Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6424. 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 freq 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) 107.8728 estimate D2E/DX2 ! ! A2 A(4,7,6) 107.8728 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) 113.8783 estimate D2E/DX2 ! ! A8 A(1,8,3) 113.8783 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 2.028259 0.000000 3 H 2.028259 2.028260 0.000000 4 H 3.157541 2.574867 2.574867 0.000000 5 H 2.574867 2.574867 3.157541 1.646794 0.000000 6 H 2.574867 3.157541 2.574867 1.646794 1.646794 7 N 2.294280 2.294280 2.294280 1.018596 1.018596 8 B 1.210046 1.210046 1.210046 2.244830 2.244830 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244830 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): 73.4650273 17.4997023 17.4997023 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 40.4351803238 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= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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. SCF Done: E(RB3LYP) = -83.2246901339 A.U. after 2 cycles NFock= 2 Conv=0.80D-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 2.90646 2.90646 3.04019 3.16343 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 0.338486 0.338486 0.338486 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 0.338486 -0.017536 5 H 0.338486 -0.017536 6 H 0.338486 -0.017536 7 N 6.475948 0.182850 8 B 0.182850 3.582030 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= 4.043518032379D+01 E-N=-2.729569794806D+02 KE= 8.236642280836D+01 Symmetry A' KE= 7.822413613038D+01 Symmetry A" KE= 4.142286677979D+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 0.000117902 0.000036371 2 1 0.000102106 -0.000058951 0.000036371 3 1 -0.000102106 -0.000058951 0.000036371 4 1 0.000000000 -0.000101526 -0.000049857 5 1 0.000087924 0.000050763 -0.000049857 6 1 -0.000087924 0.000050763 -0.000049857 7 7 0.000000000 0.000000000 0.000067344 8 5 0.000000000 0.000000000 -0.000026884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117902 RMS 0.000061002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123262 RMS 0.000057084 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=-3.15393858D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026379 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.72D-09 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 -0.00051 -0.00051 2.28614 R2 2.28666 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28666 -0.00012 0.00000 -0.00051 -0.00051 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=-1.576969D-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 2.028259 0.000000 3 H 2.028259 2.028259 0.000000 4 H 3.157541 2.574867 2.574867 0.000000 5 H 2.574867 2.574867 3.157541 1.646794 0.000000 6 H 2.574867 3.157541 2.574867 1.646794 1.646794 7 N 2.294280 2.294280 2.294280 1.018596 1.018596 8 B 1.210046 1.210046 1.210046 2.244830 2.244830 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244830 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): 73.4650273 17.4997023 17.4997023 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|PG1716|17 -May-2018|0||# opt freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom =connectivity||NH3BH3 Optimisation and Freq||0,1|H,-0.0000001017,-1.17 1016,-1.241661|H,-1.0141296015,0.5855081714,-1.241661|H,1.0141297032,0 .5855079953,-1.241661|H,0.0000000825,0.950777,1.096727|H,-0.8233970285 ,-0.4753883452,1.096727|H,0.823396946,-0.4753884881,1.096727|N,0.,0.00 00000556,0.731266|B,0.,0.0000000556,-0.936813||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-83.2246901|RMSD=7.998e-009|RMSF=6.100e-005|Dipole=0., 0.,2.1893295|Quadrupole=0.1323034,0.1323034,-0.2646068,0.,0.,0.|PG=C03 V [C3(B1N1),3SGV(H2)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:58:49 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pg1716\Labs\Year 2\Comp\Inorganic\NH3BH3\NH3BH3_Gobbett_V4.chk" ---------------------------- NH3BH3 Optimisation and Freq ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.0000001017,-1.171016,-1.241661 H,0,-1.0141296015,0.5855081714,-1.241661 H,0,1.0141297032,0.5855079953,-1.241661 H,0,0.0000000825,0.950777,1.096727 H,0,-0.8233970285,-0.4753883452,1.096727 H,0,0.823396946,-0.4753884881,1.096727 N,0,0.,0.0000000556,0.731266 B,0,0.,0.0000000556,-0.936813 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.21 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.21 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.0186 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.0186 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0186 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6681 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 107.8729 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 107.8729 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 111.0258 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 107.8729 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 111.0258 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 111.0258 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 113.8784 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 113.8784 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 104.5918 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 113.8784 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 104.5918 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 104.5918 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) 180.0 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -60.0 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) -180.0 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 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 2.028259 0.000000 3 H 2.028259 2.028259 0.000000 4 H 3.157541 2.574867 2.574867 0.000000 5 H 2.574867 2.574867 3.157541 1.646794 0.000000 6 H 2.574867 3.157541 2.574867 1.646794 1.646794 7 N 2.294280 2.294280 2.294280 1.018596 1.018596 8 B 1.210046 1.210046 1.210046 2.244830 2.244830 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244830 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): 73.4650273 17.4997023 17.4997023 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 40.4351803238 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= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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. SCF Done: E(RB3LYP) = -83.2246901339 A.U. after 1 cycles NFock= 1 Conv=0.42D-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=2562281. 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= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.88D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.46D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -- -14.41342 -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 2.90646 2.90646 3.04019 3.16343 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 0.418960 -0.021355 -0.021355 5 H -0.001439 -0.001439 0.003400 -0.021355 0.418960 -0.021355 6 H -0.001439 0.003400 -0.001439 -0.021355 -0.021355 0.418960 7 N -0.027552 -0.027552 -0.027552 0.338486 0.338486 0.338486 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 0.338486 -0.017536 5 H 0.338486 -0.017536 6 H 0.338486 -0.017536 7 N 6.475948 0.182850 8 B 0.182850 3.582030 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 APT charges: 1 1 H -0.235408 2 H -0.235407 3 H -0.235407 4 H 0.180592 5 H 0.180597 6 H 0.180597 7 N -0.363389 8 B 0.527812 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178397 8 B -0.178410 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= -106.7199 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= 4.043518032379D+01 E-N=-2.729569751984D+02 KE= 8.236642100783D+01 Symmetry A' KE= 7.822413477378D+01 Symmetry A" KE= 4.142286234043D+00 Exact polarizability: 24.111 0.000 24.110 0.000 0.000 22.952 Approx polarizability: 31.245 0.000 31.245 0.000 0.000 26.341 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 --- -0.0614 -0.0463 -0.0066 21.3815 21.3876 40.8513 Low frequencies --- 266.0674 632.3620 640.1229 Diagonal vibrational polarizability: 2.5454645 2.5454821 5.0216977 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 -- 266.0529 632.3620 640.1227 Red. masses -- 1.0078 4.9959 1.0451 Frc consts -- 0.0420 1.1771 0.2523 IR Inten -- 0.0000 13.9979 3.5365 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 2 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 3 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 4 1 0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 5 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 6 1 -0.22 -0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 4 5 6 E E E Frequencies -- 640.1232 1069.5101 1069.5115 Red. masses -- 1.0451 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5341 40.5350 40.5372 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 2 1 0.12 0.02 -0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 3 1 0.12 -0.02 0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 4 1 0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 5 1 0.18 -0.02 0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 6 1 0.18 0.02 -0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 7 7 -0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 8 5 -0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 7 8 9 A1 E E Frequencies -- 1196.7455 1203.6042 1203.6044 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9665 0.9055 0.9055 IR Inten -- 109.0066 3.4981 3.4988 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1329.9862 1676.6109 1676.6114 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2290 1.7481 1.7481 IR Inten -- 113.6614 27.5389 27.5391 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2470.3484 2530.3870 2530.3874 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2162 4.2162 IR Inten -- 67.2510 231.3473 231.3226 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.21 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3462.5918 3579.5091 3579.5094 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2548 8.2443 8.2443 IR Inten -- 2.5103 27.9338 27.9339 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56599 103.12982 103.12982 X 0.00000 -0.06642 0.99779 Y 0.00000 0.99779 0.06642 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52576 0.83985 0.83985 Rotational constants (GHZ): 73.46503 17.49970 17.49970 Zero-point vibrational energy 183971.2 (Joules/Mol) 43.97016 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.79 909.83 920.99 920.99 1538.78 (Kelvin) 1538.79 1721.85 1731.72 1731.72 1913.55 2412.27 2412.27 3554.28 3640.66 3640.66 4981.89 5150.11 5150.11 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.090 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125895D-21 -21.899991 -50.426594 Total V=0 0.213956D+11 10.330325 23.786452 Vib (Bot) 0.959376D-32 -32.018011 -73.724195 Vib (Bot) 1 0.727855D+00 -0.137955 -0.317653 Vib (V=0) 0.163044D+01 0.212305 0.488851 Vib (V=0) 1 0.138305D+01 0.140837 0.324290 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000117902 0.000036366 2 1 0.000102106 -0.000058951 0.000036366 3 1 -0.000102106 -0.000058951 0.000036366 4 1 0.000000000 -0.000101555 -0.000049861 5 1 0.000087949 0.000050777 -0.000049861 6 1 -0.000087949 0.000050777 -0.000049861 7 7 0.000000000 0.000000000 0.000067325 8 5 0.000000000 0.000000000 -0.000026842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117902 RMS 0.000061006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123261 RMS 0.000057091 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 --- 0.00172 0.03565 0.03565 0.04218 0.04218 Eigenvalues --- 0.08080 0.09039 0.09039 0.10271 0.15512 Eigenvalues --- 0.15512 0.19050 0.22153 0.22153 0.23088 Eigenvalues --- 0.44916 0.44916 0.44982 Angle between quadratic step and forces= 22.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028651 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.94D-08 for atom 6. 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 2.28613 R2 2.28666 -0.00012 0.00000 -0.00052 -0.00052 2.28613 R3 2.28666 -0.00012 0.00000 -0.00052 -0.00052 2.28613 R4 1.92487 -0.00011 0.00000 -0.00026 -0.00026 1.92461 R5 1.92487 -0.00011 0.00000 -0.00026 -0.00026 1.92461 R6 1.92487 -0.00011 0.00000 -0.00026 -0.00026 1.92461 R7 3.15221 -0.00008 0.00000 -0.00057 -0.00057 3.15165 A1 1.88274 0.00001 0.00000 0.00011 0.00011 1.88284 A2 1.88274 0.00001 0.00000 0.00011 0.00011 1.88284 A3 1.93777 -0.00001 0.00000 -0.00010 -0.00010 1.93767 A4 1.88274 0.00001 0.00000 0.00011 0.00011 1.88284 A5 1.93777 -0.00001 0.00000 -0.00010 -0.00010 1.93767 A6 1.93777 -0.00001 0.00000 -0.00010 -0.00010 1.93767 A7 1.98755 0.00001 0.00000 -0.00003 -0.00003 1.98753 A8 1.98755 0.00001 0.00000 -0.00003 -0.00003 1.98753 A9 1.82547 -0.00001 0.00000 0.00003 0.00003 1.82550 A10 1.98755 0.00001 0.00000 -0.00003 -0.00003 1.98753 A11 1.82547 -0.00001 0.00000 0.00003 0.00003 1.82550 A12 1.82547 -0.00001 0.00000 0.00003 0.00003 1.82550 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 0.000523 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.656405D-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 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RB3LYP|6-31G(d,p)|B1H6N1|PG1716|17 -May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||NH3BH3 Optimisation and Freq||0,1|H,-0.0000001017,-1.17 1016,-1.241661|H,-1.0141296015,0.5855081714,-1.241661|H,1.0141297032,0 .5855079953,-1.241661|H,0.0000000825,0.950777,1.096727|H,-0.8233970285 ,-0.4753883452,1.096727|H,0.823396946,-0.4753884881,1.096727|N,0.,0.00 00000556,0.731266|B,0.,0.0000000556,-0.936813||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-83.2246901|RMSD=4.243e-009|RMSF=6.101e-005|ZeroPoint= 0.0700709|Thermal=0.0739102|Dipole=0.,0.,2.1893295|DipoleDeriv=-0.1045 937,0.,0.,0.,-0.4051417,-0.0880618,0.,0.0138612,-0.196489,-0.3300197,0 .1301316,-0.07624,0.1301441,-0.1797283,0.044018,0.0120169,-0.0069374,- 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:59:45 2018.