Entering Gaussian System, Link 0=g09 Input=/Users/precious/Work/Jobs/go0/bbr3/ NH3BH3_opt.com Output=/Users/precious/Work/Jobs/go0/bbr3/ NH3BH3_opt.log Initial command: /Applications/g09/l1.exe /Users/precious/Work/Jobs/scratch/Gau-36393.inp -scrdir=/Users/precious/Work/Jobs/scratch/ Entering Link 1 = /Applications/g09/l1.exe PID= 36394. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64M-G09RevA.02 11-Jun-2009 29-Sep-2012 ****************************************** %mem=5000MB %chk= NH3BH3_opt.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- NH3BH3_opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.7315 H -0.36416 -0.87813 1.09687 H 0.94256 0.12369 1.09687 B 0. 0. -0.93719 H 0.4463 1.08228 -1.24171 H 0.71414 -0.92765 -1.24171 H -0.5784 0.75444 1.09687 H -1.16043 -0.15464 -1.24171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 estimate D2E/DX2 ! ! R2 R(1,3) 1.0184 estimate D2E/DX2 ! ! R3 R(1,4) 1.6687 estimate D2E/DX2 ! ! R4 R(1,7) 1.0184 estimate D2E/DX2 ! ! R5 R(4,5) 1.2096 estimate D2E/DX2 ! ! R6 R(4,6) 1.2096 estimate D2E/DX2 ! ! R7 R(4,8) 1.2096 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.8749 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0239 estimate D2E/DX2 ! ! A3 A(2,1,7) 107.8749 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0239 estimate D2E/DX2 ! ! A5 A(3,1,7) 107.8749 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.0239 estimate D2E/DX2 ! ! A7 A(1,4,5) 104.5806 estimate D2E/DX2 ! ! A8 A(1,4,6) 104.5806 estimate D2E/DX2 ! ! A9 A(1,4,8) 104.5806 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.8873 estimate D2E/DX2 ! ! A11 A(5,4,8) 113.8873 estimate D2E/DX2 ! ! A12 A(6,4,8) 113.8873 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8857 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.1143 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 59.8858 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.1143 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 59.8857 estimate D2E/DX2 ! ! D6 D(3,1,4,8) 179.8858 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 59.8857 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 179.8857 estimate D2E/DX2 ! ! D9 D(7,1,4,8) -60.1143 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 7 0 0.000000 0.000000 0.731496 2 1 0 -0.364159 -0.878128 1.096868 3 1 0 0.942560 0.123693 1.096868 4 5 0 0.000000 0.000000 -0.937190 5 1 0 0.446295 1.082284 -1.241709 6 1 0 0.714138 -0.927645 -1.241709 7 1 0 -0.578401 0.754435 1.096868 8 1 0 -1.160433 -0.154639 -1.241709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018439 0.000000 3 H 1.018438 1.646560 0.000000 4 B 1.668686 2.245242 2.245242 0.000000 5 H 2.294353 3.157371 2.575678 1.209649 0.000000 6 H 2.294353 2.575678 2.574185 1.209649 2.027697 7 H 1.018438 1.646561 1.646559 2.245242 2.574185 8 H 2.294353 2.574186 3.157371 1.209649 2.027697 6 7 8 6 H 0.000000 7 H 3.157371 0.000000 8 H 2.027697 2.575678 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731496 2 1 0 -0.878128 0.364159 1.096868 3 1 0 0.123693 -0.942561 1.096868 4 5 0 0.000000 0.000000 -0.937190 5 1 0 1.082284 -0.446295 -1.241709 6 1 0 -0.927645 -0.714138 -1.241709 7 1 0 0.754435 0.578402 1.096868 8 1 0 -0.154639 1.160433 -1.241709 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4978781 17.4922970 17.4922970 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345310237 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246882065 A.U. after 11 cycles Convg = 0.5612D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41332 -6.67458 -0.94736 -0.54783 -0.54783 Alpha occ. eigenvalues -- -0.50369 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10591 0.10591 0.18553 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24962 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66867 0.78877 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88746 0.95672 0.95672 0.99962 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44143 1.54888 1.54888 Alpha virt. eigenvalues -- 1.66059 1.76102 1.76102 2.00527 2.08655 Alpha virt. eigenvalues -- 2.18124 2.18124 2.27049 2.27049 2.29429 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44800 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72460 2.90683 2.90683 3.04097 3.16395 Alpha virt. eigenvalues -- 3.21936 3.21936 3.40197 3.40197 3.63683 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476154 0.338526 0.338526 0.182674 -0.027538 -0.027538 2 H 0.338526 0.418926 -0.021358 -0.017509 0.003396 -0.001426 3 H 0.338526 -0.021358 0.418926 -0.017509 -0.001426 -0.001443 4 B 0.182674 -0.017509 -0.017509 3.581914 0.417395 0.417395 5 H -0.027538 0.003396 -0.001426 0.417395 0.766616 -0.020050 6 H -0.027538 -0.001426 -0.001443 0.417395 -0.020050 0.766616 7 H 0.338526 -0.021358 -0.021358 -0.017509 -0.001443 0.003396 8 H -0.027538 -0.001443 0.003396 0.417395 -0.020050 -0.020050 7 8 1 N 0.338526 -0.027538 2 H -0.021358 -0.001443 3 H -0.021358 0.003396 4 B -0.017509 0.417395 5 H -0.001443 -0.020050 6 H 0.003396 -0.020050 7 H 0.418926 -0.001426 8 H -0.001426 0.766616 Mulliken atomic charges: 1 1 N -0.591795 2 H 0.302246 3 H 0.302246 4 B 0.035754 5 H -0.116899 6 H -0.116899 7 H 0.302246 8 H -0.116899 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.314942 4 B -0.314942 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5730 YY= -15.5730 ZZ= -16.1058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1776 YY= 0.1776 ZZ= -0.3552 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6096 YYY= -1.4692 ZZZ= 18.3865 XYY= 0.6096 XXY= 1.4692 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2800 YYYY= -34.2800 ZZZZ= -106.7386 XXXY= 0.0000 XXXZ= -0.2967 YYYX= 0.0000 YYYZ= -0.7259 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4267 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= 0.7259 YYXZ= 0.2967 ZZXY= 0.0000 N-N= 4.043453102373D+01 E-N=-2.729572270681D+02 KE= 8.236786316089D+01 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 7 0.000000000 0.000000000 -0.000161631 2 1 -0.000004698 -0.000019472 -0.000009188 3 1 0.000019212 0.000005667 -0.000009188 4 5 0.000000000 0.000000000 0.000222169 5 1 0.000020986 0.000037793 -0.000010992 6 1 0.000022237 -0.000037071 -0.000010992 7 1 -0.000014514 0.000013804 -0.000009188 8 1 -0.000043222 -0.000000722 -0.000010992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222169 RMS 0.000058775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189193 RMS 0.000039520 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. Eigenvalues --- 0.00230 0.05428 0.05428 0.06605 0.06605 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19596 0.23974 0.23974 0.23974 Eigenvalues --- 0.44588 0.44588 0.445881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.43090903D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058894 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92457 0.00002 0.00000 0.00003 0.00003 1.92460 R2 1.92457 0.00002 0.00000 0.00003 0.00003 1.92460 R3 3.15336 -0.00019 0.00000 -0.00097 -0.00097 3.15239 R4 1.92457 0.00002 0.00000 0.00003 0.00003 1.92460 R5 2.28590 0.00004 0.00000 0.00018 0.00018 2.28609 R6 2.28590 0.00004 0.00000 0.00018 0.00018 2.28609 R7 2.28590 0.00004 0.00000 0.00018 0.00018 2.28609 A1 1.88277 0.00002 0.00000 0.00009 0.00009 1.88287 A2 1.93773 -0.00001 0.00000 -0.00009 -0.00009 1.93764 A3 1.88277 0.00002 0.00000 0.00009 0.00009 1.88287 A4 1.93773 -0.00001 0.00000 -0.00009 -0.00009 1.93764 A5 1.88277 0.00002 0.00000 0.00009 0.00009 1.88287 A6 1.93773 -0.00001 0.00000 -0.00009 -0.00009 1.93764 A7 1.82528 0.00000 0.00000 0.00000 0.00000 1.82527 A8 1.82528 0.00000 0.00000 0.00000 0.00000 1.82527 A9 1.82528 0.00000 0.00000 0.00000 0.00000 1.82527 A10 1.98771 0.00000 0.00000 0.00000 0.00000 1.98771 A11 1.98771 0.00000 0.00000 0.00000 0.00000 1.98771 A12 1.98771 0.00000 0.00000 0.00000 0.00000 1.98771 D1 3.13960 0.00000 0.00000 0.00113 0.00113 3.14072 D2 -1.04919 0.00000 0.00000 0.00113 0.00113 -1.04807 D3 1.04520 0.00000 0.00000 0.00113 0.00113 1.04633 D4 -1.04919 0.00000 0.00000 0.00113 0.00113 -1.04807 D5 1.04520 0.00000 0.00000 0.00113 0.00113 1.04633 D6 3.13960 0.00000 0.00000 0.00113 0.00113 3.14072 D7 1.04520 0.00000 0.00000 0.00113 0.00113 1.04633 D8 3.13960 0.00000 0.00000 0.00113 0.00113 3.14072 D9 -1.04919 0.00000 0.00000 0.00113 0.00113 -1.04807 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-1.215455D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0184 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6687 -DE/DX = -0.0002 ! ! R4 R(1,7) 1.0184 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2096 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2096 -DE/DX = 0.0 ! ! R7 R(4,8) 1.2096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8749 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0239 -DE/DX = 0.0 ! ! A3 A(2,1,7) 107.8749 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0239 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8749 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.0239 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5806 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5806 -DE/DX = 0.0 ! ! A9 A(1,4,8) 104.5806 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8873 -DE/DX = 0.0 ! ! A11 A(5,4,8) 113.8873 -DE/DX = 0.0 ! ! A12 A(6,4,8) 113.8873 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8857 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.1143 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 59.8857 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.1143 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 59.8857 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) 179.8857 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 59.8857 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 179.8857 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) -60.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731496 2 1 0 -0.364159 -0.878128 1.096868 3 1 0 0.942561 0.123693 1.096868 4 5 0 0.000000 0.000000 -0.937190 5 1 0 0.446295 1.082284 -1.241709 6 1 0 0.714138 -0.927645 -1.241709 7 1 0 -0.578402 0.754435 1.096868 8 1 0 -1.160433 -0.154639 -1.241709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018439 0.000000 3 H 1.018439 1.646561 0.000000 4 B 1.668686 2.245242 2.245242 0.000000 5 H 2.294353 3.157371 2.575678 1.209649 0.000000 6 H 2.294353 2.575678 2.574185 1.209649 2.027697 7 H 1.018439 1.646561 1.646561 2.245242 2.574185 8 H 2.294353 2.574185 3.157371 1.209649 2.027697 6 7 8 6 H 0.000000 7 H 3.157371 0.000000 8 H 2.027697 2.575678 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731496 2 1 0 -0.878128 0.364159 1.096868 3 1 0 0.123693 -0.942561 1.096868 4 5 0 0.000000 0.000000 -0.937190 5 1 0 1.082284 -0.446295 -1.241709 6 1 0 -0.927645 -0.714138 -1.241709 7 1 0 0.754435 0.578402 1.096868 8 1 0 -0.154639 1.160433 -1.241709 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4978781 17.4922970 17.4922970 1\1\GINC-CH-STEVIA\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\PRECIOUS\29-Sep-2012\ 0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\NH3BH3_opt\\0,1\N,0.,0.,0 .731496\H,-0.364159,-0.878128,1.096868\H,0.9425606558,0.123693055,1.09 6868\B,0.,0.,-0.93719\H,0.446295,1.082284,-1.241709\H,0.7141379381,-0. 9276448076,-1.241709\H,-0.5784016558,0.754434945,1.096868\H,-1.1604329 381,-0.1546391924,-1.241709\\Version=EM64M-G09RevA.02\State=1-A\HF=-83 .2246882\RMSD=5.612e-09\RMSF=5.878e-05\Dipole=0.,0.,2.1885234\Quadrupo le=0.1320283,0.1320283,-0.2640567,0.,0.,0.\PG=C03 [C3(B1N1),X(H6)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 29 21:48:32 2012.