Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4732. 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:\Year 3\3rdYearLab\ns_assoc_energy_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 ----------------------------------------------------------- 1/7=10,14=-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=2,6=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=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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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 (SymmRest) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95068 1.09649 H -0.82331 -0.47534 1.09649 H 0.82331 -0.47534 1.09649 H 0. -1.17074 -1.24144 H -1.01389 0.58537 -1.24144 H 1.01389 0.58537 -1.24144 N 0. 0. 0.73116 B 0. 0. -0.93665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 estimate D2E/DX2 ! ! R2 R(2,7) 1.0185 estimate D2E/DX2 ! ! R3 R(3,7) 1.0185 estimate D2E/DX2 ! ! R4 R(4,8) 1.2098 estimate D2E/DX2 ! ! R5 R(5,8) 1.2098 estimate D2E/DX2 ! ! R6 R(6,8) 1.2098 estimate D2E/DX2 ! ! R7 R(7,8) 1.6678 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8776 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8776 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0214 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8776 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0214 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0214 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8777 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8777 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5926 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8777 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5926 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5926 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 0.950679 1.096495 2 1 0 -0.823312 -0.475340 1.096495 3 1 0 0.823312 -0.475340 1.096495 4 1 0 0.000000 -1.170738 -1.241444 5 1 0 -1.013889 0.585369 -1.241444 6 1 0 1.013889 0.585369 -1.241444 7 7 0 0.000000 0.000000 0.731157 8 5 0 0.000000 0.000000 -0.936650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646624 0.000000 3 H 1.646624 1.646624 0.000000 4 H 3.156956 2.574370 2.574370 0.000000 5 H 2.574370 2.574370 3.156956 2.027778 0.000000 6 H 2.574370 3.156956 2.574370 2.027778 2.027778 7 N 1.018461 1.018461 1.018461 2.293857 2.293857 8 B 2.244431 2.244431 2.244431 1.209763 1.209763 6 7 8 6 H 0.000000 7 N 2.293857 0.000000 8 B 1.209763 1.667807 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 0.950679 1.096495 2 1 0 -0.823312 -0.475340 1.096495 3 1 0 0.823312 -0.475340 1.096495 4 1 0 0.000000 -1.170738 -1.241444 5 1 0 -1.013889 0.585369 -1.241444 6 1 0 1.013889 0.585369 -1.241444 7 7 0 0.000000 0.000000 0.731157 8 5 0 0.000000 0.000000 -0.936650 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920758 17.5057763 17.5057763 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 40.4421131821 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-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) = -83.2246902992 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -- -14.41338 -6.67454 -0.94745 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50381 -0.34682 -0.26701 -0.26701 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18574 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45498 0.45498 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66860 0.78883 0.80142 Alpha virt. eigenvalues -- 0.80142 0.88745 0.95666 0.95666 0.99965 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44164 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66100 1.76100 1.76100 2.00519 2.08658 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27053 2.27053 2.29455 Alpha virt. eigenvalues -- 2.44339 2.44339 2.44813 2.69201 2.69201 Alpha virt. eigenvalues -- 2.72449 2.90682 2.90682 3.04081 3.16383 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 0.418933 -0.021356 -0.021356 0.003405 -0.001441 -0.001441 2 H -0.021356 0.418933 -0.021356 -0.001441 -0.001441 0.003405 3 H -0.021356 -0.021356 0.418933 -0.001441 0.003405 -0.001441 4 H 0.003405 -0.001441 -0.001441 0.766705 -0.020036 -0.020036 5 H -0.001441 -0.001441 0.003405 -0.020036 0.766705 -0.020036 6 H -0.001441 0.003405 -0.001441 -0.020036 -0.020036 0.766705 7 N 0.338533 0.338533 0.338533 -0.027571 -0.027571 -0.027571 8 B -0.017550 -0.017550 -0.017550 0.417378 0.417378 0.417378 7 8 1 H 0.338533 -0.017550 2 H 0.338533 -0.017550 3 H 0.338533 -0.017550 4 H -0.027571 0.417378 5 H -0.027571 0.417378 6 H -0.027571 0.417378 7 N 6.475645 0.182947 8 B 0.182947 3.582018 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116963 5 H -0.116963 6 H -0.116963 7 N -0.591478 8 B 0.035549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315341 8 B -0.315341 Electronic spatial extent (au): = 117.9191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5642 Tot= 5.5642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5734 YY= -15.5734 ZZ= -16.1085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3844 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= -34.2847 YYYY= -34.2847 ZZZZ= -106.6800 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5147 YYZZ= -23.5147 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044211318211D+01 E-N=-2.729720258765D+02 KE= 8.236809281229D+01 Symmetry A' KE= 7.822526091930D+01 Symmetry A" KE= 4.142831892991D+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 0.000000869 -0.000002603 2 1 -0.000000753 -0.000000435 -0.000002603 3 1 0.000000753 -0.000000435 -0.000002603 4 1 0.000000000 -0.000002262 -0.000001609 5 1 -0.000001959 0.000001131 -0.000001609 6 1 0.000001959 0.000001131 -0.000001609 7 7 0.000000000 0.000000000 0.000002905 8 5 0.000000000 0.000000000 0.000009732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009732 RMS 0.000002490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004905 RMS 0.000001824 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 0.05428 0.05428 0.06603 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19643 0.23966 0.23966 0.23966 Eigenvalues --- 0.44585 0.44585 0.44585 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.17D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 R2 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 R3 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 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 3.15170 0.00000 0.00000 -0.00002 -0.00002 3.15167 A1 1.88282 0.00000 0.00000 0.00002 0.00002 1.88284 A2 1.88282 0.00000 0.00000 0.00002 0.00002 1.88284 A3 1.93769 0.00000 0.00000 -0.00002 -0.00002 1.93767 A4 1.88282 0.00000 0.00000 0.00002 0.00002 1.88284 A5 1.93769 0.00000 0.00000 -0.00002 -0.00002 1.93767 A6 1.93769 0.00000 0.00000 -0.00002 -0.00002 1.93767 A7 1.98754 0.00000 0.00000 -0.00001 -0.00001 1.98753 A8 1.98754 0.00000 0.00000 -0.00001 -0.00001 1.98753 A9 1.82549 0.00000 0.00000 0.00001 0.00001 1.82549 A10 1.98754 0.00000 0.00000 -0.00001 -0.00001 1.98753 A11 1.82549 0.00000 0.00000 0.00001 0.00001 1.82549 A12 1.82549 0.00000 0.00000 0.00001 0.00001 1.82549 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 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000031 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-2.560190D-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) 1.6678 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8776 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8776 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0214 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8776 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0214 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0214 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8777 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8777 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5926 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8777 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5926 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5926 -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 0.950679 1.096495 2 1 0 -0.823312 -0.475340 1.096495 3 1 0 0.823312 -0.475339 1.096495 4 1 0 0.000000 -1.170738 -1.241444 5 1 0 -1.013889 0.585369 -1.241444 6 1 0 1.013889 0.585369 -1.241444 7 7 0 0.000000 0.000000 0.731157 8 5 0 0.000000 0.000000 -0.936650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646624 0.000000 3 H 1.646624 1.646624 0.000000 4 H 3.156956 2.574370 2.574370 0.000000 5 H 2.574370 2.574370 3.156956 2.027778 0.000000 6 H 2.574370 3.156956 2.574370 2.027778 2.027778 7 N 1.018461 1.018461 1.018461 2.293857 2.293857 8 B 2.244431 2.244431 2.244431 1.209763 1.209763 6 7 8 6 H 0.000000 7 N 2.293857 0.000000 8 B 1.209763 1.667807 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 0.950679 1.096495 2 1 0 -0.823312 -0.475340 1.096495 3 1 0 0.823312 -0.475340 1.096495 4 1 0 0.000000 -1.170738 -1.241444 5 1 0 -1.013889 0.585369 -1.241444 6 1 0 1.013889 0.585369 -1.241444 7 7 0 0.000000 0.000000 0.731157 8 5 0 0.000000 0.000000 -0.936650 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920758 17.5057763 17.5057763 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|NS3012|16 -Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver =9||NH3BH3 Optimisation (SymmRest)||0,1|H,-0.0000000029,0.950679,1.096 49489|H,-0.8233121639,-0.4753395034,1.09649489|H,0.8233121668,-0.47533 94983,1.09649489|H,0.0000000036,-1.17073799,-1.24144411|H,-1.013888841 8,0.585368991,-1.24144411|H,1.0138888382,0.5853689973,-1.24144411|N,0. ,-0.0000000006,0.73115689|B,0.,-0.0000000006,-0.93665011||Version=EM64 W-G09RevD.01|State=1-A1|HF=-83.2246903|RMSD=5.300e-010|RMSF=2.490e-006 |Dipole=0.,0.,2.1891354|Quadrupole=0.132616,0.132616,-0.265232,0.,0.,0 .|PG=C03V [C3(B1N1),3SGV(H2)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 16:33:40 2014.