Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2532. 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 16-Oct-2014 ****************************************** %chk=H:\3rdyearlab\Inorganic computational\20141016- NH3BH3\SS_NH3BH3_2ndopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- NH3BH3 2nd optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95073 1.09687 H -0.82336 -0.47536 1.09687 H 0.82336 -0.47536 1.09687 H 0. -1.17098 -1.24186 H -1.0141 0.58549 -1.24186 H 1.0141 0.58549 -1.24186 N 0. 0. 0.73127 B 0. 0. -0.93678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 estimate D2E/DX2 ! ! R2 R(2,7) 1.0186 estimate D2E/DX2 ! ! R3 R(3,7) 1.0186 estimate D2E/DX2 ! ! R4 R(4,8) 1.2101 estimate D2E/DX2 ! ! R5 R(5,8) 1.2101 estimate D2E/DX2 ! ! R6 R(6,8) 1.2101 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8641 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8641 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0341 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8641 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0341 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0341 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8694 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8694 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.603 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8694 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.603 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.603 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -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 0.950730 1.096870 2 1 0 -0.823356 -0.475365 1.096870 3 1 0 0.823356 -0.475365 1.096870 4 1 0 0.000000 -1.170977 -1.241863 5 1 0 -1.014096 0.585488 -1.241863 6 1 0 1.014096 0.585488 -1.241863 7 7 0 0.000000 0.000000 0.731270 8 5 0 0.000000 0.000000 -0.936782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646713 0.000000 3 H 1.646713 1.646713 0.000000 4 H 3.157739 2.575163 2.575163 0.000000 5 H 2.575163 2.575163 3.157739 2.028191 0.000000 6 H 2.575163 3.157739 2.575163 2.028191 2.028191 7 N 1.018602 1.018602 1.018602 2.294437 2.294437 8 B 2.244912 2.244912 2.244912 1.210067 1.210067 6 7 8 6 H 0.000000 7 N 2.294437 0.000000 8 B 1.210067 1.668052 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 0.950730 1.096870 2 1 0 -0.823356 -0.475365 1.096870 3 1 0 0.823356 -0.475365 1.096870 4 1 0 0.000000 -1.170977 -1.241863 5 1 0 -1.014096 0.585488 -1.241863 6 1 0 1.014096 0.585488 -1.241863 7 7 0 0.000000 0.000000 0.731270 8 5 0 0.000000 0.000000 -0.936782 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4708793 17.4987072 17.4987072 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 40.4346225342 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888811 A.U. after 12 cycles NFock= 12 Conv=0.34D-09 -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 -- -14.41344 -6.67466 -0.94740 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34684 -0.26698 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18569 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65295 0.65295 0.66862 0.78873 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88736 0.95653 0.95653 0.99942 Alpha virt. eigenvalues -- 1.18499 1.18499 1.44145 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66064 1.76072 1.76072 2.00518 2.08659 Alpha virt. eigenvalues -- 2.18095 2.18095 2.27022 2.27022 2.29432 Alpha virt. eigenvalues -- 2.44304 2.44304 2.44808 2.69150 2.69150 Alpha virt. eigenvalues -- 2.72457 2.90638 2.90638 3.04013 3.16334 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40165 3.40165 3.63708 Alpha virt. eigenvalues -- 4.11332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418977 -0.021360 -0.021360 0.003399 -0.001439 -0.001439 2 H -0.021360 0.418977 -0.021360 -0.001439 -0.001439 0.003399 3 H -0.021360 -0.021360 0.418977 -0.001439 0.003399 -0.001439 4 H 0.003399 -0.001439 -0.001439 0.766703 -0.020039 -0.020039 5 H -0.001439 -0.001439 0.003399 -0.020039 0.766703 -0.020039 6 H -0.001439 0.003399 -0.001439 -0.020039 -0.020039 0.766703 7 N 0.338484 0.338484 0.338484 -0.027538 -0.027538 -0.027538 8 B -0.017534 -0.017534 -0.017534 0.417340 0.417340 0.417340 7 8 1 H 0.338484 -0.017534 2 H 0.338484 -0.017534 3 H 0.338484 -0.017534 4 H -0.027538 0.417340 5 H -0.027538 0.417340 6 H -0.027538 0.417340 7 N 6.475894 0.182849 8 B 0.182849 3.582119 Mulliken charges: 1 1 H 0.302271 2 H 0.302271 3 H 0.302271 4 H -0.116949 5 H -0.116949 6 H -0.116949 7 N -0.591580 8 B 0.035613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 Electronic spatial extent (au): = 117.9570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5657 Tot= 5.5657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1078 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1775 YY= 0.1775 ZZ= -0.3549 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5917 ZZZ= 18.3964 XYY= 0.0000 XXY= -1.5917 XXZ= 8.1090 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1090 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2967 YYYY= -34.2967 ZZZZ= -106.7277 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4322 XXZZ= -23.5242 YYZZ= -23.5242 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043462253422D+01 E-N=-2.729556827961D+02 KE= 8.236630700461D+01 Symmetry A' KE= 7.822403344456D+01 Symmetry A" KE= 4.142273560045D+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 -0.000090602 -0.000058744 2 1 0.000078464 0.000045301 -0.000058744 3 1 -0.000078464 0.000045301 -0.000058744 4 1 0.000000000 0.000122799 0.000054037 5 1 0.000106347 -0.000061399 0.000054037 6 1 -0.000106347 -0.000061399 0.000054037 7 7 0.000000000 0.000000000 0.000064887 8 5 0.000000000 0.000000000 -0.000050766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122799 RMS 0.000063168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132455 RMS 0.000061378 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 0.05426 0.05426 0.06601 0.06601 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23945 0.23945 0.23945 Eigenvalues --- 0.44562 0.44562 0.44562 RFO step: Lambda=-4.01652658D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037115 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 0.00000 -0.00024 -0.00024 1.92464 R2 1.92488 -0.00011 0.00000 -0.00024 -0.00024 1.92464 R3 1.92488 -0.00011 0.00000 -0.00024 -0.00024 1.92464 R4 2.28669 -0.00013 0.00000 -0.00055 -0.00055 2.28614 R5 2.28669 -0.00013 0.00000 -0.00055 -0.00055 2.28614 R6 2.28669 -0.00013 0.00000 -0.00055 -0.00055 2.28614 R7 3.15216 -0.00011 0.00000 -0.00057 -0.00057 3.15159 A1 1.88258 0.00002 0.00000 0.00013 0.00013 1.88272 A2 1.88258 0.00002 0.00000 0.00013 0.00013 1.88272 A3 1.93791 -0.00002 0.00000 -0.00013 -0.00013 1.93778 A4 1.88258 0.00002 0.00000 0.00013 0.00013 1.88272 A5 1.93791 -0.00002 0.00000 -0.00013 -0.00013 1.93778 A6 1.93791 -0.00002 0.00000 -0.00013 -0.00013 1.93778 A7 1.98740 0.00002 0.00000 0.00015 0.00015 1.98755 A8 1.98740 0.00002 0.00000 0.00015 0.00015 1.98755 A9 1.82567 -0.00003 0.00000 -0.00019 -0.00019 1.82548 A10 1.98740 0.00002 0.00000 0.00015 0.00015 1.98755 A11 1.82567 -0.00003 0.00000 -0.00019 -0.00019 1.82548 A12 1.82567 -0.00003 0.00000 -0.00019 -0.00019 1.82548 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 0.000132 0.000015 NO RMS Force 0.000061 0.000010 NO Maximum Displacement 0.000745 0.000060 NO RMS Displacement 0.000371 0.000040 NO Predicted change in Energy=-2.008263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950659 1.096507 2 1 0 -0.823295 -0.475330 1.096507 3 1 0 0.823295 -0.475330 1.096507 4 1 0 0.000000 -1.170750 -1.241469 5 1 0 -1.013899 0.585375 -1.241469 6 1 0 1.013899 0.585375 -1.241469 7 7 0 0.000000 0.000000 0.731073 8 5 0 0.000000 0.000000 -0.936679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646590 0.000000 3 H 1.646590 1.646590 0.000000 4 H 3.156978 2.574404 2.574404 0.000000 5 H 2.574404 2.574404 3.156978 2.027799 0.000000 6 H 2.574404 3.156978 2.574404 2.027799 2.027799 7 N 1.018477 1.018477 1.018477 2.293813 2.293813 8 B 2.244460 2.244460 2.244460 1.209774 1.209774 6 7 8 6 H 0.000000 7 N 2.293813 0.000000 8 B 1.209774 1.667752 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 0.950659 1.096550 2 1 0 -0.823295 -0.475330 1.096550 3 1 0 0.823295 -0.475330 1.096550 4 1 0 0.000000 -1.170750 -1.241426 5 1 0 -1.013899 0.585375 -1.241426 6 1 0 1.013899 0.585375 -1.241426 7 7 0 0.000000 0.000000 0.731116 8 5 0 0.000000 0.000000 -0.936636 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4923643 17.5063355 17.5063355 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 40.4422900554 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: "H:\3rdyearlab\Inorganic computational\20141016- NH3BH3\SS_NH3BH3_2ndopt.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890835 A.U. after 7 cycles NFock= 7 Conv=0.30D-09 -V/T= 2.0104 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 -0.000000663 -0.000008096 2 1 0.000000574 0.000000331 -0.000008096 3 1 -0.000000574 0.000000331 -0.000008096 4 1 0.000000000 0.000004194 -0.000007358 5 1 0.000003632 -0.000002097 -0.000007358 6 1 -0.000003632 -0.000002097 -0.000007358 7 7 0.000000000 0.000000000 0.000020707 8 5 0.000000000 0.000000000 0.000025656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025656 RMS 0.000007906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011401 RMS 0.000005933 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.02D-07 DEPred=-2.01D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.30D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.15389 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16587 0.19665 0.23945 0.23945 0.24008 Eigenvalues --- 0.44148 0.44562 0.44562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.42651637D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00787 -0.00787 Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.13D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R2 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R3 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R4 2.28614 0.00000 0.00000 -0.00001 -0.00002 2.28612 R5 2.28614 0.00000 0.00000 -0.00001 -0.00002 2.28612 R6 2.28614 0.00000 0.00000 -0.00001 -0.00002 2.28612 R7 3.15159 0.00000 0.00000 -0.00002 -0.00003 3.15157 A1 1.88272 0.00001 0.00000 0.00005 0.00005 1.88276 A2 1.88272 0.00001 0.00000 0.00005 0.00005 1.88276 A3 1.93778 -0.00001 0.00000 -0.00004 -0.00004 1.93774 A4 1.88272 0.00001 0.00000 0.00005 0.00005 1.88276 A5 1.93778 -0.00001 0.00000 -0.00004 -0.00004 1.93774 A6 1.93778 -0.00001 0.00000 -0.00004 -0.00004 1.93774 A7 1.98755 -0.00001 0.00000 -0.00006 -0.00006 1.98749 A8 1.98755 -0.00001 0.00000 -0.00006 -0.00006 1.98749 A9 1.82548 0.00001 0.00000 0.00007 0.00007 1.82555 A10 1.98755 -0.00001 0.00000 -0.00006 -0.00006 1.98749 A11 1.82548 0.00001 0.00000 0.00007 0.00007 1.82555 A12 1.82548 0.00001 0.00000 0.00007 0.00007 1.82555 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 0.000011 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000100 0.000060 NO RMS Displacement 0.000035 0.000040 YES Predicted change in Energy=-3.029963D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950670 1.096502 2 1 0 -0.823304 -0.475335 1.096502 3 1 0 0.823304 -0.475335 1.096502 4 1 0 0.000000 -1.170720 -1.241494 5 1 0 -1.013873 0.585360 -1.241494 6 1 0 1.013873 0.585360 -1.241494 7 7 0 0.000000 0.000000 0.731111 8 5 0 0.000000 0.000000 -0.936626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646608 0.000000 3 H 1.646608 1.646608 0.000000 4 H 3.156980 2.574416 2.574416 0.000000 5 H 2.574416 2.574416 3.156980 2.027747 0.000000 6 H 2.574416 3.156980 2.574416 2.027747 2.027747 7 N 1.018471 1.018471 1.018471 2.293853 2.293853 8 B 2.244411 2.244411 2.244411 1.209765 1.209765 6 7 8 6 H 0.000000 7 N 2.293853 0.000000 8 B 1.209765 1.667738 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 0.950670 1.096520 2 1 0 -0.823304 -0.475335 1.096520 3 1 0 0.823304 -0.475335 1.096520 4 1 0 0.000000 -1.170720 -1.241476 5 1 0 -1.013873 0.585360 -1.241476 6 1 0 1.013873 0.585360 -1.241476 7 7 0 0.000000 0.000000 0.731130 8 5 0 0.000000 0.000000 -0.936608 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940028 17.5064477 17.5064477 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 40.4424962550 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: "H:\3rdyearlab\Inorganic computational\20141016- NH3BH3\SS_NH3BH3_2ndopt.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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890872 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.0104 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 0.000000817 -0.000002712 2 1 -0.000000707 -0.000000408 -0.000002712 3 1 0.000000707 -0.000000408 -0.000002712 4 1 0.000000000 -0.000001904 -0.000001809 5 1 -0.000001649 0.000000952 -0.000001809 6 1 0.000001649 0.000000952 -0.000001809 7 7 0.000000000 0.000000000 0.000002475 8 5 0.000000000 0.000000000 0.000011088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011088 RMS 0.000002691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005661 RMS 0.000001940 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.71D-09 DEPred=-3.03D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.94D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.10639 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16689 0.20688 0.23945 0.23945 0.25479 Eigenvalues --- 0.44394 0.44562 0.44562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95952575D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.28860 -0.28938 0.00078 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 3.15157 -0.00001 -0.00001 -0.00003 -0.00004 3.15153 A1 1.88276 0.00000 0.00001 0.00001 0.00003 1.88279 A2 1.88276 0.00000 0.00001 0.00001 0.00003 1.88279 A3 1.93774 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A4 1.88276 0.00000 0.00001 0.00001 0.00003 1.88279 A5 1.93774 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A6 1.93774 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A7 1.98749 0.00000 -0.00002 0.00000 -0.00001 1.98748 A8 1.98749 0.00000 -0.00002 0.00000 -0.00001 1.98748 A9 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 A10 1.98749 0.00000 -0.00002 0.00000 -0.00001 1.98748 A11 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 A12 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 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 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000054 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-4.309418D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8745 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8745 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0243 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8745 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0243 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0243 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8748 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8748 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5963 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8748 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5963 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5963 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -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 0.950670 1.096502 2 1 0 -0.823304 -0.475335 1.096502 3 1 0 0.823304 -0.475335 1.096502 4 1 0 0.000000 -1.170720 -1.241494 5 1 0 -1.013873 0.585360 -1.241494 6 1 0 1.013873 0.585360 -1.241494 7 7 0 0.000000 0.000000 0.731111 8 5 0 0.000000 0.000000 -0.936626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646608 0.000000 3 H 1.646608 1.646608 0.000000 4 H 3.156980 2.574416 2.574416 0.000000 5 H 2.574416 2.574416 3.156980 2.027747 0.000000 6 H 2.574416 3.156980 2.574416 2.027747 2.027747 7 N 1.018471 1.018471 1.018471 2.293853 2.293853 8 B 2.244411 2.244411 2.244411 1.209765 1.209765 6 7 8 6 H 0.000000 7 N 2.293853 0.000000 8 B 1.209765 1.667738 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 0.950670 1.096520 2 1 0 -0.823304 -0.475335 1.096520 3 1 0 0.823304 -0.475335 1.096520 4 1 0 0.000000 -1.170720 -1.241476 5 1 0 -1.013873 0.585360 -1.241476 6 1 0 1.013873 0.585360 -1.241476 7 7 0 0.000000 0.000000 0.731130 8 5 0 0.000000 0.000000 -0.936608 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940028 17.5064477 17.5064477 ********************************************************************** 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 -- -14.41340 -6.67453 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18576 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45498 0.45498 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18495 1.18495 1.44165 1.54915 1.54915 Alpha virt. eigenvalues -- 1.66102 1.76103 1.76103 2.00520 2.08659 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44819 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72454 2.90678 2.90678 3.04081 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40202 3.40202 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418945 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418945 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418945 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020035 -0.020035 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766686 -0.020035 6 H -0.001442 0.003405 -0.001442 -0.020035 -0.020035 0.766686 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 8 B -0.017552 -0.017552 -0.017552 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017552 2 H 0.338531 -0.017552 3 H 0.338531 -0.017552 4 H -0.027570 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475593 0.182963 8 B 0.182963 3.582072 Mulliken charges: 1 1 H 0.302270 2 H 0.302270 3 H 0.302270 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591437 8 B 0.035476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315372 8 B -0.315372 Electronic spatial extent (au): = 117.9175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1782 YY= 0.1782 ZZ= -0.3565 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3854 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6774 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5142 YYZZ= -23.5142 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044249625505D+01 E-N=-2.729727448877D+02 KE= 8.236808349544D+01 Symmetry A' KE= 7.822525889272D+01 Symmetry A" KE= 4.142824602721D+00 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SS4612|16 -Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultraf ine scf=conver=9||NH3BH3 2nd optimisation||0,1|H,-0.0000000028,0.95066 95735,1.0965020163|H,-0.8233040009,-0.4753347908,1.0965020163|H,0.8233 040036,-0.475334786,1.0965020163|H,0.0000000034,-1.1707201754,-1.24149 43059|H,-1.0138734134,0.5853600831,-1.2414943059|H,1.01387341,0.585360 089,-1.2414943059|N,0.,-0.0000000011,0.7311114924|B,0.,-0.0000000011,- 0.9366261148||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD= 3.580e-010|RMSF=2.691e-006|Dipole=0.,0.,2.1892761|Quadrupole=0.1325169 ,0.1325169,-0.2650338,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 16:55:46 2014.