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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 01-Mar-2013 ****************************************** %chk=C:\Users\NF710\Documents\3rdyearlab\Module2\NH3BH3VIBNF.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ Ammonia Borane Frequency ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.09685 -0.39323 0.86561 H -1.09676 0.9463 -0.0923 H -1.09678 -0.55306 -0.77336 H 1.24181 0.48458 -1.06602 H 1.2418 0.68093 0.95266 H 1.24175 -1.16552 0.11335 N -0.73126 0.00001 0. B 0.93677 -0.00001 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 -1.096853 -0.393231 0.865606 2 1 0 -1.096761 0.946298 -0.092296 3 1 0 -1.096783 -0.553056 -0.773356 4 1 0 1.241814 0.484578 -1.066020 5 1 0 1.241802 0.680933 0.952659 6 1 0 1.241745 -1.165520 0.113352 7 7 0 -0.731260 0.000008 0.000001 8 5 0 0.936772 -0.000012 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646789 0.000000 3 H 1.646736 1.646786 0.000000 4 H 3.157703 2.574929 2.575145 0.000000 5 H 2.575017 2.575117 3.157663 2.028206 0.000000 6 H 2.575142 3.157638 2.574893 2.028236 2.028257 7 N 1.018610 1.018614 1.018611 2.294391 2.294382 8 B 2.244885 2.244834 2.244838 1.210082 1.210070 6 7 8 6 H 0.000000 7 N 2.294352 0.000000 8 B 1.210068 1.668032 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4670076 17.4995476 17.4994098 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4348639250 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. Symmetry not used in FoFCou. 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246891823 A.U. after 11 cycles Convg = 0.6194D-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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.99D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.40D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.10D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. Inverted reduced A of dimension 124 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10579 0.10580 0.18569 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65295 0.66862 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88737 0.95652 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54901 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76070 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27027 2.29435 Alpha virt. eigenvalues -- 2.44306 2.44307 2.44801 2.69147 2.69150 Alpha virt. eigenvalues -- 2.72446 2.90637 2.90641 3.04012 3.16335 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418975 -0.021356 -0.021360 0.003400 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021355 0.418970 -0.001438 0.003400 -0.001440 4 H 0.003400 -0.001440 -0.001438 0.766730 -0.020040 -0.020039 5 H -0.001440 -0.001438 0.003400 -0.020040 0.766710 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020039 -0.020034 0.766729 7 N 0.338483 0.338483 0.338483 -0.027541 -0.027543 -0.027547 8 B -0.017535 -0.017537 -0.017537 0.417335 0.417341 0.417336 7 8 1 H 0.338483 -0.017535 2 H 0.338483 -0.017537 3 H 0.338483 -0.017537 4 H -0.027541 0.417335 5 H -0.027543 0.417341 6 H -0.027547 0.417336 7 N 6.475903 0.182861 8 B 0.182861 3.582096 Mulliken atomic charges: 1 1 H 0.302273 2 H 0.302279 3 H 0.302278 4 H -0.116967 5 H -0.116957 6 H -0.116967 7 N -0.591580 8 B 0.035640 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315250 8 B -0.315250 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180589 2 H 0.180591 3 H 0.180590 4 H -0.235396 5 H -0.235387 6 H -0.235425 7 N -0.363312 8 B 0.527749 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 0.178458 8 B -0.178458 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5654 Y= 0.0001 Z= 0.0000 Tot= 5.5654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1779 ZZ= 0.1776 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3946 YYY= 1.5251 ZZZ= 0.4572 XYY= -8.1091 XXY= -0.0002 XXZ= 0.0002 XZZ= -8.1090 YZZ= -1.5247 YYZ= -0.4574 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7240 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= 0.0004 XXXZ= -0.0002 YYYX= -0.7510 YYYZ= 0.0000 ZZZX= -0.2257 ZZZY= 0.0001 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324 XXYZ= -0.0001 YYXZ= 0.2259 ZZXY= 0.7512 N-N= 4.043486392499D+01 E-N=-2.729561622511D+02 KE= 8.236627129524D+01 Exact polarizability: 22.955 0.000 24.111 0.000 0.000 24.111 Approx polarizability: 26.343 0.001 31.245 0.000 0.000 31.244 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 --- -0.0016 -0.0012 -0.0010 17.1663 22.5720 38.9252 Low frequencies --- 265.8839 632.3786 639.0734 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 -- 265.8834 632.3784 639.0733 Red. masses -- 1.0078 4.9959 1.0452 Frc consts -- 0.0420 1.1771 0.2515 IR Inten -- 0.0000 13.9930 3.5551 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.41 -0.19 0.37 0.00 0.01 0.57 -0.11 0.14 2 1 0.00 0.04 0.45 0.36 0.00 0.00 -0.40 -0.10 0.17 3 1 0.00 0.36 -0.26 0.36 0.00 0.00 -0.18 -0.13 0.16 4 1 0.00 -0.33 -0.15 -0.28 -0.01 0.03 0.45 -0.07 0.08 5 1 0.00 0.30 -0.21 -0.29 -0.02 -0.02 -0.14 -0.10 0.11 6 1 0.00 0.04 0.36 -0.29 0.03 0.00 -0.31 -0.06 0.12 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.03 -0.04 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.02 -0.02 4 5 6 A A A Frequencies -- 640.1866 1069.1225 1069.5671 Red. masses -- 1.0452 1.3344 1.3349 Frc consts -- 0.2524 0.8987 0.8998 IR Inten -- 3.5563 40.4881 40.5595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.17 -0.12 -0.44 0.06 -0.05 0.11 0.11 0.07 2 1 -0.43 -0.14 -0.13 0.31 0.04 -0.10 0.32 0.06 0.08 3 1 0.56 -0.15 -0.10 0.12 0.09 -0.09 -0.43 0.07 0.03 4 1 -0.10 -0.13 -0.08 0.61 -0.05 0.02 -0.15 -0.15 -0.08 5 1 0.44 -0.10 -0.06 -0.18 -0.13 0.10 0.60 -0.06 0.00 6 1 -0.34 -0.09 -0.10 -0.43 -0.01 0.12 -0.46 -0.04 -0.11 7 7 0.00 0.04 0.03 0.00 -0.06 0.08 0.00 -0.08 -0.06 8 5 0.00 0.02 0.02 0.00 0.08 -0.11 0.00 0.11 0.08 7 8 9 A A A Frequencies -- 1196.7453 1203.6371 1203.9557 Red. masses -- 1.1453 1.0608 1.0608 Frc consts -- 0.9664 0.9055 0.9059 IR Inten -- 108.8571 3.5202 3.4801 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.00 2 1 -0.02 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 0.01 3 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 4 1 0.55 -0.08 0.16 -0.16 0.58 0.18 0.22 0.36 0.28 5 1 0.54 -0.09 -0.14 0.29 -0.15 -0.06 0.03 0.60 -0.45 6 1 0.55 0.17 -0.03 -0.10 0.02 0.69 -0.26 -0.15 -0.29 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.06 0.03 10 11 12 A A A Frequencies -- 1329.7005 1676.1741 1676.3064 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2284 1.7473 1.7475 IR Inten -- 113.7036 27.5579 27.5369 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.09 0.19 -0.27 0.28 -0.03 0.09 0.62 0.34 2 1 0.53 0.21 -0.02 0.05 0.10 0.73 -0.28 -0.13 0.15 3 1 0.53 -0.12 -0.17 0.22 -0.46 0.19 0.19 0.41 -0.41 4 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 5 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 7 7 -0.11 0.00 0.00 0.00 0.01 -0.06 0.00 -0.06 -0.01 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.2073 2530.0365 2530.3023 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6736 4.2150 4.2159 IR Inten -- 67.2467 231.3612 231.3509 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 -0.23 0.51 -0.21 -0.32 0.70 0.04 0.05 -0.15 5 1 -0.15 -0.32 -0.45 0.14 0.31 0.42 0.16 0.33 0.48 6 1 -0.15 0.55 -0.05 0.07 -0.25 0.01 -0.20 0.74 -0.08 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 0.02 -0.10 0.00 -0.10 -0.02 16 17 18 A A A Frequencies -- 3462.4096 3579.1828 3579.2723 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2427 8.2432 IR Inten -- 2.5099 27.9250 27.9209 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.23 0.50 -0.27 -0.30 0.67 -0.08 -0.10 0.18 2 1 -0.18 0.55 -0.05 0.20 -0.54 0.04 -0.20 0.53 -0.06 3 1 -0.18 -0.32 -0.45 0.07 0.12 0.15 0.27 0.43 0.60 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 7 0.04 0.00 0.00 0.00 0.05 -0.06 0.00 -0.06 -0.05 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 -- 24.56533 103.13073 103.13155 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00164 Z 0.00000 -0.00164 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52586 0.83984 0.83984 Rotational constants (GHZ): 73.46701 17.49955 17.49941 Zero-point vibrational energy 183950.6 (Joules/Mol) 43.96525 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.55 909.85 919.48 921.08 1538.23 (Kelvin) 1538.87 1721.85 1731.76 1732.22 1913.14 2411.64 2411.83 3554.07 3640.15 3640.54 4981.63 5149.64 5149.77 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.005 59.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.043 3.093 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381037D-21 -21.419033 -49.319145 Total V=0 0.642218D+11 10.807682 24.885608 Vib (Bot) 0.967891D-32 -32.014173 -73.715359 Vib (Bot) 1 0.728382D+00 -0.137641 -0.316930 Vib (V=0) 0.163133D+01 0.212541 0.489395 Vib (V=0) 1 0.138348D+01 0.140973 0.324603 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762398 8.663240 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000062278 0.000043585 -0.000098651 2 1 0.000064372 -0.000110144 0.000011194 3 1 0.000052469 0.000069771 0.000079063 4 1 -0.000051374 -0.000052470 0.000117729 5 1 -0.000045574 -0.000074085 -0.000096563 6 1 -0.000053127 0.000125291 -0.000006152 7 7 -0.000085520 0.000004797 0.000009140 8 5 0.000056476 -0.000006746 -0.000015760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125291 RMS 0.000068126 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 --- 0.00270 0.01758 0.01765 0.04248 0.05834 Eigenvalues --- 0.05837 0.08907 0.08908 0.12361 0.14022 Eigenvalues --- 0.14024 0.19814 0.30432 0.50797 0.50808 Eigenvalues --- 0.61177 0.94682 0.94692 Angle between quadratic step and forces= 63.51 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000008 -0.000010 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07275 0.00006 0.00000 0.00070 0.00071 -2.07204 Y1 -0.74310 0.00004 0.00000 -0.00081 -0.00082 -0.74392 Z1 1.63576 -0.00010 0.00000 -0.00051 -0.00052 1.63523 X2 -2.07258 0.00006 0.00000 0.00071 0.00071 -2.07187 Y2 1.78824 -0.00011 0.00000 -0.00007 -0.00008 1.78816 Z2 -0.17441 0.00001 0.00000 0.00097 0.00096 -0.17346 X3 -2.07262 0.00005 0.00000 0.00046 0.00047 -2.07215 Y3 -1.04512 0.00007 0.00000 0.00093 0.00092 -1.04421 Z3 -1.46143 0.00008 0.00000 -0.00046 -0.00047 -1.46190 X4 2.34669 -0.00005 0.00000 -0.00060 -0.00060 2.34609 Y4 0.91572 -0.00005 0.00000 -0.00086 -0.00087 0.91485 Z4 -2.01449 0.00012 0.00000 0.00015 0.00014 -2.01435 X5 2.34667 -0.00005 0.00000 -0.00065 -0.00065 2.34602 Y5 1.28678 -0.00007 0.00000 0.00032 0.00031 1.28709 Z5 1.80026 -0.00010 0.00000 -0.00085 -0.00086 1.79941 X6 2.34656 -0.00005 0.00000 -0.00057 -0.00057 2.34599 Y6 -2.20251 0.00013 0.00000 0.00061 0.00060 -2.20191 Z6 0.21420 -0.00001 0.00000 0.00085 0.00084 0.21504 X7 -1.38188 -0.00009 0.00000 0.00023 0.00023 -1.38165 Y7 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00003 Z7 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 X8 1.77024 0.00006 0.00000 -0.00030 -0.00030 1.76994 Y8 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 Z8 0.00002 -0.00002 0.00000 -0.00004 -0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-2.116439D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 12:51:59 2013.