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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** ------------------------------------- # opt b3lyp/lanl2mb 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=6,6=2,11=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=6,6=2,11=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; -------------------- Initial borazine opt -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.44963 0. H 2.12145 -1.22482 0. H -2.12145 -1.22482 0. B -1.26295 0.72916 0. H -2.27734 1.31482 0. B 1.26295 0.72916 0. H 2.27734 1.31482 0. B 0. -1.45833 0. H 0. -2.62965 0. N 1.21886 -0.70371 0. N -1.21886 -0.70371 0. N 0. 1.40741 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0422 estimate D2E/DX2 ! ! R2 R(2,10) 1.0422 estimate D2E/DX2 ! ! R3 R(3,11) 1.0422 estimate D2E/DX2 ! ! R4 R(4,5) 1.1713 estimate D2E/DX2 ! ! R5 R(4,11) 1.4335 estimate D2E/DX2 ! ! R6 R(4,12) 1.4335 estimate D2E/DX2 ! ! R7 R(6,7) 1.1713 estimate D2E/DX2 ! ! R8 R(6,10) 1.4335 estimate D2E/DX2 ! ! R9 R(6,12) 1.4335 estimate D2E/DX2 ! ! R10 R(8,9) 1.1713 estimate D2E/DX2 ! ! R11 R(8,10) 1.4335 estimate D2E/DX2 ! ! R12 R(8,11) 1.4335 estimate D2E/DX2 ! ! A1 A(5,4,11) 121.7625 estimate D2E/DX2 ! ! A2 A(5,4,12) 121.7625 estimate D2E/DX2 ! ! A3 A(11,4,12) 116.4749 estimate D2E/DX2 ! ! A4 A(7,6,10) 121.7625 estimate D2E/DX2 ! ! A5 A(7,6,12) 121.7625 estimate D2E/DX2 ! ! A6 A(10,6,12) 116.4749 estimate D2E/DX2 ! ! A7 A(9,8,10) 121.7625 estimate D2E/DX2 ! ! A8 A(9,8,11) 121.7625 estimate D2E/DX2 ! ! A9 A(10,8,11) 116.4749 estimate D2E/DX2 ! ! A10 A(2,10,6) 118.2375 estimate D2E/DX2 ! ! A11 A(2,10,8) 118.2375 estimate D2E/DX2 ! ! A12 A(6,10,8) 123.5251 estimate D2E/DX2 ! ! A13 A(3,11,4) 118.2375 estimate D2E/DX2 ! ! A14 A(3,11,8) 118.2375 estimate D2E/DX2 ! ! A15 A(4,11,8) 123.5251 estimate D2E/DX2 ! ! A16 A(1,12,4) 118.2375 estimate D2E/DX2 ! ! A17 A(1,12,6) 118.2375 estimate D2E/DX2 ! ! A18 A(4,12,6) 123.5251 estimate D2E/DX2 ! ! D1 D(5,4,11,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,4,11,8) 180.0 estimate D2E/DX2 ! ! D3 D(12,4,11,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,4,11,8) 0.0 estimate D2E/DX2 ! ! D5 D(5,4,12,1) 0.0 estimate D2E/DX2 ! ! D6 D(5,4,12,6) 180.0 estimate D2E/DX2 ! ! D7 D(11,4,12,1) 180.0 estimate D2E/DX2 ! ! D8 D(11,4,12,6) 0.0 estimate D2E/DX2 ! ! D9 D(7,6,10,2) 0.0 estimate D2E/DX2 ! ! D10 D(7,6,10,8) 180.0 estimate D2E/DX2 ! ! D11 D(12,6,10,2) 180.0 estimate D2E/DX2 ! ! D12 D(12,6,10,8) 0.0 estimate D2E/DX2 ! ! D13 D(7,6,12,1) 0.0 estimate D2E/DX2 ! ! D14 D(7,6,12,4) 180.0 estimate D2E/DX2 ! ! D15 D(10,6,12,1) 180.0 estimate D2E/DX2 ! ! D16 D(10,6,12,4) 0.0 estimate D2E/DX2 ! ! D17 D(9,8,10,2) 0.0 estimate D2E/DX2 ! ! D18 D(9,8,10,6) 180.0 estimate D2E/DX2 ! ! D19 D(11,8,10,2) 180.0 estimate D2E/DX2 ! ! D20 D(11,8,10,6) 0.0 estimate D2E/DX2 ! ! D21 D(9,8,11,3) 0.0 estimate D2E/DX2 ! ! D22 D(9,8,11,4) 180.0 estimate D2E/DX2 ! ! D23 D(10,8,11,3) 180.0 estimate D2E/DX2 ! ! D24 D(10,8,11,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 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 2.449634 0.000000 2 1 0 2.121445 -1.224817 0.000000 3 1 0 -2.121445 -1.224817 0.000000 4 5 0 -1.262949 0.729164 0.000000 5 1 0 -2.277343 1.314825 0.000000 6 5 0 1.262949 0.729164 0.000000 7 1 0 2.277343 1.314825 0.000000 8 5 0 0.000000 -1.458328 0.000000 9 1 0 0.000000 -2.629649 0.000000 10 7 0 1.218857 -0.703707 0.000000 11 7 0 -1.218857 -0.703707 0.000000 12 7 0 0.000000 1.407414 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.242891 0.000000 3 H 4.242891 4.242891 0.000000 4 B 2.134258 3.907962 2.134258 0.000000 5 H 2.544422 5.079283 2.544422 1.171322 0.000000 6 B 2.134258 2.134258 3.907962 2.525898 3.588407 7 H 2.544422 2.544422 5.079283 3.588407 4.554686 8 B 3.907962 2.134258 2.134258 2.525898 3.588407 9 H 5.079283 2.544422 2.544422 3.588407 4.554686 10 N 3.380706 1.042220 3.380706 2.865742 4.037064 11 N 3.380706 3.380706 1.042220 1.433549 2.279224 12 N 1.042220 3.380706 3.380706 1.433549 2.279224 6 7 8 9 10 6 B 0.000000 7 H 1.171322 0.000000 8 B 2.525898 3.588407 0.000000 9 H 3.588407 4.554686 1.171322 0.000000 10 N 1.433549 2.279224 1.433549 2.279224 0.000000 11 N 2.865742 4.037064 1.433549 2.279224 2.437713 12 N 1.433549 2.279224 2.865742 4.037064 2.437713 11 12 11 N 0.000000 12 N 2.437713 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.121445 -1.224817 0.000000 2 1 0 0.000000 2.449634 0.000000 3 1 0 2.121445 -1.224817 0.000000 4 5 0 0.000000 -1.458328 0.000000 5 1 0 0.000000 -2.629649 0.000000 6 5 0 -1.262949 0.729164 0.000000 7 1 0 -2.277343 1.314825 0.000000 8 5 0 1.262949 0.729164 0.000000 9 1 0 2.277343 1.314825 0.000000 10 7 0 0.000000 1.407414 0.000000 11 7 0 1.218857 -0.703707 0.000000 12 7 0 -1.218857 -0.703707 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2505789 5.2505789 2.6252895 Standard basis: LANL2MB (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.2251260757 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 172 LenP2D= 1344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T NBF= 18 2 12 4 NBsUse= 36 1.00D-06 NBFU= 18 2 12 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 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 (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') The electronic state of the initial guess is 1-A1'. 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=1197536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.614844327 A.U. after 11 cycles Convg = 0.5939D-08 -V/T = 2.0158 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.13158 -14.13135 -14.13135 -6.54682 -6.54682 Alpha occ. eigenvalues -- -6.54628 -0.83806 -0.78438 -0.78438 -0.49878 Alpha occ. eigenvalues -- -0.47277 -0.47277 -0.38018 -0.38018 -0.37292 Alpha occ. eigenvalues -- -0.34631 -0.29918 -0.27070 -0.27070 -0.20334 Alpha occ. eigenvalues -- -0.20334 Alpha virt. eigenvalues -- 0.12667 0.12667 0.25047 0.30925 0.37679 Alpha virt. eigenvalues -- 0.37679 0.44292 0.44292 0.45971 0.58366 Alpha virt. eigenvalues -- 0.58366 0.62220 0.62220 0.70063 0.74437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.527976 -0.000049 -0.000049 -0.031144 -0.002986 -0.031144 2 H -0.000049 0.527976 -0.000049 0.000056 0.000001 -0.031144 3 H -0.000049 -0.000049 0.527976 -0.031144 -0.002986 0.000056 4 B -0.031144 0.000056 -0.031144 3.574305 0.403083 -0.030182 5 H -0.002986 0.000001 -0.002986 0.403083 0.696345 0.001401 6 B -0.031144 -0.031144 0.000056 -0.030182 0.001401 3.574305 7 H -0.002986 -0.002986 0.000001 0.001401 -0.000012 0.403083 8 B 0.000056 -0.031144 -0.031144 -0.030182 0.001401 -0.030182 9 H 0.000001 -0.002986 -0.002986 0.001401 -0.000012 0.001401 10 N 0.000987 0.340903 0.000987 -0.007933 -0.000001 0.421046 11 N 0.000987 0.000987 0.340903 0.421046 -0.013974 -0.007933 12 N 0.340903 0.000987 0.000987 0.421046 -0.013974 0.421046 7 8 9 10 11 12 1 H -0.002986 0.000056 0.000001 0.000987 0.000987 0.340903 2 H -0.002986 -0.031144 -0.002986 0.340903 0.000987 0.000987 3 H 0.000001 -0.031144 -0.002986 0.000987 0.340903 0.000987 4 B 0.001401 -0.030182 0.001401 -0.007933 0.421046 0.421046 5 H -0.000012 0.001401 -0.000012 -0.000001 -0.013974 -0.013974 6 B 0.403083 -0.030182 0.001401 0.421046 -0.007933 0.421046 7 H 0.696345 0.001401 -0.000012 -0.013974 -0.000001 -0.013974 8 B 0.001401 3.574305 0.403083 0.421046 0.421046 -0.007933 9 H -0.000012 0.403083 0.696345 -0.013974 -0.013974 -0.000001 10 N -0.013974 0.421046 -0.013974 6.322413 -0.017045 -0.017045 11 N -0.000001 0.421046 -0.013974 -0.017045 6.322413 -0.017045 12 N -0.013974 -0.007933 -0.000001 -0.017045 -0.017045 6.322413 Mulliken atomic charges: 1 1 H 0.197448 2 H 0.197448 3 H 0.197448 4 B 0.308248 5 H -0.068286 6 B 0.308248 7 H -0.068286 8 B 0.308248 9 H -0.068286 10 N -0.437410 11 N -0.437410 12 N -0.437410 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.239963 6 B 0.239963 8 B 0.239963 10 N -0.239963 11 N -0.239963 12 N -0.239963 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 471.9058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2044 YY= -31.2044 ZZ= -33.1841 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6599 YY= 0.6599 ZZ= -1.3198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0111 ZZZ= 0.0000 XYY= 0.0000 XXY= -13.0111 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.4270 YYYY= -278.4270 ZZZZ= -26.1840 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8090 XXZZ= -54.3141 YYZZ= -54.3141 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.972251260757D+02 E-N=-9.517743862675D+02 KE= 2.358825752389D+02 Symmetry A1 KE= 1.480136091607D+02 Symmetry A2 KE= 3.262506060177D+00 Symmetry B1 KE= 7.881611203304D+01 Symmetry B2 KE= 5.790347985045D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 172 LenP2D= 1344. LDataN: DoStor=T MaxTD1= 3 Len= 28 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 0.000159553 0.000000000 2 1 0.000138177 -0.000079777 0.000000000 3 1 -0.000138177 -0.000079777 0.000000000 4 5 0.000065881 -0.000038036 0.000000000 5 1 0.000011747 -0.000006782 0.000000000 6 5 -0.000065881 -0.000038036 0.000000000 7 1 -0.000011747 -0.000006782 0.000000000 8 5 0.000000000 0.000076073 0.000000000 9 1 0.000000000 0.000013564 0.000000000 10 7 0.000049593 -0.000028632 0.000000000 11 7 -0.000049593 -0.000028632 0.000000000 12 7 0.000000000 0.000057265 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159553 RMS 0.000053780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159553 RMS 0.000054276 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01777 0.01777 0.01777 0.01777 0.01777 Eigenvalues --- 0.01777 0.01777 0.01777 0.01777 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.26883 0.26883 Eigenvalues --- 0.26883 0.37345 0.37345 0.40484 0.40484 Eigenvalues --- 0.40484 0.40484 0.40974 0.40974 0.40974 RFO step: Lambda=-5.15787651D-07 EMin= 1.77728841D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023084 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96951 0.00016 0.00000 0.00039 0.00039 1.96990 R2 1.96951 0.00016 0.00000 0.00039 0.00039 1.96990 R3 1.96951 0.00016 0.00000 0.00039 0.00039 1.96990 R4 2.21348 -0.00001 0.00000 -0.00005 -0.00005 2.21343 R5 2.70902 0.00006 0.00000 0.00015 0.00015 2.70917 R6 2.70902 0.00006 0.00000 0.00015 0.00015 2.70917 R7 2.21348 -0.00001 0.00000 -0.00005 -0.00005 2.21343 R8 2.70902 0.00006 0.00000 0.00015 0.00015 2.70917 R9 2.70902 0.00006 0.00000 0.00015 0.00015 2.70917 R10 2.21348 -0.00001 0.00000 -0.00005 -0.00005 2.21343 R11 2.70902 0.00006 0.00000 0.00015 0.00015 2.70917 R12 2.70902 0.00006 0.00000 0.00015 0.00015 2.70917 A1 2.12516 -0.00004 0.00000 -0.00019 -0.00019 2.12497 A2 2.12516 -0.00004 0.00000 -0.00019 -0.00019 2.12497 A3 2.03287 0.00008 0.00000 0.00037 0.00037 2.03324 A4 2.12516 -0.00004 0.00000 -0.00019 -0.00019 2.12497 A5 2.12516 -0.00004 0.00000 -0.00019 -0.00019 2.12497 A6 2.03287 0.00008 0.00000 0.00037 0.00037 2.03324 A7 2.12516 -0.00004 0.00000 -0.00019 -0.00019 2.12497 A8 2.12516 -0.00004 0.00000 -0.00019 -0.00019 2.12497 A9 2.03287 0.00008 0.00000 0.00037 0.00037 2.03324 A10 2.06363 0.00004 0.00000 0.00019 0.00019 2.06382 A11 2.06363 0.00004 0.00000 0.00019 0.00019 2.06382 A12 2.15592 -0.00008 0.00000 -0.00037 -0.00037 2.15555 A13 2.06363 0.00004 0.00000 0.00019 0.00019 2.06382 A14 2.06363 0.00004 0.00000 0.00019 0.00019 2.06382 A15 2.15592 -0.00008 0.00000 -0.00037 -0.00037 2.15555 A16 2.06363 0.00004 0.00000 0.00019 0.00019 2.06382 A17 2.06363 0.00004 0.00000 0.00019 0.00019 2.06382 A18 2.15592 -0.00008 0.00000 -0.00037 -0.00037 2.15555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.578938D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0422 -DE/DX = 0.0002 ! ! R2 R(2,10) 1.0422 -DE/DX = 0.0002 ! ! R3 R(3,11) 1.0422 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.1713 -DE/DX = 0.0 ! ! R5 R(4,11) 1.4335 -DE/DX = 0.0001 ! ! R6 R(4,12) 1.4335 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.1713 -DE/DX = 0.0 ! ! R8 R(6,10) 1.4335 -DE/DX = 0.0001 ! ! R9 R(6,12) 1.4335 -DE/DX = 0.0001 ! ! R10 R(8,9) 1.1713 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4335 -DE/DX = 0.0001 ! ! R12 R(8,11) 1.4335 -DE/DX = 0.0001 ! ! A1 A(5,4,11) 121.7625 -DE/DX = 0.0 ! ! A2 A(5,4,12) 121.7625 -DE/DX = 0.0 ! ! A3 A(11,4,12) 116.4749 -DE/DX = 0.0001 ! ! A4 A(7,6,10) 121.7625 -DE/DX = 0.0 ! ! A5 A(7,6,12) 121.7625 -DE/DX = 0.0 ! ! A6 A(10,6,12) 116.4749 -DE/DX = 0.0001 ! ! A7 A(9,8,10) 121.7625 -DE/DX = 0.0 ! ! A8 A(9,8,11) 121.7625 -DE/DX = 0.0 ! ! A9 A(10,8,11) 116.4749 -DE/DX = 0.0001 ! ! A10 A(2,10,6) 118.2375 -DE/DX = 0.0 ! ! A11 A(2,10,8) 118.2375 -DE/DX = 0.0 ! ! A12 A(6,10,8) 123.5251 -DE/DX = -0.0001 ! ! A13 A(3,11,4) 118.2375 -DE/DX = 0.0 ! ! A14 A(3,11,8) 118.2375 -DE/DX = 0.0 ! ! A15 A(4,11,8) 123.5251 -DE/DX = -0.0001 ! ! A16 A(1,12,4) 118.2375 -DE/DX = 0.0 ! ! A17 A(1,12,6) 118.2375 -DE/DX = 0.0 ! ! A18 A(4,12,6) 123.5251 -DE/DX = -0.0001 ! ! D1 D(5,4,11,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,4,11,8) 180.0 -DE/DX = 0.0 ! ! D3 D(12,4,11,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,4,11,8) 0.0 -DE/DX = 0.0 ! ! D5 D(5,4,12,1) 0.0 -DE/DX = 0.0 ! ! D6 D(5,4,12,6) 180.0 -DE/DX = 0.0 ! ! D7 D(11,4,12,1) 180.0 -DE/DX = 0.0 ! ! D8 D(11,4,12,6) 0.0 -DE/DX = 0.0 ! ! D9 D(7,6,10,2) 0.0 -DE/DX = 0.0 ! ! D10 D(7,6,10,8) 180.0 -DE/DX = 0.0 ! ! D11 D(12,6,10,2) 180.0 -DE/DX = 0.0 ! ! D12 D(12,6,10,8) 0.0 -DE/DX = 0.0 ! ! D13 D(7,6,12,1) 0.0 -DE/DX = 0.0 ! ! D14 D(7,6,12,4) 180.0 -DE/DX = 0.0 ! ! D15 D(10,6,12,1) 180.0 -DE/DX = 0.0 ! ! D16 D(10,6,12,4) 0.0 -DE/DX = 0.0 ! ! D17 D(9,8,10,2) 0.0 -DE/DX = 0.0 ! ! D18 D(9,8,10,6) 180.0 -DE/DX = 0.0 ! ! D19 D(11,8,10,2) 180.0 -DE/DX = 0.0 ! ! D20 D(11,8,10,6) 0.0 -DE/DX = 0.0 ! ! D21 D(9,8,11,3) 0.0 -DE/DX = 0.0 ! ! D22 D(9,8,11,4) 180.0 -DE/DX = 0.0 ! ! D23 D(10,8,11,3) 180.0 -DE/DX = 0.0 ! ! D24 D(10,8,11,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.449634 0.000000 2 1 0 2.121445 -1.224817 0.000000 3 1 0 -2.121445 -1.224817 0.000000 4 5 0 -1.262949 0.729164 0.000000 5 1 0 -2.277343 1.314825 0.000000 6 5 0 1.262949 0.729164 0.000000 7 1 0 2.277343 1.314825 0.000000 8 5 0 0.000000 -1.458328 0.000000 9 1 0 0.000000 -2.629649 0.000000 10 7 0 1.218857 -0.703707 0.000000 11 7 0 -1.218857 -0.703707 0.000000 12 7 0 0.000000 1.407414 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.242891 0.000000 3 H 4.242891 4.242891 0.000000 4 B 2.134258 3.907962 2.134258 0.000000 5 H 2.544422 5.079283 2.544422 1.171322 0.000000 6 B 2.134258 2.134258 3.907962 2.525898 3.588407 7 H 2.544422 2.544422 5.079283 3.588407 4.554686 8 B 3.907962 2.134258 2.134258 2.525898 3.588407 9 H 5.079283 2.544422 2.544422 3.588407 4.554686 10 N 3.380706 1.042220 3.380706 2.865742 4.037064 11 N 3.380706 3.380706 1.042220 1.433549 2.279224 12 N 1.042220 3.380706 3.380706 1.433549 2.279224 6 7 8 9 10 6 B 0.000000 7 H 1.171322 0.000000 8 B 2.525898 3.588407 0.000000 9 H 3.588407 4.554686 1.171322 0.000000 10 N 1.433549 2.279224 1.433549 2.279224 0.000000 11 N 2.865742 4.037064 1.433549 2.279224 2.437713 12 N 1.433549 2.279224 2.865742 4.037064 2.437713 11 12 11 N 0.000000 12 N 2.437713 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.121445 -1.224817 0.000000 2 1 0 0.000000 2.449634 0.000000 3 1 0 -2.121445 -1.224817 0.000000 4 5 0 0.000000 -1.458328 0.000000 5 1 0 0.000000 -2.629649 0.000000 6 5 0 1.262949 0.729164 0.000000 7 1 0 2.277343 1.314825 0.000000 8 5 0 -1.262949 0.729164 0.000000 9 1 0 -2.277343 1.314825 0.000000 10 7 0 0.000000 1.407414 0.000000 11 7 0 -1.218857 -0.703707 0.000000 12 7 0 1.218857 -0.703707 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2505789 5.2505789 2.6252895 1|1|UNPC-CHWS-LAP18|FOpt|RB3LYP|LANL2MB|B3H6N3|JC808|11-Mar-2011|0||# opt b3lyp/lanl2mb geom=connectivity||Initial borazine opt||0,1|H,-0.00 00000017,2.44963398,0.|H,2.1214452567,-1.2248169871,0.|H,-2.121445255, -1.22481699,0.|B,-1.2629487616,0.7291638073,0.|H,-2.2773429482,1.31482 45631,0.|B,1.2629487606,0.729163809,0.|H,2.2773429464,1.3148245662,0.| B,0.000000001,-1.4583276134,0.|H,0.0000000018,-2.6296491264,0.|N,1.218 8566606,-0.703707219,0.|N,-1.2188566596,-0.7037072207,0.|N,-0.00000000 1,1.4074144426,0.||Version=IA32W-G09RevB.01|State=1-A1'|HF=-239.614844 3|RMSD=5.939e-009|RMSF=5.378e-005|Dipole=0.,0.,0.|Quadrupole=0.4906373 ,0.4906373,-0.9812745,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 12:40:30 2011.