Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3156. 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 11-Oct-2013 ****************************************** %chk=H:\Chemistry Yr 3\Labs\Computational\Week 1\Day3\NH3BH3\Optimisation_NH3_BH .chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq ub3lyp/6-31g(d,p) geom=connectivity int=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=-5,116=2,140=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; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H 1.0082 -0.00045 0.97469 H 1.0427 -0.82088 -0.45152 H 1.0427 0.82132 -0.45077 N 0.65323 0.00001 0.00905 B -0.97182 0. -0.12683 H -1.40357 1.05373 0.24921 H -1.4035 -1.05377 0.24919 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 1.008195 -0.000451 0.974692 2 1 0 1.042702 -0.820878 -0.451524 3 1 0 1.042703 0.821317 -0.450767 4 7 0 0.653225 0.000005 0.009050 5 5 0 -0.971821 0.000002 -0.126830 6 1 0 -1.403569 1.053733 0.249211 7 1 0 -1.403504 -1.053769 0.249186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645717 0.000000 3 H 1.645730 1.642195 0.000000 4 N 1.028819 1.018661 1.018665 0.000000 5 B 2.265792 2.199448 2.199500 1.630717 0.000000 6 H 2.730244 3.160607 2.555041 2.323450 1.199234 7 H 2.729859 2.555221 3.160666 2.323411 1.199238 6 7 6 H 0.000000 7 H 2.107502 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.008195 -0.000451 0.974692 2 1 0 1.042702 -0.820878 -0.451524 3 1 0 1.042703 0.821317 -0.450767 4 7 0 0.653225 0.000005 0.009050 5 5 0 -0.971821 0.000002 -0.126830 6 1 0 -1.403569 1.053733 0.249211 7 1 0 -1.403504 -1.053769 0.249186 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6930040 20.0855961 18.6288344 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7589830107 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 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 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. 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(UB3LYP) = -82.5494418514 A.U. after 15 cycles NFock= 15 Conv=0.53D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 9 NBE= 8 NFC= 0 NFV= 0 NROrb= 55 NOA= 9 NOB= 8 NVA= 46 NVB= 47 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=3248546. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.29D-15 4.17D-09 XBig12= 4.04D+01 3.42D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.29D-15 4.17D-09 XBig12= 9.34D-01 3.20D-01. 21 vectors produced by pass 2 Test12= 3.29D-15 4.17D-09 XBig12= 1.37D-02 2.72D-02. 21 vectors produced by pass 3 Test12= 3.29D-15 4.17D-09 XBig12= 7.40D-05 1.66D-03. 21 vectors produced by pass 4 Test12= 3.29D-15 4.17D-09 XBig12= 1.97D-07 9.73D-05. 19 vectors produced by pass 5 Test12= 3.29D-15 4.17D-09 XBig12= 6.49D-10 7.00D-06. 5 vectors produced by pass 6 Test12= 3.29D-15 4.17D-09 XBig12= 1.02D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 3.29D-15 4.17D-09 XBig12= 1.75D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 132 with 24 vectors. Isotropic polarizability for W= 0.000000 23.35 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: Alpha Orbitals: 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) Beta Orbitals: 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) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.42000 -6.68469 -0.95253 -0.55186 -0.54884 Alpha occ. eigenvalues -- -0.50501 -0.34288 -0.28020 -0.10793 Alpha virt. eigenvalues -- 0.02665 0.10001 0.10371 0.20100 0.22480 Alpha virt. eigenvalues -- 0.24502 0.45356 0.47103 0.48288 0.54410 Alpha virt. eigenvalues -- 0.66476 0.67704 0.75260 0.79569 0.79713 Alpha virt. eigenvalues -- 0.83937 0.96041 0.97413 1.19518 1.20166 Alpha virt. eigenvalues -- 1.33362 1.51736 1.51784 1.62193 1.71611 Alpha virt. eigenvalues -- 1.71648 2.00421 2.16919 2.19152 2.26106 Alpha virt. eigenvalues -- 2.28559 2.33440 2.33624 2.38012 2.57417 Alpha virt. eigenvalues -- 2.60667 2.73145 2.87881 2.89186 3.11725 Alpha virt. eigenvalues -- 3.16112 3.24105 3.35600 3.37439 3.59203 Alpha virt. eigenvalues -- 4.08002 Beta occ. eigenvalues -- -14.42019 -6.67552 -0.95110 -0.55115 -0.54457 Beta occ. eigenvalues -- -0.49082 -0.33232 -0.27386 Beta virt. eigenvalues -- 0.02315 0.04122 0.10333 0.10455 0.21463 Beta virt. eigenvalues -- 0.24281 0.26057 0.46081 0.48249 0.52932 Beta virt. eigenvalues -- 0.57345 0.67412 0.68138 0.76031 0.79715 Beta virt. eigenvalues -- 0.79884 0.84312 0.97167 0.98386 1.21515 Beta virt. eigenvalues -- 1.22363 1.35436 1.52690 1.55610 1.64333 Beta virt. eigenvalues -- 1.72752 1.74431 2.00726 2.17292 2.19251 Beta virt. eigenvalues -- 2.26163 2.29027 2.34204 2.34622 2.38770 Beta virt. eigenvalues -- 2.58245 2.61189 2.73412 2.88085 2.89435 Beta virt. eigenvalues -- 3.12061 3.16789 3.24663 3.36107 3.37585 Beta virt. eigenvalues -- 3.61681 4.08211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489541 -0.023364 -0.023354 0.295248 -0.026300 -0.000903 2 H -0.023364 0.413435 -0.020986 0.341538 -0.018998 0.002948 3 H -0.023354 -0.020986 0.413434 0.341523 -0.018984 -0.001456 4 N 0.295248 0.341538 0.341523 6.480106 0.172743 -0.029929 5 B -0.026300 -0.018998 -0.018984 0.172743 4.191243 0.415744 6 H -0.000903 0.002948 -0.001456 -0.029929 0.415744 0.735158 7 H -0.000906 -0.001452 0.002948 -0.029934 0.415744 -0.020914 7 1 H -0.000906 2 H -0.001452 3 H 0.002948 4 N -0.029934 5 B 0.415744 6 H -0.020914 7 H 0.735169 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.113704 -0.004635 -0.004621 -0.039681 -0.019908 -0.002493 2 H -0.004635 0.002553 0.000304 0.007140 -0.005257 -0.000101 3 H -0.004621 0.000304 0.002539 0.007121 -0.005239 0.000107 4 N -0.039681 0.007140 0.007121 0.019711 -0.029326 0.002074 5 B -0.019908 -0.005257 -0.005239 -0.029326 1.143847 -0.000218 6 H -0.002493 -0.000101 0.000107 0.002074 -0.000218 -0.047165 7 H -0.002494 0.000108 -0.000102 0.002074 -0.000214 0.001353 7 1 H -0.002494 2 H 0.000108 3 H -0.000102 4 N 0.002074 5 B -0.000214 6 H 0.001353 7 H -0.047171 Mulliken charges and spin densities: 1 2 1 H 0.290038 0.039870 2 H 0.306879 0.000112 3 H 0.306874 0.000109 4 N -0.571294 -0.030887 5 B -0.131193 1.083684 6 H -0.100648 -0.046444 7 H -0.100656 -0.046445 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.332498 0.009205 5 B -0.332498 0.990795 APT charges: 1 1 H 0.049451 2 H 0.195202 3 H 0.195190 4 N -0.192370 5 B 0.118655 6 H -0.183061 7 H -0.183066 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N 0.247472 5 B -0.247472 Electronic spatial extent (au): = 105.3113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6060 Y= 0.0000 Z= 0.5173 Tot= 5.6299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0961 YY= -14.6435 ZZ= -14.9815 XY= 0.0001 XZ= -0.6292 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8557 YY= 0.5969 ZZ= 0.2589 XY= 0.0001 XZ= -0.6292 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9718 YYY= 0.0016 ZZZ= 3.2252 XYY= 7.9618 XXY= 0.0001 XXZ= 0.6161 XZZ= 7.8318 YZZ= -0.0015 YYZ= -0.5959 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.0849 YYYY= -34.0141 ZZZZ= -24.3969 XXXY= 0.0003 XXXZ= -1.8224 YYYX= 0.0016 YYYZ= 0.0001 ZZZX= -1.0261 ZZZY= 0.0001 XXYY= -22.7657 XXZZ= -21.4118 YYZZ= -9.7763 XXYZ= 0.0002 YYXZ= -1.7043 ZZXY= -0.0015 N-N= 3.575898301069D+01 E-N=-2.622719679032D+02 KE= 8.175286485572D+01 Exact polarizability: 27.464 0.000 23.640 0.779 0.000 18.945 Approx polarizability: 30.898 -0.001 29.791 0.910 0.000 24.585 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01991 88.99766 31.75658 29.68643 2 H(1) 0.00271 12.10888 4.32075 4.03909 3 H(1) 0.00270 12.07047 4.30704 4.02628 4 N(14) 0.02592 8.37361 2.98791 2.79314 5 B(11) 0.18354 263.26857 93.94077 87.81694 6 H(1) -0.00585 -26.12901 -9.32348 -8.71570 7 H(1) -0.00585 -26.13024 -9.32392 -8.71611 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010186 -0.007344 -0.002841 2 Atom 0.014034 -0.006037 -0.007996 3 Atom 0.014027 -0.006033 -0.007993 4 Atom 0.007602 -0.000833 -0.006769 5 Atom -0.217063 -0.209129 0.426192 6 Atom -0.029177 0.017488 0.011689 7 Atom -0.029180 0.017493 0.011687 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000003 0.007068 -0.000002 2 Atom -0.010278 0.002060 0.000378 3 Atom 0.010278 0.002067 -0.000372 4 Atom 0.000006 -0.001137 0.000014 5 Atom 0.000001 0.029123 -0.000010 6 Atom -0.024496 -0.004358 0.014765 7 Atom 0.024493 -0.004356 -0.014765 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -3.919 -1.398 -1.307 0.0000 1.0000 0.0004 1 H(1) Bbb -0.0059 -3.169 -1.131 -1.057 -0.4014 -0.0003 0.9159 Bcc 0.0133 7.087 2.529 2.364 0.9159 -0.0002 0.4014 Baa -0.0108 -5.788 -2.065 -1.931 0.3794 0.8410 -0.3857 2 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.0929 0.3801 0.9203 Bcc 0.0185 9.860 3.518 3.289 0.9206 -0.3849 0.0661 Baa -0.0108 -5.785 -2.064 -1.930 -0.3796 0.8411 0.3853 3 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.0924 -0.3799 0.9204 Bcc 0.0185 9.857 3.517 3.288 0.9205 0.3850 0.0665 Baa -0.0069 -0.265 -0.094 -0.088 0.0784 -0.0023 0.9969 4 N(14) Bbb -0.0008 -0.032 -0.011 -0.011 -0.0004 1.0000 0.0024 Bcc 0.0077 0.297 0.106 0.099 0.9969 0.0006 -0.0784 Baa -0.2184 -37.390 -13.342 -12.472 0.9990 -0.0001 -0.0451 5 B(11) Bbb -0.2091 -35.806 -12.776 -11.944 0.0001 1.0000 0.0000 Bcc 0.4275 73.196 26.118 24.415 0.0451 0.0000 0.9990 Baa -0.0397 -21.205 -7.566 -7.073 0.9151 0.4014 -0.0377 6 H(1) Bbb 0.0026 1.371 0.489 0.457 0.2366 -0.4590 0.8563 Bcc 0.0372 19.833 7.077 6.616 -0.3264 0.7926 0.5150 Baa -0.0397 -21.205 -7.566 -7.073 0.9151 -0.4014 -0.0377 7 H(1) Bbb 0.0026 1.371 0.489 0.457 0.2366 0.4590 0.8564 Bcc 0.0372 19.834 7.077 6.616 0.3264 0.7926 -0.5150 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -20.2276 -4.7203 -0.0006 0.0004 0.0010 5.3484 Low frequencies --- 237.9199 593.2547 651.1775 Diagonal vibrational polarizability: 3.0191679 2.7849151 2.1011810 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 -- 237.9114 593.2547 651.1775 Red. masses -- 1.0171 1.2615 1.0359 Frc consts -- 0.0339 0.2616 0.2588 IR Inten -- 1.1675 12.4543 2.9370 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.39 0.00 -0.44 0.00 0.11 0.00 0.23 0.00 2 1 0.06 0.22 -0.34 0.24 -0.01 0.15 0.48 0.17 0.02 3 1 -0.06 0.22 0.34 0.24 0.01 0.15 -0.48 0.17 -0.02 4 7 0.00 0.00 0.00 0.06 0.00 -0.03 0.00 -0.04 0.00 5 5 0.00 -0.03 0.00 -0.11 0.00 -0.09 0.00 -0.02 0.00 6 1 0.02 0.15 -0.48 0.16 -0.08 0.52 0.43 0.13 0.10 7 1 -0.02 0.15 0.48 0.16 0.08 0.52 -0.42 0.13 -0.10 4 5 6 A A A Frequencies -- 686.7462 876.4562 1058.3369 Red. masses -- 3.3098 1.3682 1.3257 Frc consts -- 0.9197 0.6192 0.8748 IR Inten -- 9.4262 31.8726 37.5747 Atom AN X Y Z X Y Z X Y Z 1 1 0.66 0.00 -0.09 0.56 0.00 -0.10 0.00 -0.15 0.00 2 1 0.06 0.02 -0.13 -0.32 0.03 -0.19 -0.41 -0.08 -0.01 3 1 0.06 -0.02 -0.13 -0.32 -0.03 -0.19 0.41 -0.08 0.01 4 7 0.27 0.00 0.07 -0.03 0.00 0.09 0.00 0.11 0.00 5 5 -0.36 0.00 -0.02 0.04 0.00 -0.15 0.00 -0.13 0.00 6 1 -0.34 0.05 -0.19 0.06 -0.16 0.39 0.54 0.08 0.07 7 1 -0.34 -0.05 -0.19 0.06 0.16 0.39 -0.54 0.08 -0.07 7 8 9 A A A Frequencies -- 1167.3390 1333.5316 1656.7779 Red. masses -- 1.0884 1.1659 1.0551 Frc consts -- 0.8739 1.2215 1.7064 IR Inten -- 43.2470 49.1437 33.3962 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.00 0.02 0.55 0.00 -0.18 0.00 0.74 0.00 2 1 0.08 0.00 0.03 0.52 0.17 0.16 -0.23 0.08 -0.40 3 1 0.08 0.00 0.03 0.52 -0.17 0.16 0.23 0.08 0.41 4 7 0.02 0.00 -0.03 -0.11 0.00 -0.01 0.00 -0.06 0.00 5 5 0.08 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.60 -0.32 0.13 0.02 0.00 0.02 0.01 0.00 0.00 7 1 -0.60 0.32 0.13 0.02 0.00 0.02 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1664.3418 2548.6381 2645.3769 Red. masses -- 1.0580 1.0412 1.1333 Frc consts -- 1.7267 3.9849 4.6727 IR Inten -- 29.0018 67.4046 191.9693 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.18 -0.40 0.51 0.01 0.00 0.00 0.00 0.01 0.00 3 1 -0.18 0.40 0.51 0.01 0.00 0.00 0.00 0.01 0.00 4 7 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 -0.01 0.05 0.00 -0.03 0.00 0.11 0.00 6 1 0.00 0.00 0.01 -0.26 0.63 0.20 0.26 -0.61 -0.22 7 1 0.00 0.00 0.01 -0.26 -0.63 0.20 -0.26 -0.61 0.22 13 14 15 A A A Frequencies -- 3293.0790 3505.9251 3576.6497 Red. masses -- 1.0551 1.0614 1.0917 Frc consts -- 6.7417 7.6865 8.2284 IR Inten -- 108.9708 38.5512 35.6560 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.00 0.94 0.06 0.00 0.16 0.00 -0.02 0.00 2 1 0.04 -0.11 -0.08 -0.24 0.57 0.31 -0.26 0.57 0.33 3 1 0.04 0.11 -0.08 -0.24 -0.57 0.31 0.26 0.57 -0.33 4 7 -0.02 0.00 -0.06 0.03 0.00 -0.06 0.00 -0.08 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 7 and mass 14.00307 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 30.05150 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 18.66465 89.85251 96.87891 X 0.99942 0.00000 -0.03416 Y 0.00000 1.00000 0.00000 Z 0.03416 0.00000 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.64053 0.96396 0.89404 Rotational constants (GHZ): 96.69300 20.08560 18.62883 Zero-point vibrational energy 152497.2 (Joules/Mol) 36.44771 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 342.30 853.56 936.90 988.07 1261.02 (Kelvin) 1522.71 1679.54 1918.65 2383.73 2394.61 3666.92 3806.10 4738.00 5044.24 5145.99 Zero-point correction= 0.058083 (Hartree/Particle) Thermal correction to Energy= 0.061957 Thermal correction to Enthalpy= 0.062902 Thermal correction to Gibbs Free Energy= 0.034147 Sum of electronic and zero-point Energies= -82.491359 Sum of electronic and thermal Energies= -82.487484 Sum of electronic and thermal Enthalpies= -82.486540 Sum of electronic and thermal Free Energies= -82.515294 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.879 11.868 60.518 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.724 Vibrational 37.101 5.906 3.282 Vibration 1 0.656 1.783 1.818 Vibration 2 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.196463D-15 -15.706720 -36.166060 Total V=0 0.102236D+12 11.009603 25.350547 Vib (Bot) 0.332475D-26 -26.478241 -60.968403 Vib (Bot) 1 0.824957D+00 -0.083569 -0.192424 Vib (Bot) 2 0.253440D+00 -0.596124 -1.372627 Vib (V=0) 0.173014D+01 0.238082 0.548204 Vib (V=0) 1 0.146465D+01 0.165735 0.381618 Vib (V=0) 2 0.106056D+01 0.025537 0.058801 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.647522D+07 6.811255 15.683493 Rotational 0.456285D+04 3.659236 8.425702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000087955 0.000001374 -0.000012237 2 1 0.000008431 -0.000000386 -0.000001827 3 1 0.000004722 -0.000002348 -0.000001909 4 7 -0.000109496 0.000000818 0.000097455 5 5 -0.000051258 -0.000000019 -0.000140903 6 1 0.000030479 0.000045831 0.000031032 7 1 0.000029168 -0.000045270 0.000028389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140903 RMS 0.000053301 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 --- 0.00222 0.01788 0.01892 0.04775 0.07498 Eigenvalues --- 0.07811 0.11165 0.13631 0.13845 0.20311 Eigenvalues --- 0.36119 0.55257 0.57131 0.86237 0.94833 Angle between quadratic step and forces= 43.67 degrees. Linear search not attempted -- first point. TrRot= -0.000130 0.000011 -0.000030 -0.000002 -0.000073 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.90521 0.00009 0.00000 0.00151 0.00124 1.90646 Y1 -0.00085 0.00000 0.00000 0.00040 0.00041 -0.00045 Z1 1.84190 -0.00001 0.00000 -0.00007 0.00004 1.84194 X2 1.97042 0.00001 0.00000 -0.00034 -0.00041 1.97001 Y2 -1.55123 0.00000 0.00000 -0.00003 -0.00003 -1.55126 Z2 -0.85326 0.00000 0.00000 0.00041 0.00052 -0.85273 X3 1.97042 0.00000 0.00000 -0.00035 -0.00041 1.97002 Y3 1.55206 0.00000 0.00000 -0.00034 -0.00033 1.55173 Z3 -0.85183 0.00000 0.00000 -0.00024 -0.00012 -0.85195 X4 1.23442 -0.00011 0.00000 -0.00029 -0.00042 1.23400 Y4 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 Z4 0.01710 0.00010 0.00000 0.00048 0.00054 0.01765 X5 -1.83648 -0.00005 0.00000 -0.00041 -0.00052 -1.83700 Y5 0.00000 0.00000 0.00000 0.00006 0.00008 0.00008 Z5 -0.23967 -0.00014 0.00000 -0.00082 -0.00098 -0.24066 X6 -2.65236 0.00003 0.00000 0.00048 0.00032 -2.65204 Y6 1.99127 0.00005 0.00000 0.00012 0.00014 1.99141 Z6 0.47094 0.00003 0.00000 0.00071 0.00049 0.47143 X7 -2.65224 0.00003 0.00000 0.00036 0.00019 -2.65205 Y7 -1.99133 -0.00005 0.00000 -0.00029 -0.00027 -1.99160 Z7 0.47089 0.00003 0.00000 -0.00027 -0.00049 0.47040 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-2.017255D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|UB3LYP|6-31G(d,p)|B1H5N1(2)|AB6511 |11-Oct-2013|0||# freq ub3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9||NH3BH3 frequency||0,2|H,1.008195,-0.000451,0.974692|H ,1.042702,-0.820878,-0.451524|H,1.042703,0.821317,-0.450767|N,0.653225 ,0.000005,0.00905|B,-0.971821,0.000002,-0.12683|H,-1.403569,1.053733,0 .249211|H,-1.403504,-1.053769,0.249186||Version=EM64W-G09RevD.01|State =2-A|HF=-82.5494419|S2=0.75231|S2-1=0.|S2A=0.750003|RMSD=5.271e-010|RM SF=5.330e-005|ZeroPoint=0.0580831|Thermal=0.0619574|Dipole=2.2055859,0 .0000015,0.2035316|DipoleDeriv=-0.1155576,0.0000546,-0.1720217,0.00015 7,0.2178992,0.0000804,-0.3415332,0.0000592,0.046011,0.1964918,0.044622 2,0.0090417,0.0058986,0.1927633,-0.0079959,-0.0089107,-0.0093413,0.196 3499,0.1964536,-0.0446539,0.0090416,-0.0059306,0.1927418,0.0080016,-0. 0088509,0.0093663,0.1963733,-0.3739623,-0.0000259,0.2065837,-0.0000743 ,-0.2379667,-0.0000544,0.1462888,-0.0000899,0.0348185,0.4275112,0.0000 031,-0.0553022,-0.0000637,0.2582768,-0.0000225,0.0661666,0.0000121,-0. 3298223,-0.1654671,-0.0015379,0.0013318,0.0958464,-0.3118486,-0.051780 3,0.0734096,-0.1304629,-0.0718678,-0.1654697,0.0015377,0.0013251,-0.09 58335,-0.3118658,0.0517712,0.0734298,0.1304564,-0.0718627|Polar=27.463 7533,-0.0004409,23.6397191,0.7792889,-0.0003081,18.9452024|PG=C01 [X(B 1H5N1)]|NImag=0||0.06914892,-0.00004637,0.05681076,0.09671264,-0.00014 313,0.36066717,0.00373163,-0.01169958,-0.00593559,0.09550705,-0.001240 81,0.00245644,0.00142221,-0.11793421,0.31438372,0.01480238,-0.03185059 ,-0.01663972,-0.06676753,0.14387930,0.13931361,0.00373023,0.01170670,- 0.00592648,0.00419271,0.01473337,-0.00872079,0.09551016,0.00122640,0.0 0242831,-0.00140671,-0.01472601,-0.02282338,0.01667313,0.11799385,0.31 464631,0.01480534,0.03186668,-0.01660575,-0.00873448,-0.01670213,0.009 66307,-0.06665621,-0.14371372,0.13904572,-0.06479617,0.00003285,-0.070 29754,-0.09234592,0.10332689,0.06253330,-0.09235514,-0.10338367,0.0624 2902,0.35116382,0.00005333,-0.06358804,0.00013048,0.12672833,-0.296666 02,-0.13114098,-0.12679296,-0.29690270,0.13098660,0.00001963,0.7133641 8,-0.11209327,0.00012895,-0.33478696,0.07449288,-0.13091526,-0.1340608 8,0.07436724,0.13076177,-0.13382205,-0.05626272,0.00002316,0.63444184, -0.01649161,0.00000827,-0.01832542,-0.00668549,0.00149323,-0.00099882, -0.00667909,-0.00149219,-0.00099562,-0.07016105,-0.00000349,0.00252317 ,0.20344790,0.00000864,0.00279048,-0.00000206,0.02026842,0.00134164,0. 00196283,-0.02027899,0.00134178,-0.00196201,0.00000773,-0.05898852,0.0 0000066,-0.00001618,0.41838131,-0.01953240,-0.00000047,0.00526633,0.00 772924,0.00180612,0.00096857,0.00772161,-0.00180445,0.00096328,0.00929 257,0.00000106,-0.03505432,-0.04270449,0.00000250,0.10081606,0.0023369 4,0.00009774,0.00188589,-0.00617328,0.00011888,-0.00070077,0.00177530, 0.00049900,-0.00014806,-0.01575269,0.02111184,0.00848829,-0.05171878,0 .05023758,0.01874881,0.06338486,0.00052123,-0.00044959,0.00082668,-0.0 0144000,0.00155138,0.00034740,0.00119820,-0.00024199,-0.00012936,-0.00 033371,0.00139141,-0.00104817,0.06010592,-0.18243091,-0.05174638,-0.06 605876,0.18970608,0.00265110,-0.00014770,0.00104792,-0.00097662,0.0002 6660,0.00112408,0.00019300,-0.00024272,-0.00036901,-0.00384530,0.00249 616,0.00164235,0.03025215,-0.06636754,-0.03648016,-0.02589283,0.057872 72,0.02858343,0.00234006,-0.00009961,0.00188650,0.00177330,-0.00049736 ,-0.00014776,-0.00617417,-0.00011738,-0.00069998,-0.01575286,-0.021116 69,0.00848442,-0.05171188,-0.05022720,0.01874467,0.00614765,0.00600712 ,-0.00238150,0.06337790,-0.00052243,-0.00044836,-0.00082746,-0.0011969 5,-0.00024377,0.00012890,0.00143984,0.00155167,-0.00034606,0.00033028, 0.00138970,0.00104888,-0.06009557,-0.18243578,0.05174162,-0.00600628,- 0.00952637,0.00612248,0.06605111,0.18971292,0.00265422,0.00014627,0.00 105100,0.00019211,0.00024316,-0.00036873,-0.00097837,-0.00026731,0.001 12474,-0.00384933,-0.00249649,0.00164001,0.03024904,0.06636561,-0.0364 7975,-0.00238132,-0.00612289,0.00445139,-0.02588635,-0.05786835,0.0285 8135||-0.00008795,-0.00000137,0.00001224,-0.00000843,0.00000039,0.0000 0183,-0.00000472,0.00000235,0.00000191,0.00010950,-0.00000082,-0.00009 746,0.00005126,0.00000002,0.00014090,-0.00003048,-0.00004583,-0.000031 03,-0.00002917,0.00004527,-0.00002839|||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 13:49:09 2013.