Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7276. 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 01-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_bh3nh3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 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=2,38=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=2,38=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; ---------- bh3nh3 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.25419 -0.76051 -0.40623 H 0.25421 0.7527 -1.27988 H -1.17246 0.24832 -0.40623 H 0.05582 1.98363 0.85019 H 0.05261 0.47099 1.72482 H 1.48088 0.97255 0.85215 N 0.41088 0.97426 0.85117 B -0.10246 0.2483 -0.40623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.07 estimate D2E/DX2 ! ! R2 R(2,8) 1.07 estimate D2E/DX2 ! ! R3 R(3,8) 1.07 estimate D2E/DX2 ! ! R4 R(4,7) 1.07 estimate D2E/DX2 ! ! R5 R(5,7) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(4,7,5) 109.4713 estimate D2E/DX2 ! ! A2 A(4,7,6) 109.4712 estimate D2E/DX2 ! ! A3 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(5,7,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,8,2) 109.4712 estimate D2E/DX2 ! ! A8 A(1,8,3) 109.4712 estimate D2E/DX2 ! ! A9 A(1,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(2,8,3) 109.4712 estimate D2E/DX2 ! ! A11 A(2,8,7) 109.4713 estimate D2E/DX2 ! ! A12 A(3,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.8889 estimate D2E/DX2 ! ! D2 D(4,7,8,2) 59.8889 estimate D2E/DX2 ! ! D3 D(4,7,8,3) -60.1111 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.1111 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 179.8889 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 59.8889 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.8889 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -60.1111 estimate D2E/DX2 ! ! D9 D(6,7,8,3) 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 0.254193 -0.760508 -0.406233 2 1 0 0.254211 0.752701 -1.279884 3 1 0 -1.172462 0.248316 -0.406233 4 1 0 0.055824 1.983632 0.850195 5 1 0 0.052611 0.470990 1.724822 6 1 0 1.480879 0.972552 0.852151 7 7 0 0.410880 0.974259 0.851172 8 5 0 -0.102462 0.248302 -0.406233 --------------------------------------------------------------------- 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 N 2.148263 2.148263 2.148263 1.070000 1.070000 8 B 1.070000 1.070000 1.070000 2.148263 2.148263 6 7 8 6 H 0.000000 7 N 1.070000 0.000000 8 B 2.148263 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 0.048569 1.007636 -1.212222 2 1 0 -0.896923 -0.461756 -1.212222 3 1 0 0.848354 -0.545880 -1.212222 4 1 0 -0.050523 -1.007540 1.041111 5 1 0 0.897817 0.460016 1.041111 6 1 0 -0.847294 0.547524 1.041111 7 7 0 0.000000 0.000000 0.684444 8 5 0 0.000000 0.000000 -0.855556 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231586 19.8877547 19.8877547 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 42.3267007185 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=2589679. 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) = -83.1815803796 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -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 N -0.029759 -0.029759 -0.029759 0.332811 0.332811 0.332811 8 B 0.427829 0.427829 0.427829 -0.029717 -0.029717 -0.029717 7 8 1 H -0.029759 0.427829 2 H -0.029759 0.427829 3 H -0.029759 0.427829 4 H 0.332811 -0.029717 5 H 0.332811 -0.029717 6 H 0.332811 -0.029717 7 N 6.407333 0.235408 8 B 0.235408 3.628142 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 N -0.551897 8 B -0.057886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.359324 8 B -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= 0.2604 YYY= -1.7347 ZZZ= 14.8890 XYY= -0.2604 XXY= 1.7347 XXZ= 7.1839 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1839 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3622 YYYY= -29.3622 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.1620 YYYX= 0.0000 YYYZ= -1.0569 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2495 YYZZ= -20.2495 XXYZ= 1.0569 YYXZ= -0.1620 ZZXY= 0.0000 N-N= 4.232670071850D+01 E-N=-2.770791954515D+02 KE= 8.271474479112D+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 0.032460650 -0.081657880 0.005879440 2 1 0.032474277 0.045911601 -0.067777697 3 1 -0.087807914 0.003399852 0.005872078 4 1 0.015503401 -0.033854248 0.005931022 5 1 0.015633954 0.021971439 -0.026352944 6 1 -0.037085805 0.003470652 0.005851508 7 7 0.018529922 0.026204570 0.045388066 8 5 0.010291516 0.014554014 0.025208527 ------------------------------------------------------------------- Cartesian Forces: Max 0.087807914 RMS 0.036272727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087807963 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=-6.83624096D-02 EMin= 3.69149203D-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)= 0.06241329 RMS(Int)= 0.00097789 Iteration 2 RMS(Cart)= 0.00138372 RMS(Int)= 0.00017422 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 3.63D-08 for atom 2. 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 -0.00688 0.00000 -0.02240 -0.02265 1.88798 A2 1.91063 -0.00688 0.00000 -0.02240 -0.02265 1.88798 A3 1.91063 0.00688 0.00000 0.02240 0.02214 1.93278 A4 1.91063 -0.00688 0.00000 -0.02240 -0.02265 1.88798 A5 1.91063 0.00688 0.00000 0.02240 0.02214 1.93278 A6 1.91063 0.00688 0.00000 0.02240 0.02214 1.93278 A7 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A8 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A9 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A10 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A11 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A12 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 D1 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D2 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D3 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D4 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D5 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D6 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D7 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D8 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 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 0.163036 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 0.284341 -0.841357 -0.403628 2 1 0 0.284401 0.795353 -1.348598 3 1 0 -1.258737 0.249835 -0.403652 4 1 0 0.083578 1.964276 0.884545 5 1 0 0.080531 0.510299 1.725235 6 1 0 1.453379 0.992442 0.886400 7 7 0 0.416766 0.982582 0.865589 8 5 0 -0.110585 0.236814 -0.426131 --------------------------------------------------------------------- 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 2.528564 2.529934 0.000000 5 H 2.529934 3.093747 2.528564 1.679529 0.000000 6 H 2.528564 2.529934 3.093747 1.679529 1.679529 7 N 2.226028 2.226028 2.226028 1.036869 1.036869 8 B 1.148445 1.148445 1.148445 2.177084 2.177084 6 7 8 6 H 0.000000 7 N 1.036869 0.000000 8 B 2.177084 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 0.456535 -1.238628 2 1 0 -0.890894 0.630004 -1.238628 3 1 0 -0.100152 -1.086538 -1.238628 4 1 0 -0.881487 -0.404047 1.068815 5 1 0 0.790658 -0.561367 1.068815 6 1 0 0.090829 0.965413 1.068815 7 7 0 0.000000 0.000000 0.701631 8 5 0 0.000000 0.000000 -0.880396 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4429850 18.9025903 18.9025903 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 41.5283806753 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: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_bh3nh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.854887 0.000000 0.000000 0.518814 Ang= 62.51 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=2589679. 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) = -83.2161224751 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -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 0.013256641 -0.029265459 0.004765073 2 1 0.013267700 0.018751773 -0.022961942 3 1 -0.032010553 0.002755216 0.004758677 4 1 0.005723808 -0.013171963 0.001809485 5 1 0.005778840 0.008114212 -0.010502439 6 1 -0.014326555 0.001064249 0.001775950 7 7 0.009591201 0.013563650 0.023493146 8 5 -0.001281082 -0.001811677 -0.003137950 ------------------------------------------------------------------- Cartesian Forces: Max 0.032010553 RMS 0.013898452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032126744 RMS 0.012421900 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=-1.64807742D-03 EMin= 3.69149209D-03 Quartic linear search produced a step of 0.80869. Iteration 1 RMS(Cart)= 0.05500796 RMS(Int)= 0.00232043 Iteration 2 RMS(Cart)= 0.00288760 RMS(Int)= 0.00097219 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00097216 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097216 ClnCor: largest displacement from symmetrization is 1.29D-07 for atom 2. 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 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86895 A2 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86895 A3 1.93278 0.00223 0.01791 0.00035 0.01790 1.95067 A4 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86895 A5 1.93278 0.00223 0.01791 0.00035 0.01790 1.95067 A6 1.93278 0.00223 0.01791 0.00035 0.01790 1.95067 A7 1.93270 0.00517 0.01784 0.03338 0.04895 1.98165 A8 1.93270 0.00517 0.01784 0.03338 0.04895 1.98165 A9 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A10 1.93270 0.00517 0.01784 0.03338 0.04895 1.98165 A11 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A12 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 D1 3.13970 0.00000 0.00004 0.00118 0.00122 3.14092 D2 1.04531 0.00000 0.00004 0.00118 0.00122 1.04653 D3 -1.04909 0.00000 0.00004 0.00118 0.00122 -1.04787 D4 -1.04909 0.00000 0.00004 0.00118 0.00122 -1.04787 D5 3.13970 0.00000 0.00004 0.00118 0.00122 3.14092 D6 1.04531 0.00000 0.00004 0.00118 0.00122 1.04653 D7 1.04531 0.00000 0.00004 0.00118 0.00122 1.04653 D8 -1.04909 0.00000 0.00004 0.00118 0.00122 -1.04787 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 0.136864 0.001800 NO RMS Displacement 0.054682 0.001200 NO Predicted change in Energy=-6.141140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.318984 -0.905928 -0.383143 2 1 0 0.320019 0.844690 -1.394275 3 1 0 -1.331162 0.262007 -0.383763 4 1 0 0.103133 1.944659 0.906613 5 1 0 0.101279 0.538375 1.719281 6 1 0 1.428366 1.005605 0.907738 7 7 0 0.419454 0.986383 0.872172 8 5 0 -0.126398 0.214453 -0.464862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.021646 0.000000 3 H 2.021646 2.021646 0.000000 4 H 3.136225 2.559503 2.559998 0.000000 5 H 2.559998 3.136225 2.559503 1.624213 0.000000 6 H 2.559503 2.559998 3.136225 1.624213 1.624213 7 N 2.273048 2.273048 2.273048 1.009722 1.009722 8 B 1.208427 1.208427 1.208427 2.219739 2.219739 6 7 8 6 H 0.000000 7 N 1.009722 0.000000 8 B 2.219739 1.637525 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 1.060371 0.487816 -1.232939 2 1 0 -0.952646 0.674400 -1.232939 3 1 0 -0.107724 -1.162216 -1.232939 4 1 0 -0.852175 -0.391347 1.091958 5 1 0 0.765004 -0.542332 1.091958 6 1 0 0.087171 0.933679 1.091958 7 7 0 0.000000 0.000000 0.717547 8 5 0 0.000000 0.000000 -0.919978 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5645069 17.9789668 17.9789668 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 40.8589009858 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: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_bh3nh3_opt.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=2589679. 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) = -83.2242423287 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -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 0.000304855 -0.000843457 0.000014858 2 1 0.000308126 0.000432293 -0.000723027 3 1 -0.000896831 0.000009741 0.000012871 4 1 -0.003393578 0.007786831 -0.001062083 5 1 -0.003406750 -0.004803945 0.006212516 6 1 0.008472669 -0.000617903 -0.001054118 7 7 0.000506019 0.000715611 0.001239482 8 5 -0.001894510 -0.002679170 -0.004640499 ------------------------------------------------------------------- Cartesian Forces: Max 0.008472669 RMS 0.003271448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008416989 RMS 0.003104918 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 8.2621D-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=-7.35250749D-04 EMin= 3.69148519D-03 Quartic linear search produced a step of -0.02961. Iteration 1 RMS(Cart)= 0.00987250 RMS(Int)= 0.00006124 Iteration 2 RMS(Cart)= 0.00005569 RMS(Int)= 0.00002962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002962 ClnCor: largest displacement from symmetrization is 9.51D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28360 0.00090 -0.00336 0.01016 0.00681 2.29040 R2 2.28360 0.00090 -0.00336 0.01016 0.00681 2.29040 R3 2.28360 0.00090 -0.00336 0.01016 0.00681 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 -0.00310 0.02816 0.02506 3.11953 A1 1.86895 0.00148 0.00056 0.00761 0.00815 1.87710 A2 1.86895 0.00148 0.00056 0.00761 0.00815 1.87710 A3 1.95067 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A4 1.86895 0.00148 0.00056 0.00761 0.00815 1.87710 A5 1.95067 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A6 1.95067 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A7 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A8 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A9 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A10 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A11 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A12 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 D1 3.14092 0.00000 -0.00004 0.00019 0.00015 3.14107 D2 1.04653 0.00000 -0.00004 0.00019 0.00015 1.04668 D3 -1.04787 0.00000 -0.00004 0.00019 0.00015 -1.04772 D4 -1.04787 0.00000 -0.00004 0.00019 0.00015 -1.04772 D5 3.14092 0.00000 -0.00004 0.00019 0.00015 3.14107 D6 1.04653 0.00000 -0.00004 0.00019 0.00015 1.04668 D7 1.04653 0.00000 -0.00004 0.00019 0.00015 1.04668 D8 -1.04787 0.00000 -0.00004 0.00019 0.00015 -1.04772 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 0.025373 0.001800 NO RMS Displacement 0.009858 0.001200 NO Predicted change in Energy=-3.768809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.318861 -0.911602 -0.386477 2 1 0 0.320012 0.844558 -1.400856 3 1 0 -1.336471 0.260123 -0.387168 4 1 0 0.098659 1.957319 0.906757 5 1 0 0.096919 0.532089 1.730316 6 1 0 1.441793 1.005728 0.907811 7 7 0 0.422085 0.990105 0.878619 8 5 0 -0.128185 0.211925 -0.469241 --------------------------------------------------------------------- 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 2.571441 2.571831 0.000000 5 H 2.571831 3.154623 2.571441 1.646066 0.000000 6 H 2.571441 2.571831 3.154623 1.646066 1.646066 7 N 2.286397 2.286397 2.286397 1.020245 1.020245 8 B 1.212028 1.212028 1.212028 2.234105 2.234105 6 7 8 6 H 0.000000 7 N 1.020245 0.000000 8 B 2.234105 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 -0.396691 1.095112 5 1 0 0.775347 -0.549559 1.095112 6 1 0 0.088259 0.946250 1.095112 7 7 0 0.000000 0.000000 0.724003 8 5 0 0.000000 0.000000 -0.926781 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4991648 17.7328310 17.7328310 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 40.5593406347 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: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_bh3nh3_opt.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=2589679. 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) = -83.2246198826 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -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 -0.000186794 0.000770396 0.000141177 2 1 -0.000185629 -0.000263760 0.000737765 3 1 0.000788610 0.000081914 0.000140462 4 1 0.000176059 -0.001115004 -0.000351113 5 1 0.000180248 0.000250476 -0.001141173 6 1 -0.001109931 -0.000201227 -0.000353671 7 7 0.001771929 0.002505828 0.004340260 8 5 -0.001434493 -0.002028623 -0.003513708 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340260 RMS 0.001484833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054882 RMS 0.000758241 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 1.4475D-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 0.35573 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50030 RFO step: Lambda=-5.96990762D-05 EMin= 3.69148052D-03 Quartic linear search produced a step of 0.01569. Iteration 1 RMS(Cart)= 0.00210405 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 8.81D-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 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A2 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A3 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A4 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A5 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A6 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A7 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A8 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A9 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A10 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A11 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A12 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 D1 3.14107 0.00000 0.00000 0.00027 0.00027 3.14134 D2 1.04668 0.00000 0.00000 0.00027 0.00027 1.04695 D3 -1.04772 0.00000 0.00000 0.00027 0.00027 -1.04745 D4 -1.04772 0.00000 0.00000 0.00027 0.00027 -1.04745 D5 3.14107 0.00000 0.00000 0.00027 0.00027 3.14134 D6 1.04668 0.00000 0.00000 0.00027 0.00027 1.04695 D7 1.04668 0.00000 0.00000 0.00027 0.00027 1.04695 D8 -1.04772 0.00000 0.00000 0.00027 0.00027 -1.04745 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 0.002103 0.001200 NO Predicted change in Energy=-2.988903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.318765 -0.912566 -0.386941 2 1 0 0.320119 0.844494 -1.401923 3 1 0 -1.337348 0.259927 -0.387757 4 1 0 0.098772 1.957798 0.907524 5 1 0 0.097283 0.532337 1.731114 6 1 0 1.442207 1.006260 0.908425 7 7 0 0.423336 0.991873 0.881682 8 5 0 -0.129460 0.210122 -0.472364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029150 0.000000 3 H 2.029150 2.029150 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 N 2.290683 2.290683 2.290683 1.019323 1.019323 8 B 1.211871 1.211871 1.211871 2.238426 2.238426 6 7 8 6 H 0.000000 7 N 1.019323 0.000000 8 B 2.238426 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 7 0 0.000000 0.000000 0.727354 8 5 0 0.000000 0.000000 -0.931006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4443290 17.6278225 17.6278225 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 40.5011452759 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: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_bh3nh3_opt.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=2589679. 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. SCF Done: E(RB3LYP) = -83.2246655864 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -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 -0.000221546 0.000775837 0.000086044 2 1 -0.000221626 -0.000313345 0.000714910 3 1 0.000805323 0.000049642 0.000086091 4 1 0.000077676 -0.000523611 -0.000173219 5 1 0.000079507 0.000110502 -0.000540066 6 1 -0.000519563 -0.000099358 -0.000174339 7 7 0.000889534 0.001257965 0.002178876 8 5 -0.000889305 -0.001257631 -0.002178298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178876 RMS 0.000845197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581452 RMS 0.000449557 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 0.15460 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19420 0.31658 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48556400D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13206 -1.13206 Iteration 1 RMS(Cart)= 0.00226978 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 6.56D-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 2.28720 R2 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R3 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 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 1.87993 0.00018 0.00320 0.00006 0.00325 1.88318 A2 1.87993 0.00018 0.00320 0.00006 0.00325 1.88318 A3 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A4 1.87993 0.00018 0.00320 0.00006 0.00325 1.88318 A5 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A6 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A7 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A8 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A9 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A10 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A11 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A12 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 D1 3.14134 0.00000 0.00030 -0.00002 0.00028 -3.14156 D2 1.04695 0.00000 0.00030 -0.00002 0.00028 1.04723 D3 -1.04745 0.00000 0.00030 -0.00002 0.00028 -1.04717 D4 -1.04745 0.00000 0.00030 -0.00002 0.00028 -1.04717 D5 3.14134 0.00000 0.00030 -0.00002 0.00028 -3.14156 D6 1.04695 0.00000 0.00030 -0.00002 0.00028 1.04723 D7 1.04695 0.00000 0.00030 -0.00002 0.00028 1.04723 D8 -1.04745 0.00000 0.00030 -0.00002 0.00028 -1.04717 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=-2.141983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.318374 -0.912406 -0.387228 2 1 0 0.319941 0.844016 -1.401928 3 1 0 -1.337067 0.259836 -0.388174 4 1 0 0.098710 1.958278 0.908020 5 1 0 0.097482 0.532341 1.731778 6 1 0 1.442680 1.006639 0.908761 7 7 0 0.424623 0.993693 0.884833 8 5 0 -0.131068 0.207848 -0.476302 --------------------------------------------------------------------- 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 1.646776 0.000000 6 H 2.574176 2.574155 3.157015 1.646776 1.646776 7 N 2.294045 2.294045 2.294045 1.018421 1.018421 8 B 1.210332 1.210332 1.210332 2.243468 2.243468 6 7 8 6 H 0.000000 7 N 1.018421 0.000000 8 B 2.243468 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 7 0 0.000000 0.000000 0.730999 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570184 17.5156274 17.5156274 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 40.4454104546 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: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_bh3nh3_opt.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=2589679. 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. SCF Done: E(RB3LYP) = -83.2246885695 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -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 -0.000075722 0.000222100 0.000003827 2 1 -0.000076331 -0.000107300 0.000194252 3 1 0.000234645 0.000001989 0.000004203 4 1 0.000011044 0.000036103 0.000038628 5 1 0.000010841 0.000015544 0.000050584 6 1 0.000030355 0.000022229 0.000038749 7 7 -0.000018124 -0.000025624 -0.000044386 8 5 -0.000116708 -0.000165041 -0.000285859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285859 RMS 0.000111713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233413 RMS 0.000082964 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 6.1927D-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 0.26636 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=-3.93821232D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36776 -0.71870 0.35093 Iteration 1 RMS(Cart)= 0.00036959 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 6.21D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28720 -0.00023 -0.00097 -0.00006 -0.00102 2.28617 R2 2.28720 -0.00023 -0.00097 -0.00006 -0.00102 2.28617 R3 2.28720 -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 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A2 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A3 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A4 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A5 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A6 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A7 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A8 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A9 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A10 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A11 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A12 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 D1 -3.14156 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D2 1.04723 0.00000 0.00001 -0.00003 -0.00002 1.04721 D3 -1.04717 0.00000 0.00001 -0.00003 -0.00002 -1.04719 D4 -1.04717 0.00000 0.00001 -0.00003 -0.00002 -1.04719 D5 -3.14156 0.00000 0.00001 -0.00003 -0.00002 -3.14158 D6 1.04723 0.00000 0.00001 -0.00003 -0.00002 1.04721 D7 1.04723 0.00000 0.00001 -0.00003 -0.00002 1.04721 D8 -1.04717 0.00000 0.00001 -0.00003 -0.00002 -1.04719 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=-4.050279D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2103 -DE/DX = -0.0002 ! ! R2 R(2,8) 1.2103 -DE/DX = -0.0002 ! ! R3 R(3,8) 1.2103 -DE/DX = -0.0002 ! ! R4 R(4,7) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.667 -DE/DX = 0.0001 ! ! A1 A(4,7,5) 107.8983 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8983 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0017 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8983 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0017 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0017 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.854 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.854 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.6223 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.854 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.6223 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.6223 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9984 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) 60.0016 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) -59.9984 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9984 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) -179.9984 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 60.0016 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0016 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -59.9984 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -179.9984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.318374 -0.912406 -0.387228 2 1 0 0.319941 0.844016 -1.401928 3 1 0 -1.337067 0.259836 -0.388174 4 1 0 0.098710 1.958278 0.908020 5 1 0 0.097482 0.532341 1.731778 6 1 0 1.442680 1.006639 0.908761 7 7 0 0.424623 0.993693 0.884833 8 5 0 -0.131068 0.207848 -0.476302 --------------------------------------------------------------------- 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 1.646776 0.000000 6 H 2.574176 2.574155 3.157015 1.646776 1.646776 7 N 2.294045 2.294045 2.294045 1.018421 1.018421 8 B 1.210332 1.210332 1.210332 2.243468 2.243468 6 7 8 6 H 0.000000 7 N 1.018421 0.000000 8 B 2.243468 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 7 0 0.000000 0.000000 0.730999 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570184 17.5156274 17.5156274 ********************************************************************** 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 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 8 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 7 8 1 H -0.027581 0.417309 2 H -0.027581 0.417309 3 H -0.027581 0.417309 4 H 0.338568 -0.017585 5 H 0.338568 -0.017585 6 H 0.338568 -0.017585 7 N 6.475016 0.183206 8 B 0.183206 3.582429 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 N -0.591184 8 B 0.035192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315880 8 B -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= 4.044541045458D+01 E-N=-2.729768033022D+02 KE= 8.236710187700D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|VN616|01- May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||bh3nh3 opt||0,1|H,0.3183739086,-0.9124062205,-0.3872278455|H,0 .3199405255,0.8440156677,-1.4019284862|H,-1.3370668175,0.2598364173,-0 .3881736032|H,0.0987098038,1.95827755,0.9080198041|H,0.097482059,0.532 3414141,1.7317778646|H,1.442679944,1.0066387389,0.9087606039|N,0.42462 25845,0.9936925867,0.8848333106|B,-0.1310680427,0.207848283,-0.4763018 209||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246886|RMSD=8.164e-009 |RMSF=1.117e-004|Dipole=0.7300447,1.0324116,1.7882063|Quadrupole=0.089 2538,0.0446293,-0.1338831,-0.0631136,-0.1093169,-0.1545934|PG=C03 [C3( B1N1),X(H6)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 3 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 01 17:49:23 2018.