 0.00052 -2.34597 X6 -1.75299 -0.00004 0.00000 -0.00089 -0.00089 -1.75389 Y6 -1.34953 -0.00002 0.00000 0.00102 0.00102 -1.34850 Z6 -2.34649 -0.00001 0.00000 0.00049 0.00052 -2.34597 X7 1.42568 0.00001 0.00000 -0.00096 -0.00096 1.42472 Y7 1.09302 0.00001 0.00000 0.00137 0.00137 1.09439 Z7 2.07278 -0.00001 0.00000 -0.00074 -0.00070 2.07208 X8 -0.29223 0.00000 0.00000 0.00133 0.00133 -0.29090 Y8 2.19290 0.00004 0.00000 0.00026 0.00026 2.19316 Z8 -2.34649 -0.00001 0.00000 0.00049 0.00052 -2.34597 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001661 0.001800 YES RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-2.097305D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 29 21:52:04 2012.