Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3304. 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 14-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearla b\Ammonia-borane\ESM_NH2BH2_frequency.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; ------------------------ Ammonia borane frequency ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.61189 0. 0. H 1.1655 0.84386 0. H 1.16548 -0.84386 0.00001 B -0.77909 0. 0.00001 H -1.35942 1.04529 0. H -1.35936 -1.04533 -0.00002 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 0.611892 0.000003 -0.000002 2 1 0 1.165499 0.843856 -0.000004 3 1 0 1.165482 -0.843860 0.000011 4 5 0 -0.779090 0.000004 0.000006 5 1 0 -1.359418 1.045288 -0.000003 6 1 0 -1.359358 -1.045326 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009242 0.000000 3 H 1.009241 1.687716 0.000000 4 B 1.390982 2.119791 2.119780 0.000000 5 H 2.231296 2.532939 3.153411 1.195575 0.000000 6 H 2.231264 3.153397 2.532865 1.195586 2.090614 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 0.611892 -0.000003 0.000002 2 1 0 1.165499 -0.843857 0.000004 3 1 0 1.165482 0.843859 -0.000011 4 5 0 -0.779090 -0.000004 -0.000006 5 1 0 -1.359418 -1.045287 0.000003 6 1 0 -1.359357 1.045327 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9254674 27.4921826 22.9504762 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2187423562 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+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= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 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. Keep R1 ints in memory in canonical form, NReq=1711716. 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) = -82.0482270120 A.U. after 12 cycles NFock= 12 Conv=0.21D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1684089. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.60D-15 4.76D-09 XBig12= 1.94D+01 3.21D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.60D-15 4.76D-09 XBig12= 8.94D-01 3.84D-01. 18 vectors produced by pass 2 Test12= 1.60D-15 4.76D-09 XBig12= 9.06D-03 3.50D-02. 18 vectors produced by pass 3 Test12= 1.60D-15 4.76D-09 XBig12= 8.01D-06 8.84D-04. 16 vectors produced by pass 4 Test12= 1.60D-15 4.76D-09 XBig12= 6.01D-09 2.29D-05. 6 vectors produced by pass 5 Test12= 1.60D-15 4.76D-09 XBig12= 4.90D-12 5.40D-07. 1 vectors produced by pass 6 Test12= 1.60D-15 4.76D-09 XBig12= 2.03D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 95 with 21 vectors. Isotropic polarizability for W= 0.000000 19.66 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 (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33553 -6.73095 -0.86461 -0.51846 -0.50843 Alpha occ. eigenvalues -- -0.38463 -0.31250 -0.29491 Alpha virt. eigenvalues -- 0.02380 0.08085 0.13556 0.19471 0.24203 Alpha virt. eigenvalues -- 0.25212 0.43850 0.45919 0.47364 0.57248 Alpha virt. eigenvalues -- 0.73086 0.73971 0.82082 0.86360 0.91890 Alpha virt. eigenvalues -- 0.93548 1.15575 1.17406 1.18101 1.22132 Alpha virt. eigenvalues -- 1.47309 1.58865 1.69783 1.73309 2.02744 Alpha virt. eigenvalues -- 2.07474 2.15779 2.25694 2.30253 2.39128 Alpha virt. eigenvalues -- 2.40790 2.56342 2.61531 2.65153 2.66450 Alpha virt. eigenvalues -- 2.94304 3.12160 3.23090 3.26902 3.62442 Alpha virt. eigenvalues -- 3.66315 4.10075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.363467 0.356485 0.356487 0.515414 -0.027172 -0.027176 2 H 0.356485 0.450455 -0.031441 -0.034946 -0.004180 0.003633 3 H 0.356487 -0.031441 0.450451 -0.034945 0.003632 -0.004180 4 B 0.515414 -0.034946 -0.034945 3.559547 0.414348 0.414347 5 H -0.027172 -0.004180 0.003632 0.414348 0.715411 -0.027683 6 H -0.027176 0.003633 -0.004180 0.414347 -0.027683 0.715423 Mulliken charges: 1 1 N -0.537505 2 H 0.259994 3 H 0.259996 4 B 0.166236 5 H -0.074357 6 H -0.074364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.017515 4 B 0.017515 APT charges: 1 1 N -0.605828 2 H 0.191392 3 H 0.191393 4 B 0.597598 5 H -0.187274 6 H -0.187281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.223043 4 B 0.223043 Electronic spatial extent (au): = 85.7632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1072 Y= 0.0000 Z= 0.0000 Tot= 2.1072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8441 YY= -12.8463 ZZ= -14.3598 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.5038 ZZ= -1.0098 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5898 YYY= -0.0001 ZZZ= 0.0000 XYY= 5.7760 XXY= -0.0001 XXZ= 0.0000 XZZ= 1.2866 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.8726 YYYY= -30.7953 ZZZZ= -14.1356 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.5545 XXZZ= -15.4233 YYZZ= -8.0035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.221874235620D+01 E-N=-2.545958491830D+02 KE= 8.123167840712D+01 Exact polarizability: 26.816 0.000 20.891 0.000 0.000 11.265 Approx polarizability: 34.927 0.000 25.886 0.000 0.000 14.533 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 --- -4.7876 -3.9454 -1.8408 -0.0011 -0.0008 0.0008 Low frequencies --- 597.2042 741.1462 861.8372 Diagonal vibrational polarizability: 1.8108762 1.4553754 16.8273262 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 -- 597.2042 741.1462 861.8372 Red. masses -- 1.2665 1.0424 1.0078 Frc consts -- 0.2661 0.3374 0.4410 IR Inten -- 210.5875 0.0354 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.14 0.00 -0.03 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.70 0.44 0.26 0.00 0.00 0.00 0.55 3 1 0.00 0.00 -0.70 -0.44 0.26 0.00 0.00 0.00 -0.55 4 5 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.05 -0.44 0.21 0.00 0.00 0.00 -0.44 6 1 0.00 0.00 -0.05 0.44 0.21 0.00 0.00 0.00 0.44 4 5 6 A A A Frequencies -- 1015.1233 1136.2749 1164.8724 Red. masses -- 1.3349 1.4860 1.2796 Frc consts -- 0.8105 1.1304 1.0230 IR Inten -- 35.8973 38.3238 0.0814 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.13 0.00 0.13 0.00 0.00 2 1 0.00 0.00 0.04 -0.46 -0.18 0.00 0.17 0.02 0.00 3 1 0.00 0.00 0.04 0.46 -0.18 0.00 0.17 -0.02 0.00 4 5 0.00 0.00 -0.18 0.00 -0.16 0.00 -0.08 0.00 0.00 5 1 0.00 0.00 0.69 -0.47 0.11 0.00 -0.62 0.28 0.00 6 1 0.00 0.00 0.69 0.47 0.11 0.00 -0.62 -0.28 0.00 7 8 9 A A A Frequencies -- 1366.6812 1651.3304 2600.5545 Red. masses -- 2.2644 1.2460 1.0571 Frc consts -- 2.4920 2.0019 4.2120 IR Inten -- 49.0771 71.1442 91.4394 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 2 1 -0.37 -0.13 0.00 -0.55 -0.43 0.00 0.00 -0.01 0.00 3 1 -0.37 0.13 0.00 -0.55 0.43 0.00 0.00 0.01 0.00 4 5 0.32 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 5 1 -0.36 0.40 0.00 0.02 -0.07 0.00 0.34 0.62 0.00 6 1 -0.36 -0.40 0.00 0.02 0.07 0.00 0.34 -0.62 0.00 10 11 12 A A A Frequencies -- 2678.4094 3601.2549 3700.3269 Red. masses -- 1.1326 1.0494 1.0985 Frc consts -- 4.7871 8.0186 8.8623 IR Inten -- 165.0609 17.4443 18.1426 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.01 0.00 -0.37 0.60 0.00 0.39 -0.59 0.00 3 1 0.00 0.01 0.00 -0.37 -0.60 0.00 -0.39 -0.59 0.00 4 5 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.35 -0.61 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.35 -0.61 0.00 0.00 0.00 0.00 0.00 -0.01 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 Molecular mass: 29.04368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.99072 65.64561 78.63633 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 1. Rotational temperatures (Kelvin) 6.66736 1.31942 1.10145 Rotational constants (GHZ): 138.92547 27.49218 22.95048 Zero-point vibrational energy 126295.8 (Joules/Mol) 30.18543 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 859.24 1066.34 1239.99 1460.53 1634.84 (Kelvin) 1675.99 1966.35 2375.89 3741.61 3853.63 5181.40 5323.94 Zero-point correction= 0.048104 (Hartree/Particle) Thermal correction to Energy= 0.051344 Thermal correction to Enthalpy= 0.052288 Thermal correction to Gibbs Free Energy= 0.025694 Sum of electronic and zero-point Energies= -82.000123 Sum of electronic and thermal Energies= -81.996883 Sum of electronic and thermal Enthalpies= -81.995939 Sum of electronic and thermal Free Energies= -82.022533 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.219 9.311 55.972 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.033 Rotational 0.889 2.981 18.845 Vibrational 30.441 3.349 1.094 Vibration 1 0.955 1.038 0.454 Q Log10(Q) Ln(Q) Total Bot 0.151930D-11 -11.818355 -27.212769 Total V=0 0.203092D+11 10.307692 23.734338 Vib (Bot) 0.842432D-22 -22.074465 -50.828335 Vib (Bot) 1 0.250750D+00 -0.600759 -1.383299 Vib (V=0) 0.112611D+01 0.051582 0.118772 Vib (V=0) 1 0.105935D+01 0.025041 0.057658 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.615223D+07 6.789033 15.632325 Rotational 0.293142D+04 3.467077 7.983241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004471 0.000002798 0.000001030 2 1 -0.000000733 -0.000001530 0.000000315 3 1 -0.000000305 0.000001294 -0.000000485 4 5 -0.000002410 -0.000007678 -0.000002761 5 1 -0.000000116 0.000002320 0.000000627 6 1 -0.000000906 0.000002796 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007678 RMS 0.000002607 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: X1 Y1 Z1 X2 Y2 X1 0.79640 Y1 0.00000 0.76387 Z1 0.00000 -0.00001 0.04557 X2 -0.18301 -0.18510 0.00000 0.18101 Y2 -0.17123 -0.33923 0.00000 0.18928 0.35405 Z2 0.00000 0.00000 -0.01382 0.00000 0.00000 X3 -0.18300 0.18510 0.00000 0.01283 -0.02020 Y3 0.17123 -0.33924 0.00000 0.02020 -0.01978 Z3 0.00000 0.00001 -0.01382 0.00000 0.00000 X4 -0.40759 0.00000 0.00000 -0.00814 0.00111 Y4 0.00000 -0.09248 0.00000 -0.02689 0.00300 Z4 0.00000 0.00000 -0.03457 0.00000 0.00000 X5 -0.01140 0.02464 0.00000 0.00176 0.00063 Y5 0.00085 0.00354 0.00000 0.00137 0.00039 Z5 0.00000 0.00000 0.00832 0.00000 0.00000 X6 -0.01140 -0.02464 0.00000 -0.00445 0.00041 Y6 -0.00085 0.00354 0.00000 0.00115 0.00157 Z6 0.00000 0.00000 0.00832 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01390 X3 0.00000 0.18100 Y3 0.00000 -0.18927 0.35406 Z3 -0.00325 0.00000 0.00000 0.01390 X4 0.00000 -0.00814 -0.00111 0.00000 0.58714 Y4 0.00000 0.02690 0.00300 0.00000 -0.00001 Z4 0.00056 0.00000 0.00000 0.00056 0.00000 X5 0.00000 -0.00445 -0.00041 0.00000 -0.08164 Y5 0.00000 -0.00115 0.00157 0.00000 0.07891 Z5 -0.00562 0.00000 0.00000 0.00822 0.00000 X6 0.00000 0.00176 -0.00063 0.00000 -0.08163 Y6 0.00000 -0.00137 0.00039 0.00000 -0.07890 Z6 0.00822 0.00000 0.00000 -0.00562 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.46629 Z4 0.00000 0.11261 X5 0.07120 0.00000 0.08862 Y5 -0.18991 0.00000 -0.08802 0.19475 Z5 0.00000 -0.03958 0.00000 0.00000 0.01992 X6 -0.07119 0.00000 0.00711 0.00804 0.00000 Y6 -0.18991 0.00000 -0.00804 -0.01034 0.00000 Z6 0.00000 -0.03958 0.00000 0.00000 0.00874 X6 Y6 Z6 X6 0.08861 Y6 0.08801 0.19475 Z6 0.00000 0.00000 0.01992 ITU= 0 Eigenvalues --- 0.02404 0.02833 0.03591 0.06219 0.11655 Eigenvalues --- 0.12806 0.13387 0.25408 0.52519 0.59049 Eigenvalues --- 1.02869 1.19527 Angle between quadratic step and forces= 65.46 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000005 -0.000001 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.15631 0.00000 0.00000 0.00001 0.00001 1.15631 Y1 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 Z1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 X2 2.20247 0.00000 0.00000 -0.00002 -0.00002 2.20245 Y2 1.59466 0.00000 0.00000 0.00001 0.00001 1.59467 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 X3 2.20244 0.00000 0.00000 0.00003 0.00004 2.20248 Y3 -1.59466 0.00000 0.00000 0.00002 0.00002 -1.59465 Z3 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 X4 -1.47227 0.00000 0.00000 0.00000 0.00000 -1.47227 Y4 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 Z4 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 X5 -2.56893 0.00000 0.00000 0.00003 0.00003 -2.56890 Y5 1.97531 0.00000 0.00000 0.00001 0.00000 1.97531 Z5 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 X6 -2.56881 0.00000 0.00000 -0.00005 -0.00005 -2.56886 Y6 -1.97538 0.00000 0.00000 0.00002 0.00001 -1.97537 Z6 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-2.044238D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G(d,p)|B1H4N1|EM1112|14 -Nov-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9||Ammonia borane frequency||0,1|N,0.611892,0.0000 03,-0.000002|H,1.165499,0.843856,-0.000004|H,1.165482,-0.84386,0.00001 1|B,-0.77909,0.000004,0.000006|H,-1.359418,1.045288,-0.000003|H,-1.359 358,-1.045326,-0.000015||Version=EM64W-G09RevD.01|State=1-A|HF=-82.048 227|RMSD=2.114e-010|RMSF=2.607e-006|ZeroPoint=0.0481035|Thermal=0.0513 439|Dipole=0.8290216,0.000016,0.0000142|DipoleDeriv=-0.8649352,0.00000 51,0.000005,0.0000099,-0.29132,-0.0000028,0.0000076,-0.0000029,-0.6612 295,0.1274407,-0.0441633,-0.0000006,-0.0080097,0.1352106,0.,-0.0000022 ,0.0000002,0.3115249,0.1274455,0.0441548,-0.0000005,0.0080018,0.135212 9,0.000002,-0.0000033,0.0000021,0.3115214,0.9197959,-0.0000015,-0.0000 033,0.000001,0.581691,0.0000015,0.000004,0.000002,0.291308,-0.1548738, 0.0391621,0.,0.1119309,-0.2803879,-0.0000013,-0.0000028,0.0000013,-0.1 26561,-0.154873,-0.0391572,-0.0000006,-0.1119338,-0.2804066,0.0000005, -0.0000033,-0.0000027,-0.1265637|Polar=26.8157234,0.0000533,20.8905909 ,0.0000049,0.0000137,11.2646906|PG=C01 [X(B1H4N1)]|NImag=0||0.79639966 ,0.00000139,0.76387186,0.00000163,-0.00000571,0.04557226,-0.18300837,- 0.18510354,0.00000052,0.18100635,-0.17122603,-0.33922946,0.00000111,0. 18927586,0.35404900,0.00000005,0.00000058,-0.01381751,-0.00000036,-0.0 0000097,0.01390355,-0.18300173,0.18510252,-0.00000282,0.01283199,-0.02 020358,0.00000022,0.18100005,0.17122591,-0.33923911,0.00000434,0.02020 277,-0.01978411,0.00000031,-0.18927395,0.35405880,-0.00000353,0.000005 06,-0.01381642,-0.00000001,-0.00000013,-0.00324561,0.00000284,-0.00000 471,0.01390311,-0.40759007,0.00000114,0.00000099,-0.00813705,0.0011068 8,0.00000019,-0.00813765,-0.00110738,0.00000057,0.58713693,-0.00000024 ,-0.09247530,0.00000037,-0.02689496,0.00300344,0.00000026,0.02689510,0 .00300334,-0.00000035,-0.00001401,0.46628692,0.00000172,0.00000013,-0. 03457137,-0.00000019,-0.00000009,0.00055656,-0.00000034,0.00000007,0.0 0055633,0.00000072,0.00000130,0.11261164,-0.01139901,0.02463727,-0.000 00020,0.00176054,0.00063464,0.,-0.00445316,-0.00041246,0.00000006,-0.0 8164210,0.07120431,-0.00000056,0.08862453,0.00085338,0.00353689,0.0000 0004,0.00136742,0.00038785,-0.00000002,-0.00115278,0.00157311,0.000000 02,0.07890981,-0.18991024,0.00000091,-0.08802120,0.19475301,-0.0000001 5,-0.00000012,0.00831638,0.,0.,-0.00562180,0.00000006,0.00000007,0.008 22458,-0.00000064,0.00000134,-0.03957561,0.00000073,-0.00000105,0.0199 1741,-0.01140048,-0.02463877,-0.00000012,-0.00445346,0.00041223,-0.000 00011,0.00176050,-0.00063489,0.00000008,-0.08163006,-0.07119019,-0.000 00135,0.00710920,0.00804337,0.,0.08861431,-0.00085441,0.00353512,-0.00 000015,0.00115246,0.00157327,-0.00000016,-0.00136731,0.00038798,0.0000 0010,-0.07889644,-0.18990816,-0.00000232,-0.00804255,-0.01034062,-0.00 000024,0.08800825,0.19475241,0.00000027,0.00000006,0.00831667,0.000000 05,0.00000008,0.00822481,0.00000004,-0.00000009,-0.00562200,-0.0000018 3,-0.00000292,-0.03957755,-0.00000003,0.00000010,0.00873903,0.00000151 ,0.00000276,0.01991903||-0.00000447,-0.00000280,-0.00000103,0.00000073 ,0.00000153,-0.00000032,0.00000030,-0.00000129,0.00000048,0.00000241,0 .00000768,0.00000276,0.00000012,-0.00000232,-0.00000063,0.00000091,-0. 00000280,-0.00000127|||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 14:24:18 2014.