Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5116. 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-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 1\day 4\MH_nh3bh3_f req.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; ---------------- nh3bh3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73146 H 0. 0.95066 1.09679 H -0.8233 -0.47533 1.09679 B 0. 0. -0.93712 H -1.01384 0.58534 -1.24166 H 1.01384 0.58534 -1.24166 H 0.8233 -0.47533 1.09679 H 0. -1.17068 -1.24166 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 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823296 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.823296 -0.475330 1.096794 8 1 0 0.000000 -1.170680 -1.241658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018444 1.646592 0.000000 4 B 1.668573 2.245117 2.245118 0.000000 5 H 2.294268 2.574818 2.574818 1.209643 0.000000 6 H 2.294268 2.574818 3.157284 1.209643 2.027678 7 H 1.018444 1.646592 1.646592 2.245118 3.157284 8 H 2.294268 3.157284 2.574818 1.209643 2.027677 6 7 8 6 H 0.000000 7 H 2.574818 0.000000 8 H 2.027677 2.574818 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 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 0.000000 0.000000 0.731455 2 1 0 0.000000 0.950660 1.096794 3 1 0 -0.823296 -0.475330 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.013839 0.585340 -1.241658 6 1 0 1.013839 0.585340 -1.241658 7 1 0 0.823296 -0.475330 1.096794 8 1 0 0.000000 -1.170680 -1.241658 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976059 17.4942236 17.4942236 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4356925878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246889707 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=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 symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.32D-06 6.94D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.72D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.22D-12 7.36D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.32D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66066 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69207 2.69207 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476088 0.338528 0.338528 0.182710 -0.027544 -0.027544 2 H 0.338528 0.418922 -0.021356 -0.017515 -0.001436 -0.001436 3 H 0.338528 -0.021356 0.418922 -0.017515 -0.001436 0.003397 4 B 0.182710 -0.017515 -0.017515 3.581955 0.417398 0.417398 5 H -0.027544 -0.001436 -0.001436 0.417398 0.766612 -0.020048 6 H -0.027544 -0.001436 0.003397 0.417398 -0.020048 0.766612 7 H 0.338528 -0.021356 -0.021356 -0.017515 0.003397 -0.001436 8 H -0.027544 0.003397 -0.001436 0.417398 -0.020048 -0.020048 7 8 1 N 0.338528 -0.027544 2 H -0.021356 0.003397 3 H -0.021356 -0.001436 4 B -0.017515 0.417398 5 H 0.003397 -0.020048 6 H -0.001436 -0.020048 7 H 0.418922 -0.001436 8 H -0.001436 0.766612 Mulliken charges: 1 1 N -0.591749 2 H 0.302251 3 H 0.302251 4 B 0.035685 5 H -0.116896 6 H -0.116896 7 H 0.302251 8 H -0.116896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315004 4 B -0.315004 APT charges: 1 1 N -0.363774 2 H 0.180651 3 H 0.180651 4 B 0.527731 5 H -0.235304 6 H -0.235304 7 H 0.180651 8 H -0.235302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178178 4 B -0.178180 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5908 ZZZ= 18.3851 XYY= 0.0000 XXY= -1.5908 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2799 YYYY= -34.2799 ZZZZ= -106.7296 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7842 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= -0.7842 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043569258775D+01 E-N=-2.729595640303D+02 KE= 8.236793695212D+01 Symmetry A' KE= 7.822506698784D+01 Symmetry A" KE= 4.142869964281D+00 Exact polarizability: 24.100 0.000 24.100 0.000 0.000 22.948 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.336 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 --- -19.5751 -0.0292 -0.0057 0.0119 9.2470 9.2994 Low frequencies --- 262.3355 631.2214 637.8589 Diagonal vibrational polarizability: 2.5462712 2.5462616 5.0441189 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 A2 A1 E Frequencies -- 262.3353 631.2214 637.8589 Red. masses -- 1.0078 5.0091 1.0452 Frc consts -- 0.0409 1.1759 0.2505 IR Inten -- 0.0000 14.1459 3.5614 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 0.05 -0.01 0.00 2 1 0.45 0.00 0.00 0.00 0.00 0.36 -0.21 0.04 -0.13 3 1 -0.22 0.39 0.00 0.00 0.00 0.36 -0.18 0.06 -0.43 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.03 -0.01 0.00 5 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 -0.11 0.01 0.44 6 1 -0.18 0.32 0.00 0.03 0.02 -0.29 -0.12 0.05 -0.34 7 1 -0.22 -0.39 0.00 0.00 0.00 0.36 -0.18 0.03 0.56 8 1 0.36 0.00 0.00 0.00 -0.03 -0.29 -0.15 0.02 -0.10 4 5 6 E E E Frequencies -- 637.8605 1068.6422 1068.6435 Red. masses -- 1.0452 1.3342 1.3342 Frc consts -- 0.2505 0.8977 0.8977 IR Inten -- 3.5624 40.4727 40.4712 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.05 0.00 0.10 -0.02 0.00 0.02 0.10 0.00 2 1 -0.05 -0.17 0.57 -0.12 0.02 -0.10 -0.03 -0.07 0.43 3 1 -0.02 -0.19 -0.40 -0.09 0.05 -0.32 0.01 -0.10 -0.31 4 5 0.01 0.03 0.00 -0.13 0.03 0.00 -0.03 -0.13 0.00 5 1 -0.05 -0.14 -0.13 0.06 0.02 -0.60 0.07 0.15 0.18 6 1 -0.01 -0.13 -0.31 0.08 -0.09 0.46 -0.04 0.12 0.43 7 1 -0.06 -0.20 -0.17 -0.08 0.00 0.43 -0.04 -0.12 -0.13 8 1 -0.03 -0.10 0.45 0.16 -0.01 0.15 0.04 0.04 -0.61 7 8 9 A1 E E Frequencies -- 1195.8543 1203.4397 1203.4405 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9646 0.9052 0.9052 IR Inten -- 109.1583 3.4834 3.4837 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 4 5 0.00 0.00 0.11 -0.07 0.02 0.00 -0.02 -0.07 0.00 5 1 0.15 -0.09 -0.55 0.00 0.25 0.27 0.39 0.61 -0.08 6 1 -0.15 -0.09 -0.55 0.17 -0.50 -0.20 -0.35 0.43 -0.19 7 1 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.01 0.01 8 1 0.00 0.17 -0.55 0.73 0.03 -0.07 0.17 -0.13 0.27 10 11 12 A1 E E Frequencies -- 1328.3409 1676.0032 1676.0032 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2258 1.7470 1.7470 IR Inten -- 113.6650 27.5672 27.5668 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.01 0.00 0.01 0.06 0.00 2 1 0.00 0.21 -0.53 0.74 0.02 -0.04 -0.10 0.15 -0.28 3 1 -0.18 -0.11 -0.53 0.13 -0.46 -0.23 0.37 -0.47 0.17 4 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 7 1 0.18 -0.11 -0.53 0.02 0.31 0.26 -0.40 -0.57 0.11 8 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 13 14 15 A1 E E Frequencies -- 2472.7306 2533.0114 2533.0134 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2250 4.2250 IR Inten -- 67.0928 231.1418 231.1336 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 4 5 0.00 0.00 0.04 0.10 -0.02 0.00 0.02 0.10 0.00 5 1 -0.48 0.28 -0.15 -0.64 0.38 -0.20 0.21 -0.11 0.07 6 1 0.48 0.28 -0.15 -0.50 -0.30 0.16 -0.46 -0.25 0.14 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.56 -0.15 0.01 0.17 0.05 0.00 -0.76 -0.21 16 17 18 A1 E E Frequencies -- 3464.4289 3581.5431 3581.5431 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2624 8.2538 8.2538 IR Inten -- 2.5294 27.9599 27.9604 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 -0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 0.18 0.00 0.76 0.28 0.02 -0.01 0.00 3 1 -0.47 -0.27 0.18 0.33 0.18 -0.14 -0.57 -0.34 0.25 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 -0.56 0.34 -0.24 8 1 0.00 0.00 0.00 0.00 0.01 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 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55510 103.16212 103.16212 X 0.00000 -0.60101 0.79924 Y 0.00000 0.79924 0.60101 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52732 0.83959 0.83959 Rotational constants (GHZ): 73.49761 17.49422 17.49422 Zero-point vibrational energy 183961.2 (Joules/Mol) 43.96779 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.44 908.19 917.74 917.74 1537.54 (Kelvin) 1537.54 1720.57 1731.48 1731.48 1911.18 2411.39 2411.39 3557.70 3644.43 3644.44 4984.53 5153.04 5153.04 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.047600 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150774 Sum of electronic and thermal Enthalpies= -83.149830 Sum of electronic and thermal Free Energies= -83.177089 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.023 57.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.605 6.062 3.124 Vibration 1 0.670 1.742 1.646 Q Log10(Q) Ln(Q) Total Bot 0.127474D-21 -21.894577 -50.414126 Total V=0 0.215772D+11 10.333996 23.794905 Vib (Bot) 0.971323D-32 -32.012636 -73.711820 Vib (Bot) 1 0.739541D+00 -0.131037 -0.301725 Vib (V=0) 0.164413D+01 0.215936 0.497212 Vib (V=0) 1 0.139270D+01 0.143859 0.331248 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192893D+04 3.285316 7.564720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000158165 2 1 0.000000000 0.000016240 -0.000001900 3 1 -0.000014064 -0.000008120 -0.000001900 4 5 0.000000000 0.000000000 0.000208606 5 1 -0.000036200 0.000020900 -0.000014914 6 1 0.000036200 0.000020900 -0.000014914 7 1 0.000014064 -0.000008120 -0.000001900 8 1 0.000000000 -0.000041800 -0.000014914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208606 RMS 0.000055992 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 --- 0.00262 0.01752 0.01752 0.04242 0.05831 Eigenvalues --- 0.05831 0.08902 0.08902 0.12344 0.14020 Eigenvalues --- 0.14020 0.19785 0.30427 0.50902 0.50902 Eigenvalues --- 0.61197 0.94802 0.94802 Angle between quadratic step and forces= 47.36 degrees. ClnCor: largest displacement from symmetrization is 6.05D-09 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 8. TrRot= 0.000000 0.000000 0.000030 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.38225 -0.00016 0.00000 -0.00062 -0.00059 1.38166 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.79649 0.00002 0.00000 0.00003 0.00003 1.79652 Z2 2.07264 0.00000 0.00000 -0.00057 -0.00053 2.07211 X3 -1.55580 -0.00001 0.00000 -0.00003 -0.00003 -1.55583 Y3 -0.89824 -0.00001 0.00000 -0.00002 -0.00002 -0.89826 Z3 2.07264 0.00000 0.00000 -0.00057 -0.00053 2.07211 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.77090 0.00021 0.00000 0.00102 0.00105 -1.76984 X5 -1.91588 -0.00004 0.00000 -0.00006 -0.00006 -1.91594 Y5 1.10613 0.00002 0.00000 0.00004 0.00004 1.10617 Z5 -2.34639 -0.00001 0.00000 0.00035 0.00038 -2.34601 X6 1.91588 0.00004 0.00000 0.00006 0.00006 1.91594 Y6 1.10613 0.00002 0.00000 0.00004 0.00004 1.10617 Z6 -2.34639 -0.00001 0.00000 0.00035 0.00038 -2.34601 X7 1.55580 0.00001 0.00000 0.00003 0.00003 1.55583 Y7 -0.89824 -0.00001 0.00000 -0.00002 -0.00002 -0.89826 Z7 2.07264 0.00000 0.00000 -0.00057 -0.00053 2.07211 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.21227 -0.00004 0.00000 -0.00007 -0.00007 -2.21234 Z8 -2.34639 -0.00001 0.00000 0.00035 0.00038 -2.34601 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.547862D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MH4412|04 -Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine||nh3bh3 frequency||0,1|N,0.,0.,0.731455|H,0.,0.95066,1.096794 |H,-0.8232957104,-0.47533,1.096794|B,0.,0.,-0.937118|H,-1.0138389049,0 .5853401647,-1.241658|H,1.0138389049,0.5853401647,-1.241658|H,0.823295 7104,-0.47533,1.096794|H,0.,-1.1706803293,-1.241658||Version=EM64W-G09 RevD.01|State=1-A1|HF=-83.224689|RMSD=3.918e-009|RMSF=5.599e-005|ZeroP oint=0.0700671|Thermal=0.0739146|Dipole=0.,0.,2.1885368|DipoleDeriv=-0 .1988262,0.,0.,0.,-0.1988293,-0.0000019,0.,0.0000022,-0.6936655,0.2037 994,0.,0.,0.,0.171954,-0.0371602,0.,-0.0605158,0.1661984,0.1799154,-0. 0137897,0.0321825,-0.0137894,0.1958377,0.0185807,0.0524054,0.030258,0. 1661985,0.3993852,0.,0.,0.,0.3993745,-0.0000015,0.,-0.000001,0.7844326 ,-0.3298563,0.1301156,-0.0761584,0.1301184,-0.1796024,0.0439716,0.0120 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1650,0.,0.,-0.00016004,0.00018153,-0.00071195,-0.03638667,-0.00000007, 0.00000008,0.00204599,0.01633719,0.00506226,0.00204600,-0.01633713,-0. 00506227,-0.00016004,-0.00018151,0.00071193,0.03137394,-0.00000001,0.0 0037858,-0.00155881,0.,0.00165056,0.00131767,0.00034864,-0.00047290,-0 .00089673,-0.00000013,-0.19462805,-0.04143904,0.00091444,-0.00791421,- 0.00230523,-0.00091432,-0.00791413,-0.00230522,-0.00034863,-0.00047290 ,-0.00089673,0.00000001,0.20937296,0.00000003,-0.02547947,-0.01415323, 0.,0.00002971,-0.00667994,-0.00056579,-0.00033074,0.00191972,0.,-0.033 04620,-0.04190407,0.00053477,0.00553667,0.00436459,-0.00053475,0.00553 666,0.00436452,0.00056579,-0.00033074,0.00191971,-0.00000007,0.0480842 4,0.05016866||0.,0.,0.00015816,0.,-0.00001624,0.00000190,0.00001406,0. 00000812,0.00000190,0.,0.,-0.00020861,0.00003620,-0.00002090,0.0000149 1,-0.00003620,-0.00002090,0.00001491,-0.00001406,0.00000812,0.00000190 ,0.,0.00004180,0.00001491|||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 04 10:39:05 2015.