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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\yudanchen_nh3bh3_freq.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 frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24167 0.36121 -1.11392 H -1.24174 -1.14527 0.24411 H -1.24182 0.78405 0.86973 H 1.09675 -0.29324 0.90442 H 1.09683 -0.63659 -0.70615 H 1.09677 0.92987 -0.1982 N 0.73127 0. 0. B -0.9368 0. -0.00001 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 -1.241668 0.361205 -1.113916 2 1 0 -1.241737 -1.145270 0.244113 3 1 0 -1.241823 0.784049 0.869732 4 1 0 1.096745 -0.293242 0.904422 5 1 0 1.096833 -0.636592 -0.706145 6 1 0 1.096773 0.929872 -0.198195 7 7 0 0.731268 -0.000001 0.000003 8 5 0 -0.936799 -0.000003 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028228 0.000000 3 H 2.028215 2.028219 0.000000 4 H 3.157557 2.574968 2.575007 0.000000 5 H 2.574969 2.575005 3.157677 1.646759 0.000000 6 H 2.574924 3.157607 2.575027 1.646746 1.646761 7 N 2.294289 2.294336 2.294396 1.018596 1.018593 8 B 1.210046 1.210049 1.210050 2.244834 2.244891 6 7 8 6 H 0.000000 7 N 1.018597 0.000000 8 B 2.244852 1.668067 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 1 0 1.144694 -0.368232 1.211239 2 1 0 -0.321985 1.028157 1.323769 3 1 0 -0.801822 -0.937220 1.179827 4 1 0 -0.929904 0.305543 -1.071794 5 1 0 0.650512 0.767548 -1.046249 6 1 0 0.260926 -0.828192 -1.163129 7 7 0 -0.004089 0.054438 -0.729227 8 5 0 0.005241 -0.069735 0.934185 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4680822 17.4993416 17.4993339 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 40.4350554432 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246895838 A.U. after 11 cycles Convg = 0.3730D-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=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.66D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.91D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.46D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. Inverted reduced A of dimension 125 with in-core refinement. Isotropic polarizability for W= 0.000000 23.73 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65295 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27030 2.29435 Alpha virt. eigenvalues -- 2.44307 2.44312 2.44797 2.69150 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90643 2.90644 3.04018 3.16341 Alpha virt. eigenvalues -- 3.21875 3.21876 3.40166 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766727 -0.020035 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020035 0.766710 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020040 0.766707 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418961 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418966 7 N -0.027551 -0.027548 -0.027541 0.338485 0.338489 0.338486 8 B 0.417339 0.417345 0.417343 -0.017536 -0.017533 -0.017535 7 8 1 H -0.027551 0.417339 2 H -0.027548 0.417345 3 H -0.027541 0.417343 4 H 0.338485 -0.017536 5 H 0.338489 -0.017533 6 H 0.338486 -0.017535 7 N 6.475918 0.182847 8 B 0.182847 3.582095 Mulliken atomic charges: 1 1 H -0.116965 2 H -0.116954 3 H -0.116953 4 H 0.302274 5 H 0.302275 6 H 0.302275 7 N -0.591587 8 B 0.035635 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315237 8 B -0.315237 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235405 2 H -0.235415 3 H -0.235382 4 H 0.180598 5 H 0.180601 6 H 0.180586 7 N -0.363352 8 B 0.527769 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 H 0.000000 6 H 0.000000 7 N 0.178433 8 B -0.178433 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0313 Y= 0.4142 Z= -5.5496 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5780 ZZ= -16.1054 XY= 0.0003 XZ= -0.0031 YZ= 0.0396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1748 ZZ= -0.3525 XY= 0.0003 XZ= -0.0031 YZ= 0.0396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3367 YYY= 0.7730 ZZZ= -18.3756 XYY= 1.1493 XXY= 1.6456 XXZ= -8.0014 XZZ= -0.0065 YZZ= 0.1578 YYZ= -8.1373 XYZ= 0.0808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2855 YYYY= -34.8503 ZZZZ= -106.3187 XXXY= -0.0375 XXXZ= 0.3868 YYYX= 0.1495 YYYZ= 3.1921 ZZZX= -0.2102 ZZZY= 2.6936 XXYY= -11.4297 XXZZ= -23.5396 YYZZ= -23.4402 XXYZ= 0.3883 YYXZ= -0.6481 ZZXY= -0.0764 N-N= 4.043505544319D+01 E-N=-2.729566836598D+02 KE= 8.236641031760D+01 Exact polarizability: 24.112 0.000 24.106 -0.007 0.085 22.961 Approx polarizability: 31.244 0.002 31.217 -0.028 0.364 26.369 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0003 0.0013 14.8232 19.6226 45.9567 Low frequencies --- 267.5738 632.2147 639.3062 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 A Frequencies -- 267.5704 632.2145 639.3062 Red. masses -- 1.0078 5.0011 1.0452 Frc consts -- 0.0425 1.1777 0.2517 IR Inten -- 0.0000 14.0383 3.5344 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.35 -0.03 -0.03 0.03 -0.29 0.10 0.10 -0.35 2 1 0.35 0.10 0.00 0.01 -0.01 -0.29 0.14 0.06 -0.06 3 1 -0.26 0.25 0.02 0.02 0.05 -0.28 0.11 0.00 0.43 4 1 -0.11 -0.43 -0.03 0.00 -0.02 0.36 0.16 0.13 -0.45 5 1 -0.32 0.31 0.02 0.00 -0.02 0.36 0.17 0.02 0.55 6 1 0.43 0.13 0.01 0.00 -0.03 0.36 0.19 0.09 -0.08 7 7 0.00 0.00 0.00 0.00 -0.03 0.36 -0.04 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 0.04 -0.48 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 639.8801 1069.1946 1069.7480 Red. masses -- 1.0452 1.3344 1.3345 Frc consts -- 0.2521 0.8988 0.8997 IR Inten -- 3.5330 40.4938 40.5231 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.11 -0.29 0.05 0.15 -0.40 0.00 -0.08 -0.48 2 1 0.05 -0.13 0.44 0.15 0.07 -0.20 0.06 -0.06 0.59 3 1 0.07 -0.11 -0.18 0.05 -0.04 0.62 0.11 -0.11 -0.13 4 1 0.06 -0.16 -0.38 -0.07 -0.10 0.29 -0.03 0.07 0.34 5 1 0.10 -0.17 -0.23 -0.07 0.00 -0.44 -0.08 0.09 0.09 6 1 0.08 -0.20 0.57 -0.11 -0.07 0.14 -0.06 0.08 -0.42 7 7 -0.02 0.04 0.00 0.09 0.06 0.00 0.06 -0.09 -0.01 8 5 -0.01 0.03 0.00 -0.11 -0.08 -0.01 -0.08 0.11 0.01 7 8 9 A A A Frequencies -- 1196.3961 1203.8193 1203.8906 Red. masses -- 1.1451 1.0609 1.0610 Frc consts -- 0.9657 0.9058 0.9061 IR Inten -- 109.0754 3.5302 3.5537 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.02 0.55 0.22 0.56 -0.13 0.01 0.47 0.26 2 1 0.04 -0.21 0.53 -0.08 -0.18 0.28 0.72 0.18 0.07 3 1 0.13 0.08 0.56 -0.54 0.46 -0.05 0.11 -0.25 -0.27 4 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.02 5 1 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 6 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.01 -0.11 0.03 -0.06 -0.01 -0.07 -0.03 0.00 10 11 12 A A A Frequencies -- 1329.3995 1676.3780 1676.5252 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2278 1.7477 1.7481 IR Inten -- 113.4440 27.5448 27.5658 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 4 1 -0.20 0.01 0.54 0.17 0.73 0.06 0.15 0.00 -0.29 5 1 0.15 0.11 0.54 -0.35 0.17 -0.24 -0.42 0.49 0.18 6 1 0.06 -0.24 0.52 0.41 -0.03 0.24 -0.59 -0.26 0.13 7 7 0.00 0.01 -0.11 -0.02 -0.06 0.00 0.06 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3283 2530.2288 2530.4439 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6739 4.2157 4.2164 IR Inten -- 67.2100 231.3832 231.4001 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 -0.14 0.14 0.69 -0.19 0.18 -0.31 0.07 -0.08 2 1 -0.16 0.52 0.19 0.01 -0.08 -0.03 -0.22 0.73 0.27 3 1 -0.38 -0.41 0.12 0.43 0.48 -0.14 0.33 0.33 -0.10 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 -0.02 0.00 0.02 -0.10 -0.01 16 17 18 A A A Frequencies -- 3462.5139 3579.4279 3579.5410 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2440 8.2446 IR Inten -- 2.5087 27.9246 27.9296 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.53 -0.14 0.17 0.59 -0.17 0.21 0.45 -0.11 0.16 5 1 -0.38 -0.41 0.15 0.48 0.53 -0.23 -0.21 -0.21 0.10 6 1 -0.15 0.51 0.22 -0.04 0.08 0.04 0.21 -0.70 -0.34 7 7 0.00 0.00 -0.04 -0.07 -0.03 0.00 -0.03 0.07 0.01 8 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 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56497 103.13195 103.13199 X 0.00559 0.00000 0.99998 Y -0.07444 0.99723 0.00041 Z 0.99721 0.07444 -0.00558 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46808 17.49934 17.49933 Zero-point vibrational energy 183966.6 (Joules/Mol) 43.96906 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 384.97 909.61 919.82 920.64 1538.33 (Kelvin) 1539.13 1721.34 1732.03 1732.13 1912.71 2411.93 2412.14 3554.25 3640.43 3640.74 4981.78 5149.99 5150.15 Zero-point correction= 0.070069 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.046575 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149838 Sum of electronic and thermal Free Energies= -83.178114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.002 59.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.040 3.082 Vibration 1 0.673 1.733 1.612 Q Log10(Q) Ln(Q) Total Bot 0.377442D-21 -21.423150 -49.328625 Total V=0 0.640262D+11 10.806358 24.882559 Vib (Bot) 0.958758D-32 -32.018291 -73.724840 Vib (Bot) 1 0.723174D+00 -0.140757 -0.324105 Vib (V=0) 0.162636D+01 0.211217 0.486345 Vib (V=0) 1 0.137919D+01 0.139625 0.321499 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578626D+04 3.762398 8.663241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000030892 -0.000040879 0.000104565 2 1 0.000042308 0.000113897 -0.000021572 3 1 0.000047450 -0.000078711 -0.000083691 4 1 -0.000041934 0.000033553 -0.000094043 5 1 -0.000056380 0.000064786 0.000067646 6 1 -0.000052481 -0.000092230 0.000018529 7 7 0.000050388 -0.000004190 0.000018233 8 5 -0.000020242 0.000003775 -0.000009667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113897 RMS 0.000058782 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 --- 0.00273 0.01759 0.01763 0.04247 0.05834 Eigenvalues --- 0.05836 0.08907 0.08911 0.12358 0.14024 Eigenvalues --- 0.14029 0.19805 0.30421 0.50804 0.50814 Eigenvalues --- 0.61167 0.94701 0.94711 Angle between quadratic step and forces= 49.46 degrees. Linear search not attempted -- first point. TrRot= 0.000005 0.000000 0.000010 -0.000001 -0.000007 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34641 0.00003 0.00000 0.00045 0.00047 -2.34594 Y1 0.68258 -0.00004 0.00000 -0.00046 -0.00045 0.68213 Z1 -2.10500 0.00010 0.00000 0.00032 0.00031 -2.10468 X2 -2.34654 0.00004 0.00000 0.00050 0.00050 -2.34604 Y2 -2.16425 0.00011 0.00000 0.00057 0.00058 -2.16367 Z2 0.46131 -0.00002 0.00000 0.00010 0.00009 0.46140 X3 -2.34671 0.00005 0.00000 0.00060 0.00060 -2.34611 Y3 1.48164 -0.00008 0.00000 -0.00016 -0.00016 1.48148 Z3 1.64356 -0.00008 0.00000 -0.00054 -0.00054 1.64301 X4 2.07255 -0.00004 0.00000 -0.00038 -0.00038 2.07217 Y4 -0.55415 0.00003 0.00000 -0.00024 -0.00024 -0.55439 Z4 1.70911 -0.00009 0.00000 -0.00023 -0.00021 1.70890 X5 2.07271 -0.00006 0.00000 -0.00071 -0.00070 2.07202 Y5 -1.20298 0.00006 0.00000 0.00036 0.00035 -1.20263 Z5 -1.33442 0.00007 0.00000 -0.00011 -0.00009 -1.33451 X6 2.07260 -0.00005 0.00000 -0.00063 -0.00062 2.07198 Y6 1.75720 -0.00009 0.00000 -0.00008 -0.00009 1.75712 Z6 -0.37453 0.00002 0.00000 0.00036 0.00038 -0.37415 X7 1.38190 0.00005 0.00000 -0.00028 -0.00028 1.38162 Y7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Z7 0.00001 0.00002 0.00000 0.00008 0.00010 0.00011 X8 -1.77029 -0.00002 0.00000 0.00041 0.00041 -1.76988 Y8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 Z8 -0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00006 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.738535D-07 Optimization completed. -- Stationary point found. 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0.39518214||-0.00003089,0.00004088,-0.00010456,-0.00004231,-0.00011390 ,0.00002157,-0.00004745,0.00007871,0.00008369,0.00004193,-0.00003355,0 .00009404,0.00005638,-0.00006479,-0.00006765,0.00005248,0.00009223,-0. 00001853,-0.00005039,0.00000419,-0.00001823,0.00002024,-0.00000377,0.0 0000967|||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 19:32:25 2013.