Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 764. 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. 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 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 11-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\8. nh3bh3\m sm11 - nh3bh3 1st optimisation.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------- 1/14=-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; 1/14=-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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 3.67964 -1.69204 0. H 3.67965 -0.17883 -0.87365 H 2.25298 -0.68322 0. H 3.48127 1.0521 1.25643 H 3.47805 -0.46054 2.13105 H 4.90632 0.04102 1.25838 B 3.32298 -0.68323 0. N 3.83632 0.04273 1.2574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4713 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.8889 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.1111 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.8889 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 59.8889 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 179.8889 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -60.1111 estimate D2E/DX2 ! ! D7 D(3,7,8,4) -60.1111 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 59.8889 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 179.8889 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 3.679636 -1.692040 0.000000 2 1 0 3.679654 -0.178832 -0.873652 3 1 0 2.252981 -0.683217 0.000000 4 1 0 3.481267 1.052100 1.256427 5 1 0 3.478055 -0.460542 2.131055 6 1 0 4.906322 0.041020 1.258384 7 5 0 3.322981 -0.683230 0.000000 8 7 0 3.836324 0.042726 1.257405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747303 1.747303 0.000000 4 H 3.024609 2.468154 2.469538 0.000000 5 H 2.469538 3.024610 2.468154 1.747303 0.000000 6 H 2.468154 2.469539 3.024610 1.747303 1.747303 7 B 1.070000 1.070000 1.070000 2.148263 2.148263 8 N 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 B 2.148263 0.000000 8 N 1.070000 1.540000 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 1 0 0.124410 1.001105 -1.212222 2 1 0 -0.929187 -0.392811 -1.212222 3 1 0 0.804778 -0.608294 -1.212222 4 1 0 -0.126351 -1.000862 1.041111 5 1 0 0.929947 0.391008 1.041111 6 1 0 -0.803597 0.609854 1.041111 7 5 0 0.000000 0.000000 -0.855556 8 7 0 0.000000 0.000000 0.684444 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231581 19.8877548 19.8877548 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 42.3267007196 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= 4.95D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (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) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. 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) = -83.1815804310 A.U. after 12 cycles NFock= 12 Conv=0.33D-09 -V/T= 2.0056 ********************************************************************** 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) (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) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42400 -6.61265 -0.93310 -0.53798 -0.53798 Alpha occ. eigenvalues -- -0.51667 -0.36368 -0.26208 -0.26208 Alpha virt. eigenvalues -- 0.01545 0.08762 0.08762 0.22697 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49301 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87218 1.00146 1.00146 1.18116 Alpha virt. eigenvalues -- 1.19539 1.19539 1.45769 1.58803 1.58803 Alpha virt. eigenvalues -- 1.78680 1.96941 1.99753 1.99753 2.08956 Alpha virt. eigenvalues -- 2.08956 2.13936 2.29044 2.29044 2.34917 Alpha virt. eigenvalues -- 2.49839 2.49839 2.61469 2.71042 2.82525 Alpha virt. eigenvalues -- 2.82525 2.97288 2.97288 3.04212 3.29782 Alpha virt. eigenvalues -- 3.29782 3.36123 3.58288 3.58288 3.66030 Alpha virt. eigenvalues -- 4.10779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.736461 -0.016947 -0.016947 0.005235 -0.002682 -0.002710 2 H -0.016947 0.736461 -0.016947 -0.002710 0.005235 -0.002682 3 H -0.016947 -0.016947 0.736461 -0.002682 -0.002710 0.005235 4 H 0.005235 -0.002710 -0.002682 0.435373 -0.021025 -0.021025 5 H -0.002682 0.005235 -0.002710 -0.021025 0.435373 -0.021025 6 H -0.002710 -0.002682 0.005235 -0.021025 -0.021025 0.435373 7 B 0.427829 0.427829 0.427829 -0.029717 -0.029717 -0.029717 8 N -0.029759 -0.029759 -0.029759 0.332811 0.332811 0.332811 7 8 1 H 0.427829 -0.029759 2 H 0.427829 -0.029759 3 H 0.427829 -0.029759 4 H -0.029717 0.332811 5 H -0.029717 0.332811 6 H -0.029717 0.332811 7 B 3.628142 0.235408 8 N 0.235408 6.407333 Mulliken charges: 1 1 H -0.100479 2 H -0.100479 3 H -0.100479 4 H 0.303740 5 H 0.303740 6 H 0.303740 7 B -0.057887 8 N -0.551897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.359324 8 N 0.359324 Electronic spatial extent (au): = 107.7621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4878 Tot= 5.4878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7259 YY= -14.7259 ZZ= -16.0393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4378 YY= 0.4378 ZZ= -0.8756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6432 YYY= -1.6320 ZZZ= 14.8890 XYY= -0.6432 XXY= 1.6320 XXZ= 7.1838 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1838 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3622 YYYY= -29.3622 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.3952 YYYX= 0.0000 YYYZ= -0.9935 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2495 YYZZ= -20.2495 XXYZ= 0.9935 YYXZ= -0.3952 ZZXY= 0.0000 N-N= 4.232670071960D+01 E-N=-2.770791972247D+02 KE= 8.271474550124D+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 1 0.032460448 -0.081657753 0.005879358 2 1 0.032474222 0.045911363 -0.067777631 3 1 -0.087807735 0.003399855 0.005871907 4 1 0.015503422 -0.033854630 0.005931180 5 1 0.015634257 0.021971570 -0.026353198 6 1 -0.037086173 0.003470842 0.005851496 7 5 0.010291500 0.014553997 0.025208493 8 7 0.018530059 0.026204755 0.045388394 ------------------------------------------------------------------- Cartesian Forces: Max 0.087807735 RMS 0.036272741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087807779 RMS 0.032319561 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.83624124D-02 EMin= 3.69149266D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06241340 RMS(Int)= 0.00097788 Iteration 2 RMS(Cart)= 0.00138370 RMS(Int)= 0.00017421 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017421 ClnCor: largest displacement from symmetrization is 4.14D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R2 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R3 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R4 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R5 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R6 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R7 2.91018 0.03774 0.00000 0.07942 0.07942 2.98960 A1 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A2 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A3 1.91063 -0.00686 0.00000 -0.02235 -0.02261 1.88802 A4 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A5 1.91063 -0.00686 0.00000 -0.02235 -0.02261 1.88802 A6 1.91063 -0.00686 0.00000 -0.02235 -0.02261 1.88802 A7 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A8 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A9 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A10 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A11 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A12 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 D1 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D2 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D3 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D4 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D5 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D6 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D7 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D8 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D9 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 Item Value Threshold Converged? Maximum Force 0.087808 0.000450 NO RMS Force 0.032320 0.000300 NO Maximum Displacement 0.163035 0.001800 NO RMS Displacement 0.062100 0.001200 NO Predicted change in Energy=-3.501601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.709783 -1.772889 0.002605 2 1 0 3.709845 -0.136180 -0.942366 3 1 0 2.166707 -0.681697 0.002580 4 1 0 3.509022 1.032744 1.290778 5 1 0 3.505974 -0.421233 2.131468 6 1 0 4.878822 0.060910 1.292633 7 5 0 3.314858 -0.694718 -0.019898 8 7 0 3.842209 0.051050 1.271822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.889917 0.000000 3 H 1.889917 1.889917 0.000000 4 H 3.093747 2.528565 2.529935 0.000000 5 H 2.529935 3.093747 2.528565 1.679529 0.000000 6 H 2.528565 2.529935 3.093747 1.679529 1.679529 7 B 1.148445 1.148445 1.148445 2.177084 2.177084 8 N 2.226029 2.226029 2.226029 1.036868 1.036868 6 7 8 6 H 0.000000 7 B 2.177084 0.000000 8 N 1.036868 1.582027 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 1 0 0.991046 0.456534 -1.238628 2 1 0 -0.890893 0.630004 -1.238628 3 1 0 -0.100153 -1.086538 -1.238628 4 1 0 -0.881486 -0.404047 1.068815 5 1 0 0.790658 -0.561366 1.068815 6 1 0 0.090828 0.965413 1.068815 7 5 0 0.000000 0.000000 -0.880396 8 7 0 0.000000 0.000000 0.701631 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4430406 18.9025833 18.9025833 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 41.5283816661 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= 6.73D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\8. nh3bh3\msm11 - nh3bh3 1st optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.873852 0.000000 0.000000 0.486192 Ang= 58.18 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=2589559. 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) = -83.2161224716 A.U. after 11 cycles NFock= 11 Conv=0.46D-09 -V/T= 2.0083 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 0.013256692 -0.029265543 0.004765128 2 1 0.013267767 0.018751850 -0.022961987 3 1 -0.032010649 0.002755253 0.004758721 4 1 0.005723710 -0.013171733 0.001809438 5 1 0.005778726 0.008114068 -0.010502264 6 1 -0.014326306 0.001064216 0.001775913 7 5 -0.001281050 -0.001811632 -0.003137872 8 7 0.009591110 0.013563521 0.023492922 ------------------------------------------------------------------- Cartesian Forces: Max 0.032010649 RMS 0.013898424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032126839 RMS 0.012421891 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.45D-02 DEPred=-3.50D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05573 0.05573 0.06044 0.06044 Eigenvalues --- 0.15662 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16129 0.27661 0.37130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38480 RFO step: Lambda=-1.64817204D-03 EMin= 3.69149273D-03 Quartic linear search produced a step of 0.80871. Iteration 1 RMS(Cart)= 0.05500909 RMS(Int)= 0.00232058 Iteration 2 RMS(Cart)= 0.00288779 RMS(Int)= 0.00097225 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00097222 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097222 ClnCor: largest displacement from symmetrization is 1.48D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R2 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R3 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R4 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R5 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R6 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R7 2.98960 0.02030 0.06423 0.04065 0.10488 3.09447 A1 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A2 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A3 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A4 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A5 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A6 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A7 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86895 A8 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86895 A9 1.93278 0.00223 0.01791 0.00035 0.01790 1.95067 A10 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86895 A11 1.93278 0.00223 0.01791 0.00035 0.01790 1.95067 A12 1.93278 0.00223 0.01791 0.00035 0.01790 1.95067 D1 3.13970 0.00000 0.00004 0.00118 0.00122 3.14092 D2 -1.04909 0.00000 0.00004 0.00118 0.00122 -1.04787 D3 1.04531 0.00000 0.00004 0.00118 0.00122 1.04653 D4 1.04531 0.00000 0.00004 0.00118 0.00122 1.04653 D5 3.13970 0.00000 0.00004 0.00118 0.00122 3.14092 D6 -1.04909 0.00000 0.00004 0.00118 0.00122 -1.04787 D7 -1.04909 0.00000 0.00004 0.00118 0.00122 -1.04787 D8 1.04531 0.00000 0.00004 0.00118 0.00122 1.04653 D9 3.13970 0.00000 0.00004 0.00118 0.00122 3.14092 Item Value Threshold Converged? Maximum Force 0.032127 0.000450 NO RMS Force 0.012422 0.000300 NO Maximum Displacement 0.136867 0.001800 NO RMS Displacement 0.054684 0.001200 NO Predicted change in Energy=-6.141044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.744429 -1.837461 0.023090 2 1 0 3.745462 -0.086840 -0.988043 3 1 0 2.094280 -0.669525 0.022471 4 1 0 3.528577 1.013127 1.312845 5 1 0 3.526721 -0.393156 2.125513 6 1 0 4.853809 0.074072 1.313971 7 5 0 3.299045 -0.717080 -0.058630 8 7 0 3.844897 0.054850 1.278404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.021649 0.000000 3 H 2.021649 2.021649 0.000000 4 H 3.136225 2.559503 2.559999 0.000000 5 H 2.559999 3.136225 2.559503 1.624212 0.000000 6 H 2.559503 2.559999 3.136225 1.624212 1.624212 7 B 1.208428 1.208428 1.208428 2.219739 2.219739 8 N 2.273048 2.273048 2.273048 1.009722 1.009722 6 7 8 6 H 0.000000 7 B 2.219739 0.000000 8 N 1.009722 1.637526 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 1 0 1.060372 0.487817 -1.232938 2 1 0 -0.952648 0.674401 -1.232938 3 1 0 -0.107724 -1.162218 -1.232938 4 1 0 -0.852175 -0.391346 1.091958 5 1 0 0.765004 -0.542332 1.091958 6 1 0 0.087172 0.933679 1.091958 7 5 0 0.000000 0.000000 -0.919978 8 7 0 0.000000 0.000000 0.717547 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5643795 17.9789573 17.9789573 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.8588876180 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= 8.13D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\8. nh3bh3\msm11 - nh3bh3 1st optimisation.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=2589559. 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) = -83.2242423337 A.U. after 10 cycles NFock= 10 Conv=0.63D-09 -V/T= 2.0095 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 0.000304554 -0.000842921 0.000014682 2 1 0.000307830 0.000431869 -0.000722650 3 1 -0.000896224 0.000009641 0.000012692 4 1 -0.003393642 0.007786959 -0.001062120 5 1 -0.003406820 -0.004804037 0.006212608 6 1 0.008472811 -0.000617926 -0.001054152 7 5 -0.001894500 -0.002679156 -0.004640473 8 7 0.000505992 0.000715571 0.001239414 ------------------------------------------------------------------- Cartesian Forces: Max 0.008472811 RMS 0.003271471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008417129 RMS 0.003104941 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.12D-03 DEPred=-6.14D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2623D-01 Trust test= 1.32D+00 RLast= 2.75D-01 DXMaxT set to 8.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06613 0.06613 Eigenvalues --- 0.14723 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16193 0.23387 0.34130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42295 RFO step: Lambda=-7.35224343D-04 EMin= 3.69148566D-03 Quartic linear search produced a step of -0.02962. Iteration 1 RMS(Cart)= 0.00987251 RMS(Int)= 0.00006125 Iteration 2 RMS(Cart)= 0.00005569 RMS(Int)= 0.00002964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002964 ClnCor: largest displacement from symmetrization is 9.30D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R2 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R3 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R4 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R5 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R6 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R7 3.09447 0.00653 -0.00311 0.02816 0.02505 3.11953 A1 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A2 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A3 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A4 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A5 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A6 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A7 1.86895 0.00148 0.00056 0.00761 0.00815 1.87710 A8 1.86895 0.00148 0.00056 0.00761 0.00815 1.87710 A9 1.95067 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A10 1.86895 0.00148 0.00056 0.00761 0.00815 1.87710 A11 1.95067 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A12 1.95067 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 D1 3.14092 0.00000 -0.00004 0.00019 0.00015 3.14107 D2 -1.04787 0.00000 -0.00004 0.00019 0.00015 -1.04772 D3 1.04653 0.00000 -0.00004 0.00019 0.00015 1.04668 D4 1.04653 0.00000 -0.00004 0.00019 0.00015 1.04668 D5 3.14092 0.00000 -0.00004 0.00019 0.00015 3.14107 D6 -1.04787 0.00000 -0.00004 0.00019 0.00015 -1.04772 D7 -1.04787 0.00000 -0.00004 0.00019 0.00015 -1.04772 D8 1.04653 0.00000 -0.00004 0.00019 0.00015 1.04668 D9 3.14092 0.00000 -0.00004 0.00019 0.00015 3.14107 Item Value Threshold Converged? Maximum Force 0.008417 0.000450 NO RMS Force 0.003105 0.000300 NO Maximum Displacement 0.025374 0.001800 NO RMS Displacement 0.009858 0.001200 NO Predicted change in Energy=-3.768762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.744305 -1.843134 0.019755 2 1 0 3.745455 -0.086974 -0.994624 3 1 0 2.088973 -0.671410 0.019064 4 1 0 3.524103 1.025787 1.312989 5 1 0 3.522362 -0.399443 2.136549 6 1 0 4.867236 0.074196 1.314044 7 5 0 3.297258 -0.719607 -0.063008 8 7 0 3.847529 0.058572 1.284851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028068 0.000000 3 H 2.028068 2.028068 0.000000 4 H 3.154623 2.571442 2.571831 0.000000 5 H 2.571831 3.154623 2.571442 1.646066 0.000000 6 H 2.571442 2.571831 3.154623 1.646066 1.646066 7 B 1.212028 1.212028 1.212028 2.234105 2.234105 8 N 2.286397 2.286397 2.286397 1.020245 1.020245 6 7 8 6 H 0.000000 7 B 2.234105 0.000000 8 N 1.020245 1.650784 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 1 0 1.063768 0.489303 -1.239817 2 1 0 -0.955633 0.676599 -1.239817 3 1 0 -0.108135 -1.165902 -1.239817 4 1 0 -0.863606 -0.396690 1.095112 5 1 0 0.775347 -0.549559 1.095112 6 1 0 0.088259 0.946250 1.095112 7 5 0 0.000000 0.000000 -0.926781 8 7 0 0.000000 0.000000 0.724003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4991620 17.7328306 17.7328306 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.5593395627 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= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\8. nh3bh3\msm11 - nh3bh3 1st optimisation.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=2589559. 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) = -83.2246198808 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000186802 0.000770450 0.000141197 2 1 -0.000185635 -0.000263771 0.000737822 3 1 0.000788664 0.000081927 0.000140481 4 1 0.000176062 -0.001115032 -0.000351121 5 1 0.000180254 0.000250481 -0.001141201 6 1 -0.001109958 -0.000201231 -0.000353681 7 5 -0.001434527 -0.002028672 -0.003513791 8 7 0.001771943 0.002505848 0.004340293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340293 RMS 0.001484859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054866 RMS 0.000758252 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.78D-04 DEPred=-3.77D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 1.3895D+00 1.4474D-01 Trust test= 1.00D+00 RLast= 4.82D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05465 0.05465 0.06621 0.06621 Eigenvalues --- 0.13619 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20739 0.35572 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50030 RFO step: Lambda=-5.97000196D-05 EMin= 3.69148088D-03 Quartic linear search produced a step of 0.01568. Iteration 1 RMS(Cart)= 0.00210398 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 8.67D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R2 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R3 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R4 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R5 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R6 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R7 3.11953 0.00305 0.00039 0.01392 0.01432 3.13385 A1 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A2 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A3 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A4 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A5 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A6 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A7 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A8 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A9 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A10 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A11 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A12 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 D1 3.14107 0.00000 0.00000 0.00027 0.00027 3.14134 D2 -1.04772 0.00000 0.00000 0.00027 0.00027 -1.04745 D3 1.04668 0.00000 0.00000 0.00027 0.00027 1.04695 D4 1.04668 0.00000 0.00000 0.00027 0.00027 1.04695 D5 3.14107 0.00000 0.00000 0.00027 0.00027 3.14134 D6 -1.04772 0.00000 0.00000 0.00027 0.00027 -1.04745 D7 -1.04772 0.00000 0.00000 0.00027 0.00027 -1.04745 D8 1.04668 0.00000 0.00000 0.00027 0.00027 1.04695 D9 3.14107 0.00000 0.00000 0.00027 0.00027 3.14134 Item Value Threshold Converged? Maximum Force 0.003055 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.005902 0.001800 NO RMS Displacement 0.002102 0.001200 NO Predicted change in Energy=-2.988945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.744208 -1.844098 0.019291 2 1 0 3.745562 -0.087039 -0.995691 3 1 0 2.088096 -0.671606 0.018475 4 1 0 3.524215 1.026266 1.313756 5 1 0 3.522726 -0.399195 2.137347 6 1 0 4.867650 0.074728 1.314658 7 5 0 3.295983 -0.721410 -0.066131 8 7 0 3.848779 0.060341 1.287914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029149 0.000000 3 H 2.029149 2.029149 0.000000 4 H 3.156426 2.573322 2.573511 0.000000 5 H 2.573511 3.156426 2.573322 1.646281 0.000000 6 H 2.573322 2.573511 3.156426 1.646281 1.646281 7 B 1.211871 1.211871 1.211871 2.238426 2.238426 8 N 2.290683 2.290683 2.290683 1.019323 1.019323 6 7 8 6 H 0.000000 7 B 2.238426 0.000000 8 N 1.019323 1.658360 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 1 0 1.064387 0.489451 -1.241083 2 1 0 -0.956071 0.677061 -1.241083 3 1 0 -0.108317 -1.166512 -1.241083 4 1 0 -0.863654 -0.396882 1.095601 5 1 0 0.775537 -0.549506 1.095601 6 1 0 0.088117 0.946387 1.095601 7 5 0 0.000000 0.000000 -0.931006 8 7 0 0.000000 0.000000 0.727354 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4443356 17.6278251 17.6278251 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.5011468908 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= 8.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\8. nh3bh3\msm11 - nh3bh3 1st optimisation.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. 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) = -83.2246655858 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 -0.000221531 0.000775824 0.000086061 2 1 -0.000221611 -0.000313324 0.000714907 3 1 0.000805306 0.000049652 0.000086108 4 1 0.000077686 -0.000523639 -0.000173219 5 1 0.000079518 0.000110516 -0.000540090 6 1 -0.000519593 -0.000099358 -0.000174339 7 5 -0.000889331 -0.001257667 -0.002178360 8 7 0.000889556 0.001257997 0.002178931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178931 RMS 0.000845216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581490 RMS 0.000449565 Search for a local minimum. Step number 5 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 4 5 DE= -4.57D-05 DEPred=-2.99D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.3895D+00 5.1191D-02 Trust test= 1.53D+00 RLast= 1.71D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08537 0.15461 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19420 0.31657 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48564106D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13214 -1.13214 Iteration 1 RMS(Cart)= 0.00226988 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 6.61D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R2 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R3 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R4 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R5 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R6 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R7 3.13385 0.00158 0.01621 0.00020 0.01641 3.15025 A1 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A2 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A3 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A4 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A5 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A6 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A7 1.87993 0.00018 0.00320 0.00006 0.00325 1.88318 A8 1.87993 0.00018 0.00320 0.00006 0.00325 1.88318 A9 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A10 1.87993 0.00018 0.00320 0.00006 0.00325 1.88318 A11 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A12 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 D1 3.14134 0.00000 0.00030 -0.00002 0.00028 -3.14156 D2 -1.04745 0.00000 0.00030 -0.00002 0.00028 -1.04717 D3 1.04695 0.00000 0.00030 -0.00002 0.00028 1.04723 D4 1.04695 0.00000 0.00030 -0.00002 0.00028 1.04723 D5 3.14134 0.00000 0.00030 -0.00002 0.00028 -3.14156 D6 -1.04745 0.00000 0.00030 -0.00002 0.00028 -1.04717 D7 -1.04745 0.00000 0.00030 -0.00002 0.00028 -1.04717 D8 1.04695 0.00000 0.00030 -0.00002 0.00028 1.04723 D9 3.14134 0.00000 0.00030 -0.00002 0.00028 -3.14156 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.007442 0.001800 NO RMS Displacement 0.002269 0.001200 NO Predicted change in Energy=-2.142133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.743817 -1.843938 0.019005 2 1 0 3.745384 -0.087517 -0.995696 3 1 0 2.088377 -0.671696 0.018059 4 1 0 3.524153 1.026745 1.314252 5 1 0 3.522925 -0.399191 2.138010 6 1 0 4.868123 0.075107 1.314993 7 5 0 3.294375 -0.723684 -0.070069 8 7 0 3.850066 0.062160 1.291066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028457 0.000000 3 H 2.028457 2.028457 0.000000 4 H 3.157015 2.574176 2.574155 0.000000 5 H 2.574155 3.157015 2.574176 1.646777 0.000000 6 H 2.574176 2.574155 3.157015 1.646777 1.646777 7 B 1.210331 1.210331 1.210331 2.243468 2.243468 8 N 2.294045 2.294045 2.294045 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243468 0.000000 8 N 1.018421 1.667043 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 1 0 1.064079 0.489165 -1.241587 2 1 0 -0.955669 0.676936 -1.241587 3 1 0 -0.108410 -1.166102 -1.241587 4 1 0 -0.863847 -0.397147 1.095997 5 1 0 0.775863 -0.549540 1.095997 6 1 0 0.087984 0.946687 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570225 17.5156257 17.5156257 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4454099093 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\msm11\Desktop\msm11 - 3rd year lab - inorganic\8. nh3bh3\msm11 - nh3bh3 1st optimisation.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. 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) = -83.2246885698 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 -0.000075707 0.000222062 0.000003826 2 1 -0.000076319 -0.000107281 0.000194219 3 1 0.000234604 0.000001988 0.000004204 4 1 0.000011051 0.000036100 0.000038635 5 1 0.000010845 0.000015552 0.000050585 6 1 0.000030350 0.000022232 0.000038757 7 5 -0.000116691 -0.000165017 -0.000285817 8 7 -0.000018133 -0.000025637 -0.000044409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285817 RMS 0.000111696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233373 RMS 0.000082952 Search for a local minimum. Step number 6 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 4 5 6 DE= -2.30D-05 DEPred=-2.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.3895D+00 6.1930D-02 Trust test= 1.07D+00 RLast= 2.06D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05525 0.05525 0.06681 0.06681 Eigenvalues --- 0.08279 0.15695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19078 0.26637 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.93704252D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36772 -0.71865 0.35093 Iteration 1 RMS(Cart)= 0.00036955 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 6.18D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28719 -0.00023 -0.00097 -0.00006 -0.00102 2.28617 R2 2.28719 -0.00023 -0.00097 -0.00006 -0.00102 2.28617 R3 2.28719 -0.00023 -0.00097 -0.00006 -0.00102 2.28617 R4 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R5 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R6 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R7 3.15025 0.00010 0.00101 0.00034 0.00135 3.15160 A1 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A2 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A3 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A4 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A5 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A6 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A7 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A8 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A9 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A10 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A11 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A12 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 D1 -3.14156 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D2 -1.04717 0.00000 0.00001 -0.00003 -0.00002 -1.04719 D3 1.04723 0.00000 0.00001 -0.00003 -0.00002 1.04721 D4 1.04723 0.00000 0.00001 -0.00003 -0.00002 1.04721 D5 -3.14156 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D6 -1.04717 0.00000 0.00001 -0.00003 -0.00002 -1.04719 D7 -1.04717 0.00000 0.00001 -0.00003 -0.00002 -1.04719 D8 1.04723 0.00000 0.00001 -0.00003 -0.00002 1.04721 D9 -3.14156 0.00000 0.00001 -0.00003 -0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.049051D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2103 -DE/DX = -0.0002 ! ! R2 R(2,7) 1.2103 -DE/DX = -0.0002 ! ! R3 R(3,7) 1.2103 -DE/DX = -0.0002 ! ! R4 R(4,8) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.667 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.854 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.854 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.6223 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.854 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.6223 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.6223 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8983 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8983 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0017 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8983 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0017 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0017 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9983 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9983 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0017 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 60.0017 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) -179.9983 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -59.9983 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -59.9983 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 60.0017 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -179.9983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.743817 -1.843938 0.019005 2 1 0 3.745384 -0.087517 -0.995696 3 1 0 2.088377 -0.671696 0.018059 4 1 0 3.524153 1.026745 1.314252 5 1 0 3.522925 -0.399191 2.138010 6 1 0 4.868123 0.075107 1.314993 7 5 0 3.294375 -0.723684 -0.070069 8 7 0 3.850066 0.062160 1.291066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028457 0.000000 3 H 2.028457 2.028457 0.000000 4 H 3.157015 2.574176 2.574155 0.000000 5 H 2.574155 3.157015 2.574176 1.646777 0.000000 6 H 2.574176 2.574155 3.157015 1.646777 1.646777 7 B 1.210331 1.210331 1.210331 2.243468 2.243468 8 N 2.294045 2.294045 2.294045 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243468 0.000000 8 N 1.018421 1.667043 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 1 0 1.064079 0.489165 -1.241587 2 1 0 -0.955669 0.676936 -1.241587 3 1 0 -0.108410 -1.166102 -1.241587 4 1 0 -0.863847 -0.397147 1.095997 5 1 0 0.775863 -0.549540 1.095997 6 1 0 0.087984 0.946687 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570225 17.5156257 17.5156257 ********************************************************************** 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 -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40167 3.63740 Alpha virt. eigenvalues -- 4.11372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020019 -0.020019 0.003408 -0.001445 -0.001445 2 H -0.020019 0.766817 -0.020019 -0.001445 0.003408 -0.001445 3 H -0.020019 -0.020019 0.766817 -0.001445 -0.001445 0.003408 4 H 0.003408 -0.001445 -0.001445 0.418829 -0.021342 -0.021342 5 H -0.001445 0.003408 -0.001445 -0.021342 0.418829 -0.021342 6 H -0.001445 -0.001445 0.003408 -0.021342 -0.021342 0.418829 7 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 8 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 7 8 1 H 0.417309 -0.027581 2 H 0.417309 -0.027581 3 H 0.417309 -0.027581 4 H -0.017585 0.338568 5 H -0.017585 0.338568 6 H -0.017585 0.338568 7 B 3.582429 0.183206 8 N 0.183206 6.475016 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 B 0.035193 8 N -0.591184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315880 8 N 0.315880 Electronic spatial extent (au): = 117.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4373 YYY= 1.5320 ZZZ= 18.3894 XYY= 0.4373 XXY= -1.5320 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6651 XXXY= 0.0000 XXXZ= -0.2150 YYYX= 0.0000 YYYZ= 0.7533 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= -0.7533 YYXZ= 0.2150 ZZXY= 0.0000 N-N= 4.044540990934D+01 E-N=-2.729768023751D+02 KE= 8.236710194707D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MSM11|11- Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf =conver=9||Title Card Required||0,1|H,3.7438169533,-1.8439384533,0.019 0047587|H,3.7453839486,-0.087516755,-0.9956959213|H,2.0883765356,-0.67 16956303,0.018058774|H,3.5241528549,1.0267452513,1.3142523971|H,3.5229 254998,-0.3991910079,2.1380103654|H,4.8681232388,0.0751066798,1.314992 9544|B,3.2943751906,-0.7236840095,-0.0700694049|N,3.8500658728,0.06216 03652,1.291065857||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246886|R MSD=8.308e-010|RMSF=1.117e-004|Dipole=0.7300445,1.0324114,1.7882059|Qu adrupole=0.0892538,0.0446293,-0.1338831,-0.0631135,-0.1093169,-0.15459 33|PG=C03 [C3(B1N1),X(H6)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 14:14:36 2013.