Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlab2\Tenth NH3BH3 exercise\JH_NH3BH3_opt_631 Gdp.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- JH_NH3BH3_opt_631Gdp -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.16794 -0.5334 0. H -2.16792 0.97981 0.87365 H -3.59459 0.47542 0. H -2.36632 0.69584 -2.13105 H -2.3695 2.20961 -1.25838 H -0.94125 1.20305 -1.25643 N -2.01125 1.20137 -1.2574 B -2.52459 0.47541 0. 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) 59.8889 estimate D2E/DX2 ! ! D2 D(4,7,8,2) 179.8889 estimate D2E/DX2 ! ! D3 D(4,7,8,3) -60.1111 estimate D2E/DX2 ! ! D4 D(5,7,8,1) 179.8889 estimate D2E/DX2 ! ! D5 D(5,7,8,2) -60.1111 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 59.8889 estimate D2E/DX2 ! ! D7 D(6,7,8,1) -60.1111 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 59.8889 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 -2.167936 -0.533400 0.000000 2 1 0 -2.167917 0.979808 0.873652 3 1 0 -3.594590 0.475423 0.000000 4 1 0 -2.366323 0.695839 -2.131055 5 1 0 -2.369499 2.209610 -1.258384 6 1 0 -0.941250 1.203048 -1.256428 7 7 0 -2.011248 1.201366 -1.257405 8 5 0 -2.524590 0.475410 0.000000 --------------------------------------------------------------------- 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 2.468153 3.024610 2.469538 0.000000 5 H 3.024609 2.469539 2.468154 1.747303 0.000000 6 H 2.469538 2.468154 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 0.092573 1.004549 -1.212222 2 1 0 0.823679 -0.582445 -1.212222 3 1 0 -0.916252 -0.422104 -1.212222 4 1 0 -0.822548 0.584041 1.041111 5 1 0 -0.094520 -1.004368 1.041111 6 1 0 0.917068 0.420327 1.041111 7 7 0 0.000000 0.000000 0.684444 8 5 0 0.000000 0.000000 -0.855556 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231650 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 42.3267014358 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=2587087. 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) = -83.1815782338 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 0.22698 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49302 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87219 1.00145 1.00146 1.18116 Alpha virt. eigenvalues -- 1.19539 1.19539 1.45769 1.58803 1.58803 Alpha virt. eigenvalues -- 1.78680 1.96941 1.99752 1.99753 2.08956 Alpha virt. eigenvalues -- 2.08957 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 3.58289 3.66030 Alpha virt. eigenvalues -- 4.10779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.736469 -0.016947 -0.016947 -0.002710 0.005235 -0.002682 2 H -0.016947 0.736469 -0.016947 0.005235 -0.002682 -0.002710 3 H -0.016947 -0.016947 0.736469 -0.002682 -0.002710 0.005235 4 H -0.002710 0.005235 -0.002682 0.435374 -0.021025 -0.021025 5 H 0.005235 -0.002682 -0.002710 -0.021025 0.435374 -0.021025 6 H -0.002682 -0.002710 0.005235 -0.021025 -0.021025 0.435374 7 N -0.029759 -0.029759 -0.029759 0.332811 0.332811 0.332811 8 B 0.427828 0.427828 0.427828 -0.029716 -0.029716 -0.029716 7 8 1 H -0.029759 0.427828 2 H -0.029759 0.427828 3 H -0.029759 0.427828 4 H 0.332811 -0.029716 5 H 0.332811 -0.029716 6 H 0.332811 -0.029716 7 N 6.407332 0.235404 8 B 0.235404 3.628125 Mulliken charges: 1 1 H -0.100486 2 H -0.100486 3 H -0.100486 4 H 0.303738 5 H 0.303738 6 H 0.303738 7 N -0.551892 8 B -0.057863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.359321 8 B -0.359321 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= 0.4851 YYY= -1.6858 ZZZ= 14.8890 XYY= -0.4851 XXY= 1.6858 XXZ= 7.1839 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1839 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3623 YYYY= -29.3623 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.2989 YYYX= 0.0000 YYYZ= -1.0266 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2496 YYZZ= -20.2496 XXYZ= 1.0266 YYXZ= -0.2989 ZZXY= 0.0000 N-N= 4.232670143581D+01 E-N=-2.770792070565D+02 KE= 8.271475121310D+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 0.032475084 -0.081654233 -0.005873770 2 1 0.032462914 0.045923020 0.067777435 3 1 -0.087809418 0.003387409 -0.005881933 4 1 0.015500780 0.022059623 0.026355812 5 1 0.015630971 -0.033808836 -0.005846165 6 1 -0.037085334 0.003329506 -0.005926479 7 7 0.018538760 0.026217080 -0.045409664 8 5 0.010286243 0.014546430 -0.025195236 ------------------------------------------------------------------- Cartesian Forces: Max 0.087809418 RMS 0.036274143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087809460 RMS 0.032320222 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=-6.83646379D-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)= 0.06241074 RMS(Int)= 0.00097786 Iteration 2 RMS(Cart)= 0.00138366 RMS(Int)= 0.00017415 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017414 ClnCor: largest displacement from symmetrization is 1.43D-06 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 0.03775 0.00000 0.07944 0.07944 2.98962 A1 1.91063 -0.00687 0.00000 -0.02239 -0.02264 1.88800 A2 1.91063 -0.00687 0.00000 -0.02239 -0.02264 1.88800 A3 1.91063 0.00687 0.00000 0.02239 0.02213 1.93276 A4 1.91063 -0.00687 0.00000 -0.02239 -0.02264 1.88800 A5 1.91063 0.00687 0.00000 0.02239 0.02213 1.93276 A6 1.91063 0.00687 0.00000 0.02239 0.02213 1.93276 A7 1.91063 0.00686 0.00000 0.02235 0.02207 1.93270 A8 1.91063 0.00686 0.00000 0.02235 0.02207 1.93270 A9 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88801 A10 1.91063 0.00686 0.00000 0.02235 0.02207 1.93270 A11 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88801 A12 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88801 D1 1.04526 0.00001 0.00000 0.00005 0.00005 1.04531 D2 3.13965 0.00001 0.00000 0.00005 0.00005 3.13971 D3 -1.04914 0.00001 0.00000 0.00005 0.00005 -1.04908 D4 3.13965 0.00001 0.00000 0.00005 0.00005 3.13971 D5 -1.04914 0.00001 0.00000 0.00005 0.00005 -1.04908 D6 1.04526 0.00001 0.00000 0.00005 0.00005 1.04531 D7 -1.04914 0.00001 0.00000 0.00005 0.00005 -1.04908 D8 1.04526 0.00001 0.00000 0.00005 0.00005 1.04531 D9 3.13965 0.00001 0.00000 0.00005 0.00005 3.13971 Item Value Threshold Converged? Maximum Force 0.087809 0.000450 NO RMS Force 0.032320 0.000300 NO Maximum Displacement 0.163037 0.001800 NO RMS Displacement 0.062097 0.001200 NO Predicted change in Energy=-3.501701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.137741 -0.614234 -0.002585 2 1 0 -2.137766 1.022495 0.942362 3 1 0 -3.680865 0.476901 -0.002613 4 1 0 -2.338576 0.735256 -2.131465 5 1 0 -2.341584 2.190315 -1.292622 6 1 0 -0.968745 1.222756 -1.290769 7 7 0 -2.005359 1.209694 -1.271829 8 5 0 -2.532714 0.463921 0.019900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.889922 0.000000 3 H 1.889922 1.889922 0.000000 4 H 2.528555 3.093743 2.529921 0.000000 5 H 3.093743 2.529921 2.528555 1.679543 0.000000 6 H 2.529921 2.528555 3.093743 1.679543 1.679543 7 N 2.226032 2.226032 2.226032 1.036869 1.036869 8 B 1.148445 1.148445 1.148445 2.177082 2.177082 6 7 8 6 H 0.000000 7 N 1.036869 0.000000 8 B 2.177082 1.582039 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 0.100156 1.086541 -1.238624 2 1 0 0.890894 -0.630008 -1.238624 3 1 0 -0.991050 -0.456533 -1.238624 4 1 0 -0.790665 0.561370 1.068803 5 1 0 -0.090828 -0.965421 1.068803 6 1 0 0.881493 0.404051 1.068803 7 7 0 0.000000 0.000000 0.701638 8 5 0 0.000000 0.000000 -0.880401 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4422097 18.9024813 18.9024813 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 41.5282792114 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\jrh111\3rdyearlab2\Tenth NH3BH3 exercise\JH_NH3BH3_opt_631Gdp.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) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2161207169 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 0.013269458 -0.029254800 -0.004756656 2 1 0.013251446 0.018759581 0.022957091 3 1 -0.032005056 0.002740158 -0.004767758 4 1 0.005720462 0.008155677 0.010508488 5 1 0.005782443 -0.013156734 -0.001770655 6 1 -0.014331623 0.001000549 -0.001808861 7 7 0.009597808 0.013572865 -0.023509294 8 5 -0.001284938 -0.001817295 0.003147645 ------------------------------------------------------------------- Cartesian Forces: Max 0.032005056 RMS 0.013899277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032121292 RMS 0.012421185 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 0.27660 0.37128 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38485 RFO step: Lambda=-1.64786778D-03 EMin= 3.69149243D-03 Quartic linear search produced a step of 0.80841. Iteration 1 RMS(Cart)= 0.05499114 RMS(Int)= 0.00231925 Iteration 2 RMS(Cart)= 0.00288552 RMS(Int)= 0.00097181 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00097178 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097178 ClnCor: largest displacement from symmetrization is 6.04D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17025 0.03212 0.11984 -0.00654 0.11329 2.28354 R2 2.17025 0.03212 0.11984 -0.00654 0.11329 2.28354 R3 2.17025 0.03212 0.11984 -0.00654 0.11329 2.28354 R4 1.95940 -0.01428 -0.05061 -0.00070 -0.05131 1.90809 R5 1.95940 -0.01428 -0.05061 -0.00070 -0.05131 1.90809 R6 1.95940 -0.01428 -0.05061 -0.00070 -0.05131 1.90809 R7 2.98962 0.02031 0.06422 0.04066 0.10488 3.09450 A1 1.88800 -0.00233 -0.01830 -0.00035 -0.01899 1.86901 A2 1.88800 -0.00233 -0.01830 -0.00035 -0.01899 1.86901 A3 1.93276 0.00223 0.01789 0.00034 0.01786 1.95062 A4 1.88800 -0.00233 -0.01830 -0.00035 -0.01899 1.86901 A5 1.93276 0.00223 0.01789 0.00034 0.01786 1.95062 A6 1.93276 0.00223 0.01789 0.00034 0.01786 1.95062 A7 1.93270 0.00517 0.01784 0.03337 0.04894 1.98165 A8 1.93270 0.00517 0.01784 0.03337 0.04894 1.98165 A9 1.88801 -0.00544 -0.01829 -0.03510 -0.05524 1.83277 A10 1.93270 0.00517 0.01784 0.03337 0.04894 1.98165 A11 1.88801 -0.00544 -0.01829 -0.03510 -0.05524 1.83277 A12 1.88801 -0.00544 -0.01829 -0.03510 -0.05524 1.83277 D1 1.04531 0.00001 0.00004 0.00219 0.00223 1.04754 D2 3.13971 0.00001 0.00004 0.00219 0.00223 -3.14125 D3 -1.04908 0.00001 0.00004 0.00219 0.00223 -1.04685 D4 3.13971 0.00001 0.00004 0.00219 0.00223 -3.14125 D5 -1.04908 0.00001 0.00004 0.00219 0.00223 -1.04685 D6 1.04531 0.00001 0.00004 0.00219 0.00223 1.04754 D7 -1.04908 0.00001 0.00004 0.00219 0.00223 -1.04685 D8 1.04531 0.00001 0.00004 0.00219 0.00223 1.04754 D9 3.13971 0.00001 0.00004 0.00219 0.00223 -3.14125 Item Value Threshold Converged? Maximum Force 0.032121 0.000450 NO RMS Force 0.012421 0.000300 NO Maximum Displacement 0.136798 0.001800 NO RMS Displacement 0.054666 0.001200 NO Predicted change in Energy=-6.141348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101736 -0.678286 -0.022229 2 1 0 -2.103534 1.072788 0.988011 3 1 0 -3.753256 0.487616 -0.023343 4 1 0 -2.319482 0.764479 -2.125499 5 1 0 -2.320397 2.171277 -1.313665 6 1 0 -0.993757 1.234165 -1.313094 7 7 0 -2.002666 1.213502 -1.278425 8 5 0 -2.548521 0.441567 0.058618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.021595 0.000000 3 H 2.021595 2.021595 0.000000 4 H 2.559830 3.136181 2.559574 0.000000 5 H 3.136181 2.559574 2.559830 1.624239 0.000000 6 H 2.559574 2.559830 3.136181 1.624239 1.624239 7 N 2.273039 2.273039 2.273039 1.009716 1.009716 8 B 1.208397 1.208397 1.208397 2.219707 2.219707 6 7 8 6 H 0.000000 7 N 1.009716 0.000000 8 B 2.219707 1.637537 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 0.108214 1.162141 -1.232932 2 1 0 0.952337 -0.674787 -1.232932 3 1 0 -1.060551 -0.487354 -1.232932 4 1 0 -0.765337 0.541889 1.091917 5 1 0 -0.086621 -0.933746 1.091917 6 1 0 0.851958 0.391857 1.091917 7 7 0 0.000000 0.000000 0.717561 8 5 0 0.000000 0.000000 -0.919976 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5658261 17.9790527 17.9790527 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 40.8591472081 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\jrh111\3rdyearlab2\Tenth NH3BH3 exercise\JH_NH3BH3_opt_631Gdp.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2242424620 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.000314559 -0.000853701 -0.000017103 2 1 0.000311549 0.000443793 0.000730999 3 1 -0.000909820 0.000008997 -0.000018847 4 1 -0.003397417 -0.004807205 -0.006209603 5 1 -0.003399669 0.007780231 0.001056993 6 1 0.008468567 -0.000609399 0.001058399 7 7 0.000508995 0.000719969 -0.001247044 8 5 -0.001896764 -0.002682686 0.004646206 ------------------------------------------------------------------- Cartesian Forces: Max 0.008468567 RMS 0.003271244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008413141 RMS 0.003104556 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 8.2611D-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 --- 0.14720 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16193 0.23386 0.34134 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42296 RFO step: Lambda=-7.36068574D-04 EMin= 3.69148545D-03 Quartic linear search produced a step of -0.02917. Iteration 1 RMS(Cart)= 0.00987411 RMS(Int)= 0.00006099 Iteration 2 RMS(Cart)= 0.00005570 RMS(Int)= 0.00002921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002921 ClnCor: largest displacement from symmetrization is 2.43D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28354 0.00091 -0.00330 0.01017 0.00686 2.29040 R2 2.28354 0.00091 -0.00330 0.01017 0.00686 2.29040 R3 2.28354 0.00091 -0.00330 0.01017 0.00686 2.29040 R4 1.90809 0.00841 0.00150 0.01838 0.01988 1.92796 R5 1.90809 0.00841 0.00150 0.01838 0.01988 1.92796 R6 1.90809 0.00841 0.00150 0.01838 0.01988 1.92796 R7 3.09450 0.00654 -0.00306 0.02817 0.02511 3.11961 A1 1.86901 0.00148 0.00055 0.00761 0.00814 1.87715 A2 1.86901 0.00148 0.00055 0.00761 0.00814 1.87715 A3 1.95062 -0.00137 -0.00052 -0.00704 -0.00759 1.94303 A4 1.86901 0.00148 0.00055 0.00761 0.00814 1.87715 A5 1.95062 -0.00137 -0.00052 -0.00704 -0.00759 1.94303 A6 1.95062 -0.00137 -0.00052 -0.00704 -0.00759 1.94303 A7 1.98165 -0.00006 -0.00143 0.00200 0.00064 1.98229 A8 1.98165 -0.00006 -0.00143 0.00200 0.00064 1.98229 A9 1.83277 0.00007 0.00161 -0.00244 -0.00078 1.83199 A10 1.98165 -0.00006 -0.00143 0.00200 0.00064 1.98229 A11 1.83277 0.00007 0.00161 -0.00244 -0.00078 1.83199 A12 1.83277 0.00007 0.00161 -0.00244 -0.00078 1.83199 D1 1.04754 0.00000 -0.00007 0.00020 0.00014 1.04768 D2 -3.14125 0.00000 -0.00007 0.00020 0.00014 -3.14111 D3 -1.04685 0.00000 -0.00007 0.00020 0.00014 -1.04672 D4 -3.14125 0.00000 -0.00007 0.00020 0.00014 -3.14111 D5 -1.04685 0.00000 -0.00007 0.00020 0.00014 -1.04672 D6 1.04754 0.00000 -0.00007 0.00020 0.00014 1.04768 D7 -1.04685 0.00000 -0.00007 0.00020 0.00014 -1.04672 D8 1.04754 0.00000 -0.00007 0.00020 0.00014 1.04768 D9 -3.14125 0.00000 -0.00007 0.00020 0.00014 -3.14111 Item Value Threshold Converged? Maximum Force 0.008413 0.000450 NO RMS Force 0.003105 0.000300 NO Maximum Displacement 0.025360 0.001800 NO RMS Displacement 0.009860 0.001200 NO Predicted change in Energy=-3.770685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101721 -0.683950 -0.018850 2 1 0 -2.103628 1.072771 0.994606 3 1 0 -3.758601 0.485626 -0.020031 4 1 0 -2.323953 0.758278 -2.136529 5 1 0 -2.324753 2.183971 -1.313740 6 1 0 -0.980337 1.234167 -1.313239 7 7 0 -2.000035 1.217222 -1.284869 8 5 0 -2.550320 0.439023 0.063025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028093 0.000000 3 H 2.028093 2.028093 0.000000 4 H 2.571765 3.154593 2.571405 0.000000 5 H 3.154593 2.571405 2.571765 1.646081 0.000000 6 H 2.571405 2.571765 3.154593 1.646081 1.646081 7 N 2.286395 2.286395 2.286395 1.020234 1.020234 8 B 1.212029 1.212029 1.212029 2.234100 2.234100 6 7 8 6 H 0.000000 7 N 1.020234 0.000000 8 B 2.234100 1.650826 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 0.108625 1.165871 -1.239788 2 1 0 0.955362 -0.677007 -1.239788 3 1 0 -1.063986 -0.488864 -1.239788 4 1 0 -0.775674 0.549112 1.095078 5 1 0 -0.087708 -0.946309 1.095078 6 1 0 0.863382 0.397197 1.095078 7 7 0 0.000000 0.000000 0.724022 8 5 0 0.000000 0.000000 -0.926804 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4975500 17.7325195 17.7325195 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 40.5591895809 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\jrh111\3rdyearlab2\Tenth NH3BH3 exercise\JH_NH3BH3_opt_631Gdp.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) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2246202927 A.U. after 9 cycles NFock= 9 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 -0.000186878 0.000770726 -0.000140270 2 1 -0.000186489 -0.000264153 -0.000737379 3 1 0.000788857 0.000081284 -0.000139940 4 1 0.000174876 0.000254390 0.001140565 5 1 0.000181628 -0.001112786 0.000354178 6 1 -0.001109626 -0.000206761 0.000349994 7 7 0.001772166 0.002506309 -0.004341139 8 5 -0.001434534 -0.002029008 0.003513991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341139 RMS 0.001484999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003057350 RMS 0.000758470 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= 4.83D-02 DXNew= 1.3893D+00 1.4487D-01 Trust test= 1.00D+00 RLast= 4.83D-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 --- 0.13610 0.15640 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20733 0.35587 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50027 RFO step: Lambda=-5.97581905D-05 EMin= 3.69148126D-03 Quartic linear search produced a step of 0.01596. Iteration 1 RMS(Cart)= 0.00211354 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 2.21D-06 for atom 5. 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 -0.00029 2.29011 R2 2.29040 -0.00077 0.00011 -0.00040 -0.00029 2.29011 R3 2.29040 -0.00077 0.00011 -0.00040 -0.00029 2.29011 R4 1.92796 -0.00112 0.00032 -0.00206 -0.00174 1.92622 R5 1.92796 -0.00112 0.00032 -0.00206 -0.00174 1.92622 R6 1.92796 -0.00112 0.00032 -0.00206 -0.00174 1.92622 R7 3.11961 0.00306 0.00040 0.01394 0.01434 3.13395 A1 1.87715 0.00036 0.00013 0.00270 0.00283 1.87998 A2 1.87715 0.00036 0.00013 0.00270 0.00283 1.87998 A3 1.94303 -0.00033 -0.00012 -0.00253 -0.00266 1.94037 A4 1.87715 0.00036 0.00013 0.00270 0.00283 1.87998 A5 1.94303 -0.00033 -0.00012 -0.00253 -0.00266 1.94037 A6 1.94303 -0.00033 -0.00012 -0.00253 -0.00266 1.94037 A7 1.98229 0.00025 0.00001 0.00202 0.00203 1.98431 A8 1.98229 0.00025 0.00001 0.00202 0.00203 1.98431 A9 1.83199 -0.00031 -0.00001 -0.00247 -0.00249 1.82950 A10 1.98229 0.00025 0.00001 0.00202 0.00203 1.98431 A11 1.83199 -0.00031 -0.00001 -0.00247 -0.00249 1.82950 A12 1.83199 -0.00031 -0.00001 -0.00248 -0.00249 1.82950 D1 1.04768 0.00000 0.00000 0.00041 0.00041 1.04809 D2 -3.14111 0.00000 0.00000 0.00041 0.00041 -3.14070 D3 -1.04672 0.00000 0.00000 0.00041 0.00041 -1.04630 D4 -3.14111 0.00000 0.00000 0.00041 0.00041 -3.14070 D5 -1.04672 0.00000 0.00000 0.00041 0.00041 -1.04630 D6 1.04768 0.00000 0.00000 0.00041 0.00041 1.04809 D7 -1.04672 0.00000 0.00000 0.00041 0.00041 -1.04630 D8 1.04768 0.00000 0.00000 0.00041 0.00041 1.04809 D9 -3.14111 0.00000 0.00000 0.00041 0.00041 -3.14070 Item Value Threshold Converged? Maximum Force 0.003057 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.005909 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-2.992034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101560 -0.684828 -0.018222 2 1 0 -2.103780 1.072888 0.995679 3 1 0 -3.759483 0.485153 -0.019596 4 1 0 -2.323905 0.758755 -2.137333 5 1 0 -2.324320 2.184565 -1.314319 6 1 0 -0.979921 1.234365 -1.314053 7 7 0 -1.998783 1.218994 -1.287937 8 5 0 -2.551597 0.437218 0.066152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029179 0.000000 3 H 2.029179 2.029179 0.000000 4 H 2.573713 3.156406 2.573044 0.000000 5 H 3.156406 2.573044 2.573713 1.646295 0.000000 6 H 2.573044 2.573713 3.156406 1.646295 1.646295 7 N 2.290693 2.290693 2.290693 1.019312 1.019312 8 B 1.211874 1.211874 1.211874 2.238431 2.238431 6 7 8 6 H 0.000000 7 N 1.019312 0.000000 8 B 2.238431 1.658413 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 0.108874 1.166477 -1.241062 2 1 0 0.955762 -0.677526 -1.241062 3 1 0 -1.064636 -0.488951 -1.241062 4 1 0 -0.775911 0.548991 1.095574 5 1 0 -0.087485 -0.946454 1.095574 6 1 0 0.863396 0.397463 1.095574 7 7 0 0.000000 0.000000 0.727377 8 5 0 0.000000 0.000000 -0.931035 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4425709 17.6273218 17.6273218 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 40.5008614455 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\jrh111\3rdyearlab2\Tenth NH3BH3 exercise\JH_NH3BH3_opt_631Gdp.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=2587087. 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) = -83.2246660107 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 -0.000223679 0.000776767 -0.000086394 2 1 -0.000221054 -0.000315393 -0.000715681 3 1 0.000806843 0.000050959 -0.000084721 4 1 0.000076423 0.000112732 0.000539720 5 1 0.000080895 -0.000522409 0.000175025 6 1 -0.000519452 -0.000102531 0.000172259 7 7 0.000889016 0.001257392 -0.002177911 8 5 -0.000888992 -0.001257518 0.002177703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177911 RMS 0.000845105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580932 RMS 0.000449701 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= 1.3893D+00 5.1310D-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 --- 0.08541 0.15460 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19417 0.31668 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48529457D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12963 -1.12963 Iteration 1 RMS(Cart)= 0.00227510 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 ClnCor: largest displacement from symmetrization is 2.23D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29011 -0.00080 -0.00033 -0.00258 -0.00291 2.28720 R2 2.29011 -0.00080 -0.00033 -0.00258 -0.00291 2.28720 R3 2.29011 -0.00080 -0.00033 -0.00258 -0.00291 2.28720 R4 1.92622 -0.00053 -0.00197 0.00026 -0.00170 1.92452 R5 1.92622 -0.00053 -0.00197 0.00026 -0.00170 1.92452 R6 1.92622 -0.00053 -0.00197 0.00026 -0.00170 1.92452 R7 3.13395 0.00158 0.01620 0.00020 0.01640 3.15034 A1 1.87998 0.00018 0.00319 0.00006 0.00325 1.88323 A2 1.87998 0.00018 0.00319 0.00006 0.00325 1.88323 A3 1.94037 -0.00017 -0.00300 -0.00006 -0.00307 1.93730 A4 1.87998 0.00018 0.00319 0.00006 0.00325 1.88323 A5 1.94037 -0.00017 -0.00300 -0.00006 -0.00307 1.93730 A6 1.94037 -0.00017 -0.00300 -0.00006 -0.00307 1.93730 A7 1.98431 0.00018 0.00229 0.00057 0.00284 1.98716 A8 1.98431 0.00018 0.00229 0.00057 0.00284 1.98716 A9 1.82950 -0.00023 -0.00281 -0.00070 -0.00353 1.82597 A10 1.98431 0.00018 0.00229 0.00057 0.00284 1.98716 A11 1.82950 -0.00023 -0.00281 -0.00070 -0.00353 1.82597 A12 1.82950 -0.00023 -0.00281 -0.00070 -0.00353 1.82597 D1 1.04809 0.00000 0.00047 0.00000 0.00046 1.04855 D2 -3.14070 0.00000 0.00047 0.00000 0.00046 -3.14024 D3 -1.04630 0.00000 0.00047 0.00000 0.00046 -1.04584 D4 -3.14070 0.00000 0.00047 0.00000 0.00046 -3.14024 D5 -1.04630 0.00000 0.00047 0.00000 0.00046 -1.04584 D6 1.04809 0.00000 0.00047 0.00000 0.00046 1.04855 D7 -1.04630 0.00000 0.00047 0.00000 0.00046 -1.04584 D8 1.04809 0.00000 0.00047 0.00000 0.00046 1.04855 D9 -3.14070 0.00000 0.00047 0.00000 0.00046 -3.14024 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.007435 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-2.140180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101672 -0.684568 -0.017759 2 1 0 -2.104243 1.072605 0.995685 3 1 0 -3.759200 0.484762 -0.019347 4 1 0 -2.324051 0.759007 -2.137999 5 1 0 -2.324034 2.185168 -1.314605 6 1 0 -0.979448 1.234378 -1.314604 7 7 0 -1.997497 1.220812 -1.291087 8 5 0 -2.553203 0.434946 0.070086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028480 0.000000 3 H 2.028480 2.028480 0.000000 4 H 2.574641 3.156998 2.573625 0.000000 5 H 3.156998 2.573625 2.574641 1.646789 0.000000 6 H 2.573625 2.574641 3.156998 1.646789 1.646789 7 N 2.294055 2.294055 2.294055 1.018411 1.018411 8 B 1.210334 1.210334 1.210334 2.243472 2.243472 6 7 8 6 H 0.000000 7 N 1.018411 0.000000 8 B 2.243472 1.667089 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 0.109050 1.166055 -1.241570 2 1 0 0.955308 -0.677468 -1.241570 3 1 0 -1.064359 -0.488587 -1.241570 4 1 0 -0.776296 0.548940 1.095973 5 1 0 -0.087248 -0.946762 1.095973 6 1 0 0.863544 0.397822 1.095973 7 7 0 0.000000 0.000000 0.731020 8 5 0 0.000000 0.000000 -0.936069 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4555657 17.5151824 17.5151824 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 40.4451640805 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\jrh111\3rdyearlab2\Tenth NH3BH3 exercise\JH_NH3BH3_opt_631Gdp.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=2587087. 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) = -83.2246889518 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 -0.000078310 0.000222204 -0.000005240 2 1 -0.000074344 -0.000109315 -0.000194857 3 1 0.000235574 0.000004570 -0.000002785 4 1 0.000009910 0.000016493 -0.000050098 5 1 0.000012338 0.000035795 -0.000037808 6 1 0.000029660 0.000021059 -0.000039296 7 7 -0.000018043 -0.000025329 0.000043881 8 5 -0.000116785 -0.000165478 0.000286202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286202 RMS 0.000111979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234367 RMS 0.000083188 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= -2.29D-05 DEPred=-2.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.3893D+00 6.1954D-02 Trust test= 1.07D+00 RLast= 2.07D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05526 0.05526 0.06681 0.06681 Eigenvalues --- 0.08283 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19075 0.26627 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.95974719D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36812 -0.71869 0.35057 Iteration 1 RMS(Cart)= 0.00036984 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000157 ClnCor: largest displacement from symmetrization is 2.35D-06 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 -0.00103 2.28617 R2 2.28720 -0.00023 -0.00097 -0.00006 -0.00103 2.28617 R3 2.28720 -0.00023 -0.00097 -0.00006 -0.00103 2.28617 R4 1.92452 0.00003 -0.00002 0.00006 0.00005 1.92457 R5 1.92452 0.00003 -0.00002 0.00006 0.00005 1.92457 R6 1.92452 0.00003 -0.00002 0.00006 0.00005 1.92457 R7 3.15034 0.00010 0.00101 0.00034 0.00135 3.15169 A1 1.88323 -0.00004 0.00021 -0.00037 -0.00016 1.88307 A2 1.88323 -0.00004 0.00021 -0.00037 -0.00016 1.88307 A3 1.93730 0.00004 -0.00020 0.00035 0.00015 1.93745 A4 1.88323 -0.00004 0.00021 -0.00037 -0.00016 1.88307 A5 1.93730 0.00004 -0.00020 0.00035 0.00015 1.93745 A6 1.93730 0.00004 -0.00020 0.00035 0.00015 1.93745 A7 1.98716 0.00003 0.00034 -0.00003 0.00031 1.98747 A8 1.98716 0.00003 0.00034 -0.00003 0.00031 1.98747 A9 1.82597 -0.00003 -0.00043 0.00004 -0.00039 1.82558 A10 1.98716 0.00003 0.00034 -0.00003 0.00031 1.98747 A11 1.82597 -0.00003 -0.00043 0.00004 -0.00039 1.82558 A12 1.82597 -0.00003 -0.00043 0.00003 -0.00039 1.82558 D1 1.04855 0.00000 0.00003 -0.00004 -0.00001 1.04854 D2 -3.14024 0.00000 0.00003 -0.00004 -0.00001 -3.14025 D3 -1.04584 0.00000 0.00003 -0.00004 -0.00001 -1.04586 D4 -3.14024 0.00000 0.00003 -0.00004 -0.00001 -3.14025 D5 -1.04584 0.00000 0.00003 -0.00004 -0.00001 -1.04586 D6 1.04855 0.00000 0.00003 -0.00004 -0.00001 1.04854 D7 -1.04584 0.00000 0.00003 -0.00004 -0.00001 -1.04586 D8 1.04855 0.00000 0.00003 -0.00004 -0.00001 1.04854 D9 -3.14024 0.00000 0.00003 -0.00004 -0.00001 -3.14025 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.072051D-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) 1.6671 -DE/DX = 0.0001 ! ! A1 A(4,7,5) 107.901 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.901 -DE/DX = 0.0 ! ! A3 A(4,7,8) 110.9992 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.901 -DE/DX = 0.0 ! ! A5 A(5,7,8) 110.9992 -DE/DX = 0.0 ! ! A6 A(6,7,8) 110.9992 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8556 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8556 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.6202 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8556 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.6202 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.6202 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 60.0776 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -179.9224 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) -59.9224 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -179.9224 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) -59.9224 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 60.0776 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) -59.9224 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 60.0776 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -179.9224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101672 -0.684568 -0.017759 2 1 0 -2.104243 1.072605 0.995685 3 1 0 -3.759200 0.484762 -0.019347 4 1 0 -2.324051 0.759007 -2.137999 5 1 0 -2.324034 2.185168 -1.314605 6 1 0 -0.979448 1.234378 -1.314604 7 7 0 -1.997497 1.220812 -1.291087 8 5 0 -2.553203 0.434946 0.070086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028480 0.000000 3 H 2.028480 2.028480 0.000000 4 H 2.574641 3.156998 2.573625 0.000000 5 H 3.156998 2.573625 2.574641 1.646789 0.000000 6 H 2.573625 2.574641 3.156998 1.646789 1.646789 7 N 2.294055 2.294055 2.294055 1.018411 1.018411 8 B 1.210334 1.210334 1.210334 2.243472 2.243472 6 7 8 6 H 0.000000 7 N 1.018411 0.000000 8 B 2.243472 1.667089 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 0.109050 1.166055 -1.241570 2 1 0 0.955308 -0.677468 -1.241570 3 1 0 -1.064359 -0.488587 -1.241570 4 1 0 -0.776296 0.548940 1.095973 5 1 0 -0.087248 -0.946762 1.095973 6 1 0 0.863544 0.397822 1.095973 7 7 0 0.000000 0.000000 0.731020 8 5 0 0.000000 0.000000 -0.936069 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4555657 17.5151824 17.5151824 ********************************************************************** 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 -- -14.41346 -6.67466 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18591 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78880 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99937 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54939 1.54939 Alpha virt. eigenvalues -- 1.66112 1.76056 1.76057 2.00500 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27054 2.27054 2.29472 Alpha virt. eigenvalues -- 2.44317 2.44317 2.44817 2.69138 2.69138 Alpha virt. eigenvalues -- 2.72389 2.90692 2.90692 3.03972 3.16390 Alpha virt. eigenvalues -- 3.21832 3.21833 3.40167 3.40167 3.63740 Alpha virt. eigenvalues -- 4.11373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766825 -0.020020 -0.020020 -0.001439 0.003408 -0.001451 2 H -0.020020 0.766825 -0.020020 0.003408 -0.001451 -0.001439 3 H -0.020020 -0.020020 0.766825 -0.001451 -0.001439 0.003408 4 H -0.001439 0.003408 -0.001451 0.418819 -0.021341 -0.021341 5 H 0.003408 -0.001451 -0.001439 -0.021341 0.418819 -0.021341 6 H -0.001451 -0.001439 0.003408 -0.021341 -0.021341 0.418819 7 N -0.027582 -0.027582 -0.027582 0.338571 0.338571 0.338571 8 B 0.417308 0.417308 0.417308 -0.017584 -0.017584 -0.017584 7 8 1 H -0.027582 0.417308 2 H -0.027582 0.417308 3 H -0.027582 0.417308 4 H 0.338571 -0.017584 5 H 0.338571 -0.017584 6 H 0.338571 -0.017584 7 N 6.475042 0.183196 8 B 0.183196 3.582408 Mulliken charges: 1 1 H -0.117030 2 H -0.117030 3 H -0.117030 4 H 0.302357 5 H 0.302357 6 H 0.302357 7 N -0.591206 8 B 0.035225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315865 8 B -0.315865 Electronic spatial extent (au): = 117.9061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5664 Tot= 5.5664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5753 ZZ= -16.1159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1802 YY= 0.1802 ZZ= -0.3604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4356 YYY= -1.5325 ZZZ= 18.3887 XYY= -0.4356 XXY= 1.5325 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3039 YYYY= -34.3039 ZZZZ= -106.6671 XXXY= 0.0000 XXXZ= 0.2115 YYYX= 0.0000 YYYZ= -0.7543 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5154 YYZZ= -23.5154 XXYZ= 0.7543 YYXZ= -0.2115 ZZXY= 0.0000 N-N= 4.044516408053D+01 E-N=-2.729763338954D+02 KE= 8.236710756297D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JRH111|14 -Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||JH_NH3BH3_opt_6 31Gdp||0,1|H,-2.1016722678,-0.684567632,-0.0177592747|H,-2.1042433327, 1.0726047321,0.9956854116|H,-3.7591997643,0.4847618923,-0.0193473293|H ,-2.3240506875,0.7590065379,-2.137998982|H,-2.3240339608,2.185168047,- 1.3146052138|H,-0.9794476695,1.2343780316,-1.3146044138|N,-1.997497111 7,1.2208121225,-1.2910868613|B,-2.5532032008,0.4349459603,0.0700861404 ||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224689|RMSD=8.165e-009|RMS F=1.120e-004|Dipole=0.7300131,1.0323669,-1.7881289|Quadrupole=0.089313 5,0.0446592,-0.1339726,-0.0631558,0.10939,0.1546967|PG=C03 [C3(B1N1),X (H6)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 22:16:42 2013.