Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3624. 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 18-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jb2612\3rdyearlab\NH3BH3\JB_NH3BH3_SYMMETRY_631G.chk Default route: MaxDisk=10GB ---------------------------------------- # 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=15,26=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=1,71=1,74=-5/1,2,3; 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 Symmetry Optimisation to 631G ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0141 -0.58549 -1.24176 H 0. 1.17098 -1.24176 H 1.0141 -0.58549 -1.24176 H 0.82338 0.47538 1.09679 H -0.82338 0.47538 1.09679 H 0. -0.95076 1.09679 N 0. 0. 0.73127 B 0. 0. -0.9368 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) 107.8691 estimate D2E/DX2 ! ! A2 A(4,7,6) 107.8691 estimate D2E/DX2 ! ! A3 A(4,7,8) 111.0294 estimate D2E/DX2 ! ! A4 A(5,7,6) 107.8691 estimate D2E/DX2 ! ! A5 A(5,7,8) 111.0294 estimate D2E/DX2 ! ! A6 A(6,7,8) 111.0294 estimate D2E/DX2 ! ! A7 A(1,8,2) 113.874 estimate D2E/DX2 ! ! A8 A(1,8,3) 113.874 estimate D2E/DX2 ! ! A9 A(1,8,7) 104.5973 estimate D2E/DX2 ! ! A10 A(2,8,3) 113.874 estimate D2E/DX2 ! ! A11 A(2,8,7) 104.5973 estimate D2E/DX2 ! ! A12 A(3,8,7) 104.5973 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 -1.014101 -0.585492 -1.241757 2 1 0 0.000000 1.170983 -1.241757 3 1 0 1.014101 -0.585492 -1.241757 4 1 0 0.823385 0.475381 1.096789 5 1 0 -0.823385 0.475381 1.096789 6 1 0 0.000000 -0.950763 1.096789 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157627 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157627 1.646770 0.000000 6 H 2.575000 3.157627 2.575000 1.646770 1.646770 7 N 2.294345 2.294345 2.294345 1.018606 1.018606 8 B 1.210042 1.210042 1.210042 2.244868 2.244868 6 7 8 6 H 0.000000 7 N 1.018606 0.000000 8 B 2.244868 1.668064 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 -1.170983 -1.241755 2 1 0 -1.014101 0.585492 -1.241755 3 1 0 1.014101 0.585492 -1.241755 4 1 0 0.000000 0.950763 1.096792 5 1 0 -0.823385 -0.475381 1.096792 6 1 0 0.823385 -0.475381 1.096792 7 7 0 0.000000 0.000000 0.731267 8 5 0 0.000000 0.000000 -0.936797 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683842 17.4992959 17.4992959 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 40.4349621504 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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=2591549. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246901211 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95654 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18091 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72445 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63708 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766729 -0.020039 -0.020039 0.003400 -0.001439 -0.001439 2 H -0.020039 0.766729 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020039 -0.020039 0.766729 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418968 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418968 7 N -0.027545 -0.027545 -0.027545 0.338483 0.338483 0.338483 8 B 0.417340 0.417340 0.417340 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027545 0.417340 2 H -0.027545 0.417340 3 H -0.027545 0.417340 4 H 0.338483 -0.017535 5 H 0.338483 -0.017535 6 H 0.338483 -0.017535 7 N 6.475933 0.182852 8 B 0.182852 3.582053 Mulliken charges: 1 1 H -0.116969 2 H -0.116969 3 H -0.116969 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 N -0.591601 8 B 0.035681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315226 8 B -0.315226 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3936 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7232 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043496215043D+01 E-N=-2.729564852141D+02 KE= 8.236637582555D+01 Symmetry A' KE= 7.822409450193D+01 Symmetry A" KE= 4.142281323613D+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 0.000098196 0.000056694 0.000045848 2 1 0.000000000 -0.000113387 0.000045848 3 1 -0.000098196 0.000056694 0.000045848 4 1 -0.000089932 -0.000051922 -0.000058407 5 1 0.000089932 -0.000051922 -0.000058407 6 1 0.000000000 0.000103845 -0.000058407 7 7 0.000000000 0.000000000 0.000083559 8 5 0.000000000 0.000000000 -0.000045883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113387 RMS 0.000063426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121282 RMS 0.000059213 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 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44561 0.44561 RFO step: Lambda=-3.45325197D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031487 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.77D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R2 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R4 1.92489 -0.00012 0.00000 -0.00026 -0.00026 1.92462 R5 1.92489 -0.00012 0.00000 -0.00026 -0.00026 1.92462 R6 1.92489 -0.00012 0.00000 -0.00026 -0.00026 1.92462 R7 3.15218 -0.00009 0.00000 -0.00047 -0.00047 3.15172 A1 1.88267 0.00002 0.00000 0.00010 0.00010 1.88277 A2 1.88267 0.00002 0.00000 0.00010 0.00010 1.88277 A3 1.93783 -0.00002 0.00000 -0.00010 -0.00010 1.93773 A4 1.88267 0.00002 0.00000 0.00010 0.00010 1.88277 A5 1.93783 -0.00002 0.00000 -0.00010 -0.00010 1.93773 A6 1.93783 -0.00002 0.00000 -0.00010 -0.00010 1.93773 A7 1.98748 0.00002 0.00000 0.00011 0.00011 1.98759 A8 1.98748 0.00002 0.00000 0.00011 0.00011 1.98759 A9 1.82557 -0.00002 0.00000 -0.00014 -0.00014 1.82543 A10 1.98748 0.00002 0.00000 0.00011 0.00011 1.98759 A11 1.82557 -0.00002 0.00000 -0.00014 -0.00014 1.82543 A12 1.82557 -0.00002 0.00000 -0.00014 -0.00014 1.82543 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 0.000121 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.726626D-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) 107.8691 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8691 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0294 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8691 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0294 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0294 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.874 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.874 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5973 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.874 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5973 -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 -1.014101 -0.585492 -1.241757 2 1 0 0.000000 1.170983 -1.241757 3 1 0 1.014101 -0.585492 -1.241757 4 1 0 0.823385 0.475381 1.096789 5 1 0 -0.823385 0.475381 1.096789 6 1 0 0.000000 -0.950763 1.096789 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157627 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157627 1.646770 0.000000 6 H 2.575000 3.157627 2.575000 1.646770 1.646770 7 N 2.294345 2.294345 2.294345 1.018606 1.018606 8 B 1.210042 1.210042 1.210042 2.244868 2.244868 6 7 8 6 H 0.000000 7 N 1.018606 0.000000 8 B 2.244868 1.668064 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 -1.170983 -1.241755 2 1 0 -1.014101 0.585492 -1.241755 3 1 0 1.014101 0.585492 -1.241755 4 1 0 0.000000 0.950763 1.096792 5 1 0 -0.823385 -0.475381 1.096792 6 1 0 0.823385 -0.475381 1.096792 7 7 0 0.000000 0.000000 0.731267 8 5 0 0.000000 0.000000 -0.936797 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683842 17.4992959 17.4992959 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JB2612| 18-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 Symmet ry Optimisation to 631G||0,1|H,-1.0141011206,-0.585491559,-1.24175708| H,-0.000000003,1.1709831111,-1.24175708|H,1.0141011236,-0.5854915538,- 1.24175708|H,0.8233847771,0.475381425,1.09678947|H,-0.8233847796,0.475 3814207,1.09678947|H,0.0000000025,-0.9507628474,1.09678947|N,0.,-0.000 0000006,0.73126522|B,0.,-0.0000000006,-0.93679878||Version=EM64W-G09Re vD.01|State=1-A1|HF=-83.2246901|RMSD=5.647e-009|RMSF=6.343e-005|Dipole =0.,0.,2.1895039|Quadrupole=0.1321577,0.1321577,-0.2643154,0.,0.,0.|PG =C03V [C3(B1N1),3SGV(H2)]||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 18 17:44:37 2014.