Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5332. 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 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pg1716\Labs\Year 2\Comp\Inorganic\NH3BH3\NH3BH3_Gobbet t_V4.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=connectivity ----------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- NH3BH3 Optimisation and Freq ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17102 -1.24166 H 1.01413 -0.58551 -1.24166 H -1.01413 -0.58551 -1.24166 H 0. -0.95078 1.09673 H 0.8234 0.47539 1.09673 H -0.8234 0.47539 1.09673 N 0. 0. 0.73127 B 0. 0. -0.93681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 estimate D2E/DX2 ! ! R2 R(2,8) 1.21 estimate D2E/DX2 ! ! R3 R(3,8) 1.21 estimate D2E/DX2 ! ! R4 R(4,7) 1.0186 estimate D2E/DX2 ! ! R5 R(5,7) 1.0186 estimate D2E/DX2 ! ! R6 R(6,7) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(4,7,5) 107.8729 estimate D2E/DX2 ! ! A2 A(4,7,6) 107.8729 estimate D2E/DX2 ! ! A3 A(4,7,8) 111.0258 estimate D2E/DX2 ! ! A4 A(5,7,6) 107.8729 estimate D2E/DX2 ! ! A5 A(5,7,8) 111.0258 estimate D2E/DX2 ! ! A6 A(6,7,8) 111.0258 estimate D2E/DX2 ! ! A7 A(1,8,2) 113.8784 estimate D2E/DX2 ! ! A8 A(1,8,3) 113.8784 estimate D2E/DX2 ! ! A9 A(1,8,7) 104.5918 estimate D2E/DX2 ! ! A10 A(2,8,3) 113.8784 estimate D2E/DX2 ! ! A11 A(2,8,7) 104.5918 estimate D2E/DX2 ! ! A12 A(3,8,7) 104.5918 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 180.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 180.0 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 180.0 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171016 -1.241661 2 1 0 1.014130 -0.585508 -1.241661 3 1 0 -1.014130 -0.585508 -1.241661 4 1 0 0.000000 -0.950777 1.096727 5 1 0 0.823397 0.475388 1.096727 6 1 0 -0.823397 0.475388 1.096727 7 7 0 0.000000 0.000000 0.731266 8 5 0 0.000000 0.000000 -0.936813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028260 0.000000 3 H 2.028260 2.028260 0.000000 4 H 3.157540 2.574866 2.574866 0.000000 5 H 2.574866 2.574866 3.157540 1.646793 0.000000 6 H 2.574866 3.157540 2.574866 1.646793 1.646793 7 N 2.294280 2.294280 2.294280 1.018596 1.018596 8 B 1.210046 1.210046 1.210046 2.244829 2.244829 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244829 1.668079 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 1 0 0.000000 -1.171016 -1.241661 2 1 0 -1.014130 0.585508 -1.241661 3 1 0 1.014130 0.585508 -1.241661 4 1 0 0.000000 0.950777 1.096727 5 1 0 -0.823397 -0.475388 1.096727 6 1 0 0.823397 -0.475388 1.096727 7 7 0 0.000000 0.000000 0.731266 8 5 0 0.000000 0.000000 -0.936813 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4650424 17.4997061 17.4997061 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 40.4351892942 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Labs\Year 2\Comp\Inorganic\NH3BH3\NH3BH3_Gobbett_V4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.164590 0.687681 -0.164606 0.687684 Ang= 198.95 deg. Initial guess 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) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -83.2246901343 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0104 ********************************************************************** 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 -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34680 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88739 0.95655 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18497 1.44149 1.54905 1.54905 Alpha virt. eigenvalues -- 1.66071 1.76065 1.76065 2.00513 2.08656 Alpha virt. eigenvalues -- 2.18090 2.18090 2.27034 2.27034 2.29437 Alpha virt. eigenvalues -- 2.44313 2.44313 2.44789 2.69149 2.69149 Alpha virt. eigenvalues -- 2.72439 2.90647 2.90647 3.04019 3.16344 Alpha virt. eigenvalues -- 3.21874 3.21874 3.40168 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766745 -0.020037 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766745 -0.020037 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020037 0.766745 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418959 -0.021355 -0.021355 5 H -0.001439 -0.001439 0.003400 -0.021355 0.418959 -0.021355 6 H -0.001439 0.003400 -0.001439 -0.021355 -0.021355 0.418959 7 N -0.027552 -0.027552 -0.027552 0.338487 0.338487 0.338487 8 B 0.417339 0.417339 0.417339 -0.017536 -0.017536 -0.017536 7 8 1 H -0.027552 0.417339 2 H -0.027552 0.417339 3 H -0.027552 0.417339 4 H 0.338487 -0.017536 5 H 0.338487 -0.017536 6 H 0.338487 -0.017536 7 N 6.475947 0.182850 8 B 0.182850 3.582031 Mulliken charges: 1 1 H -0.116980 2 H -0.116980 3 H -0.116980 4 H 0.302277 5 H 0.302277 6 H 0.302277 7 N -0.591602 8 B 0.035710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315229 8 B -0.315229 Electronic spatial extent (au): = 117.9512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5750 YY= -15.5750 ZZ= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1780 YY= 0.1780 ZZ= -0.3559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5920 ZZZ= 18.3917 XYY= 0.0000 XXY= -1.5920 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2968 YYYY= -34.2968 ZZZZ= -106.7198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7842 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4323 XXZZ= -23.5231 YYZZ= -23.5231 XXYZ= -0.7842 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043518929422D+01 E-N=-2.729569980819D+02 KE= 8.236642552081D+01 Symmetry A' KE= 7.822413773850D+01 Symmetry A" KE= 4.142287782310D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000117963 0.000036386 2 1 -0.000102159 0.000058982 0.000036386 3 1 0.000102159 0.000058982 0.000036386 4 1 0.000000000 0.000101000 -0.000049602 5 1 -0.000087469 -0.000050500 -0.000049602 6 1 0.000087469 -0.000050500 -0.000049602 7 7 0.000000000 0.000000000 0.000066600 8 5 0.000000000 0.000000000 -0.000026951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117963 RMS 0.000060850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123325 RMS 0.000056973 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19629 0.23946 0.23946 0.23946 Eigenvalues --- 0.44563 0.44563 0.44563 RFO step: Lambda=-3.14656130D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026358 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.87D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28666 -0.00012 0.00000 -0.00052 -0.00052 2.28614 R2 2.28666 -0.00012 0.00000 -0.00052 -0.00052 2.28614 R3 2.28666 -0.00012 0.00000 -0.00052 -0.00052 2.28614 R4 1.92487 -0.00011 0.00000 -0.00025 -0.00025 1.92462 R5 1.92487 -0.00011 0.00000 -0.00025 -0.00025 1.92462 R6 1.92487 -0.00011 0.00000 -0.00025 -0.00025 1.92462 R7 3.15221 -0.00008 0.00000 -0.00042 -0.00042 3.15179 A1 1.88274 0.00001 0.00000 0.00006 0.00006 1.88280 A2 1.88274 0.00001 0.00000 0.00006 0.00006 1.88280 A3 1.93777 -0.00001 0.00000 -0.00006 -0.00006 1.93771 A4 1.88274 0.00001 0.00000 0.00006 0.00006 1.88280 A5 1.93777 -0.00001 0.00000 -0.00006 -0.00006 1.93771 A6 1.93777 -0.00001 0.00000 -0.00006 -0.00006 1.93771 A7 1.98755 0.00001 0.00000 0.00004 0.00004 1.98759 A8 1.98755 0.00001 0.00000 0.00004 0.00004 1.98759 A9 1.82547 -0.00001 0.00000 -0.00005 -0.00005 1.82542 A10 1.98755 0.00001 0.00000 0.00004 0.00004 1.98759 A11 1.82547 -0.00001 0.00000 -0.00005 -0.00005 1.82542 A12 1.82547 -0.00001 0.00000 -0.00005 -0.00005 1.82542 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.573281D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 107.8729 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8729 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0258 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8729 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0258 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0258 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8784 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8784 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5918 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8784 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5918 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5918 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171016 -1.241661 2 1 0 1.014130 -0.585508 -1.241661 3 1 0 -1.014130 -0.585508 -1.241661 4 1 0 0.000000 -0.950777 1.096727 5 1 0 0.823397 0.475388 1.096727 6 1 0 -0.823397 0.475388 1.096727 7 7 0 0.000000 0.000000 0.731266 8 5 0 0.000000 0.000000 -0.936813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028260 0.000000 3 H 2.028260 2.028260 0.000000 4 H 3.157540 2.574866 2.574866 0.000000 5 H 2.574866 2.574866 3.157540 1.646793 0.000000 6 H 2.574866 3.157540 2.574866 1.646793 1.646793 7 N 2.294280 2.294280 2.294280 1.018596 1.018596 8 B 1.210046 1.210046 1.210046 2.244829 2.244829 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244829 1.668079 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 1 0 0.000000 -1.171016 -1.241661 2 1 0 -1.014130 0.585508 -1.241661 3 1 0 1.014130 0.585508 -1.241661 4 1 0 0.000000 0.950777 1.096727 5 1 0 -0.823397 -0.475388 1.096727 6 1 0 0.823397 -0.475388 1.096727 7 7 0 0.000000 0.000000 0.731266 8 5 0 0.000000 0.000000 -0.936813 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4650424 17.4997061 17.4997061 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|PG1716|17 -May-2018|0||# opt rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=conn ectivity||NH3BH3 Optimisation and Freq||0,1|H,0.0000000013,1.1710162,- 1.24166065|H,1.0141297768,-0.5855081011,-1.24166065|H,-1.0141297781,-0 .5855080989,-1.24166065|H,-0.000000001,-0.95077652,1.09672653|H,0.8233 966202,0.4753882591,1.09672653|H,-0.8233966191,0.4753882609,1.09672653 |N,0.,0.,0.73126645|B,0.,0.,-0.93681255||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-83.2246901|RMSD=9.895e-009|RMSF=6.085e-005|Dipole=0.,0.,2.1 893289|Quadrupole=0.1323048,0.1323048,-0.2646097,0.,0.,0.|PG=C03V [C3( B1N1),3SGV(H2)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:53:29 2018.