Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3380. 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 17-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6512\My Docs\Inorganic Comp Lab\JS_NH3BH3_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; ------------------- NH3BH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.0449 -1.22865 H 0.90491 -0.52245 -1.22865 H -0.90491 -0.52245 -1.22865 H 0. -1.04472 1.06221 H 0.90476 0.52236 1.06221 H -0.90476 0.52236 1.06221 B 0. 0. -0.83354 N 0. 0. 0.66671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.1171 estimate D2E/DX2 ! ! R5 R(5,8) 1.1171 estimate D2E/DX2 ! ! R6 R(6,8) 1.1171 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.2011 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.2011 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7133 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.2011 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7133 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7133 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1784 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1784 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.735 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1784 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.735 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.735 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.044897 -1.228647 2 1 0 0.904908 -0.522449 -1.228647 3 1 0 -0.904908 -0.522449 -1.228647 4 1 0 0.000000 -1.044721 1.062210 5 1 0 0.904755 0.522361 1.062210 6 1 0 -0.904755 0.522361 1.062210 7 5 0 0.000000 0.000000 -0.833537 8 7 0 0.000000 0.000000 0.666713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809815 0.000000 3 H 1.809815 1.809815 0.000000 4 H 3.100730 2.517866 2.517866 0.000000 5 H 2.517866 2.517866 3.100730 1.809510 0.000000 6 H 2.517866 3.100730 2.517866 1.809510 1.809510 7 B 1.117104 1.117104 1.117104 2.164554 2.164554 8 N 2.164301 2.164301 2.164301 1.117076 1.117076 6 7 8 6 H 0.000000 7 B 2.164554 0.000000 8 N 1.117076 1.500250 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.044897 -1.228647 2 1 0 -0.904908 0.522449 -1.228647 3 1 0 0.904908 0.522449 -1.228647 4 1 0 0.000000 1.044721 1.062210 5 1 0 -0.904755 -0.522361 1.062210 6 1 0 0.904755 -0.522361 1.062210 7 5 0 0.000000 0.000000 -0.833537 8 7 0 0.000000 0.000000 0.666713 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5608547 20.0979886 20.0979886 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7281850977 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= 7.29D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.1837057455 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43760 -6.62436 -0.92393 -0.52661 -0.52661 Alpha occ. eigenvalues -- -0.51888 -0.36533 -0.25521 -0.25521 Alpha virt. eigenvalues -- -0.00028 0.06733 0.06733 0.23254 0.24783 Alpha virt. eigenvalues -- 0.24783 0.29803 0.45127 0.45127 0.49992 Alpha virt. eigenvalues -- 0.67094 0.69321 0.69321 0.73656 0.75668 Alpha virt. eigenvalues -- 0.75668 0.86742 0.97682 0.97682 1.13698 Alpha virt. eigenvalues -- 1.20117 1.20117 1.43830 1.58539 1.58539 Alpha virt. eigenvalues -- 1.78217 1.94187 1.94187 1.95630 2.01287 Alpha virt. eigenvalues -- 2.01287 2.12758 2.25390 2.25390 2.34312 Alpha virt. eigenvalues -- 2.45723 2.45723 2.58037 2.68557 2.73408 Alpha virt. eigenvalues -- 2.73408 2.87492 2.87492 2.94155 3.25582 Alpha virt. eigenvalues -- 3.25582 3.28271 3.48949 3.48949 3.63266 Alpha virt. eigenvalues -- 4.07187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748049 -0.017988 -0.017988 0.005359 -0.003238 -0.003238 2 H -0.017988 0.748049 -0.017988 -0.003238 -0.003238 0.005359 3 H -0.017988 -0.017988 0.748049 -0.003238 0.005359 -0.003238 4 H 0.005359 -0.003238 -0.003238 0.454244 -0.021400 -0.021400 5 H -0.003238 -0.003238 0.005359 -0.021400 0.454244 -0.021400 6 H -0.003238 0.005359 -0.003238 -0.021400 -0.021400 0.454244 7 B 0.422631 0.422631 0.422631 -0.033102 -0.033102 -0.033102 8 N -0.028915 -0.028915 -0.028915 0.321676 0.321676 0.321676 7 8 1 H 0.422631 -0.028915 2 H 0.422631 -0.028915 3 H 0.422631 -0.028915 4 H -0.033102 0.321676 5 H -0.033102 0.321676 6 H -0.033102 0.321676 7 B 3.638020 0.250723 8 N 0.250723 6.402932 Mulliken charges: 1 1 H -0.104674 2 H -0.104674 3 H -0.104674 4 H 0.301097 5 H 0.301097 6 H 0.301097 7 B -0.057330 8 N -0.531939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371353 8 N 0.371353 Electronic spatial extent (au): = 109.4352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6590 Tot= 5.6590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9509 YY= -14.9509 ZZ= -16.1906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4132 YY= 0.4132 ZZ= -0.8264 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9449 ZZZ= 15.6046 XYY= 0.0000 XXY= -1.9449 XXZ= 7.5287 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5287 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3540 YYYY= -31.3540 ZZZZ= -95.5929 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2089 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4513 XXZZ= -20.6859 YYZZ= -20.6859 XXYZ= -1.2089 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172818509765D+01 E-N=-2.756684714956D+02 KE= 8.241646843893D+01 Symmetry A' KE= 7.832415872068D+01 Symmetry A" KE= 4.092309718249D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.052319936 -0.011225594 2 1 0.045310393 -0.026159968 -0.011225594 3 1 -0.045310393 -0.026159968 -0.011225594 4 1 0.000000000 0.058002025 -0.015294293 5 1 -0.050231227 -0.029001012 -0.015294293 6 1 0.050231227 -0.029001013 -0.015294293 7 5 0.000000000 0.000000000 -0.017007422 8 7 0.000000000 0.000000000 0.096567084 ------------------------------------------------------------------- Cartesian Forces: Max 0.096567084 RMS 0.034760534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059660003 RMS 0.028222590 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 --- 0.00895 0.05925 0.05925 0.05928 0.05928 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31859 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31862 0.32351 RFO step: Lambda=-6.00616689D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.06057481 RMS(Int)= 0.00109675 Iteration 2 RMS(Cart)= 0.00154686 RMS(Int)= 0.00020219 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020219 ClnCor: largest displacement from symmetrization is 7.74D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R2 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R3 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R4 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R5 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R6 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R7 2.83506 0.05068 0.00000 0.09786 0.09786 2.93293 A1 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A2 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A3 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A4 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A5 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A6 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A7 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A8 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A9 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 A10 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A11 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 A12 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.059660 0.000450 NO RMS Force 0.028223 0.000300 NO Maximum Displacement 0.124313 0.001800 NO RMS Displacement 0.060096 0.001200 NO Predicted change in Energy=-3.071294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.107130 -1.247179 2 1 0 0.958803 -0.553565 -1.247179 3 1 0 -0.958803 -0.553565 -1.247179 4 1 0 0.000000 -0.978938 1.083173 5 1 0 0.847785 0.489469 1.083173 6 1 0 -0.847785 0.489469 1.083173 7 5 0 0.000000 0.000000 -0.863077 8 7 0 0.000000 0.000000 0.688961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917606 0.000000 3 H 1.917606 1.917606 0.000000 4 H 3.127654 2.555540 2.555540 0.000000 5 H 2.555540 2.555540 3.127654 1.695570 0.000000 6 H 2.555540 3.127654 2.555540 1.695570 1.695570 7 B 1.171867 1.171867 1.171867 2.178579 2.178579 8 N 2.230331 2.230331 2.230331 1.055330 1.055330 6 7 8 6 H 0.000000 7 B 2.178579 0.000000 8 N 1.055330 1.552038 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.107130 -1.248031 2 1 0 -0.958803 0.553565 -1.248031 3 1 0 0.958803 0.553565 -1.248031 4 1 0 0.000000 0.978938 1.082321 5 1 0 -0.847785 -0.489469 1.082321 6 1 0 0.847785 -0.489469 1.082321 7 5 0 0.000000 0.000000 -0.863928 8 7 0 0.000000 0.000000 0.688110 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5326605 19.1463090 19.1463090 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3772786522 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= 9.14D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6512\My Docs\Inorganic Comp Lab\JS_NH3BH3_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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2156833507 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.020421733 -0.000950118 2 1 0.017685740 -0.010210867 -0.000950118 3 1 -0.017685740 -0.010210867 -0.000950118 4 1 0.000000000 0.024543652 -0.008851431 5 1 -0.021255426 -0.012271826 -0.008851431 6 1 0.021255426 -0.012271826 -0.008851431 7 5 0.000000000 0.000000000 -0.025072625 8 7 0.000000000 0.000000000 0.054477273 ------------------------------------------------------------------- Cartesian Forces: Max 0.054477273 RMS 0.016946577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027922980 RMS 0.012287469 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= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05713 0.05713 0.06209 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16273 0.28458 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31995 0.34159 RFO step: Lambda=-1.86714396D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70740. Iteration 1 RMS(Cart)= 0.04352774 RMS(Int)= 0.00174679 Iteration 2 RMS(Cart)= 0.00177120 RMS(Int)= 0.00084991 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00084990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084990 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R2 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R3 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R4 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R5 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R6 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R7 2.93293 0.02792 0.06923 0.03629 0.10552 3.03845 A1 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A2 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A3 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A4 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A5 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A6 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A7 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A8 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A9 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 A10 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A11 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 A12 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.027923 0.000450 NO RMS Force 0.012287 0.000300 NO Maximum Displacement 0.093415 0.001800 NO RMS Displacement 0.043663 0.001200 NO Predicted change in Energy=-8.208293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.156564 -1.236218 2 1 0 1.001614 -0.578282 -1.236218 3 1 0 -1.001614 -0.578282 -1.236218 4 1 0 0.000000 -0.936393 1.079218 5 1 0 0.810940 0.468197 1.079218 6 1 0 -0.810940 0.468197 1.079218 7 5 0 0.000000 0.000000 -0.901505 8 7 0 0.000000 0.000000 0.706371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003227 0.000000 3 H 2.003227 2.003227 0.000000 4 H 3.121172 2.548081 2.548081 0.000000 5 H 2.548081 2.548081 3.121172 1.621881 0.000000 6 H 2.548081 3.121172 2.548081 1.621881 1.621881 7 B 1.204024 1.204024 1.204024 2.190912 2.190912 8 N 2.260817 2.260817 2.260817 1.007892 1.007892 6 7 8 6 H 0.000000 7 B 2.190912 0.000000 8 N 1.007892 1.607876 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.156564 -1.234333 2 1 0 -1.001614 0.578282 -1.234333 3 1 0 1.001614 0.578282 -1.234333 4 1 0 0.000000 0.936393 1.081103 5 1 0 -0.810940 -0.468197 1.081103 6 1 0 0.810940 -0.468197 1.081103 7 5 0 0.000000 0.000000 -0.899620 8 7 0 0.000000 0.000000 0.708256 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4815156 18.4338583 18.4338583 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2017132311 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.03D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6512\My Docs\Inorganic Comp Lab\JS_NH3BH3_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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2234701102 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.003451321 0.000302306 2 1 0.002988932 -0.001725661 0.000302306 3 1 -0.002988932 -0.001725661 0.000302306 4 1 0.000000000 -0.009972792 0.002668662 5 1 0.008636692 0.004986396 0.002668662 6 1 -0.008636692 0.004986396 0.002668662 7 5 0.000000000 0.000000000 -0.014295495 8 7 0.000000000 0.000000000 0.005382590 ------------------------------------------------------------------- Cartesian Forces: Max 0.014295495 RMS 0.004954281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013388578 RMS 0.004420415 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= -7.79D-03 DEPred=-8.21D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4498D-01 Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05752 0.06735 0.06735 Eigenvalues --- 0.13994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25165 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.32665 0.45668 RFO step: Lambda=-1.64354890D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01597. Iteration 1 RMS(Cart)= 0.01456719 RMS(Int)= 0.00014317 Iteration 2 RMS(Cart)= 0.00018076 RMS(Int)= 0.00005206 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005206 ClnCor: largest displacement from symmetrization is 2.76D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R2 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R3 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R4 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R5 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R6 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R7 3.03845 0.01339 -0.00169 0.05238 0.05070 3.08914 A1 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A2 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A3 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A4 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A5 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A6 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A7 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A8 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A9 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 A10 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A11 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 A12 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.013389 0.000450 NO RMS Force 0.004420 0.000300 NO Maximum Displacement 0.034627 0.001800 NO RMS Displacement 0.014507 0.001200 NO Predicted change in Energy=-8.268000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170627 -1.240248 2 1 0 1.013793 -0.585313 -1.240248 3 1 0 -1.013793 -0.585313 -1.240248 4 1 0 0.000000 -0.948504 1.086521 5 1 0 0.821428 0.474252 1.086521 6 1 0 -0.821428 0.474252 1.086521 7 5 0 0.000000 0.000000 -0.919828 8 7 0 0.000000 0.000000 0.714875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027585 0.000000 3 H 2.027585 2.027585 0.000000 4 H 3.147152 2.563891 2.563891 0.000000 5 H 2.563891 2.563891 3.147152 1.642857 0.000000 6 H 2.563891 3.147152 2.563891 1.642857 1.642857 7 B 1.213687 1.213687 1.213687 2.219256 2.219256 8 N 2.278788 2.278788 2.278788 1.018715 1.018715 6 7 8 6 H 0.000000 7 B 2.219256 0.000000 8 N 1.018715 1.634704 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170627 -1.237126 2 1 0 -1.013793 0.585313 -1.237126 3 1 0 1.013793 0.585313 -1.237126 4 1 0 0.000000 0.948504 1.089643 5 1 0 -0.821428 -0.474252 1.089643 6 1 0 0.821428 -0.474252 1.089643 7 5 0 0.000000 0.000000 -0.916706 8 7 0 0.000000 0.000000 0.717997 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6342443 17.9774129 17.9774129 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7241124837 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.08D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6512\My Docs\Inorganic Comp Lab\JS_NH3BH3_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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2244527865 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.001134074 0.000720772 2 1 -0.000982137 0.000567037 0.000720772 3 1 0.000982137 0.000567037 0.000720772 4 1 0.000000000 -0.000468461 -0.000244749 5 1 0.000405699 0.000234231 -0.000244749 6 1 -0.000405699 0.000234231 -0.000244749 7 5 0.000000000 0.000000000 -0.008754320 8 7 0.000000000 0.000000000 0.007326252 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754320 RMS 0.002385434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006592005 RMS 0.001350257 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.83D-04 DEPred=-8.27D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2529D+00 2.3453D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11260 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16279 0.21350 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.37461 0.45687 RFO step: Lambda=-2.01147707D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.27239. Iteration 1 RMS(Cart)= 0.00672735 RMS(Int)= 0.00005738 Iteration 2 RMS(Cart)= 0.00004319 RMS(Int)= 0.00004361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004361 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R2 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R3 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R4 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R5 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R6 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R7 3.08914 0.00659 0.01381 0.02573 0.03954 3.12868 A1 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A2 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A3 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A4 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A5 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A6 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A7 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A8 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A9 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 A10 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A11 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 A12 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.006592 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.024612 0.001800 NO RMS Displacement 0.006707 0.001200 NO Predicted change in Energy=-1.405131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.173980 -1.242957 2 1 0 1.016696 -0.586990 -1.242957 3 1 0 -1.016696 -0.586990 -1.242957 4 1 0 0.000000 -0.949972 1.090939 5 1 0 0.822700 0.474986 1.090939 6 1 0 -0.822700 0.474986 1.090939 7 5 0 0.000000 0.000000 -0.932852 8 7 0 0.000000 0.000000 0.722773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033393 0.000000 3 H 2.033393 2.033393 0.000000 4 H 3.155668 2.571477 2.571477 0.000000 5 H 2.571477 2.571477 3.155668 1.645400 0.000000 6 H 2.571477 3.155668 2.571477 1.645400 1.645400 7 B 1.214246 1.214246 1.214246 2.235660 2.235660 8 N 2.289612 2.289612 2.289612 1.018819 1.018819 6 7 8 6 H 0.000000 7 B 2.235660 0.000000 8 N 1.018819 1.655625 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.173980 -1.239573 2 1 0 -1.016696 0.586990 -1.239573 3 1 0 1.016696 0.586990 -1.239573 4 1 0 0.000000 0.949972 1.094322 5 1 0 -0.822700 -0.474986 1.094322 6 1 0 0.822700 -0.474986 1.094322 7 5 0 0.000000 0.000000 -0.929469 8 7 0 0.000000 0.000000 0.726157 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2904405 17.6699823 17.6699823 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5187646981 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6512\My Docs\Inorganic Comp Lab\JS_NH3BH3_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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2246394758 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.001713846 0.000477582 2 1 -0.001484234 0.000856923 0.000477582 3 1 0.001484234 0.000856923 0.000477582 4 1 0.000000000 -0.000003794 -0.000200462 5 1 0.000003286 0.000001897 -0.000200462 6 1 -0.000003286 0.000001897 -0.000200462 7 5 0.000000000 0.000000000 -0.003659900 8 7 0.000000000 0.000000000 0.002828538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659900 RMS 0.001136738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227153 RMS 0.000723576 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2529D+00 1.3597D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09124 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16234 0.19506 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.35037 0.47058 RFO step: Lambda=-3.46196388D-05 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.47687. Iteration 1 RMS(Cart)= 0.00359823 RMS(Int)= 0.00001703 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001633 ClnCor: largest displacement from symmetrization is 6.68D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R2 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R3 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R4 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R5 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R6 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R7 3.12868 0.00223 0.01885 0.00223 0.02108 3.14976 A1 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A2 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A3 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A4 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A5 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A6 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A7 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A8 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A9 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 A10 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A11 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 A12 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012338 0.001800 NO RMS Displacement 0.003598 0.001200 NO Predicted change in Energy=-3.613192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.172503 -1.244805 2 1 0 1.015417 -0.586252 -1.244805 3 1 0 -1.015417 -0.586252 -1.244805 4 1 0 0.000000 -0.950827 1.093421 5 1 0 0.823441 0.475414 1.093421 6 1 0 -0.823441 0.475414 1.093421 7 5 0 0.000000 0.000000 -0.939382 8 7 0 0.000000 0.000000 0.727400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030835 0.000000 3 H 2.030835 2.030835 0.000000 4 H 3.158454 2.575129 2.575129 0.000000 5 H 2.575129 2.575129 3.158454 1.646881 0.000000 6 H 2.575129 3.158454 2.575129 1.646881 1.646881 7 B 1.211630 1.211630 1.211630 2.244183 2.244183 8 N 2.294418 2.294418 2.294418 1.018844 1.018844 6 7 8 6 H 0.000000 7 B 2.244183 0.000000 8 N 1.018844 1.666781 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.172503 -1.241512 2 1 0 -1.015417 0.586252 -1.241512 3 1 0 1.015417 0.586252 -1.241512 4 1 0 0.000000 0.950827 1.096713 5 1 0 -0.823441 -0.475414 1.096713 6 1 0 0.823441 -0.475414 1.096713 7 5 0 0.000000 0.000000 -0.936089 8 7 0 0.000000 0.000000 0.730692 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3495937 17.5133210 17.5133210 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4320056090 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6512\My Docs\Inorganic Comp Lab\JS_NH3BH3_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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246844439 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000773437 0.000177956 2 1 -0.000669816 0.000386719 0.000177956 3 1 0.000669816 0.000386718 0.000177956 4 1 0.000000000 0.000247827 -0.000138969 5 1 -0.000214625 -0.000123914 -0.000138969 6 1 0.000214625 -0.000123914 -0.000138969 7 5 0.000000000 0.000000000 -0.000646737 8 7 0.000000000 0.000000000 0.000529776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773437 RMS 0.000343435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793319 RMS 0.000277211 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 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.61D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2529D+00 7.3997D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16109 0.18848 0.27781 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.48000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.04866581D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22653 -0.22653 Iteration 1 RMS(Cart)= 0.00100475 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 4.50D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R2 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R3 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R4 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R5 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R6 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R7 3.14976 0.00011 0.00478 -0.00235 0.00242 3.15218 A1 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A2 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A3 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A4 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A5 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A6 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A7 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A8 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A9 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A10 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A11 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A12 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.002873 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.950929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170983 -1.244965 2 1 0 1.014101 -0.585491 -1.244965 3 1 0 -1.014101 -0.585491 -1.244965 4 1 0 0.000000 -0.950759 1.093575 5 1 0 0.823381 0.475379 1.093575 6 1 0 -0.823381 0.475379 1.093575 7 5 0 0.000000 0.000000 -0.940014 8 7 0 0.000000 0.000000 0.728049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157619 2.574993 2.574993 0.000000 5 H 2.574993 2.574993 3.157619 1.646763 0.000000 6 H 2.574993 3.157619 2.574993 1.646763 1.646763 7 B 1.210040 1.210040 1.210040 2.244867 2.244867 8 N 2.294337 2.294337 2.294337 1.018603 1.018603 6 7 8 6 H 0.000000 7 B 2.244867 0.000000 8 N 1.018603 1.668063 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686358 17.4993465 17.4993465 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350383765 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6512\My Docs\Inorganic Comp Lab\JS_NH3BH3_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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246889170 A.U. after 7 cycles NFock= 7 Conv=0.16D-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 0.000000000 -0.000114494 0.000039847 2 1 -0.000099155 0.000057247 0.000039847 3 1 0.000099155 0.000057247 0.000039847 4 1 0.000000000 0.000097691 -0.000051278 5 1 -0.000084603 -0.000048845 -0.000051278 6 1 0.000084603 -0.000048845 -0.000051278 7 5 0.000000000 0.000000000 -0.000021175 8 7 0.000000000 0.000000000 0.000055468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114494 RMS 0.000059208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120841 RMS 0.000057094 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -4.47D-06 DEPred=-3.95D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-03 DXNew= 1.2529D+00 1.7691D-02 Trust test= 1.13D+00 RLast= 5.90D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08054 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.19827 0.23560 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.45680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.68872105D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26830 -0.32537 0.05707 Iteration 1 RMS(Cart)= 0.00029307 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.72D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R2 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R3 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R4 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R5 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R6 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A2 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A3 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A4 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A5 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A6 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A7 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A8 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A9 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A10 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A11 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A12 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.604517D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8743 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8743 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5969 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8743 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5969 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5969 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8689 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8689 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0296 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8689 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0296 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0296 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170983 -1.244965 2 1 0 1.014101 -0.585491 -1.244965 3 1 0 -1.014101 -0.585491 -1.244965 4 1 0 0.000000 -0.950759 1.093575 5 1 0 0.823381 0.475379 1.093575 6 1 0 -0.823381 0.475379 1.093575 7 5 0 0.000000 0.000000 -0.940014 8 7 0 0.000000 0.000000 0.728049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157619 2.574993 2.574993 0.000000 5 H 2.574993 2.574993 3.157619 1.646763 0.000000 6 H 2.574993 3.157619 2.574993 1.646763 1.646763 7 B 1.210040 1.210040 1.210040 2.244867 2.244867 8 N 2.294337 2.294337 2.294337 1.018603 1.018603 6 7 8 6 H 0.000000 7 B 2.244867 0.000000 8 N 1.018603 1.668063 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686358 17.4993465 17.4993465 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72446 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766714 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766714 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418970 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338485 0.338485 0.338485 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338485 5 H -0.017535 0.338485 6 H -0.017535 0.338485 7 B 3.582089 0.182850 8 N 0.182850 6.475917 Mulliken charges: 1 1 H -0.116958 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 B 0.035636 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315237 8 N 0.315237 Electronic spatial extent (au): = 117.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5918 ZZZ= 18.3935 XYY= 0.0000 XXY= -1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2962 ZZZZ= -106.7224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043503837655D+01 E-N=-2.729566544533D+02 KE= 8.236639954906D+01 Symmetry A' KE= 7.822411209452D+01 Symmetry A" KE= 4.142287454547D+00 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JS6512|17 -Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||NH3BH3 Optimisation||0,1|H,0.0000000041,1.1709829812,-1.24496 45256|H,1.014101008,-0.5854914958,-1.2449645256|H,-1.0141010121,-0.585 4914887,-1.2449645256|H,-0.0000000033,-0.9507589107,1.0935748899|H,0.8 233813703,0.4753794508,1.0935748899|H,-0.8233813669,0.4753794566,1.093 5748899|B,0.,-0.0000000011,-0.940014342|N,0.,-0.0000000011,0.728048787 2||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246889|RMSD=1.638e-009| RMSF=5.921e-005|Dipole=0.,0.,2.1894878|Quadrupole=0.1321397,0.1321397, -0.2642794,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 18:51:45 2014.