Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2448. 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 04-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa7516\2ndYearMO\NHBH_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.06886 -0.68107 0. H -0.4957 -0.99905 0.7941 H -0.4957 -0.99905 -0.7941 B 0.06886 0.78927 0. H 1.11244 1.37972 0. H -0.94741 1.43956 0. 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 0.068864 -0.681073 0.000000 2 1 0 -0.495697 -0.999048 0.794104 3 1 0 -0.495697 -0.999048 -0.794104 4 5 0 0.068864 0.789268 0.000000 5 1 0 1.112438 1.379715 0.000000 6 1 0 -0.947408 1.439556 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024909 0.000000 3 H 1.024909 1.588208 0.000000 4 B 1.470341 2.036518 2.036518 0.000000 5 H 2.309955 2.979130 2.979130 1.199031 0.000000 6 H 2.351569 2.604119 2.604119 1.206517 2.060715 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.068864 -0.681073 0.000000 2 1 0 -0.495697 -0.999048 0.794104 3 1 0 -0.495697 -0.999048 -0.794104 4 5 0 0.068864 0.789268 0.000000 5 1 0 1.112438 1.379715 0.000000 6 1 0 -0.947408 1.439556 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4184135 24.3936077 22.8565050 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 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 31.3535633960 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 1.98D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1715030. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -81.9967607799 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0096 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 symmetry-blocked form, NReq=1687305. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.87D-15 5.56D-09 XBig12= 1.34D+01 1.97D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.87D-15 5.56D-09 XBig12= 5.23D-01 2.43D-01. 18 vectors produced by pass 2 Test12= 1.87D-15 5.56D-09 XBig12= 3.90D-03 1.70D-02. 18 vectors produced by pass 3 Test12= 1.87D-15 5.56D-09 XBig12= 4.62D-06 7.24D-04. 18 vectors produced by pass 4 Test12= 1.87D-15 5.56D-09 XBig12= 3.80D-09 1.63D-05. 5 vectors produced by pass 5 Test12= 1.87D-15 5.56D-09 XBig12= 1.62D-12 3.85D-07. 1 vectors produced by pass 6 Test12= 1.87D-15 5.56D-09 XBig12= 6.44D-16 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 96 with 18 vectors. Isotropic polarizability for W= 0.000000 19.72 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 -- -14.30737 -6.77749 -0.85462 -0.50195 -0.46709 Alpha occ. eigenvalues -- -0.39793 -0.35355 -0.23942 Alpha virt. eigenvalues -- -0.04521 0.07930 0.14781 0.17820 0.21930 Alpha virt. eigenvalues -- 0.24931 0.42196 0.45681 0.45703 0.52622 Alpha virt. eigenvalues -- 0.71991 0.72572 0.85834 0.89098 0.89917 Alpha virt. eigenvalues -- 0.91079 0.92913 1.15810 1.23684 1.23843 Alpha virt. eigenvalues -- 1.47474 1.60534 1.63580 1.77326 1.78089 Alpha virt. eigenvalues -- 1.93635 2.21528 2.25422 2.30458 2.35674 Alpha virt. eigenvalues -- 2.42609 2.45616 2.61652 2.68544 2.70726 Alpha virt. eigenvalues -- 2.88366 3.09765 3.22480 3.29437 3.43331 Alpha virt. eigenvalues -- 3.54558 4.01517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.610238 0.325329 0.325329 0.442648 -0.041933 -0.047337 2 H 0.325329 0.484224 -0.023455 -0.028739 0.004205 -0.003137 3 H 0.325329 -0.023455 0.484224 -0.028739 0.004205 -0.003137 4 B 0.442648 -0.028739 -0.028739 3.587370 0.386748 0.364792 5 H -0.041933 0.004205 0.004205 0.386748 0.772034 -0.059503 6 H -0.047337 -0.003137 -0.003137 0.364792 -0.059503 0.827364 Mulliken charges: 1 1 N -0.614272 2 H 0.241574 3 H 0.241574 4 B 0.275921 5 H -0.065755 6 H -0.079042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.131124 4 B 0.131124 APT charges: 1 1 N -0.670726 2 H 0.161079 3 H 0.161079 4 B 0.820552 5 H -0.218412 6 H -0.253573 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.348568 4 B 0.348568 Electronic spatial extent (au): = 89.2607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5787 Y= -0.4209 Z= 0.0000 Tot= 1.6338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3095 YY= -15.2743 ZZ= -11.2858 XY= 2.1630 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3529 YY= -1.3178 ZZ= 2.6707 XY= 2.1630 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7273 YYY= -8.8148 ZZZ= 0.0000 XYY= -2.3855 XXY= -3.0594 XXZ= 0.0000 XZZ= -1.1361 YZZ= -2.5747 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.5538 YYYY= -87.0248 ZZZZ= -14.6682 XXXY= -1.0487 XXXZ= 0.0000 YYYX= 0.5983 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.3750 XXZZ= -7.5305 YYZZ= -14.3898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4840 N-N= 3.135356339601D+01 E-N=-2.528556592732D+02 KE= 8.121409733303D+01 Symmetry A' KE= 7.868656885036D+01 Symmetry A" KE= 2.527528482668D+00 Exact polarizability: 19.715 1.509 23.816 0.000 0.000 15.615 Approx polarizability: 24.385 1.479 28.980 0.000 0.000 21.262 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 --- -825.2946 -3.6448 -0.0012 -0.0001 0.0002 3.4609 Low frequencies --- 15.8414 717.8584 744.5544 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.2221192 9.5565484 3.4666803 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 -- -825.2943 717.8584 744.5543 Red. masses -- 1.0262 1.0536 1.0879 Frc consts -- 0.4118 0.3199 0.3553 IR Inten -- 42.4356 8.1115 116.8705 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.00 -0.06 0.06 -0.04 0.00 2 1 0.45 -0.09 0.24 -0.05 0.60 0.17 -0.40 0.48 -0.08 3 1 -0.45 0.09 0.24 0.05 -0.60 0.17 -0.40 0.48 0.08 4 5 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 5 1 0.00 0.00 0.47 0.00 0.00 0.38 -0.12 0.20 0.00 6 1 0.00 0.00 -0.49 0.00 0.00 0.28 -0.17 -0.33 0.00 4 5 6 A' A' A" Frequencies -- 1015.1331 1078.0898 1172.7892 Red. masses -- 1.4284 3.4197 1.4444 Frc consts -- 0.8672 2.3418 1.1705 IR Inten -- 72.5231 73.1312 69.4332 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 -0.04 0.00 0.00 0.32 0.00 0.00 0.00 0.07 2 1 -0.17 0.16 -0.08 0.15 0.18 0.03 0.04 -0.31 -0.05 3 1 -0.17 0.16 0.08 0.15 0.18 -0.03 -0.04 0.31 -0.05 4 5 -0.15 0.02 0.00 -0.03 -0.33 0.00 0.00 0.00 -0.19 5 1 0.21 -0.64 0.00 0.16 -0.67 0.00 0.00 0.00 0.61 6 1 0.22 0.58 0.00 -0.10 -0.45 0.00 0.00 0.00 0.62 7 8 9 A' A' A' Frequencies -- 1321.5601 1572.6548 2535.6864 Red. masses -- 1.2581 1.0863 1.0588 Frc consts -- 1.2946 1.5830 4.0109 IR Inten -- 93.2512 55.2259 160.8929 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.03 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 2 1 -0.02 -0.09 -0.03 0.37 0.41 0.44 -0.01 0.00 -0.01 3 1 -0.02 -0.09 0.03 0.37 0.41 -0.44 -0.01 0.00 0.01 4 5 0.01 0.15 0.00 -0.02 0.01 0.00 0.04 -0.06 0.00 5 1 0.39 -0.54 0.00 0.03 -0.07 0.00 0.35 0.18 0.00 6 1 -0.43 -0.58 0.00 -0.03 0.02 0.00 -0.78 0.48 0.00 10 11 12 A' A' A" Frequencies -- 2623.6970 3427.7081 3484.0499 Red. masses -- 1.1171 1.0532 1.0824 Frc consts -- 4.5306 7.2907 7.7413 IR Inten -- 201.3798 8.5592 3.5681 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.05 0.03 0.00 0.00 0.00 0.08 2 1 0.01 0.00 0.00 -0.35 -0.23 0.57 0.38 0.24 -0.54 3 1 0.01 0.00 0.00 -0.35 -0.23 -0.57 -0.38 -0.24 -0.54 4 5 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.81 -0.45 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 0.20 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 Molecular mass: 29.04368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.05360 73.98419 78.95963 X 0.06645 0.99779 0.00000 Y 0.99779 -0.06645 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.16310 1.17071 1.09694 Rotational constants (GHZ): 128.41841 24.39361 22.85650 1 imaginary frequencies ignored. Zero-point vibrational energy 117795.0 (Joules/Mol) 28.15367 (Kcal/Mol) Vibrational temperatures: 1032.84 1071.25 1460.55 1551.13 1687.38 (Kelvin) 1901.43 2262.70 3648.28 3774.91 4931.70 5012.76 Zero-point correction= 0.044866 (Hartree/Particle) Thermal correction to Energy= 0.047995 Thermal correction to Enthalpy= 0.048939 Thermal correction to Gibbs Free Energy= 0.022399 Sum of electronic and zero-point Energies= -81.951895 Sum of electronic and thermal Energies= -81.948766 Sum of electronic and thermal Enthalpies= -81.947822 Sum of electronic and thermal Free Energies= -81.974362 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.117 8.585 55.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.033 Rotational 0.889 2.981 19.046 Vibrational 28.340 2.624 0.779 Q Log10(Q) Ln(Q) Total Bot 0.498123D-10 -10.302664 -23.722759 Total V=0 0.215823D+11 10.334098 23.795139 Vib (Bot) 0.249627D-20 -20.602708 -47.439489 Vib (V=0) 0.108157D+01 0.034053 0.078409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.615223D+07 6.789033 15.632325 Rotational 0.324349D+04 3.511012 8.084404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000091850 -0.000179297 0.000000000 2 1 0.000054544 0.000042250 -0.000030567 3 1 0.000054544 0.000042250 0.000030567 4 5 -0.000028345 0.000244568 0.000000000 5 1 0.000022157 -0.000077134 0.000000000 6 1 -0.000011051 -0.000072637 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244568 RMS 0.000083143 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 0.30111 Y1 0.14544 0.43748 Z1 0.00000 0.00000 0.51690 X2 -0.13202 -0.08435 0.18236 0.12753 Y2 -0.06803 -0.07278 0.08808 0.08290 0.07760 Z2 0.13952 0.08374 -0.24593 -0.16297 -0.09338 X3 -0.13202 -0.08435 -0.18236 0.01013 0.00292 Y3 -0.06803 -0.07278 -0.08808 0.00292 0.00766 Z3 -0.13952 -0.08374 -0.24593 -0.02198 -0.01251 X4 -0.04998 0.02518 0.00000 -0.00663 -0.01952 Y4 -0.01741 -0.25813 0.00000 0.00223 -0.01131 Z4 0.00000 0.00000 -0.05854 0.00162 0.02457 X5 0.00724 -0.00533 0.00000 -0.00001 0.00080 Y5 -0.01521 -0.01434 0.00000 -0.00325 -0.00266 Z5 0.00000 0.00000 0.02235 -0.00497 -0.00153 X6 0.00567 0.00342 0.00000 0.00101 0.00092 Y6 0.02323 -0.01945 0.00000 -0.00046 0.00149 Z6 0.00000 0.00000 0.01114 0.00592 -0.00524 Z2 X3 Y3 Z3 X4 Z2 0.28084 X3 0.02198 0.12753 Y3 0.01251 0.08290 0.07760 Z3 -0.03142 0.16297 0.09338 0.28084 X4 0.00290 -0.00663 -0.01952 -0.00290 0.42011 Y4 -0.00144 0.00223 -0.01131 0.00144 0.01559 Z4 -0.00374 -0.00162 -0.02457 -0.00374 0.00000 X5 -0.00125 -0.00001 0.00080 0.00125 -0.18687 Y5 -0.00047 -0.00325 -0.00266 0.00047 -0.07155 Z5 -0.00283 0.00497 0.00153 -0.00283 0.00000 X6 -0.00018 0.00101 0.00092 0.00018 -0.17001 Y6 -0.00095 -0.00046 0.00149 0.00095 0.06981 Z6 0.00308 -0.00592 0.00524 0.00308 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.44441 Z4 0.00000 0.16363 X5 -0.07216 0.00000 0.19282 Y5 -0.07712 0.00000 0.08383 0.08978 Z5 0.00000 -0.04895 0.00000 0.00000 0.01053 X6 0.06952 0.00000 -0.01318 0.00942 0.00000 Y6 -0.08653 0.00000 -0.00792 0.00699 0.00000 Z6 0.00000 -0.04867 0.00000 0.00000 0.02174 X6 Y6 Z6 X6 0.17550 Y6 -0.08420 0.09602 Z6 0.00000 0.00000 0.00963 ITU= 0 Eigenvalues --- -0.02818 0.02436 0.02830 0.07096 0.11260 Eigenvalues --- 0.12083 0.18843 0.25367 0.53068 0.55756 Eigenvalues --- 0.79041 0.82756 Eigenvalue 1 is -2.82D-02 should be greater than 0.000000 Eigenvector: X3 X2 Z5 Z6 Z2 1 -0.48006 0.48006 0.47970 -0.45892 0.18116 Z3 Z1 Y3 Y2 Z4 1 0.18116 -0.13624 0.08384 -0.08384 -0.01013 Angle between quadratic step and forces= 57.11 degrees. ClnCor: largest displacement from symmetrization is 3.04D-14 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= -0.000028 0.000080 0.000000 0.000003 0.000000 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.13013 -0.00009 0.00000 -0.00004 -0.00006 0.13008 Y1 -1.28704 -0.00018 0.00000 -0.00003 0.00005 -1.28700 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.93673 0.00005 0.00000 0.00019 0.00018 -0.93656 Y2 -1.88793 0.00004 0.00000 0.00037 0.00044 -1.88748 Z2 1.50064 -0.00003 0.00000 0.00011 0.00011 1.50075 X3 -0.93673 0.00005 0.00000 0.00019 0.00018 -0.93656 Y3 -1.88793 0.00004 0.00000 0.00037 0.00044 -1.88748 Z3 -1.50064 0.00003 0.00000 -0.00011 -0.00011 -1.50075 X4 0.13013 -0.00003 0.00000 -0.00009 -0.00013 0.13001 Y4 1.49150 0.00024 0.00000 0.00043 0.00051 1.49201 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.10220 0.00002 0.00000 0.00050 0.00046 2.10266 Y5 2.60728 -0.00008 0.00000 -0.00089 -0.00080 2.60648 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -1.79034 -0.00001 0.00000 -0.00058 -0.00063 -1.79097 Y6 2.72037 -0.00007 0.00000 -0.00071 -0.00064 2.71972 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-1.504055D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RB3LYP|6-31G(d,p)|B1H4N1|SA7516|04 -May-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|N,0.068864,-0.681073,0.|H,-0.495697 ,-0.999048,0.794104|H,-0.495697,-0.999048,-0.794104|B,0.068864,0.78926 8,0.|H,1.112438,1.379715,0.|H,-0.947408,1.439556,0.||Version=EM64W-G09 RevD.01|State=1-A'|HF=-81.9967608|RMSD=2.493e-009|RMSF=8.314e-005|Zero Point=0.0448657|Thermal=0.0479945|Dipole=-0.6210916,-0.1656126,0.|Dipo leDeriv=-0.4572969,0.1268971,0.,-0.0001425,-1.1918256,0.,0.,0.,-0.3630 551,0.1391526,-0.0850661,0.1329894,-0.0369824,0.2228596,-0.0172702,0.0 811581,-0.0163965,0.1212253,0.1391526,-0.0850661,-0.1329894,-0.0369824 ,0.2228596,0.0172702,-0.0811581,0.0163965,0.1212253,0.7858634,0.026175 7,0.,0.0721194,1.2092661,0.,0.,0.,0.4665261,-0.2939093,-0.113759,0.,-0 .0749737,-0.2000892,0.,0.,0.,-0.161237,-0.3129623,0.1308185,0.,0.07696 17,-0.2630706,0.,0.,0.,-0.1846846|Polar=19.7149162,1.5089863,23.815910 3,0.,0.,15.6151861|PG=CS [SG(B1H2N1),X(H2)]|NImag=1||0.30111130,0.1454 4051,0.43747680,0.,0.,0.51690339,-0.13202433,-0.08435421,0.18236302,0. 12752756,-0.06802601,-0.07277842,0.08808342,0.08290223,0.07760420,0.13 952263,0.08373647,-0.24592698,-0.16296624,-0.09337944,0.28083773,-0.13 202433,-0.08435421,-0.18236302,0.01012800,0.00292292,0.02197611,0.1275 2756,-0.06802601,-0.07277842,-0.08808342,0.00292292,0.00765911,0.01250 507,0.08290223,0.07760420,-0.13952263,-0.08373647,-0.24592698,-0.02197 611,-0.01250507,-0.03141966,0.16296624,0.09337944,0.28083773,-0.049978 29,0.02518118,0.,-0.00662757,-0.01951758,0.00289891,-0.00662757,-0.019 51758,-0.00289891,0.42011168,-0.01741215,-0.25812996,0.,0.00223277,-0. 01131447,-0.00144412,0.00223277,-0.01131447,0.00144412,0.01559281,0.44 441423,0.,0.,-0.05853714,0.00162498,0.02457370,-0.00373889,-0.00162498 ,-0.02457370,-0.00373889,0.,0.,0.16363058,0.00724381,-0.00533137,0.,-0 .00001037,0.00079547,-0.00124876,-0.00001037,0.00079547,0.00124876,-0. 18686698,-0.07216254,0.,0.19282171,-0.01520825,-0.01433709,0.,-0.00324 651,-0.00265821,-0.00047106,-0.00324651,-0.00265821,0.00047106,-0.0715 4875,-0.07712159,0.,0.08382608,0.08978016,0.,0.,0.02235083,-0.00496669 ,-0.00152764,-0.00283185,0.00496669,0.00152764,-0.00283185,0.,0.,-0.04 895039,0.,0.,0.01052811,0.00567185,0.00341810,0.,0.00100671,0.00092298 ,-0.00018265,0.00100671,0.00092298,0.00018265,-0.17001127,0.06951634,0 .,-0.01317780,0.00942395,0.,0.17550380,0.02323192,-0.01945292,0.,-0.00 045719,0.00148778,-0.00094692,-0.00045719,0.00148778,0.00094692,0.0698 0991,-0.08653373,0.,-0.00792310,0.00699494,0.,-0.08420434,0.09601614,0 .,0.,0.01113687,0.00592104,-0.00524497,0.00307965,-0.00592104,0.005244 97,0.00307965,0.,0.,-0.04866527,0.,0.,0.02173515,0.,0.,0.00963396||0.0 0009185,0.00017930,0.,-0.00005454,-0.00004225,0.00003057,-0.00005454,- 0.00004225,-0.00003057,0.00002834,-0.00024457,0.,-0.00002216,0.0000771 3,0.,0.00001105,0.00007264,0.|||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 12:03:42 2018.