Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4124. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3 Comp labs\NPA_NH3BH3_FREQ1.chk Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NPA_NH3BH3_Freq1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.93665 0.00006 -0.00003 H 1.24134 -0.68714 -0.94801 H 1.24153 1.16456 -0.12078 N -0.73115 0. -0.00001 H -1.09649 0.38785 -0.86793 H -1.09651 -0.94558 0.09816 H -1.09641 0.55779 0.76985 H 1.24136 -0.47781 1.06889 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 5 0 0.936649 0.000060 -0.000026 2 1 0 1.241338 -0.687135 -0.948010 3 1 0 1.241530 1.164562 -0.120784 4 7 0 -0.731152 0.000003 -0.000006 5 1 0 -1.096491 0.387854 -0.867931 6 1 0 -1.096511 -0.945584 0.098156 7 1 0 -1.096408 0.557792 0.769854 8 1 0 1.241362 -0.477809 1.068886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209854 0.000000 3 H 1.209793 2.028074 0.000000 4 N 1.667801 2.293815 2.293961 0.000000 5 H 2.244393 2.574385 2.574460 1.018428 0.000000 6 H 2.244465 2.574257 3.157069 1.018459 1.646627 7 H 2.244349 3.156890 2.574366 1.018442 1.646578 8 H 1.209868 2.027729 2.027979 2.293828 3.156927 6 7 8 6 H 0.000000 7 H 1.646608 0.000000 8 H 2.574253 2.574307 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4862450 17.5062193 17.5056635 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4419274978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2246892355 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.15D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.00D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.47D-04. 23 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.32D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 124 with 27 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41338 -6.67457 -0.94746 -0.54792 -0.54791 Alpha occ. eigenvalues -- -0.50381 -0.34681 -0.26704 -0.26698 Alpha virt. eigenvalues -- 0.02817 0.10586 0.10586 0.18574 0.22065 Alpha virt. eigenvalues -- 0.22072 0.24965 0.45498 0.45500 0.47857 Alpha virt. eigenvalues -- 0.65287 0.65292 0.66860 0.78883 0.80142 Alpha virt. eigenvalues -- 0.80143 0.88746 0.95658 0.95668 0.99958 Alpha virt. eigenvalues -- 1.18492 1.18495 1.44164 1.54914 1.54922 Alpha virt. eigenvalues -- 1.66099 1.76081 1.76096 2.00519 2.08657 Alpha virt. eigenvalues -- 2.18109 2.18112 2.27053 2.27055 2.29455 Alpha virt. eigenvalues -- 2.44324 2.44349 2.44802 2.69179 2.69198 Alpha virt. eigenvalues -- 2.72449 2.90685 2.90686 3.04067 3.16386 Alpha virt. eigenvalues -- 3.21901 3.21905 3.40195 3.40205 3.63702 Alpha virt. eigenvalues -- 4.11360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582042 0.417369 0.417377 0.182945 -0.017550 -0.017545 2 H 0.417369 0.766737 -0.020020 -0.027579 -0.001443 -0.001440 3 H 0.417377 -0.020020 0.766659 -0.027568 -0.001440 0.003403 4 N 0.182945 -0.027579 -0.027568 6.475623 0.338535 0.338542 5 H -0.017550 -0.001443 -0.001440 0.338535 0.418935 -0.021354 6 H -0.017545 -0.001440 0.003403 0.338542 -0.021354 0.418913 7 H -0.017553 0.003406 -0.001440 0.338533 -0.021357 -0.021354 8 H 0.417364 -0.020050 -0.020032 -0.027575 0.003406 -0.001441 7 8 1 B -0.017553 0.417364 2 H 0.003406 -0.020050 3 H -0.001440 -0.020032 4 N 0.338533 -0.027575 5 H -0.021357 0.003406 6 H -0.021354 -0.001441 7 H 0.418936 -0.001443 8 H -0.001443 0.766764 Mulliken charges: 1 1 B 0.035551 2 H -0.116980 3 H -0.116939 4 N -0.591457 5 H 0.302268 6 H 0.302277 7 H 0.302272 8 H -0.116992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315361 4 N 0.315361 APT charges: 1 1 B 0.527557 2 H -0.235362 3 H -0.235345 4 N -0.363468 5 H 0.180662 6 H 0.180673 7 H 0.180658 8 H -0.235374 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178525 4 N 0.178525 Electronic spatial extent (au): = 117.9202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5642 Y= 0.0004 Z= 0.0000 Tot= 5.5642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1089 YY= -15.5733 ZZ= -15.5742 XY= 0.0005 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3568 YY= 0.1788 ZZ= 0.1779 XY= 0.0005 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3851 YYY= -1.5147 ZZZ= -0.4857 XYY= -8.1062 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1068 YZZ= 1.5159 YYZ= 0.4858 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6803 YYYY= -34.2888 ZZZZ= -34.2868 XXXY= 0.0013 XXXZ= 0.0000 YYYX= 0.7470 YYYZ= -0.0001 ZZZX= 0.2389 ZZZY= -0.0001 XXYY= -23.5150 XXZZ= -23.5160 YYZZ= -11.4291 XXYZ= -0.0003 YYXZ= -0.2393 ZZXY= -0.7458 N-N= 4.044192749781D+01 E-N=-2.729714811714D+02 KE= 8.236798055008D+01 Exact polarizability: 22.944 0.001 24.104 0.000 0.000 24.103 Approx polarizability: 26.331 0.000 31.236 0.001 0.000 31.234 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 --- -11.2042 -0.0008 -0.0004 0.0011 12.2537 14.9711 Low frequencies --- 263.0537 632.9047 638.0070 Diagonal vibrational polarizability: 5.0233508 2.5470030 2.5469988 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 -- 263.0473 632.9045 638.0069 Red. masses -- 1.0078 4.9981 1.0452 Frc consts -- 0.0411 1.1796 0.2507 IR Inten -- 0.0000 14.0013 3.5577 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 0.02 2 1 0.00 0.29 -0.21 0.29 -0.02 -0.02 -0.15 0.10 -0.11 3 1 0.00 0.04 0.36 0.29 0.03 0.00 -0.30 0.06 -0.12 4 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.03 0.04 5 1 0.00 -0.41 -0.18 -0.37 0.00 0.01 0.58 0.11 -0.14 6 1 0.00 0.05 0.45 -0.36 0.00 0.00 -0.38 0.10 -0.17 7 1 0.00 0.36 -0.26 -0.35 0.00 0.00 -0.19 0.13 -0.16 8 1 0.00 -0.33 -0.15 0.28 -0.01 0.03 0.45 0.07 -0.09 4 5 6 A A A Frequencies -- 639.1163 1068.9251 1069.3562 Red. masses -- 1.0453 1.3345 1.3349 Frc consts -- 0.2516 0.8984 0.8994 IR Inten -- 3.5615 40.4880 40.5511 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.02 -0.02 0.00 -0.09 0.10 0.00 0.10 0.09 2 1 0.43 0.10 0.05 -0.13 0.13 -0.10 -0.61 -0.05 -0.01 3 1 -0.35 0.09 0.09 -0.47 0.02 -0.11 0.42 -0.04 -0.12 4 7 0.00 -0.04 -0.03 0.00 0.07 -0.08 0.00 -0.08 -0.07 5 1 -0.11 0.18 0.11 -0.43 -0.06 0.04 -0.14 0.10 0.07 6 1 -0.44 0.15 0.12 0.33 -0.04 0.09 -0.30 0.06 0.09 7 1 0.55 0.15 0.09 0.09 -0.09 0.08 0.44 0.06 0.04 8 1 -0.09 0.13 0.08 0.60 0.06 -0.01 0.19 -0.14 -0.08 7 8 9 A A A Frequencies -- 1196.4961 1203.3837 1203.7875 Red. masses -- 1.1452 1.0608 1.0606 Frc consts -- 0.9660 0.9051 0.9055 IR Inten -- 108.8152 3.5055 3.4523 Atom AN X Y Z X Y Z X Y Z 1 5 -0.11 0.00 0.00 0.00 -0.02 -0.07 0.00 0.07 -0.02 2 1 0.54 0.10 0.14 -0.28 -0.25 0.02 0.08 -0.56 0.45 3 1 0.55 -0.17 0.03 0.06 0.05 0.73 -0.27 0.15 0.16 4 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 5 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 6 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 7 1 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 8 1 0.55 0.08 -0.16 0.20 0.51 0.12 0.19 -0.46 -0.31 10 11 12 A A A Frequencies -- 1328.9053 1675.9191 1676.0195 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2269 1.7468 1.7469 IR Inten -- 113.8437 27.5765 27.5473 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 4 7 0.11 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 5 1 -0.53 -0.09 0.19 0.27 0.29 -0.02 -0.10 0.62 0.33 6 1 -0.53 0.21 -0.02 -0.05 0.10 0.73 0.28 -0.13 0.14 7 1 -0.53 -0.12 -0.17 -0.22 -0.45 0.19 -0.18 0.41 -0.41 8 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 13 14 15 A A A Frequencies -- 2471.5735 2531.4023 2532.0333 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6777 4.2195 4.2217 IR Inten -- 67.2072 231.3166 231.2555 Atom AN X Y Z X Y Z X Y Z 1 5 -0.04 0.00 0.00 0.00 -0.01 0.10 0.00 0.10 0.01 2 1 0.15 -0.33 -0.45 0.17 -0.36 -0.49 0.14 -0.28 -0.41 3 1 0.15 0.55 -0.06 0.04 0.13 0.00 -0.21 -0.77 0.08 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 8 1 0.15 -0.23 0.51 -0.20 0.30 -0.67 0.07 -0.10 0.25 16 17 18 A A A Frequencies -- 3464.2322 3581.1207 3581.2744 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2616 8.2517 8.2526 IR Inten -- 2.5171 27.9688 27.9658 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 7 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.08 5 1 0.18 -0.22 0.50 0.13 -0.13 0.32 -0.25 0.28 -0.62 6 1 0.18 0.55 -0.06 -0.28 -0.76 0.08 0.02 0.04 0.01 7 1 0.18 -0.32 -0.44 0.15 -0.23 -0.35 0.24 -0.38 -0.51 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 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 -- 24.55890 103.09143 103.09470 X 1.00000 -0.00001 0.00001 Y 0.00001 1.00000 -0.00020 Z -0.00001 0.00020 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52678 0.84017 0.84014 Rotational constants (GHZ): 73.48624 17.50622 17.50566 Zero-point vibrational energy 183970.7 (Joules/Mol) 43.97006 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.47 910.61 917.95 919.54 1537.94 (Kelvin) 1538.56 1721.49 1731.40 1731.98 1912.00 2411.27 2411.42 3556.04 3642.12 3643.03 4984.25 5152.43 5152.65 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073916 Thermal correction to Enthalpy= 0.074860 Thermal correction to Gibbs Free Energy= 0.046569 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150774 Sum of electronic and thermal Enthalpies= -83.149830 Sum of electronic and thermal Free Energies= -83.178120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 59.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.605 6.052 3.114 Vibration 1 0.670 1.741 1.641 Q Log10(Q) Ln(Q) Total Bot 0.379927D-21 -21.420300 -49.322063 Total V=0 0.645563D+11 10.809939 24.890803 Vib (Bot) 0.965554D-32 -32.015224 -73.717777 Vib (Bot) 1 0.737279D+00 -0.132368 -0.304789 Vib (V=0) 0.164065D+01 0.215015 0.495090 Vib (V=0) 1 0.139083D+01 0.143274 0.329902 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578336D+04 3.762180 8.662740 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000007943 -0.000061909 0.000028242 2 1 0.000008943 0.000039743 0.000012384 3 1 -0.000006641 -0.000020120 -0.000007621 4 7 0.000019040 0.000000596 0.000003564 5 1 -0.000011989 0.000010451 -0.000020251 6 1 0.000012613 -0.000002564 -0.000002449 7 1 -0.000015893 0.000004565 0.000016382 8 1 0.000001871 0.000029238 -0.000030250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061909 RMS 0.000020955 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 --- 0.00264 0.01753 0.01759 0.04250 0.05832 Eigenvalues --- 0.05836 0.08906 0.08907 0.12358 0.14019 Eigenvalues --- 0.14021 0.19819 0.30457 0.50841 0.50874 Eigenvalues --- 0.61224 0.94779 0.94793 Angle between quadratic step and forces= 70.94 degrees. Linear search not attempted -- first point. TrRot= -0.000014 -0.000018 0.000020 -0.000006 -0.000002 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.77001 -0.00001 0.00000 -0.00010 -0.00011 1.76990 Y1 0.00011 -0.00006 0.00000 -0.00021 -0.00025 -0.00014 Z1 -0.00005 0.00003 0.00000 0.00009 0.00012 0.00007 X2 2.34579 0.00001 0.00000 0.00014 0.00011 2.34590 Y2 -1.29850 0.00004 0.00000 -0.00012 -0.00017 -1.29867 Z2 -1.79148 0.00001 0.00000 0.00026 0.00029 -1.79119 X3 2.34615 -0.00001 0.00000 -0.00007 -0.00005 2.34610 Y3 2.20070 -0.00002 0.00000 -0.00037 -0.00041 2.20029 Z3 -0.22825 -0.00001 0.00000 -0.00071 -0.00068 -0.22893 X4 -1.38168 0.00002 0.00000 0.00001 -0.00001 -1.38168 Y4 0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 Z4 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00004 X5 -2.07207 -0.00001 0.00000 0.00004 0.00004 -2.07202 Y5 0.73294 0.00001 0.00000 0.00068 0.00069 0.73363 Z5 -1.64015 -0.00002 0.00000 0.00023 0.00024 -1.63991 X6 -2.07211 0.00001 0.00000 0.00010 0.00006 -2.07204 Y6 -1.78689 0.00000 0.00000 -0.00004 -0.00004 -1.78693 Z6 0.18549 0.00000 0.00000 -0.00070 -0.00069 0.18480 X7 -2.07191 -0.00002 0.00000 -0.00020 -0.00021 -2.07212 Y7 1.05407 0.00000 0.00000 -0.00053 -0.00052 1.05355 Z7 1.45481 0.00002 0.00000 0.00043 0.00044 1.45526 X8 2.34583 0.00000 0.00000 0.00018 0.00015 2.34599 Y8 -0.90293 0.00003 0.00000 0.00068 0.00064 -0.90229 Z8 2.01990 -0.00003 0.00000 0.00020 0.00023 2.02013 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-2.779614D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP45|Freq|RB3LYP|6-31G(d,p)|B1H6N1|NPA11|0 9-Oct-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NPA_NH 3BH3_Freq1||0,1|B,0.936649,0.00006,-0.000026|H,1.241338,-0.687135,-0.9 4801|H,1.24153,1.164562,-0.120784|N,-0.731152,0.000003,-0.000006|H,-1. 096491,0.387854,-0.867931|H,-1.096511,-0.945584,0.098156|H,-1.096408,0 .557792,0.769854|H,1.241362,-0.477809,1.068886||Version=EM64W-G09RevD. 01|HF=-83.2246892|RMSD=6.184e-009|RMSF=2.096e-005|ZeroPoint=0.0700707| Thermal=0.0739155|Dipole=-2.189124,0.0001619,0.0000041|DipoleDeriv=0.7 836604,0.000107,0.,0.0000449,0.3995423,0.0000236,-0.0000184,0.000035,0 .3994678,-0.1963893,-0.0081907,-0.0112749,0.0516432,-0.208074,-0.14287 34,0.0712821,-0.1428185,-0.301623,-0.1964545,0.0137985,-0.0014619,-0.0 875764,-0.4018325,0.0308386,0.0090686,0.0308392,-0.1077488,-0.6930073, -0.0000632,0.0000283,-0.0000315,-0.1987258,-0.0000213,0.0000227,-0.000 0188,-0.198672,0.1661703,0.0246693,-0.0552374,0.0151904,0.1985138,0.01 18644,-0.0339828,0.0118548,0.1773032,0.1661998,-0.0601427,0.0062128,-0 .0370283,0.1723348,0.0032703,0.0038415,0.0032811,0.2034853,0.1661942,0 .0355126,0.0489815,0.0218389,0.1928587,-0.0151362,0.0301492,-0.0151485 ,0.1829198,-0.1963735,-0.0056907,0.0127518,0.0359187,-0.1546173,0.1120 341,-0.0803631,0.1119756,-0.3551323|Polar=22.9443036,0.0006205,24.1041 908,0.0003185,-0.0002334,24.1033688|PG=C01 [X(B1H6N1)]|NImag=0||0.1971 8239,0.00008696,0.39568174,0.00000003,-0.00001208,0.39539702,-0.041979 39,0.01934806,0.02669166,0.05025078,0.02428322,-0.09085738,-0.07507162 ,-0.02818241,0.09262654,0.03351380,-0.07505330,-0.13996763,-0.03889382 ,0.08445515,0.14792280,-0.04202798,-0.03291429,0.00339237,0.00436290,0 .00544530,-0.00110190,0.05027001,-0.04125101,-0.19278672,0.01620112,-0 .00282392,-0.00956236,0.00028972,0.04786459,0.20730602,0.00423289,0.01 619901,-0.03808197,-0.00479861,-0.01511524,0.00371017,-0.00494204,-0.0 1823470,0.03328652,-0.05671705,-0.00004281,-0.00001193,-0.01414176,0.0 0091670,0.00126617,-0.01412816,-0.00154780,0.00018167,0.35745986,-0.00 003974,-0.05338336,0.00000535,0.01495897,0.00040321,-0.00003132,-0.025 33505,0.00037740,0.00001546,0.00005835,0.71411113,-0.00000923,0.000003 89,-0.05338009,0.02065039,-0.00003207,0.00038800,0.00262509,0.00000245 ,0.00042133,0.00008236,0.00001700,0.71424844,-0.00489305,0.00948216,-0 .02124592,0.00191039,-0.00004359,0.00113840,0.00193083,-0.00081599,0.0 0079936,-0.08602591,0.05726981,-0.12807251,0.08761627,0.00110393,0.000 93431,-0.00045691,-0.00026267,-0.00051772,-0.00031284,-0.00027665,-0.0 0052344,-0.00014758,0.04566761,-0.11604364,0.11679294,-0.05243534,0.11 634876,-0.00245946,-0.00046755,0.00176840,0.00060015,-0.00014519,-0.00 011075,0.00060063,-0.00030576,-0.00011006,-0.10215353,0.11678568,-0.32 527883,0.11727366,-0.12809901,0.34581563,-0.00483526,-0.02311680,0.002 40968,0.00191739,0.00109410,0.00030927,-0.00668017,0.00131200,-0.00013 644,-0.08620151,-0.13958878,0.01445159,0.00307611,0.01578990,-0.001283 02,0.08775052,-0.00267924,0.00195409,-0.00013002,0.00065475,-0.0000141 2,0.00001404,0.00002946,0.00164607,-0.00008470,-0.11131600,-0.37402936 ,0.03217128,-0.00614026,-0.01143563,-0.00139324,0.12778517,0.39929851, 0.00028991,-0.00012497,0.00073970,-0.00005918,-0.00014857,-0.00062113, -0.00000343,-0.00008532,0.00082705,0.01150034,0.03215989,-0.06723620,0 .01460673,0.03337983,-0.00095256,-0.01322794,-0.03529111,0.06282818,-0 .00487281,0.01366328,0.01884507,-0.00668445,-0.00077180,-0.00106517,0. 00191723,-0.00096480,-0.00061831,-0.08608050,0.08227610,0.11355594,0.0 0306778,-0.00957644,-0.01260253,0.00305832,-0.00899359,-0.01303120,0.0 8767443,0.00157573,0.00115863,0.00058614,-0.00001523,0.00110775,0.0003 9665,-0.00038737,-0.00041457,0.00020631,0.06562854,-0.17185334,-0.1489 8055,-0.00678002,0.01027947,0.01393712,0.01571010,-0.01740733,-0.02991 180,-0.07534671,0.17753676,0.00218543,0.00058616,0.00154349,-0.0000213 8,0.00039635,0.00136664,-0.00053181,0.00037701,-0.00021732,0.09056528, -0.14896699,-0.26953828,0.01429828,-0.02084481,-0.02264748,-0.00198755 ,0.00485703,0.00503590,-0.10397583,0.16338660,0.28467997,-0.04185685,0 .01349345,-0.03008097,0.00436413,-0.00274153,0.00483325,0.00435533,-0. 00177305,0.00528147,-0.01416497,0.01040034,-0.02328363,-0.00668241,-0. 00001034,0.00002409,0.00191459,0.00065971,-0.00007524,0.00192000,-0.00 038505,-0.00053242,0.05015018,0.01692015,-0.06270132,0.05887802,-0.003 67755,0.00681409,-0.00975810,0.00557401,-0.00604241,0.01716143,0.00063 542,0.00041796,0.00002506,-0.00053677,0.00095789,-0.00031203,0.0010143 1,-0.00001223,0.00002205,-0.00028604,-0.00040736,0.00020864,-0.0196435 3,0.06097336,-0.03775337,0.05886885,-0.16801891,-0.00416921,0.00566118 ,-0.01268809,-0.00003892,0.00175549,0.00016430,-0.00143036,0.00001493, 0.00037564,0.00120198,-0.00031161,0.00151565,-0.00053559,-0.00014328,- 0.00062094,-0.00110798,0.00037952,-0.00022292,0.04383345,-0.06622508,0 .17949528||0.00000794,0.00006191,-0.00002824,-0.00000894,-0.00003974,- 0.00001238,0.00000664,0.00002012,0.00000762,-0.00001904,-0.00000060,-0 .00000356,0.00001199,-0.00001045,0.00002025,-0.00001261,0.00000256,0.0 0000245,0.00001589,-0.00000457,-0.00001638,-0.00000187,-0.00002924,0.0 0003025|||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 09 18:48:39 2013.