Entering Link 1 = C:\G09W\l1.exe PID= 3888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 06-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_NH3BH3_OPT(6-31G).chk ----------------------------------- # opt b3lyp/6-31g 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=6,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.58551 1.01407 -1.25499 H 0.58545 -1.0141 -1.25499 H -1.17096 0.00003 -1.25499 H -0.48432 -0.83855 1.08784 H 0.96837 -0.00016 1.08784 H -0.48405 0.83871 1.08784 B 0. 0. -0.94096 N 0. 0. 0.74375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2123 estimate D2E/DX2 ! ! R2 R(2,7) 1.2123 estimate D2E/DX2 ! ! R3 R(3,7) 1.2123 estimate D2E/DX2 ! ! R4 R(4,8) 1.0277 estimate D2E/DX2 ! ! R5 R(5,8) 1.0277 estimate D2E/DX2 ! ! R6 R(6,8) 1.0277 estimate D2E/DX2 ! ! R7 R(7,8) 1.6847 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.538 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.538 estimate D2E/DX2 ! ! A3 A(1,7,8) 105.0124 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.538 estimate D2E/DX2 ! ! A5 A(2,7,8) 105.0124 estimate D2E/DX2 ! ! A6 A(3,7,8) 105.0124 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.3806 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.3806 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.5618 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.3805 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.5617 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.5617 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9923 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0077 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9923 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0077 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9923 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9923 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9923 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9923 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0077 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 0.585507 1.014067 -1.254992 2 1 0 0.585454 -1.014098 -1.254992 3 1 0 -1.170961 0.000031 -1.254992 4 1 0 -0.484317 -0.838551 1.087843 5 1 0 0.968365 -0.000155 1.087843 6 1 0 -0.484048 0.838707 1.087843 7 5 0 0.000000 0.000000 -0.940963 8 7 0 0.000000 0.000000 0.743752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028165 0.000000 3 H 2.028164 2.028165 0.000000 4 H 3.172632 2.581492 2.581390 0.000000 5 H 2.581492 2.581391 3.172632 1.677258 0.000000 6 H 2.581390 3.172632 2.581492 1.677258 1.677258 7 B 1.212338 1.212339 1.212338 2.248062 2.248062 8 N 2.316490 2.316491 2.316490 1.027682 1.027682 6 7 8 6 H 0.000000 7 B 2.248063 0.000000 8 N 1.027682 1.684715 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014067 -0.585507 -1.254992 2 1 0 -1.014097 -0.585454 -1.254992 3 1 0 0.000030 1.170961 -1.254992 4 1 0 -0.838551 0.484317 1.087843 5 1 0 -0.000155 -0.968365 1.087843 6 1 0 0.838706 0.484048 1.087843 7 5 0 0.000000 0.000000 -0.940963 8 7 0 0.000000 0.000000 0.743752 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3951113 17.2380262 17.2380262 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1421553655 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=1049794. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1940688889 A.U. after 11 cycles Convg = 0.9722D-08 -V/T = 2.0068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40859 -6.67035 -0.94840 -0.55196 -0.55196 Alpha occ. eigenvalues -- -0.49987 -0.34477 -0.26588 -0.26588 Alpha virt. eigenvalues -- 0.02305 0.10050 0.10050 0.18272 0.22347 Alpha virt. eigenvalues -- 0.22347 0.24982 0.46524 0.46524 0.50044 Alpha virt. eigenvalues -- 0.69189 0.72043 0.72043 0.81046 0.85262 Alpha virt. eigenvalues -- 0.85262 0.91425 1.03831 1.07208 1.07208 Alpha virt. eigenvalues -- 1.49371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.765583 -0.024383 -0.024383 0.003075 -0.001989 -0.001990 2 H -0.024383 0.765583 -0.024383 -0.001989 -0.001990 0.003075 3 H -0.024383 -0.024383 0.765583 -0.001990 0.003075 -0.001989 4 H 0.003075 -0.001989 -0.001990 0.397928 -0.022899 -0.022899 5 H -0.001989 -0.001990 0.003075 -0.022899 0.397928 -0.022899 6 H -0.001990 0.003075 -0.001989 -0.022899 -0.022899 0.397928 7 B 0.418192 0.418192 0.418192 -0.012426 -0.012426 -0.012426 8 N -0.030359 -0.030359 -0.030359 0.309327 0.309327 0.309327 7 8 1 H 0.418192 -0.030359 2 H 0.418192 -0.030359 3 H 0.418192 -0.030359 4 H -0.012426 0.309327 5 H -0.012426 0.309327 6 H -0.012426 0.309327 7 B 3.642801 0.096730 8 N 0.096730 6.853926 Mulliken atomic charges: 1 1 H -0.103745 2 H -0.103745 3 H -0.103745 4 H 0.351874 5 H 0.351874 6 H 0.351874 7 B 0.043173 8 N -0.787560 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.268061 8 N 0.268061 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.3356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7116 Tot= 5.7116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6537 YY= -15.6537 ZZ= -16.3225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2230 YY= 0.2230 ZZ= -0.4459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -1.7006 ZZZ= 18.4692 XYY= -0.0006 XXY= 1.7006 XXZ= 8.3181 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.3181 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5484 YYYY= -34.5484 ZZZZ= -108.9478 XXXY= 0.0000 XXXZ= 0.0006 YYYX= 0.0000 YYYZ= -0.6841 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.5161 XXZZ= -23.9280 YYZZ= -23.9280 XXYZ= 0.6841 YYXZ= -0.0006 ZZXY= 0.0000 N-N= 4.014215536551D+01 E-N=-2.725980915242D+02 KE= 8.262990912315D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000158875 -0.000275326 0.000399288 2 1 -0.000159002 0.000275253 0.000399288 3 1 0.000317877 0.000000073 0.000399288 4 1 0.002971200 0.005146151 -0.002417970 5 1 -0.005942297 0.000000059 -0.002417970 6 1 0.002971098 -0.005146210 -0.002417970 7 5 0.000000000 0.000000000 -0.000587001 8 7 0.000000000 0.000000000 0.006643049 ------------------------------------------------------------------- Cartesian Forces: Max 0.006643049 RMS 0.002651482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006408906 RMS 0.002116588 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. Eigenvalues --- 0.00230 0.05698 0.05698 0.06529 0.06529 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18760 0.23786 0.23786 0.23786 Eigenvalues --- 0.43135 0.43135 0.431351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.97923465D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00587838 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 ClnCor: largest displacement from symmetrization is 1.93D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29099 -0.00041 0.00000 -0.00172 -0.00172 2.28926 R2 2.29099 -0.00041 0.00000 -0.00172 -0.00172 2.28926 R3 2.29099 -0.00041 0.00000 -0.00172 -0.00172 2.28926 R4 1.94204 -0.00641 0.00000 -0.01485 -0.01485 1.92719 R5 1.94204 -0.00641 0.00000 -0.01485 -0.01485 1.92719 R6 1.94204 -0.00641 0.00000 -0.01485 -0.01485 1.92719 R7 3.18365 -0.00061 0.00000 -0.00325 -0.00325 3.18040 A1 1.98161 0.00034 0.00000 0.00212 0.00212 1.98373 A2 1.98161 0.00034 0.00000 0.00212 0.00212 1.98373 A3 1.83281 -0.00042 0.00000 -0.00260 -0.00260 1.83021 A4 1.98161 0.00034 0.00000 0.00212 0.00212 1.98373 A5 1.83281 -0.00042 0.00000 -0.00260 -0.00260 1.83021 A6 1.83281 -0.00042 0.00000 -0.00260 -0.00260 1.83021 A7 1.90905 0.00028 0.00000 0.00175 0.00175 1.91080 A8 1.90905 0.00028 0.00000 0.00175 0.00175 1.91080 A9 1.91221 -0.00028 0.00000 -0.00174 -0.00175 1.91047 A10 1.90905 0.00028 0.00000 0.00175 0.00175 1.91080 A11 1.91221 -0.00028 0.00000 -0.00174 -0.00175 1.91047 A12 1.91221 -0.00028 0.00000 -0.00174 -0.00175 1.91047 D1 3.14146 0.00000 0.00000 -0.00012 -0.00012 3.14134 D2 -1.04733 0.00000 0.00000 -0.00012 -0.00012 -1.04745 D3 1.04706 0.00000 0.00000 -0.00012 -0.00012 1.04695 D4 -1.04733 0.00000 0.00000 -0.00012 -0.00012 -1.04745 D5 1.04706 0.00000 0.00000 -0.00012 -0.00012 1.04695 D6 3.14146 0.00000 0.00000 -0.00012 -0.00012 3.14134 D7 1.04706 0.00000 0.00000 -0.00012 -0.00012 1.04695 D8 3.14146 0.00000 0.00000 -0.00012 -0.00012 3.14134 D9 -1.04733 0.00000 0.00000 -0.00012 -0.00012 -1.04745 Item Value Threshold Converged? Maximum Force 0.006409 0.000450 NO RMS Force 0.002117 0.000300 NO Maximum Displacement 0.012867 0.001800 NO RMS Displacement 0.005879 0.001200 NO Predicted change in Energy=-1.490710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.585425 1.014034 -1.250467 2 1 0 0.585467 -1.014010 -1.250467 3 1 0 -1.170892 -0.000024 -1.250467 4 1 0 -0.480969 -0.832622 1.083060 5 1 0 0.961556 -0.000220 1.083060 6 1 0 -0.480587 0.832842 1.083060 7 5 0 0.000000 0.000000 -0.939717 8 7 0 0.000000 0.000000 0.743278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028045 0.000000 3 H 2.028045 2.028045 0.000000 4 H 3.161121 2.572068 2.571879 0.000000 5 H 2.572068 2.571879 3.161121 1.665464 0.000000 6 H 2.571879 3.161121 2.572068 1.665464 1.665464 7 B 1.211426 1.211426 1.211426 2.239692 2.239692 8 N 2.312143 2.312143 2.312143 1.019825 1.019825 6 7 8 6 H 0.000000 7 B 2.239692 0.000000 8 N 1.019825 1.682995 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014034 -0.585425 -1.250586 2 1 0 -1.014010 -0.585467 -1.250586 3 1 0 -0.000024 1.170892 -1.250586 4 1 0 -0.832622 0.480969 1.082942 5 1 0 -0.000220 -0.961556 1.082942 6 1 0 0.832842 0.480587 1.082942 7 5 0 0.000000 0.000000 -0.939836 8 7 0 0.000000 0.000000 0.743159 --------------------------------------------------------------------- Rotational constants (GHZ): 72.8146368 17.3096296 17.3096296 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2769467196 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) 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. Keep R1 ints in memory in canonical form, NReq=1049794. SCF Done: E(RB3LYP) = -83.1942215476 A.U. after 7 cycles Convg = 0.5049D-08 -V/T = 2.0063 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 -0.000015661 -0.000027844 -0.000035463 2 1 -0.000016283 0.000027484 -0.000035463 3 1 0.000031944 0.000000359 -0.000035463 4 1 -0.000042902 -0.000073235 -0.000416301 5 1 0.000084874 -0.000000537 -0.000416301 6 1 -0.000041972 0.000073772 -0.000416301 7 5 0.000000000 0.000000000 -0.000280814 8 7 0.000000000 0.000000000 0.001636106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636106 RMS 0.000371038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000405617 RMS 0.000204028 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.53D-04 DEPred=-1.49D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1222D-02 Trust test= 1.02D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05717 0.05717 0.06556 0.06556 Eigenvalues --- 0.15292 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16156 0.18890 0.23780 0.23786 0.23786 Eigenvalues --- 0.43135 0.43135 0.436931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.25121422D-06 EMin= 2.29999923D-03 Quartic linear search produced a step of 0.01650. Iteration 1 RMS(Cart)= 0.00096326 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 ClnCor: largest displacement from symmetrization is 2.21D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28926 -0.00002 -0.00003 -0.00011 -0.00013 2.28913 R2 2.28926 -0.00002 -0.00003 -0.00011 -0.00013 2.28913 R3 2.28926 -0.00002 -0.00003 -0.00011 -0.00013 2.28913 R4 1.92719 -0.00006 -0.00025 -0.00025 -0.00049 1.92670 R5 1.92719 -0.00006 -0.00025 -0.00025 -0.00049 1.92670 R6 1.92719 -0.00006 -0.00025 -0.00025 -0.00049 1.92670 R7 3.18040 0.00039 -0.00005 0.00208 0.00202 3.18242 A1 1.98373 -0.00005 0.00003 -0.00029 -0.00025 1.98348 A2 1.98373 -0.00005 0.00003 -0.00029 -0.00025 1.98348 A3 1.83021 0.00006 -0.00004 0.00035 0.00031 1.83052 A4 1.98373 -0.00005 0.00003 -0.00029 -0.00025 1.98348 A5 1.83021 0.00006 -0.00004 0.00035 0.00031 1.83052 A6 1.83021 0.00006 -0.00004 0.00035 0.00031 1.83052 A7 1.91080 0.00041 0.00003 0.00259 0.00261 1.91341 A8 1.91080 0.00041 0.00003 0.00259 0.00261 1.91341 A9 1.91047 -0.00041 -0.00003 -0.00259 -0.00262 1.90785 A10 1.91080 0.00041 0.00003 0.00259 0.00261 1.91341 A11 1.91047 -0.00041 -0.00003 -0.00259 -0.00262 1.90785 A12 1.91047 -0.00041 -0.00003 -0.00259 -0.00262 1.90785 D1 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D2 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04748 D3 1.04695 0.00000 0.00000 -0.00003 -0.00003 1.04692 D4 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04748 D5 1.04695 0.00000 0.00000 -0.00003 -0.00003 1.04692 D6 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D7 1.04695 0.00000 0.00000 -0.00003 -0.00003 1.04692 D8 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D9 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04748 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000204 0.000300 YES Maximum Displacement 0.003105 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-3.672129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.585330 1.013898 -1.250240 2 1 0 0.585396 -1.013860 -1.250240 3 1 0 -1.170727 -0.000038 -1.250240 4 1 0 -0.481304 -0.833168 1.082095 5 1 0 0.962197 -0.000237 1.082095 6 1 0 -0.480893 0.833405 1.082095 7 5 0 0.000000 0.000000 -0.939144 8 7 0 0.000000 0.000000 0.744921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027758 0.000000 3 H 2.027758 2.027758 0.000000 4 H 3.160562 2.571048 2.570836 0.000000 5 H 2.571048 2.570836 3.160562 1.666573 0.000000 6 H 2.570836 3.160562 2.571048 1.666573 1.666573 7 B 1.211356 1.211356 1.211356 2.238578 2.238578 8 N 2.313281 2.313281 2.313281 1.019563 1.019563 6 7 8 6 H 0.000000 7 B 2.238578 0.000000 8 N 1.019563 1.684065 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013898 -0.585330 -1.251034 2 1 0 -1.013860 -0.585396 -1.251034 3 1 0 -0.000038 1.170727 -1.251034 4 1 0 -0.833168 0.481304 1.081302 5 1 0 -0.000237 -0.962197 1.081302 6 1 0 0.833405 0.480893 1.081302 7 5 0 0.000000 0.000000 -0.939938 8 7 0 0.000000 0.000000 0.744127 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7878273 17.2999215 17.2999215 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2725893490 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) 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. Keep R1 ints in memory in canonical form, NReq=1049794. SCF Done: E(RB3LYP) = -83.1942265063 A.U. after 7 cycles Convg = 0.1519D-08 -V/T = 2.0063 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 0.000002780 0.000003993 0.000012241 2 1 0.000002068 -0.000004404 0.000012241 3 1 -0.000004848 0.000000412 0.000012241 4 1 -0.000032438 -0.000055138 -0.000123602 5 1 0.000063970 -0.000000523 -0.000123602 6 1 -0.000031532 0.000055661 -0.000123602 7 5 0.000000000 0.000000000 -0.000307701 8 7 0.000000000 0.000000000 0.000641785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641785 RMS 0.000153460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000270979 RMS 0.000080747 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.96D-06 DEPred=-3.67D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 6.82D-03 DXNew= 5.0454D-01 2.0448D-02 Trust test= 1.35D+00 RLast= 6.82D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05745 0.05745 0.06552 0.06552 Eigenvalues --- 0.09712 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16412 0.18967 0.23786 0.23786 0.23802 Eigenvalues --- 0.43135 0.43135 0.444771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.64830456D-07. DIIS coeffs: 1.54268 -0.54268 Iteration 1 RMS(Cart)= 0.00051066 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000144 ClnCor: largest displacement from symmetrization is 1.50D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28913 0.00000 -0.00007 0.00005 -0.00002 2.28911 R2 2.28913 0.00000 -0.00007 0.00005 -0.00002 2.28911 R3 2.28913 0.00000 -0.00007 0.00005 -0.00002 2.28911 R4 1.92670 0.00002 -0.00027 0.00010 -0.00016 1.92653 R5 1.92670 0.00002 -0.00027 0.00010 -0.00016 1.92653 R6 1.92670 0.00002 -0.00027 0.00010 -0.00016 1.92653 R7 3.18242 0.00027 0.00110 0.00118 0.00228 3.18470 A1 1.98348 0.00001 -0.00014 0.00029 0.00016 1.98363 A2 1.98348 0.00001 -0.00014 0.00029 0.00016 1.98363 A3 1.83052 -0.00002 0.00017 -0.00036 -0.00019 1.83033 A4 1.98348 0.00001 -0.00014 0.00029 0.00016 1.98363 A5 1.83052 -0.00002 0.00017 -0.00036 -0.00019 1.83033 A6 1.83052 -0.00002 0.00017 -0.00036 -0.00019 1.83033 A7 1.91341 0.00013 0.00142 0.00002 0.00143 1.91484 A8 1.91341 0.00013 0.00142 0.00002 0.00143 1.91484 A9 1.90785 -0.00013 -0.00142 -0.00002 -0.00144 1.90640 A10 1.91341 0.00013 0.00142 0.00002 0.00143 1.91484 A11 1.90785 -0.00013 -0.00142 -0.00002 -0.00144 1.90640 A12 1.90785 -0.00013 -0.00142 -0.00002 -0.00144 1.90640 D1 3.14131 0.00000 -0.00002 -0.00002 -0.00004 3.14127 D2 -1.04748 0.00000 -0.00002 -0.00002 -0.00004 -1.04752 D3 1.04692 0.00000 -0.00002 -0.00002 -0.00004 1.04688 D4 -1.04748 0.00000 -0.00002 -0.00002 -0.00004 -1.04752 D5 1.04692 0.00000 -0.00002 -0.00002 -0.00004 1.04688 D6 3.14131 0.00000 -0.00002 -0.00002 -0.00004 3.14127 D7 1.04692 0.00000 -0.00002 -0.00002 -0.00004 1.04688 D8 3.14131 0.00000 -0.00002 -0.00002 -0.00004 3.14127 D9 -1.04748 0.00000 -0.00002 -0.00002 -0.00004 -1.04752 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.001982 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-8.865491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.585339 1.013950 -1.250169 2 1 0 0.585437 -1.013893 -1.250169 3 1 0 -1.170776 -0.000057 -1.250169 4 1 0 -0.481526 -0.833506 1.081727 5 1 0 0.962600 -0.000260 1.081727 6 1 0 -0.481075 0.833767 1.081727 7 5 0 0.000000 0.000000 -0.939300 8 7 0 0.000000 0.000000 0.745969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027843 0.000000 3 H 2.027843 2.027843 0.000000 4 H 3.160543 2.570737 2.570495 0.000000 5 H 2.570737 2.570495 3.160543 1.667273 0.000000 6 H 2.570495 3.160543 2.570737 1.667273 1.667273 7 B 1.211345 1.211345 1.211345 2.238560 2.238560 8 N 2.314149 2.314149 2.314149 1.019477 1.019477 6 7 8 6 H 0.000000 7 B 2.238560 0.000000 8 N 1.019477 1.685269 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013950 -0.585339 -1.251278 2 1 0 -1.013893 -0.585437 -1.251278 3 1 0 -0.000057 1.170776 -1.251278 4 1 0 -0.833506 0.481526 1.080618 5 1 0 -0.000260 -0.962600 1.080618 6 1 0 0.833766 0.481075 1.080618 7 5 0 0.000000 0.000000 -0.940409 8 7 0 0.000000 0.000000 0.744861 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7595728 17.2858135 17.2858135 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2636666243 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) 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. Keep R1 ints in memory in canonical form, NReq=1049794. SCF Done: E(RB3LYP) = -83.1942274835 A.U. after 6 cycles Convg = 0.7827D-08 -V/T = 2.0063 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 0.000000919 0.000000614 0.000023545 2 1 0.000000073 -0.000001103 0.000023545 3 1 -0.000000991 0.000000489 0.000023545 4 1 -0.000004011 -0.000006061 0.000012074 5 1 0.000007254 -0.000000444 0.000012074 6 1 -0.000003243 0.000006504 0.000012074 7 5 0.000000000 0.000000000 -0.000172553 8 7 0.000000000 0.000000000 0.000065696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172553 RMS 0.000038919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000101917 RMS 0.000024118 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.77D-07 DEPred=-8.87D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.23D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05760 0.05760 0.06554 0.06554 Eigenvalues --- 0.08499 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16798 0.19934 0.23786 0.23786 0.23794 Eigenvalues --- 0.43135 0.43135 0.435191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.07349203D-08. DIIS coeffs: 1.84615 -1.29714 0.45099 Iteration 1 RMS(Cart)= 0.00018884 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000118 ClnCor: largest displacement from symmetrization is 2.04D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28911 -0.00001 0.00004 -0.00009 -0.00005 2.28906 R2 2.28911 -0.00001 0.00004 -0.00009 -0.00005 2.28906 R3 2.28911 -0.00001 0.00004 -0.00009 -0.00005 2.28906 R4 1.92653 0.00001 0.00008 -0.00007 0.00001 1.92654 R5 1.92653 0.00001 0.00008 -0.00007 0.00001 1.92654 R6 1.92653 0.00001 0.00008 -0.00007 0.00001 1.92654 R7 3.18470 0.00010 0.00101 0.00009 0.00110 3.18580 A1 1.98363 0.00003 0.00025 0.00004 0.00029 1.98392 A2 1.98363 0.00003 0.00025 0.00004 0.00029 1.98392 A3 1.83033 -0.00003 -0.00030 -0.00005 -0.00035 1.82998 A4 1.98363 0.00003 0.00025 0.00004 0.00029 1.98392 A5 1.83033 -0.00003 -0.00030 -0.00005 -0.00035 1.82998 A6 1.83033 -0.00003 -0.00030 -0.00005 -0.00035 1.82998 A7 1.91484 -0.00001 0.00003 -0.00001 0.00003 1.91487 A8 1.91484 -0.00001 0.00003 -0.00001 0.00003 1.91487 A9 1.90640 0.00001 -0.00004 0.00001 -0.00003 1.90638 A10 1.91484 -0.00001 0.00003 -0.00001 0.00003 1.91487 A11 1.90640 0.00001 -0.00004 0.00001 -0.00003 1.90638 A12 1.90640 0.00001 -0.00004 0.00001 -0.00003 1.90638 D1 3.14127 0.00000 -0.00002 0.00001 -0.00001 3.14126 D2 -1.04752 0.00000 -0.00002 0.00001 -0.00001 -1.04753 D3 1.04688 0.00000 -0.00002 0.00001 -0.00001 1.04687 D4 -1.04752 0.00000 -0.00002 0.00001 -0.00001 -1.04753 D5 1.04688 0.00000 -0.00002 0.00001 -0.00001 1.04687 D6 3.14127 0.00000 -0.00002 0.00001 -0.00001 3.14126 D7 1.04688 0.00000 -0.00002 0.00001 -0.00001 1.04687 D8 3.14127 0.00000 -0.00002 0.00001 -0.00001 3.14126 D9 -1.04752 0.00000 -0.00002 0.00001 -0.00001 -1.04753 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.122943D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2113 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2113 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2113 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0195 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0195 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0195 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6853 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.6539 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.6539 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.8703 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.6539 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.8703 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.8703 -DE/DX = 0.0 ! ! A7 A(4,8,5) 109.7124 -DE/DX = 0.0 ! ! A8 A(4,8,6) 109.7124 -DE/DX = 0.0 ! ! A9 A(4,8,7) 109.2289 -DE/DX = 0.0 ! ! A10 A(5,8,6) 109.7124 -DE/DX = 0.0 ! ! A11 A(5,8,7) 109.2289 -DE/DX = 0.0 ! ! A12 A(6,8,7) 109.2289 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9817 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0183 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9817 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0183 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9817 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9817 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9817 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9817 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.585339 1.013950 -1.250169 2 1 0 0.585437 -1.013893 -1.250169 3 1 0 -1.170776 -0.000057 -1.250169 4 1 0 -0.481526 -0.833506 1.081727 5 1 0 0.962600 -0.000260 1.081727 6 1 0 -0.481075 0.833767 1.081727 7 5 0 0.000000 0.000000 -0.939300 8 7 0 0.000000 0.000000 0.745969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027843 0.000000 3 H 2.027843 2.027843 0.000000 4 H 3.160543 2.570737 2.570495 0.000000 5 H 2.570737 2.570495 3.160543 1.667273 0.000000 6 H 2.570495 3.160543 2.570737 1.667273 1.667273 7 B 1.211345 1.211345 1.211345 2.238560 2.238560 8 N 2.314149 2.314149 2.314149 1.019477 1.019477 6 7 8 6 H 0.000000 7 B 2.238560 0.000000 8 N 1.019477 1.685269 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013950 -0.585339 -1.251278 2 1 0 -1.013893 -0.585437 -1.251278 3 1 0 -0.000057 1.170776 -1.251278 4 1 0 -0.833506 0.481526 1.080618 5 1 0 -0.000260 -0.962600 1.080618 6 1 0 0.833766 0.481075 1.080618 7 5 0 0.000000 0.000000 -0.940409 8 7 0 0.000000 0.000000 0.744861 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7595728 17.2858135 17.2858135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40630 -6.67028 -0.95128 -0.55505 -0.55505 Alpha occ. eigenvalues -- -0.49995 -0.34441 -0.26644 -0.26644 Alpha virt. eigenvalues -- 0.02558 0.10355 0.10355 0.18233 0.22361 Alpha virt. eigenvalues -- 0.22361 0.24984 0.46529 0.46529 0.49976 Alpha virt. eigenvalues -- 0.69070 0.71639 0.71639 0.81492 0.86002 Alpha virt. eigenvalues -- 0.86002 0.92000 1.03872 1.07281 1.07281 Alpha virt. eigenvalues -- 1.49476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.765459 -0.024347 -0.024347 0.003102 -0.002006 -0.002009 2 H -0.024347 0.765459 -0.024347 -0.002006 -0.002009 0.003102 3 H -0.024347 -0.024347 0.765459 -0.002009 0.003102 -0.002006 4 H 0.003102 -0.002006 -0.002009 0.395333 -0.022883 -0.022883 5 H -0.002006 -0.002009 0.003102 -0.022883 0.395333 -0.022883 6 H -0.002009 0.003102 -0.002006 -0.022883 -0.022883 0.395333 7 B 0.418472 0.418472 0.418472 -0.012316 -0.012316 -0.012316 8 N -0.030665 -0.030665 -0.030665 0.311448 0.311448 0.311448 7 8 1 H 0.418472 -0.030665 2 H 0.418472 -0.030665 3 H 0.418472 -0.030665 4 H -0.012316 0.311448 5 H -0.012316 0.311448 6 H -0.012316 0.311448 7 B 3.643267 0.096990 8 N 0.096990 6.847599 Mulliken atomic charges: 1 1 H -0.103660 2 H -0.103660 3 H -0.103660 4 H 0.352214 5 H 0.352214 6 H 0.352214 7 B 0.041274 8 N -0.786937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.269705 8 N 0.269705 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 118.9676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6808 Tot= 5.6808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6402 YY= -15.6402 ZZ= -16.3508 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2369 YY= 0.2369 ZZ= -0.4737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -1.6810 ZZZ= 18.3580 XYY= -0.0008 XXY= 1.6810 XXZ= 8.2908 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.2908 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4301 YYYY= -34.4301 ZZZZ= -108.5742 XXXY= 0.0000 XXXZ= 0.0011 YYYX= 0.0000 YYYZ= -0.6541 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4767 XXZZ= -23.8710 YYZZ= -23.8710 XXYZ= 0.6541 YYXZ= -0.0011 ZZXY= 0.0000 N-N= 4.026366662431D+01 E-N=-2.728615581573D+02 KE= 8.267122093974D+01 1|1|UNPC-CH-LAPTOP-14|FOpt|RB3LYP|6-31G|B1H6N1|SB807|06-Dec-2009|0||# opt b3lyp/6-31g geom=connectivity||Title Card Required||0,1|H,0.585338 7507,1.0139500342,-1.2501692934|H,0.5854370643,-1.0138931617,-1.250169 2934|H,-1.170775815,-0.0000567059,-1.2501692934|H,-0.4815255168,-0.833 506239,1.0817268471|H,0.9626003837,-0.0002601273,1.0817268471|H,-0.481 0748669,0.833766533,1.0817268471|B,0.,0.0000000556,-0.939300045|N,0.,0 .0000000556,0.7459693839||Version=IA32W-G09RevA.02|State=1-A|HF=-83.19 42275|RMSD=7.827e-009|RMSF=3.892e-005|Dipole=0.,0.,2.2350066|Quadrupol e=0.1761107,0.1761107,-0.3522214,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 06 20:42:15 2009.