Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2014 ****************************************** %chk=H:\Phyllis work\3rdyearlab\WLL_NH3BH3_OPT3.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; ------------------- 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (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=2591549. 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) = -83.1837002962 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.69322 0.69322 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 2.25391 2.25391 2.34312 Alpha virt. eigenvalues -- 2.45723 2.45723 2.58037 2.68558 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 0.748063 -0.017989 -0.017989 0.005359 -0.003238 -0.003238 2 H -0.017989 0.748063 -0.017989 -0.003238 -0.003238 0.005359 3 H -0.017989 -0.017989 0.748063 -0.003238 0.005359 -0.003238 4 H 0.005359 -0.003238 -0.003238 0.454246 -0.021400 -0.021400 5 H -0.003238 -0.003238 0.005359 -0.021400 0.454246 -0.021400 6 H -0.003238 0.005359 -0.003238 -0.021400 -0.021400 0.454246 7 B 0.422630 0.422630 0.422630 -0.033101 -0.033101 -0.033101 8 N -0.028914 -0.028914 -0.028914 0.321677 0.321677 0.321677 7 8 1 H 0.422630 -0.028914 2 H 0.422630 -0.028914 3 H 0.422630 -0.028914 4 H -0.033101 0.321677 5 H -0.033101 0.321677 6 H -0.033101 0.321677 7 B 3.637996 0.250721 8 N 0.250721 6.402916 Mulliken charges: 1 1 H -0.104685 2 H -0.104685 3 H -0.104685 4 H 0.301094 5 H 0.301094 6 H 0.301094 7 B -0.057303 8 N -0.531924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371358 8 N 0.371358 Electronic spatial extent (au): = 109.4353 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= -0.8265 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9450 ZZZ= 15.6047 XYY= 0.0000 XXY= -1.9450 XXZ= 7.5288 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5288 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3541 YYYY= -31.3541 ZZZZ= -95.5931 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2088 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4514 XXZZ= -20.6860 YYZZ= -20.6860 XXYZ= -1.2088 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172818509765D+01 E-N=-2.756684835172D+02 KE= 8.241648131095D+01 Symmetry A' KE= 7.832417027877D+01 Symmetry A" KE= 4.092311032184D+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 0.052315697 -0.011228655 2 1 0.045306723 -0.026157849 -0.011228655 3 1 -0.045306723 -0.026157848 -0.011228655 4 1 0.000000000 0.058008043 -0.015294063 5 1 -0.050236439 -0.029004021 -0.015294063 6 1 0.050236438 -0.029004021 -0.015294063 7 5 0.000000000 0.000000000 -0.017008077 8 7 0.000000000 0.000000000 0.096576231 ------------------------------------------------------------------- Cartesian Forces: Max 0.096576231 RMS 0.034762175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059665550 RMS 0.028223734 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=-6.00653174D-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)= 0.06057793 RMS(Int)= 0.00109648 Iteration 2 RMS(Cart)= 0.00154643 RMS(Int)= 0.00020204 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020204 ClnCor: largest displacement from symmetrization is 2.45D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11102 0.05291 0.00000 0.10348 0.10348 2.21450 R2 2.11102 0.05291 0.00000 0.10348 0.10348 2.21450 R3 2.11102 0.05291 0.00000 0.10348 0.10348 2.21450 R4 2.11097 -0.05967 0.00000 -0.11669 -0.11669 1.99428 R5 2.11097 -0.05967 0.00000 -0.11669 -0.11669 1.99428 R6 2.11097 -0.05967 0.00000 -0.11669 -0.11669 1.99428 R7 2.83506 0.05069 0.00000 0.09788 0.09788 2.93294 A1 1.88847 0.00844 0.00000 0.02839 0.02801 1.91648 A2 1.88847 0.00844 0.00000 0.02839 0.02801 1.91648 A3 1.93231 -0.00808 0.00000 -0.02718 -0.02756 1.90475 A4 1.88847 0.00844 0.00000 0.02839 0.02801 1.91648 A5 1.93231 -0.00808 0.00000 -0.02718 -0.02756 1.90475 A6 1.93231 -0.00808 0.00000 -0.02718 -0.02756 1.90475 A7 1.88807 -0.00657 0.00000 -0.02212 -0.02232 1.86575 A8 1.88807 -0.00657 0.00000 -0.02212 -0.02232 1.86575 A9 1.93269 0.00629 0.00000 0.02116 0.02094 1.95363 A10 1.88807 -0.00657 0.00000 -0.02212 -0.02232 1.86575 A11 1.93269 0.00629 0.00000 0.02116 0.02094 1.95363 A12 1.93269 0.00629 0.00000 0.02116 0.02094 1.95363 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 0.059666 0.000450 NO RMS Force 0.028224 0.000300 NO Maximum Displacement 0.124325 0.001800 NO RMS Displacement 0.060099 0.001200 NO Predicted change in Energy=-3.071461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.107120 -1.247196 2 1 0 0.958794 -0.553560 -1.247196 3 1 0 -0.958794 -0.553560 -1.247196 4 1 0 0.000000 -0.978931 1.083187 5 1 0 0.847779 0.489466 1.083187 6 1 0 -0.847779 0.489466 1.083187 7 5 0 0.000000 0.000000 -0.863077 8 7 0 0.000000 0.000000 0.688970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917588 0.000000 3 H 1.917588 1.917588 0.000000 4 H 3.127666 2.555564 2.555564 0.000000 5 H 2.555564 2.555564 3.127666 1.695559 0.000000 6 H 2.555564 3.127666 2.555564 1.695559 1.695559 7 B 1.171863 1.171863 1.171863 2.178588 2.178588 8 N 2.230348 2.230348 2.230348 1.055326 1.055326 6 7 8 6 H 0.000000 7 B 2.178588 0.000000 8 N 1.055326 1.552046 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 -1.107120 -1.248050 2 1 0 -0.958794 0.553560 -1.248050 3 1 0 0.958794 0.553560 -1.248050 4 1 0 0.000000 0.978931 1.082332 5 1 0 -0.847779 -0.489466 1.082332 6 1 0 0.847779 -0.489466 1.082332 7 5 0 0.000000 0.000000 -0.863931 8 7 0 0.000000 0.000000 0.688115 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5339208 19.1460681 19.1460681 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 41.3772256310 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: "H:\Phyllis work\3rdyearlab\WLL_NH3BH3_OPT3.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=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 symmetry-blocked form, NReq=2591549. 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) = -83.2156787012 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.020424197 -0.000950315 2 1 0.017687873 -0.010212098 -0.000950315 3 1 -0.017687873 -0.010212098 -0.000950315 4 1 0.000000000 0.024540290 -0.008856849 5 1 -0.021252515 -0.012270145 -0.008856849 6 1 0.021252515 -0.012270145 -0.008856849 7 5 0.000000000 0.000000000 -0.025075969 8 7 0.000000000 0.000000000 0.054497462 ------------------------------------------------------------------- Cartesian Forces: Max 0.054497462 RMS 0.016949606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027926914 RMS 0.012287941 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 --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28461 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31995 0.34158 RFO step: Lambda=-1.87109044D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70741. Iteration 1 RMS(Cart)= 0.04353350 RMS(Int)= 0.00174829 Iteration 2 RMS(Cart)= 0.00177224 RMS(Int)= 0.00085040 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00085039 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085039 ClnCor: largest displacement from symmetrization is 2.84D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21450 0.01961 0.07320 -0.01241 0.06080 2.27529 R2 2.21450 0.01961 0.07320 -0.01241 0.06080 2.27529 R3 2.21450 0.01961 0.07320 -0.01241 0.06080 2.27529 R4 1.99428 -0.02607 -0.08255 -0.00710 -0.08965 1.90463 R5 1.99428 -0.02607 -0.08255 -0.00710 -0.08965 1.90463 R6 1.99428 -0.02607 -0.08255 -0.00710 -0.08965 1.90463 R7 2.93294 0.02793 0.06924 0.03630 0.10554 3.03849 A1 1.91648 0.00642 0.01981 0.03068 0.04854 1.96501 A2 1.91648 0.00642 0.01981 0.03068 0.04854 1.96501 A3 1.90475 -0.00650 -0.01949 -0.03107 -0.05226 1.85250 A4 1.91648 0.00642 0.01981 0.03068 0.04854 1.96501 A5 1.90475 -0.00650 -0.01949 -0.03107 -0.05226 1.85250 A6 1.90475 -0.00650 -0.01949 -0.03107 -0.05226 1.85250 A7 1.86575 -0.00095 -0.01579 0.02022 0.00428 1.87003 A8 1.86575 -0.00095 -0.01579 0.02022 0.00428 1.87003 A9 1.95363 0.00087 0.01481 -0.01861 -0.00396 1.94967 A10 1.86575 -0.00095 -0.01579 0.02022 0.00428 1.87003 A11 1.95363 0.00087 0.01481 -0.01861 -0.00396 1.94967 A12 1.95363 0.00087 0.01481 -0.01861 -0.00396 1.94967 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 0.027927 0.000450 NO RMS Force 0.012288 0.000300 NO Maximum Displacement 0.093459 0.001800 NO RMS Displacement 0.043670 0.001200 NO Predicted change in Energy=-8.209908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.156577 -1.236206 2 1 0 1.001625 -0.578288 -1.236206 3 1 0 -1.001625 -0.578288 -1.236206 4 1 0 0.000000 -0.936407 1.079194 5 1 0 0.810952 0.468203 1.079194 6 1 0 -0.810952 0.468203 1.079194 7 5 0 0.000000 0.000000 -0.901499 8 7 0 0.000000 0.000000 0.706399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003249 0.000000 3 H 2.003249 2.003249 0.000000 4 H 3.121163 2.548054 2.548054 0.000000 5 H 2.548054 2.548054 3.121163 1.621904 0.000000 6 H 2.548054 3.121163 2.548054 1.621904 1.621904 7 B 1.204034 1.204034 1.204034 2.190891 2.190891 8 N 2.260837 2.260837 2.260837 1.007886 1.007886 6 7 8 6 H 0.000000 7 B 2.190891 0.000000 8 N 1.007886 1.607898 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 -1.156577 -1.234332 2 1 0 -1.001625 0.578288 -1.234332 3 1 0 1.001625 0.578288 -1.234332 4 1 0 0.000000 0.936407 1.081068 5 1 0 -0.810952 -0.468203 1.081068 6 1 0 0.810952 -0.468203 1.081068 7 5 0 0.000000 0.000000 -0.899625 8 7 0 0.000000 0.000000 0.708273 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4796422 18.4336666 18.4336666 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 41.2015540827 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: "H:\Phyllis work\3rdyearlab\WLL_NH3BH3_OPT3.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=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 symmetry-blocked form, NReq=2591549. 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) = -83.2234698516 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 0.003448483 0.000308335 2 1 0.002986474 -0.001724241 0.000308335 3 1 -0.002986474 -0.001724241 0.000308335 4 1 0.000000000 -0.009970520 0.002665315 5 1 0.008634724 0.004985260 0.002665315 6 1 -0.008634724 0.004985260 0.002665315 7 5 0.000000000 0.000000000 -0.014320528 8 7 0.000000000 0.000000000 0.005399576 ------------------------------------------------------------------- Cartesian Forces: Max 0.014320528 RMS 0.004957065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013395521 RMS 0.004420542 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 7.4519D-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 0.05753 0.05753 0.06735 0.06735 Eigenvalues --- 0.13988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25168 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.32664 0.45673 RFO step: Lambda=-1.64460211D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01574. Iteration 1 RMS(Cart)= 0.01456835 RMS(Int)= 0.00014399 Iteration 2 RMS(Cart)= 0.00018158 RMS(Int)= 0.00005263 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005263 ClnCor: largest displacement from symmetrization is 1.97D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27529 0.00323 -0.00096 0.01922 0.01826 2.29355 R2 2.27529 0.00323 -0.00096 0.01922 0.01826 2.29355 R3 2.27529 0.00323 -0.00096 0.01922 0.01826 2.29355 R4 1.90463 0.01025 0.00141 0.01902 0.02044 1.92506 R5 1.90463 0.01025 0.00141 0.01902 0.02044 1.92506 R6 1.90463 0.01025 0.00141 0.01902 0.02044 1.92506 R7 3.03849 0.01340 -0.00166 0.05240 0.05074 3.08922 A1 1.96501 0.00141 -0.00076 0.01328 0.01239 1.97740 A2 1.96501 0.00141 -0.00076 0.01328 0.01239 1.97740 A3 1.85250 -0.00163 0.00082 -0.01530 -0.01458 1.83792 A4 1.96501 0.00141 -0.00076 0.01328 0.01239 1.97740 A5 1.85250 -0.00163 0.00082 -0.01530 -0.01458 1.83792 A6 1.85250 -0.00163 0.00082 -0.01530 -0.01458 1.83792 A7 1.87003 0.00115 -0.00007 0.00599 0.00591 1.87594 A8 1.87003 0.00115 -0.00007 0.00599 0.00591 1.87594 A9 1.94967 -0.00107 0.00006 -0.00555 -0.00551 1.94417 A10 1.87003 0.00115 -0.00007 0.00599 0.00591 1.87594 A11 1.94967 -0.00107 0.00006 -0.00555 -0.00551 1.94417 A12 1.94967 -0.00107 0.00006 -0.00555 -0.00551 1.94417 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 0.013396 0.000450 NO RMS Force 0.004421 0.000300 NO Maximum Displacement 0.034673 0.001800 NO RMS Displacement 0.014508 0.001200 NO Predicted change in Energy=-8.272980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170653 -1.240207 2 1 0 1.013816 -0.585327 -1.240207 3 1 0 -1.013816 -0.585327 -1.240207 4 1 0 0.000000 -0.948514 1.086478 5 1 0 0.821437 0.474257 1.086478 6 1 0 -0.821437 0.474257 1.086478 7 5 0 0.000000 0.000000 -0.919847 8 7 0 0.000000 0.000000 0.714900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027631 0.000000 3 H 2.027631 2.027631 0.000000 4 H 3.147115 2.563823 2.563823 0.000000 5 H 2.563823 2.563823 3.147115 1.642874 0.000000 6 H 2.563823 3.147115 2.563823 1.642874 1.642874 7 B 1.213697 1.213697 1.213697 2.219238 2.219238 8 N 2.278787 2.278787 2.278787 1.018700 1.018700 6 7 8 6 H 0.000000 7 B 2.219238 0.000000 8 N 1.018700 1.634747 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 -1.170653 -1.237089 2 1 0 -1.013816 0.585327 -1.237089 3 1 0 1.013816 0.585327 -1.237089 4 1 0 0.000000 0.948514 1.089596 5 1 0 -0.821437 -0.474257 1.089596 6 1 0 0.821437 -0.474257 1.089596 7 5 0 0.000000 0.000000 -0.916729 8 7 0 0.000000 0.000000 0.718018 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6316004 17.9771488 17.9771488 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 40.7239601346 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: "H:\Phyllis work\3rdyearlab\WLL_NH3BH3_OPT3.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=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 symmetry-blocked form, NReq=2591549. 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) = -83.2244534402 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.001138068 0.000722904 2 1 -0.000985596 0.000569034 0.000722904 3 1 0.000985596 0.000569034 0.000722904 4 1 0.000000000 -0.000471585 -0.000243197 5 1 0.000408405 0.000235793 -0.000243197 6 1 -0.000408405 0.000235793 -0.000243197 7 5 0.000000000 0.000000000 -0.008767989 8 7 0.000000000 0.000000000 0.007328867 ------------------------------------------------------------------- Cartesian Forces: Max 0.008767989 RMS 0.002388234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006599275 RMS 0.001352160 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= -9.84D-04 DEPred=-8.27D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2533D+00 2.3472D-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 0.06879 0.06879 Eigenvalues --- 0.11252 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16279 0.21355 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.37466 0.45678 RFO step: Lambda=-2.01587344D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.27305. Iteration 1 RMS(Cart)= 0.00673661 RMS(Int)= 0.00005778 Iteration 2 RMS(Cart)= 0.00004344 RMS(Int)= 0.00004394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004394 ClnCor: largest displacement from symmetrization is 3.55D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29355 -0.00129 0.00499 -0.00394 0.00105 2.29460 R2 2.29355 -0.00129 0.00499 -0.00394 0.00105 2.29460 R3 2.29355 -0.00129 0.00499 -0.00394 0.00105 2.29460 R4 1.92506 0.00035 0.00558 -0.00538 0.00020 1.92527 R5 1.92506 0.00035 0.00558 -0.00538 0.00020 1.92527 R6 1.92506 0.00035 0.00558 -0.00538 0.00020 1.92527 R7 3.08922 0.00660 0.01385 0.02575 0.03960 3.12883 A1 1.97740 0.00045 0.00338 0.00406 0.00734 1.98474 A2 1.97740 0.00045 0.00338 0.00406 0.00734 1.98474 A3 1.83792 -0.00054 -0.00398 -0.00489 -0.00895 1.82896 A4 1.97740 0.00045 0.00338 0.00406 0.00734 1.98474 A5 1.83792 -0.00054 -0.00398 -0.00489 -0.00895 1.82896 A6 1.83792 -0.00054 -0.00398 -0.00489 -0.00895 1.82896 A7 1.87594 0.00038 0.00161 0.00234 0.00395 1.87989 A8 1.87594 0.00038 0.00161 0.00234 0.00395 1.87989 A9 1.94417 -0.00036 -0.00150 -0.00219 -0.00371 1.94046 A10 1.87594 0.00038 0.00161 0.00234 0.00395 1.87989 A11 1.94417 -0.00036 -0.00150 -0.00219 -0.00371 1.94046 A12 1.94417 -0.00036 -0.00150 -0.00219 -0.00371 1.94046 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 0.006599 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.024669 0.001800 NO RMS Displacement 0.006717 0.001200 NO Predicted change in Energy=-1.409401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.174010 -1.242911 2 1 0 1.016723 -0.587005 -1.242911 3 1 0 -1.016723 -0.587005 -1.242911 4 1 0 0.000000 -0.949985 1.090899 5 1 0 0.822711 0.474992 1.090899 6 1 0 -0.822711 0.474992 1.090899 7 5 0 0.000000 0.000000 -0.932901 8 7 0 0.000000 0.000000 0.722802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033446 0.000000 3 H 2.033446 2.033446 0.000000 4 H 3.155634 2.571410 2.571410 0.000000 5 H 2.571410 2.571410 3.155634 1.645422 0.000000 6 H 2.571410 3.155634 2.571410 1.645422 1.645422 7 B 1.214251 1.214251 1.214251 2.235674 2.235674 8 N 2.289613 2.289613 2.289613 1.018807 1.018807 6 7 8 6 H 0.000000 7 B 2.235674 0.000000 8 N 1.018807 1.655703 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 -1.174010 -1.239526 2 1 0 -1.016723 0.587005 -1.239526 3 1 0 1.016723 0.587005 -1.239526 4 1 0 0.000000 0.949985 1.094284 5 1 0 -0.822711 -0.474992 1.094284 6 1 0 0.822711 -0.474992 1.094284 7 5 0 0.000000 0.000000 -0.929516 8 7 0 0.000000 0.000000 0.726187 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2873449 17.6692861 17.6692861 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 40.5183261053 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: "H:\Phyllis work\3rdyearlab\WLL_NH3BH3_OPT3.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=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 symmetry-blocked form, NReq=2591549. 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) = -83.2246406432 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.001717028 0.000477039 2 1 -0.001486990 0.000858514 0.000477039 3 1 0.001486990 0.000858514 0.000477039 4 1 0.000000000 -0.000004737 -0.000198805 5 1 0.000004103 0.000002369 -0.000198805 6 1 -0.000004103 0.000002369 -0.000198805 7 5 0.000000000 0.000000000 -0.003659787 8 7 0.000000000 0.000000000 0.002825085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659787 RMS 0.001136901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228670 RMS 0.000724430 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= 4.54D-02 DXNew= 1.2533D+00 1.3622D-01 Trust test= 1.33D+00 RLast= 4.54D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05846 0.05846 0.06966 0.06966 Eigenvalues --- 0.09126 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16234 0.19505 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.35030 0.47053 RFO step: Lambda=-3.47057047D-05 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.47579. Iteration 1 RMS(Cart)= 0.00360417 RMS(Int)= 0.00001705 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00001636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001636 ClnCor: largest displacement from symmetrization is 1.87D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29460 -0.00178 0.00050 -0.00545 -0.00496 2.28965 R2 2.29460 -0.00178 0.00050 -0.00545 -0.00496 2.28965 R3 2.29460 -0.00178 0.00050 -0.00545 -0.00496 2.28965 R4 1.92527 -0.00007 0.00010 -0.00004 0.00005 1.92532 R5 1.92527 -0.00007 0.00010 -0.00004 0.00005 1.92532 R6 1.92527 -0.00007 0.00010 -0.00004 0.00005 1.92532 R7 3.12883 0.00223 0.01884 0.00223 0.02108 3.14990 A1 1.98474 0.00003 0.00349 -0.00071 0.00275 1.98749 A2 1.98474 0.00003 0.00349 -0.00071 0.00275 1.98749 A3 1.82896 -0.00003 -0.00426 0.00088 -0.00341 1.82555 A4 1.98474 0.00003 0.00349 -0.00071 0.00275 1.98749 A5 1.82896 -0.00003 -0.00426 0.00088 -0.00341 1.82555 A6 1.82896 -0.00003 -0.00426 0.00088 -0.00341 1.82555 A7 1.87989 0.00018 0.00188 0.00051 0.00239 1.88227 A8 1.87989 0.00018 0.00188 0.00051 0.00239 1.88227 A9 1.94046 -0.00017 -0.00176 -0.00048 -0.00225 1.93821 A10 1.87989 0.00018 0.00188 0.00051 0.00239 1.88227 A11 1.94046 -0.00017 -0.00176 -0.00048 -0.00225 1.93821 A12 1.94046 -0.00017 -0.00176 -0.00048 -0.00225 1.93821 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 0.002229 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012336 0.001800 NO RMS Displacement 0.003604 0.001200 NO Predicted change in Energy=-3.617395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.172524 -1.244770 2 1 0 1.015436 -0.586262 -1.244770 3 1 0 -1.015436 -0.586262 -1.244770 4 1 0 0.000000 -0.950839 1.093392 5 1 0 0.823451 0.475420 1.093392 6 1 0 -0.823451 0.475420 1.093392 7 5 0 0.000000 0.000000 -0.939429 8 7 0 0.000000 0.000000 0.727427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030871 0.000000 3 H 2.030871 2.030871 0.000000 4 H 3.158429 2.575078 2.575078 0.000000 5 H 2.575078 2.575078 3.158429 1.646902 0.000000 6 H 2.575078 3.158429 2.575078 1.646902 1.646902 7 B 1.211629 1.211629 1.211629 2.244205 2.244205 8 N 2.294422 2.294422 2.294422 1.018835 1.018835 6 7 8 6 H 0.000000 7 B 2.244205 0.000000 8 N 1.018835 1.666857 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 -1.172524 -1.241476 2 1 0 -1.015436 0.586262 -1.241476 3 1 0 1.015436 0.586262 -1.241476 4 1 0 0.000000 0.950839 1.096686 5 1 0 -0.823451 -0.475420 1.096686 6 1 0 0.823451 -0.475420 1.096686 7 5 0 0.000000 0.000000 -0.936135 8 7 0 0.000000 0.000000 0.730721 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3472961 17.5125929 17.5125929 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 40.4315641288 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: "H:\Phyllis work\3rdyearlab\WLL_NH3BH3_OPT3.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=2591549. 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) = -83.2246856537 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 -0.000773689 0.000177676 2 1 -0.000670034 0.000386845 0.000177676 3 1 0.000670034 0.000386845 0.000177676 4 1 0.000000000 0.000248755 -0.000138770 5 1 -0.000215428 -0.000124377 -0.000138770 6 1 0.000215428 -0.000124377 -0.000138770 7 5 0.000000000 0.000000000 -0.000646273 8 7 0.000000000 0.000000000 0.000529555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773689 RMS 0.000343511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793494 RMS 0.000277351 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=-3.62D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2533D+00 7.3959D-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 0.05869 0.05869 0.06999 0.06999 Eigenvalues --- 0.08341 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16112 0.18841 0.27784 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.48002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05178832D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22662 -0.22662 Iteration 1 RMS(Cart)= 0.00100586 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 1.60D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00079 -0.00112 -0.00188 -0.00301 2.28664 R2 2.28965 -0.00079 -0.00112 -0.00188 -0.00301 2.28664 R3 2.28965 -0.00079 -0.00112 -0.00188 -0.00301 2.28664 R4 1.92532 -0.00028 0.00001 -0.00047 -0.00046 1.92486 R5 1.92532 -0.00028 0.00001 -0.00047 -0.00046 1.92486 R6 1.92532 -0.00028 0.00001 -0.00047 -0.00046 1.92486 R7 3.14990 0.00011 0.00478 -0.00235 0.00242 3.15232 A1 1.98749 -0.00003 0.00062 -0.00057 0.00005 1.98754 A2 1.98749 -0.00003 0.00062 -0.00057 0.00005 1.98754 A3 1.82555 0.00003 -0.00077 0.00072 -0.00006 1.82549 A4 1.98749 -0.00003 0.00062 -0.00057 0.00005 1.98754 A5 1.82555 0.00003 -0.00077 0.00072 -0.00006 1.82549 A6 1.82555 0.00003 -0.00077 0.00072 -0.00006 1.82549 A7 1.88227 0.00004 0.00054 -0.00009 0.00045 1.88272 A8 1.88227 0.00004 0.00054 -0.00009 0.00045 1.88272 A9 1.93821 -0.00004 -0.00051 0.00009 -0.00043 1.93778 A10 1.88227 0.00004 0.00054 -0.00009 0.00045 1.88272 A11 1.93821 -0.00004 -0.00051 0.00009 -0.00043 1.93778 A12 1.93821 -0.00004 -0.00051 0.00009 -0.00043 1.93778 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 0.002875 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-3.952875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171003 -1.244933 2 1 0 1.014118 -0.585501 -1.244933 3 1 0 -1.014118 -0.585501 -1.244933 4 1 0 0.000000 -0.950769 1.093550 5 1 0 0.823390 0.475384 1.093550 6 1 0 -0.823390 0.475384 1.093550 7 5 0 0.000000 0.000000 -0.940062 8 7 0 0.000000 0.000000 0.728076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028236 0.000000 3 H 2.028236 2.028236 0.000000 4 H 3.157596 2.574948 2.574948 0.000000 5 H 2.574948 2.574948 3.157596 1.646779 0.000000 6 H 2.574948 3.157596 2.574948 1.646779 1.646779 7 B 1.210039 1.210039 1.210039 2.244891 2.244891 8 N 2.294343 2.294343 2.294343 1.018593 1.018593 6 7 8 6 H 0.000000 7 B 2.244891 0.000000 8 N 1.018593 1.668138 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 -1.171003 -1.241715 2 1 0 -1.014118 0.585501 -1.241715 3 1 0 1.014118 0.585501 -1.241715 4 1 0 0.000000 0.950769 1.096768 5 1 0 -0.823390 -0.475384 1.096768 6 1 0 0.823390 -0.475384 1.096768 7 5 0 0.000000 0.000000 -0.936844 8 7 0 0.000000 0.000000 0.731294 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4665543 17.4986024 17.4986024 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 40.4346017254 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: "H:\Phyllis work\3rdyearlab\WLL_NH3BH3_OPT3.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=2591549. 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) = -83.2246901289 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 -0.000114520 0.000039810 2 1 -0.000099178 0.000057260 0.000039810 3 1 0.000099178 0.000057260 0.000039810 4 1 0.000000000 0.000097783 -0.000051232 5 1 -0.000084683 -0.000048892 -0.000051232 6 1 0.000084683 -0.000048892 -0.000051232 7 5 0.000000000 0.000000000 -0.000021043 8 7 0.000000000 0.000000000 0.000055308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114520 RMS 0.000059217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120856 RMS 0.000057108 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= -4.48D-06 DEPred=-3.95D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-03 DXNew= 1.2533D+00 1.7687D-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 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08059 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16059 0.19822 0.23564 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.45677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.68938453D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26856 -0.32574 0.05718 Iteration 1 RMS(Cart)= 0.00029302 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 4.56D-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 2.28613 R2 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28613 R3 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28613 R4 1.92486 -0.00011 -0.00013 -0.00013 -0.00025 1.92461 R5 1.92486 -0.00011 -0.00013 -0.00013 -0.00025 1.92461 R6 1.92486 -0.00011 -0.00013 -0.00013 -0.00025 1.92461 R7 3.15232 -0.00010 -0.00055 -0.00001 -0.00056 3.15176 A1 1.98754 0.00001 -0.00014 0.00017 0.00002 1.98756 A2 1.98754 0.00001 -0.00014 0.00017 0.00002 1.98756 A3 1.82549 -0.00001 0.00018 -0.00021 -0.00003 1.82546 A4 1.98754 0.00001 -0.00014 0.00017 0.00002 1.98756 A5 1.82549 -0.00001 0.00018 -0.00021 -0.00003 1.82546 A6 1.82549 -0.00001 0.00018 -0.00021 -0.00003 1.82546 A7 1.88272 0.00001 -0.00002 0.00010 0.00009 1.88281 A8 1.88272 0.00001 -0.00002 0.00010 0.00009 1.88281 A9 1.93778 -0.00001 0.00001 -0.00010 -0.00008 1.93770 A10 1.88272 0.00001 -0.00002 0.00010 0.00009 1.88281 A11 1.93778 -0.00001 0.00001 -0.00010 -0.00008 1.93770 A12 1.93778 -0.00001 0.00001 -0.00010 -0.00008 1.93770 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=-1.604969D-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) 113.8774 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8774 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.593 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8774 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.593 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.593 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.872 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.872 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0267 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.872 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0267 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0267 -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 1.171003 -1.244933 2 1 0 1.014118 -0.585501 -1.244933 3 1 0 -1.014118 -0.585501 -1.244933 4 1 0 0.000000 -0.950769 1.093550 5 1 0 0.823390 0.475384 1.093550 6 1 0 -0.823390 0.475384 1.093550 7 5 0 0.000000 0.000000 -0.940062 8 7 0 0.000000 0.000000 0.728076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028236 0.000000 3 H 2.028236 2.028236 0.000000 4 H 3.157596 2.574948 2.574948 0.000000 5 H 2.574948 2.574948 3.157596 1.646779 0.000000 6 H 2.574948 3.157596 2.574948 1.646779 1.646779 7 B 1.210039 1.210039 1.210039 2.244891 2.244891 8 N 2.294343 2.294343 2.294343 1.018593 1.018593 6 7 8 6 H 0.000000 7 B 2.244891 0.000000 8 N 1.018593 1.668138 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 -1.171003 -1.241715 2 1 0 -1.014118 0.585501 -1.241715 3 1 0 1.014118 0.585501 -1.241715 4 1 0 0.000000 0.950769 1.096768 5 1 0 -0.823390 -0.475384 1.096768 6 1 0 0.823390 -0.475384 1.096768 7 5 0 0.000000 0.000000 -0.936844 8 7 0 0.000000 0.000000 0.731294 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4665543 17.4986024 17.4986024 ********************************************************************** 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 -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88739 0.95655 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54902 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76067 1.76067 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27033 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44312 2.44312 2.44792 2.69150 2.69150 Alpha virt. eigenvalues -- 2.72441 2.90646 2.90646 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766733 -0.020039 -0.020039 0.003400 -0.001438 -0.001438 2 H -0.020039 0.766733 -0.020039 -0.001438 -0.001438 0.003400 3 H -0.020039 -0.020039 0.766733 -0.001438 0.003400 -0.001438 4 H 0.003400 -0.001438 -0.001438 0.418958 -0.021355 -0.021355 5 H -0.001438 -0.001438 0.003400 -0.021355 0.418958 -0.021355 6 H -0.001438 0.003400 -0.001438 -0.021355 -0.021355 0.418958 7 B 0.417340 0.417340 0.417340 -0.017533 -0.017533 -0.017533 8 N -0.027547 -0.027547 -0.027547 0.338487 0.338487 0.338487 7 8 1 H 0.417340 -0.027547 2 H 0.417340 -0.027547 3 H 0.417340 -0.027547 4 H -0.017533 0.338487 5 H -0.017533 0.338487 6 H -0.017533 0.338487 7 B 3.582034 0.182832 8 N 0.182832 6.475974 Mulliken charges: 1 1 H -0.116971 2 H -0.116971 3 H -0.116971 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 B 0.035712 8 N -0.591625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315202 8 N 0.315202 Electronic spatial extent (au): = 117.9550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5750 YY= -15.5750 ZZ= -16.1085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1779 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3924 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7254 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5239 YYZZ= -23.5239 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043460172541D+01 E-N=-2.729558278310D+02 KE= 8.236640349537D+01 Symmetry A' KE= 7.822411032460D+01 Symmetry A" KE= 4.142293170764D+00 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|WLL12|16- Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimisat ion||0,1|H,0.0000000041,1.1710026656,-1.2449326887|H,1.0141180552,-0.5 85501338,-1.2449326887|H,-1.0141180593,-0.5855013309,-1.2449326887|H,- 0.0000000033,-0.9507685653,1.0935496838|H,0.8233897314,0.4753842781,1. 0935496838|H,-0.8233897281,0.4753842839,1.0935496838|B,0.,-0.000000001 1,-0.9400617267|N,0.,-0.0000000011,0.7280762924||Version=EM64W-G09RevD .01|State=1-A1|HF=-83.2246901|RMSD=1.637e-009|RMSF=5.922e-005|Dipole=0 .,0.,2.1893401|Quadrupole=0.1322361,0.1322361,-0.2644723,0.,0.,0.|PG=C 03V [C3(B1N1),3SGV(H2)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 15:59:32 2014.