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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 C.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: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ec1210\Desktop\Molecular analysis\Borazine\BorazineOpt.chk ---------------------------------------- # 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=15/3(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=3/1; 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; --------------------- Borazine Optimisation --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 0. 2.49461 0. H -2.1604 1.24731 0. H -2.16039 -1.2473 0. H 0. -2.49461 0. H 2.16039 -1.2473 0. H 2.1604 1.24731 0. N 1.20811 0.6975 0. N -1.20811 0.6975 0. N 0. -1.395 0. B 0. 1.395 0. B -1.2081 -0.6975 0. B 1.2081 -0.6975 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0996 estimate D2E/DX2 ! ! R2 R(2,8) 1.0996 estimate D2E/DX2 ! ! R3 R(3,11) 1.0996 estimate D2E/DX2 ! ! R4 R(4,9) 1.0996 estimate D2E/DX2 ! ! R5 R(5,12) 1.0996 estimate D2E/DX2 ! ! R6 R(6,7) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.395 estimate D2E/DX2 ! ! R8 R(7,12) 1.395 estimate D2E/DX2 ! ! R9 R(8,10) 1.395 estimate D2E/DX2 ! ! R10 R(8,11) 1.395 estimate D2E/DX2 ! ! R11 R(9,11) 1.395 estimate D2E/DX2 ! ! R12 R(9,12) 1.395 estimate D2E/DX2 ! ! A1 A(6,7,10) 120.0002 estimate D2E/DX2 ! ! A2 A(6,7,12) 120.0002 estimate D2E/DX2 ! ! A3 A(10,7,12) 119.9997 estimate D2E/DX2 ! ! A4 A(2,8,10) 120.0002 estimate D2E/DX2 ! ! A5 A(2,8,11) 120.0002 estimate D2E/DX2 ! ! A6 A(10,8,11) 119.9997 estimate D2E/DX2 ! ! A7 A(4,9,11) 120.0002 estimate D2E/DX2 ! ! A8 A(4,9,12) 120.0002 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9997 estimate D2E/DX2 ! ! A10 A(1,10,7) 119.9998 estimate D2E/DX2 ! ! A11 A(1,10,8) 119.9998 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0003 estimate D2E/DX2 ! ! A13 A(3,11,8) 119.9998 estimate D2E/DX2 ! ! A14 A(3,11,9) 119.9998 estimate D2E/DX2 ! ! A15 A(8,11,9) 120.0003 estimate D2E/DX2 ! ! A16 A(5,12,7) 119.9998 estimate D2E/DX2 ! ! A17 A(5,12,9) 119.9998 estimate D2E/DX2 ! ! A18 A(7,12,9) 120.0003 estimate D2E/DX2 ! ! D1 D(6,7,10,1) 0.0 estimate D2E/DX2 ! ! D2 D(6,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(12,7,10,1) 180.0 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(6,7,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(6,7,12,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0 estimate D2E/DX2 ! ! D9 D(2,8,10,1) 0.0 estimate D2E/DX2 ! ! D10 D(2,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(11,8,10,1) 180.0 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,8,11,3) 0.0 estimate D2E/DX2 ! ! D14 D(2,8,11,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,11,3) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,9,11,3) 0.0 estimate D2E/DX2 ! ! D18 D(4,9,11,8) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,3) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,9,12,5) 0.0 estimate D2E/DX2 ! ! D22 D(4,9,12,7) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,12,7) 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 2.494606 0.000000 2 1 0 -2.160398 1.247306 0.000000 3 1 0 -2.160392 -1.247303 0.000000 4 1 0 0.000000 -2.494612 0.000000 5 1 0 2.160392 -1.247303 0.000000 6 1 0 2.160398 1.247306 0.000000 7 7 0 1.208106 0.697500 0.000000 8 7 0 -1.208106 0.697500 0.000000 9 7 0 0.000000 -1.395001 0.000000 10 5 0 0.000000 1.394996 0.000000 11 5 0 -1.208102 -0.697498 0.000000 12 5 0 1.208102 -0.697498 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494609 0.000000 3 H 4.320784 2.494609 0.000000 4 H 4.989218 4.320795 2.494609 0.000000 5 H 4.320784 4.989218 4.320785 2.494609 0.000000 6 H 2.494609 4.320795 4.989218 4.320795 2.494609 7 N 2.165435 3.413078 3.889607 3.413078 2.165435 8 N 2.165435 1.099612 2.165435 3.413078 3.889607 9 N 3.889607 3.413078 2.165435 1.099612 2.165435 10 B 1.099610 2.165440 3.413069 3.889608 3.413069 11 B 3.413069 2.165440 1.099610 2.165440 3.413069 12 B 3.413069 3.889608 3.413069 2.165440 1.099610 6 7 8 9 10 6 H 0.000000 7 N 1.099612 0.000000 8 N 3.413078 2.416212 0.000000 9 N 3.413078 2.416212 2.416212 0.000000 10 B 2.165440 1.394998 1.394998 2.789996 0.000000 11 B 3.889608 2.789996 1.394998 1.394998 2.416204 12 B 2.165440 1.394998 2.789996 1.394998 2.416204 11 12 11 B 0.000000 12 B 2.416204 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HN.BH)] 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 0.000000 2.494606 0.000000 2 1 0 -2.160398 1.247306 0.000000 3 1 0 -2.160392 -1.247303 0.000000 4 1 0 0.000000 -2.494612 0.000000 5 1 0 2.160392 -1.247303 0.000000 6 1 0 2.160398 1.247306 0.000000 7 7 0 1.208106 0.697500 0.000000 8 7 0 -1.208106 0.697500 0.000000 9 7 0 0.000000 -1.395001 0.000000 10 5 0 0.000000 1.394996 0.000000 11 5 0 -1.208102 -0.697498 0.000000 12 5 0 1.208102 -0.697498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035857 5.5035857 2.7517929 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.5033480244 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 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 (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1") (A2") (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (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=27463066. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643840444 A.U. after 11 cycles Convg = 0.3470D-08 -V/T = 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31517 -14.31517 -14.31517 -6.72239 -6.72238 Alpha occ. eigenvalues -- -6.72238 -0.89039 -0.82753 -0.82753 -0.53978 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43623 -0.43200 -0.43200 Alpha occ. eigenvalues -- -0.38972 -0.36797 -0.31462 -0.31462 -0.27702 Alpha occ. eigenvalues -- -0.27702 Alpha virt. eigenvalues -- 0.03660 0.03660 0.05602 0.09774 0.09774 Alpha virt. eigenvalues -- 0.13941 0.18921 0.21996 0.21996 0.25082 Alpha virt. eigenvalues -- 0.29746 0.29746 0.31245 0.36645 0.36645 Alpha virt. eigenvalues -- 0.42461 0.42461 0.42994 0.47720 0.48269 Alpha virt. eigenvalues -- 0.48269 0.58171 0.58171 0.68623 0.71747 Alpha virt. eigenvalues -- 0.78013 0.78013 0.79156 0.79156 0.80880 Alpha virt. eigenvalues -- 0.80880 0.82749 0.89474 0.92631 0.92925 Alpha virt. eigenvalues -- 0.92925 1.02328 1.09156 1.09156 1.10402 Alpha virt. eigenvalues -- 1.10580 1.22403 1.23335 1.23335 1.29134 Alpha virt. eigenvalues -- 1.29134 1.30201 1.31430 1.31430 1.45585 Alpha virt. eigenvalues -- 1.45585 1.51667 1.69800 1.78311 1.78311 Alpha virt. eigenvalues -- 1.88308 1.88308 1.88339 1.88339 1.94705 Alpha virt. eigenvalues -- 1.94940 1.94940 2.01142 2.18262 2.18262 Alpha virt. eigenvalues -- 2.28924 2.28924 2.29465 2.34595 2.38511 Alpha virt. eigenvalues -- 2.38511 2.38859 2.40601 2.40601 2.49021 Alpha virt. eigenvalues -- 2.54059 2.54059 2.54245 2.55876 2.55876 Alpha virt. eigenvalues -- 2.72632 2.77349 2.77349 2.91702 2.93580 Alpha virt. eigenvalues -- 2.93580 3.16913 3.16913 3.17983 3.21042 Alpha virt. eigenvalues -- 3.50236 3.50236 3.61414 3.61414 3.64339 Alpha virt. eigenvalues -- 4.11391 4.19291 4.19291 4.26980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798138 -0.005335 -0.000221 0.000014 -0.000221 -0.005335 2 H -0.005335 0.470681 -0.005335 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005335 0.798138 -0.005335 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005335 0.470681 -0.005335 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005335 0.798138 -0.005335 6 H -0.005335 -0.000093 0.000014 -0.000093 -0.005335 0.470681 7 N -0.045353 0.002079 -0.000056 0.002079 -0.045353 0.342417 8 N -0.045353 0.342417 -0.045353 0.002079 -0.000056 0.002079 9 N -0.000056 0.002079 -0.045353 0.342417 -0.045353 0.002079 10 B 0.380289 -0.029173 0.004381 0.001015 0.004381 -0.029173 11 B 0.004381 -0.029173 0.380289 -0.029173 0.004381 0.001015 12 B 0.004381 0.001015 0.004381 -0.029173 0.380289 -0.029173 7 8 9 10 11 12 1 H -0.045353 -0.045353 -0.000056 0.380289 0.004381 0.004381 2 H 0.002079 0.342417 0.002079 -0.029173 -0.029173 0.001015 3 H -0.000056 -0.045353 -0.045353 0.004381 0.380289 0.004381 4 H 0.002079 0.002079 0.342417 0.001015 -0.029173 -0.029173 5 H -0.045353 -0.000056 -0.045353 0.004381 0.004381 0.380289 6 H 0.342417 0.002079 0.002079 -0.029173 0.001015 -0.029173 7 N 6.286739 -0.020967 -0.020967 0.479235 -0.022872 0.479235 8 N -0.020967 6.286739 -0.020967 0.479235 0.479235 -0.022872 9 N -0.020967 -0.020967 6.286739 -0.022872 0.479235 0.479235 10 B 0.479235 0.479235 -0.022872 3.484420 -0.011182 -0.011182 11 B -0.022872 0.479235 0.479235 -0.011182 3.484420 -0.011182 12 B 0.479235 -0.022872 0.479235 -0.011182 -0.011182 3.484420 Mulliken atomic charges: 1 1 H -0.085327 2 H 0.250917 3 H -0.085327 4 H 0.250917 5 H -0.085327 6 H 0.250917 7 N -0.436216 8 N -0.436216 9 N -0.436216 10 B 0.270626 11 B 0.270626 12 B 0.270626 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185299 8 N -0.185299 9 N -0.185299 10 B 0.185299 11 B 0.185299 12 B 0.185299 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.6783 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= -32.3454 YY= -32.3454 ZZ= -36.4061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3536 YY= 1.3536 ZZ= -2.7071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -15.9115 ZZZ= 0.0000 XYY= 0.0000 XXY= 15.9115 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5799 YYYY= -278.5799 ZZZZ= -35.7190 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8600 XXZZ= -58.7333 YYZZ= -58.7333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015033480244D+02 E-N=-9.674954149993D+02 KE= 2.408030817462D+02 Symmetry A1 KE= 1.514416074236D+02 Symmetry A2 KE= 2.965081993074D+00 Symmetry B1 KE= 8.114720294949D+01 Symmetry B2 KE= 5.249189380047D+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 0.058701510 0.000000000 2 1 0.053840365 -0.031084749 0.000000000 3 1 -0.050836999 -0.029350755 0.000000000 4 1 0.000000000 0.062169499 0.000000000 5 1 0.050836999 -0.029350755 0.000000000 6 1 -0.053840365 -0.031084750 0.000000000 7 7 0.061249752 0.035362561 0.000000000 8 7 -0.061249752 0.035362560 0.000000000 9 7 0.000000000 -0.070725121 0.000000000 10 5 0.000000000 -0.004520295 0.000000000 11 5 0.003914691 0.002260148 0.000000000 12 5 -0.003914691 0.002260148 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070725121 RMS 0.032059047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062169499 RMS 0.023190894 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.33725 0.42117 Eigenvalues --- 0.42117 0.46460 0.46460 0.46460 0.46460 RFO step: Lambda=-6.91916148D-02 EMin= 2.28724532D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846959 RMS(Int)= 0.00021406 Iteration 2 RMS(Cart)= 0.00021832 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.13D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05870 0.00000 0.10574 0.10574 2.18370 R2 2.07796 -0.06217 0.00000 -0.11199 -0.11199 1.96598 R3 2.07796 0.05870 0.00000 0.10574 0.10574 2.18370 R4 2.07796 -0.06217 0.00000 -0.11199 -0.11199 1.96598 R5 2.07796 0.05870 0.00000 0.10574 0.10574 2.18370 R6 2.07796 -0.06217 0.00000 -0.11199 -0.11199 1.96598 R7 2.63616 0.03137 0.00000 0.04302 0.04302 2.67919 R8 2.63616 0.03137 0.00000 0.04302 0.04302 2.67919 R9 2.63616 0.03137 0.00000 0.04302 0.04302 2.67919 R10 2.63616 0.03137 0.00000 0.04302 0.04302 2.67919 R11 2.63616 0.03137 0.00000 0.04302 0.04302 2.67919 R12 2.63616 0.03137 0.00000 0.04302 0.04302 2.67919 A1 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A2 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A3 2.09439 0.01157 0.00000 0.02930 0.02930 2.12369 A4 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A5 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A6 2.09439 0.01157 0.00000 0.02930 0.02930 2.12369 A7 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A8 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A9 2.09439 0.01157 0.00000 0.02930 0.02930 2.12369 A10 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A11 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A12 2.09440 -0.01157 0.00000 -0.02930 -0.02930 2.06510 A13 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A14 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A15 2.09440 -0.01157 0.00000 -0.02930 -0.02930 2.06510 A16 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A17 2.09439 0.00579 0.00000 0.01465 0.01465 2.10904 A18 2.09440 -0.01157 0.00000 -0.02930 -0.02930 2.06510 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 0.062169 0.000450 NO RMS Force 0.023191 0.000300 NO Maximum Displacement 0.171138 0.001800 NO RMS Displacement 0.048543 0.001200 NO Predicted change in Energy=-3.522714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.585168 0.000000 2 1 0 -2.118276 1.222987 0.000000 3 1 0 -2.238821 -1.292584 0.000000 4 1 0 0.000000 -2.445975 0.000000 5 1 0 2.238822 -1.292584 0.000000 6 1 0 2.118276 1.222987 0.000000 7 7 0 1.217307 0.702812 0.000000 8 7 0 -1.217307 0.702812 0.000000 9 7 0 0.000000 -1.405624 0.000000 10 5 0 0.000000 1.429603 0.000000 11 5 0 -1.238072 -0.714801 0.000000 12 5 0 1.238072 -0.714801 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518458 0.000000 3 H 4.477643 2.518458 0.000000 4 H 5.031143 4.236553 2.518458 0.000000 5 H 4.477643 5.031143 4.477643 2.518458 0.000000 6 H 2.518458 4.236553 5.031143 4.236553 2.518458 7 N 2.241673 3.375899 3.990793 3.375899 2.241673 8 N 2.241673 1.040350 2.241673 3.375899 3.990793 9 N 3.990793 3.375899 2.241673 1.040350 2.241673 10 B 1.155566 2.128329 3.524574 3.875578 3.524574 11 B 3.524574 2.128329 1.155566 2.128329 3.524574 12 B 3.524574 3.875578 3.524574 2.128329 1.155566 6 7 8 9 10 6 H 0.000000 7 N 1.040350 0.000000 8 N 3.375899 2.434613 0.000000 9 N 3.375899 2.434613 2.434613 0.000000 10 B 2.128329 1.417766 1.417766 2.835227 0.000000 11 B 3.875578 2.835227 1.417766 1.417766 2.476145 12 B 2.128329 1.417766 2.835227 1.417766 2.476145 11 12 11 B 0.000000 12 B 2.476145 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=D03H [3C2(H1N1.B1H1)] New FWG=D03H [3C2(H1B1.N1H1)] 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 -2.238822 1.292584 0.000000 2 1 0 -2.118276 -1.222987 0.000000 3 1 0 0.000000 -2.585168 0.000000 4 1 0 2.118276 -1.222987 0.000000 5 1 0 2.238822 1.292584 0.000000 6 1 0 0.000000 2.445975 0.000000 7 7 0 0.000000 1.405624 0.000000 8 7 0 -1.217307 -0.702812 0.000000 9 7 0 1.217307 -0.702812 0.000000 10 5 0 -1.238072 0.714801 0.000000 11 5 0 0.000000 -1.429603 0.000000 12 5 0 1.238072 0.714801 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3536688 5.3536688 2.6768344 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1095491124 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 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) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?C) (?B) (?D) (?D) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?C) (?B) (?D) (?D) (?A) (?A) (?B) (?D) (?D) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?A) (?A) (?B) (?C) (?D) (?D) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?D) (?D) (?C) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?B) 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. 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=27463066. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 7501 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 7501 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 7501 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. SCF Done: E(RB3LYP) = -242.678820360 A.U. after 13 cycles Convg = 0.1837D-08 -V/T = 2.0089 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 0.021121239 0.000000000 2 1 0.022082827 -0.012749526 0.000000000 3 1 -0.018291529 -0.010560620 0.000000000 4 1 0.000000000 0.025499052 0.000000000 5 1 0.018291530 -0.010560619 0.000000000 6 1 -0.022082827 -0.012749526 0.000000000 7 7 0.023328640 0.013468797 0.000000000 8 7 -0.023328640 0.013468797 0.000000000 9 7 0.000000000 -0.026937593 0.000000000 10 5 0.000000000 -0.001481348 0.000000000 11 5 0.001282885 0.000740674 0.000000000 12 5 -0.001282885 0.000740674 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026937593 RMS 0.012329290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025499052 RMS 0.008768265 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.93D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.93D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22173 0.32686 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.34811 0.42231 Eigenvalues --- 0.42231 0.46460 0.46460 0.46460 0.46957 RFO step: Lambda=-1.68538885D-04 EMin= 2.28724532D-02 Quartic linear search produced a step of 0.60206. Iteration 1 RMS(Cart)= 0.02906935 RMS(Int)= 0.00007315 Iteration 2 RMS(Cart)= 0.00007957 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.75D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18370 0.02112 0.06366 -0.00516 0.05851 2.24221 R2 1.96598 -0.02550 -0.06742 -0.00940 -0.07682 1.88915 R3 2.18370 0.02112 0.06366 -0.00516 0.05851 2.24221 R4 1.96598 -0.02550 -0.06742 -0.00940 -0.07682 1.88915 R5 2.18370 0.02112 0.06366 -0.00516 0.05851 2.24221 R6 1.96598 -0.02550 -0.06742 -0.00940 -0.07682 1.88915 R7 2.67919 0.01062 0.02590 -0.00422 0.02168 2.70087 R8 2.67919 0.01062 0.02590 -0.00422 0.02168 2.70087 R9 2.67919 0.01062 0.02590 -0.00422 0.02168 2.70087 R10 2.67919 0.01062 0.02590 -0.00422 0.02168 2.70087 R11 2.67919 0.01062 0.02590 -0.00422 0.02168 2.70087 R12 2.67919 0.01062 0.02590 -0.00422 0.02168 2.70087 A1 2.07975 -0.00228 -0.00882 -0.00058 -0.00940 2.07035 A2 2.07975 -0.00228 -0.00882 -0.00058 -0.00940 2.07035 A3 2.12369 0.00455 0.01764 0.00115 0.01880 2.14249 A4 2.07975 -0.00228 -0.00882 -0.00058 -0.00940 2.07035 A5 2.07975 -0.00228 -0.00882 -0.00058 -0.00940 2.07035 A6 2.12369 0.00455 0.01764 0.00115 0.01880 2.14249 A7 2.07975 -0.00228 -0.00882 -0.00058 -0.00940 2.07035 A8 2.07975 -0.00228 -0.00882 -0.00058 -0.00940 2.07035 A9 2.12369 0.00455 0.01764 0.00115 0.01880 2.14249 A10 2.10904 0.00228 0.00882 0.00058 0.00940 2.11844 A11 2.10904 0.00228 0.00882 0.00058 0.00940 2.11844 A12 2.06510 -0.00455 -0.01764 -0.00115 -0.01880 2.04630 A13 2.10904 0.00228 0.00882 0.00058 0.00940 2.11844 A14 2.10904 0.00228 0.00882 0.00058 0.00940 2.11844 A15 2.06510 -0.00455 -0.01764 -0.00115 -0.01880 2.04630 A16 2.10904 0.00228 0.00882 0.00058 0.00940 2.11844 A17 2.10904 0.00228 0.00882 0.00058 0.00940 2.11844 A18 2.06510 -0.00455 -0.01764 -0.00115 -0.01880 2.04630 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 0.025499 0.000450 NO RMS Force 0.008768 0.000300 NO Maximum Displacement 0.094527 0.001800 NO RMS Displacement 0.029097 0.001200 NO Predicted change in Energy=-5.951029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.635190 0.000000 2 1 0 -2.085981 1.204342 0.000000 3 1 0 -2.282142 -1.317595 0.000000 4 1 0 0.000000 -2.408684 0.000000 5 1 0 2.282142 -1.317595 0.000000 6 1 0 2.085981 1.204342 0.000000 7 7 0 1.220218 0.704493 0.000000 8 7 0 -1.220218 0.704493 0.000000 9 7 0 0.000000 -1.408986 0.000000 10 5 0 0.000000 1.448665 0.000000 11 5 0 -1.254581 -0.724333 0.000000 12 5 0 1.254581 -0.724333 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529554 0.000000 3 H 4.564283 2.529554 0.000000 4 H 5.043874 4.171962 2.529554 0.000000 5 H 4.564283 5.043874 4.564283 2.529554 0.000000 6 H 2.529554 4.171962 5.043874 4.171962 2.529554 7 N 2.283971 3.343770 4.044176 3.343770 2.283971 8 N 2.283971 0.999698 2.283971 3.343770 4.044176 9 N 4.044176 3.343770 2.283971 0.999698 2.283971 10 B 1.186525 2.100241 3.586135 3.857349 3.586135 11 B 3.586135 2.100241 1.186525 2.100241 3.586135 12 B 3.586135 3.857349 3.586135 2.100241 1.186525 6 7 8 9 10 6 H 0.000000 7 N 0.999698 0.000000 8 N 3.343770 2.440436 0.000000 9 N 3.343770 2.440436 2.440436 0.000000 10 B 2.100241 1.429239 1.429239 2.857651 0.000000 11 B 3.857349 2.857651 1.429239 1.429239 2.509161 12 B 2.100241 1.429239 2.857651 1.429239 2.509161 11 12 11 B 0.000000 12 B 2.509161 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 -2.282142 1.317595 0.000000 2 1 0 -2.085981 -1.204342 0.000000 3 1 0 0.000000 -2.635190 0.000000 4 1 0 2.085981 -1.204342 0.000000 5 1 0 2.282142 1.317595 0.000000 6 1 0 0.000000 2.408684 0.000000 7 7 0 0.000000 1.408986 0.000000 8 7 0 -1.220218 -0.704493 0.000000 9 7 0 1.220218 -0.704493 0.000000 10 5 0 -1.254581 0.724333 0.000000 11 5 0 0.000000 -1.448665 0.000000 12 5 0 1.254581 0.724333 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2850363 5.2850363 2.6425182 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1623224953 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 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) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?C) (?B) (?D) (?D) (?A) (?A) (?B) (?D) (?D) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?D) (?D) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) 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. 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=27463066. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 7501 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. SCF Done: E(RB3LYP) = -242.684218786 A.U. after 11 cycles Convg = 0.2135D-08 -V/T = 2.0092 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 0.004170173 0.000000000 2 1 -0.007941002 0.004584740 0.000000000 3 1 -0.003611476 -0.002085086 0.000000000 4 1 0.000000000 -0.009169480 0.000000000 5 1 0.003611476 -0.002085086 0.000000000 6 1 0.007941002 0.004584740 0.000000000 7 7 -0.007355340 -0.004246608 0.000000000 8 7 0.007355340 -0.004246608 0.000000000 9 7 0.000000000 0.008493215 0.000000000 10 5 0.000000000 -0.002564270 0.000000000 11 5 0.002220723 0.001282135 0.000000000 12 5 -0.002220723 0.001282135 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009169480 RMS 0.003874918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009169480 RMS 0.002406506 Search for a local minimum. Step number 3 out of a maximum of 64 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= -5.40D-03 DEPred=-5.95D-03 R= 9.07D-01 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5296D-01 Trust test= 9.07D-01 RLast= 1.84D-01 DXMaxT set to 5.53D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21818 0.22000 0.22000 0.29883 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.42287 0.42287 Eigenvalues --- 0.43455 0.46120 0.46460 0.46460 0.46460 RFO step: Lambda=-6.85095861D-04 EMin= 2.28724532D-02 Quartic linear search produced a step of -0.08764. Iteration 1 RMS(Cart)= 0.00721828 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.86D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24221 0.00417 -0.00513 0.01994 0.01481 2.25702 R2 1.88915 0.00917 0.00673 0.01412 0.02085 1.91000 R3 2.24221 0.00417 -0.00513 0.01994 0.01481 2.25702 R4 1.88915 0.00917 0.00673 0.01412 0.02085 1.91000 R5 2.24221 0.00417 -0.00513 0.01994 0.01481 2.25702 R6 1.88915 0.00917 0.00673 0.01412 0.02085 1.91000 R7 2.70087 0.00115 -0.00190 0.00541 0.00351 2.70438 R8 2.70087 0.00115 -0.00190 0.00541 0.00351 2.70438 R9 2.70087 0.00115 -0.00190 0.00541 0.00351 2.70438 R10 2.70087 0.00115 -0.00190 0.00541 0.00351 2.70438 R11 2.70087 0.00115 -0.00190 0.00541 0.00351 2.70438 R12 2.70087 0.00115 -0.00190 0.00541 0.00351 2.70438 A1 2.07035 -0.00011 0.00082 -0.00187 -0.00105 2.06930 A2 2.07035 -0.00011 0.00082 -0.00187 -0.00105 2.06930 A3 2.14249 0.00022 -0.00165 0.00374 0.00209 2.14458 A4 2.07035 -0.00011 0.00082 -0.00187 -0.00105 2.06930 A5 2.07035 -0.00011 0.00082 -0.00187 -0.00105 2.06930 A6 2.14249 0.00022 -0.00165 0.00374 0.00209 2.14458 A7 2.07035 -0.00011 0.00082 -0.00187 -0.00105 2.06930 A8 2.07035 -0.00011 0.00082 -0.00187 -0.00105 2.06930 A9 2.14249 0.00022 -0.00165 0.00374 0.00209 2.14458 A10 2.11844 0.00011 -0.00082 0.00187 0.00105 2.11949 A11 2.11844 0.00011 -0.00082 0.00187 0.00105 2.11949 A12 2.04630 -0.00022 0.00165 -0.00374 -0.00209 2.04421 A13 2.11844 0.00011 -0.00082 0.00187 0.00105 2.11949 A14 2.11844 0.00011 -0.00082 0.00187 0.00105 2.11949 A15 2.04630 -0.00022 0.00165 -0.00374 -0.00209 2.04421 A16 2.11844 0.00011 -0.00082 0.00187 0.00105 2.11949 A17 2.11844 0.00011 -0.00082 0.00187 0.00105 2.11949 A18 2.04630 -0.00022 0.00165 -0.00374 -0.00209 2.04421 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 0.009169 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.022608 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-3.954786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645737 0.000000 2 1 0 -2.096342 1.210324 0.000000 3 1 0 -2.291276 -1.322869 0.000000 4 1 0 0.000000 -2.420647 0.000000 5 1 0 2.291276 -1.322869 0.000000 6 1 0 2.096342 1.210324 0.000000 7 7 0 1.221023 0.704958 0.000000 8 7 0 -1.221023 0.704958 0.000000 9 7 0 0.000000 -1.409916 0.000000 10 5 0 0.000000 1.451376 0.000000 11 5 0 -1.256928 -0.725688 0.000000 12 5 0 1.256928 -0.725688 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540681 0.000000 3 H 4.582551 2.540681 0.000000 4 H 5.066385 4.192684 2.540681 0.000000 5 H 4.582551 5.066385 4.582551 2.540681 0.000000 6 H 2.540681 4.192684 5.066385 4.192684 2.540681 7 N 2.292929 3.355638 4.055654 3.355638 2.292929 8 N 2.292929 1.010731 2.292929 3.355638 4.055654 9 N 4.055654 3.355638 2.292929 1.010731 2.292929 10 B 1.194361 2.110155 3.598107 3.872023 3.598107 11 B 3.598107 2.110155 1.194361 2.110155 3.598107 12 B 3.598107 3.872023 3.598107 2.110155 1.194361 6 7 8 9 10 6 H 0.000000 7 N 1.010731 0.000000 8 N 3.355638 2.442047 0.000000 9 N 3.355638 2.442047 2.442047 0.000000 10 B 2.110155 1.431097 1.431097 2.861292 0.000000 11 B 3.872023 2.861292 1.431097 1.431097 2.513857 12 B 2.110155 1.431097 2.861292 1.431097 2.513857 11 12 11 B 0.000000 12 B 2.513857 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 -2.291276 1.322869 0.000000 2 1 0 -2.096342 -1.210324 0.000000 3 1 0 0.000000 -2.645737 0.000000 4 1 0 2.096342 -1.210324 0.000000 5 1 0 2.291276 1.322869 0.000000 6 1 0 0.000000 2.420647 0.000000 7 7 0 0.000000 1.409916 0.000000 8 7 0 -1.221023 -0.704958 0.000000 9 7 0 1.221023 -0.704958 0.000000 10 5 0 -1.256928 0.725688 0.000000 11 5 0 0.000000 -1.451376 0.000000 12 5 0 1.256928 0.725688 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654087 5.2654087 2.6327044 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6833155942 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 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) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) 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. 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=27463066. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. SCF Done: E(RB3LYP) = -242.684583093 A.U. after 10 cycles Convg = 0.3339D-08 -V/T = 2.0096 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 0.000346197 0.000000000 2 1 0.000792311 -0.000457441 0.000000000 3 1 -0.000299816 -0.000173099 0.000000000 4 1 0.000000000 0.000914881 0.000000000 5 1 0.000299816 -0.000173099 0.000000000 6 1 -0.000792311 -0.000457441 0.000000000 7 7 0.000422738 0.000244068 0.000000000 8 7 -0.000422738 0.000244068 0.000000000 9 7 0.000000000 -0.000488136 0.000000000 10 5 0.000000000 -0.000717330 0.000000000 11 5 0.000621226 0.000358665 0.000000000 12 5 -0.000621226 0.000358665 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914881 RMS 0.000377459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000914881 RMS 0.000266247 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.64D-04 DEPred=-3.95D-04 R= 9.21D-01 SS= 1.41D+00 RLast= 4.56D-02 DXNew= 9.2996D-01 1.3667D-01 Trust test= 9.21D-01 RLast= 4.56D-02 DXMaxT set to 5.53D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21613 0.22000 0.22000 0.27825 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.42295 0.42295 Eigenvalues --- 0.46318 0.46460 0.46460 0.46460 0.49306 RFO step: Lambda=-5.11031969D-06 EMin= 2.28724532D-02 Quartic linear search produced a step of -0.06128. Iteration 1 RMS(Cart)= 0.00069797 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.01D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25702 0.00035 -0.00091 0.00199 0.00109 2.25810 R2 1.91000 -0.00091 -0.00128 -0.00058 -0.00186 1.90814 R3 2.25702 0.00035 -0.00091 0.00199 0.00109 2.25810 R4 1.91000 -0.00091 -0.00128 -0.00058 -0.00186 1.90814 R5 2.25702 0.00035 -0.00091 0.00199 0.00109 2.25810 R6 1.91000 -0.00091 -0.00128 -0.00058 -0.00186 1.90814 R7 2.70438 -0.00040 -0.00022 -0.00060 -0.00081 2.70357 R8 2.70438 -0.00040 -0.00022 -0.00060 -0.00081 2.70357 R9 2.70438 -0.00040 -0.00022 -0.00060 -0.00081 2.70357 R10 2.70438 -0.00040 -0.00022 -0.00060 -0.00081 2.70357 R11 2.70438 -0.00040 -0.00022 -0.00060 -0.00081 2.70357 R12 2.70438 -0.00040 -0.00022 -0.00060 -0.00081 2.70357 A1 2.06930 -0.00001 0.00006 -0.00009 -0.00003 2.06927 A2 2.06930 -0.00001 0.00006 -0.00009 -0.00003 2.06927 A3 2.14458 0.00002 -0.00013 0.00019 0.00006 2.14464 A4 2.06930 -0.00001 0.00006 -0.00009 -0.00003 2.06927 A5 2.06930 -0.00001 0.00006 -0.00009 -0.00003 2.06927 A6 2.14458 0.00002 -0.00013 0.00019 0.00006 2.14464 A7 2.06930 -0.00001 0.00006 -0.00009 -0.00003 2.06927 A8 2.06930 -0.00001 0.00006 -0.00009 -0.00003 2.06927 A9 2.14458 0.00002 -0.00013 0.00019 0.00006 2.14464 A10 2.11949 0.00001 -0.00006 0.00009 0.00003 2.11952 A11 2.11949 0.00001 -0.00006 0.00009 0.00003 2.11952 A12 2.04421 -0.00002 0.00013 -0.00019 -0.00006 2.04415 A13 2.11949 0.00001 -0.00006 0.00009 0.00003 2.11952 A14 2.11949 0.00001 -0.00006 0.00009 0.00003 2.11952 A15 2.04421 -0.00002 0.00013 -0.00019 -0.00006 2.04415 A16 2.11949 0.00001 -0.00006 0.00009 0.00003 2.11952 A17 2.11949 0.00001 -0.00006 0.00009 0.00003 2.11952 A18 2.04421 -0.00002 0.00013 -0.00019 -0.00006 2.04415 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 0.000915 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.002710 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-4.066162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645899 0.000000 2 1 0 -2.095100 1.209607 0.000000 3 1 0 -2.291416 -1.322949 0.000000 4 1 0 0.000000 -2.419213 0.000000 5 1 0 2.291416 -1.322949 0.000000 6 1 0 2.095100 1.209607 0.000000 7 7 0 1.220634 0.704734 0.000000 8 7 0 -1.220634 0.704734 0.000000 9 7 0 0.000000 -1.409467 0.000000 10 5 0 0.000000 1.450963 0.000000 11 5 0 -1.256570 -0.725481 0.000000 12 5 0 1.256570 -0.725481 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.582831 2.540153 0.000000 4 H 5.065112 4.190200 2.540153 0.000000 5 H 4.582831 5.065112 4.582831 2.540153 0.000000 6 H 2.540153 4.190200 5.065112 4.190200 2.540153 7 N 2.293048 3.353952 4.055366 3.353952 2.293048 8 N 2.293048 1.009746 2.293048 3.353952 4.055366 9 N 4.055366 3.353952 2.293048 1.009746 2.293048 10 B 1.194936 2.108956 3.597940 3.870176 3.597940 11 B 3.597940 2.108956 1.194936 2.108956 3.597940 12 B 3.597940 3.870176 3.597940 2.108956 1.194936 6 7 8 9 10 6 H 0.000000 7 N 1.009746 0.000000 8 N 3.353952 2.441269 0.000000 9 N 3.353952 2.441269 2.441269 0.000000 10 B 2.108956 1.430666 1.430666 2.860430 0.000000 11 B 3.870176 2.860430 1.430666 1.430666 2.513141 12 B 2.108956 1.430666 2.860430 1.430666 2.513141 11 12 11 B 0.000000 12 B 2.513141 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 -2.291416 1.322949 0.000000 2 1 0 -2.095100 -1.209607 0.000000 3 1 0 0.000000 -2.645899 0.000000 4 1 0 2.095100 -1.209607 0.000000 5 1 0 2.291416 1.322949 0.000000 6 1 0 0.000000 2.419213 0.000000 7 7 0 0.000000 1.409467 0.000000 8 7 0 -1.220634 -0.704734 0.000000 9 7 0 1.220634 -0.704734 0.000000 10 5 0 -1.256570 0.725481 0.000000 11 5 0 0.000000 -1.450963 0.000000 12 5 0 1.256570 0.725481 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684617 5.2684617 2.6342309 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7437333396 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 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) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) 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=27463066. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 58751 trying DSYEV. SCF Done: E(RB3LYP) = -242.684587590 A.U. after 6 cycles Convg = 0.7544D-08 -V/T = 2.0096 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 0.000088616 0.000000000 2 1 0.000030169 -0.000017418 0.000000000 3 1 -0.000076744 -0.000044308 0.000000000 4 1 0.000000000 0.000034836 0.000000000 5 1 0.000076744 -0.000044308 0.000000000 6 1 -0.000030169 -0.000017418 0.000000000 7 7 0.000015803 0.000009124 0.000000000 8 7 -0.000015803 0.000009124 0.000000000 9 7 0.000000000 -0.000018248 0.000000000 10 5 0.000000000 -0.000204193 0.000000000 11 5 0.000176836 0.000102097 0.000000000 12 5 -0.000176836 0.000102097 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204193 RMS 0.000065252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088616 RMS 0.000033124 Search for a local minimum. Step number 5 out of a maximum of 64 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 5 DE= -4.50D-06 DEPred=-4.07D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 4.23D-03 DXNew= 9.2996D-01 1.2703D-02 Trust test= 1.11D+00 RLast= 4.23D-03 DXMaxT set to 5.53D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21731 0.22000 0.22000 0.25988 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.42293 0.42293 Eigenvalues --- 0.43530 0.46460 0.46460 0.46460 0.49768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.05496496D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10766 -0.10766 Iteration 1 RMS(Cart)= 0.00007493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.01D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25810 0.00009 0.00012 0.00023 0.00034 2.25845 R2 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R3 2.25810 0.00009 0.00012 0.00023 0.00034 2.25845 R4 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R5 2.25810 0.00009 0.00012 0.00023 0.00034 2.25845 R6 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R7 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R8 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R9 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R10 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R11 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 R12 2.70357 -0.00007 -0.00009 -0.00007 -0.00016 2.70341 A1 2.06927 0.00001 0.00000 0.00006 0.00006 2.06933 A2 2.06927 0.00001 0.00000 0.00006 0.00006 2.06933 A3 2.14464 -0.00002 0.00001 -0.00012 -0.00012 2.14452 A4 2.06927 0.00001 0.00000 0.00006 0.00006 2.06933 A5 2.06927 0.00001 0.00000 0.00006 0.00006 2.06933 A6 2.14464 -0.00002 0.00001 -0.00012 -0.00012 2.14452 A7 2.06927 0.00001 0.00000 0.00006 0.00006 2.06933 A8 2.06927 0.00001 0.00000 0.00006 0.00006 2.06933 A9 2.14464 -0.00002 0.00001 -0.00012 -0.00012 2.14452 A10 2.11952 -0.00001 0.00000 -0.00006 -0.00006 2.11946 A11 2.11952 -0.00001 0.00000 -0.00006 -0.00006 2.11946 A12 2.04415 0.00002 -0.00001 0.00012 0.00012 2.04427 A13 2.11952 -0.00001 0.00000 -0.00006 -0.00006 2.11946 A14 2.11952 -0.00001 0.00000 -0.00006 -0.00006 2.11946 A15 2.04415 0.00002 -0.00001 0.00012 0.00012 2.04427 A16 2.11952 -0.00001 0.00000 -0.00006 -0.00006 2.11946 A17 2.11952 -0.00001 0.00000 -0.00006 -0.00006 2.11946 A18 2.04415 0.00002 -0.00001 0.00012 0.00012 2.04427 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 0.000089 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.562055D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,8) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,11) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,9) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,12) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,12) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(6,7,10) 118.5607 -DE/DX = 0.0 ! ! A2 A(6,7,12) 118.5607 -DE/DX = 0.0 ! ! A3 A(10,7,12) 122.8787 -DE/DX = 0.0 ! ! A4 A(2,8,10) 118.5607 -DE/DX = 0.0 ! ! A5 A(2,8,11) 118.5607 -DE/DX = 0.0 ! ! A6 A(10,8,11) 122.8787 -DE/DX = 0.0 ! ! A7 A(4,9,11) 118.5607 -DE/DX = 0.0 ! ! A8 A(4,9,12) 118.5607 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8787 -DE/DX = 0.0 ! ! A10 A(1,10,7) 121.4393 -DE/DX = 0.0 ! ! A11 A(1,10,8) 121.4393 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1213 -DE/DX = 0.0 ! ! A13 A(3,11,8) 121.4393 -DE/DX = 0.0 ! ! A14 A(3,11,9) 121.4393 -DE/DX = 0.0 ! ! A15 A(8,11,9) 117.1213 -DE/DX = 0.0 ! ! A16 A(5,12,7) 121.4393 -DE/DX = 0.0 ! ! A17 A(5,12,9) 121.4393 -DE/DX = 0.0 ! ! A18 A(7,12,9) 117.1213 -DE/DX = 0.0 ! ! D1 D(6,7,10,1) 0.0 -DE/DX = 0.0 ! ! D2 D(6,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(12,7,10,1) 180.0 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(6,7,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(6,7,12,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0 -DE/DX = 0.0 ! ! D9 D(2,8,10,1) 0.0 -DE/DX = 0.0 ! ! D10 D(2,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(11,8,10,1) 180.0 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,8,11,3) 0.0 -DE/DX = 0.0 ! ! D14 D(2,8,11,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,11,3) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,9,11,3) 0.0 -DE/DX = 0.0 ! ! D18 D(4,9,11,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,3) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,9,12,5) 0.0 -DE/DX = 0.0 ! ! D22 D(4,9,12,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) 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 2.645899 0.000000 2 1 0 -2.095100 1.209607 0.000000 3 1 0 -2.291416 -1.322949 0.000000 4 1 0 0.000000 -2.419213 0.000000 5 1 0 2.291416 -1.322949 0.000000 6 1 0 2.095100 1.209607 0.000000 7 7 0 1.220634 0.704734 0.000000 8 7 0 -1.220634 0.704734 0.000000 9 7 0 0.000000 -1.409467 0.000000 10 5 0 0.000000 1.450963 0.000000 11 5 0 -1.256570 -0.725481 0.000000 12 5 0 1.256570 -0.725481 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.582831 2.540153 0.000000 4 H 5.065112 4.190200 2.540153 0.000000 5 H 4.582831 5.065112 4.582831 2.540153 0.000000 6 H 2.540153 4.190200 5.065112 4.190200 2.540153 7 N 2.293048 3.353952 4.055366 3.353952 2.293048 8 N 2.293048 1.009746 2.293048 3.353952 4.055366 9 N 4.055366 3.353952 2.293048 1.009746 2.293048 10 B 1.194936 2.108956 3.597940 3.870176 3.597940 11 B 3.597940 2.108956 1.194936 2.108956 3.597940 12 B 3.597940 3.870176 3.597940 2.108956 1.194936 6 7 8 9 10 6 H 0.000000 7 N 1.009746 0.000000 8 N 3.353952 2.441269 0.000000 9 N 3.353952 2.441269 2.441269 0.000000 10 B 2.108956 1.430666 1.430666 2.860430 0.000000 11 B 3.870176 2.860430 1.430666 1.430666 2.513141 12 B 2.108956 1.430666 2.860430 1.430666 2.513141 11 12 11 B 0.000000 12 B 2.513141 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 -2.291416 1.322949 0.000000 2 1 0 -2.095100 -1.209607 0.000000 3 1 0 0.000000 -2.645899 0.000000 4 1 0 2.095100 -1.209607 0.000000 5 1 0 2.291416 1.322949 0.000000 6 1 0 0.000000 2.419213 0.000000 7 7 0 0.000000 1.409467 0.000000 8 7 0 -1.220634 -0.704734 0.000000 9 7 0 1.220634 -0.704734 0.000000 10 5 0 -1.256570 0.725481 0.000000 11 5 0 0.000000 -1.450963 0.000000 12 5 0 1.256570 0.725481 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684617 5.2684617 2.6342309 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28705 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42109 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55304 0.55304 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88028 0.88503 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31038 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49853 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98912 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49618 2.49618 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71120 2.71120 2.73525 2.90053 2.90053 Alpha virt. eigenvalues -- 2.90132 3.11326 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44218 3.44218 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02031 4.16619 4.16619 4.31310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779573 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455301 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779573 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455301 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779573 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455301 7 N -0.037323 0.002242 -0.000062 0.002242 -0.037323 0.356184 8 N -0.037323 0.356184 -0.037323 0.002242 -0.000062 0.002242 9 N -0.000062 0.002242 -0.037323 0.356184 -0.037323 0.002242 10 B 0.383120 -0.030043 0.002906 0.000832 0.002906 -0.030043 11 B 0.002906 -0.030043 0.383120 -0.030043 0.002906 0.000832 12 B 0.002906 0.000832 0.002906 -0.030043 0.383120 -0.030043 7 8 9 10 11 12 1 H -0.037323 -0.037323 -0.000062 0.383120 0.002906 0.002906 2 H 0.002242 0.356184 0.002242 -0.030043 -0.030043 0.000832 3 H -0.000062 -0.037323 -0.037323 0.002906 0.383120 0.002906 4 H 0.002242 0.002242 0.356184 0.000832 -0.030043 -0.030043 5 H -0.037323 -0.000062 -0.037323 0.002906 0.002906 0.383120 6 H 0.356184 0.002242 0.002242 -0.030043 0.000832 -0.030043 7 N 6.335037 -0.026660 -0.026660 0.460183 -0.017035 0.460183 8 N -0.026660 6.335037 -0.026660 0.460183 0.460183 -0.017035 9 N -0.026660 -0.026660 6.335037 -0.017035 0.460183 0.460183 10 B 0.460183 0.460183 -0.017035 3.477677 -0.009017 -0.009017 11 B -0.017035 0.460183 0.460183 -0.009017 3.477677 -0.009017 12 B 0.460183 -0.017035 0.460183 -0.009017 -0.009017 3.477677 Mulliken atomic charges: 1 1 H -0.086719 2 H 0.250381 3 H -0.086719 4 H 0.250381 5 H -0.086719 6 H 0.250381 7 N -0.471008 8 N -0.471008 9 N -0.471008 10 B 0.307346 11 B 0.307346 12 B 0.307346 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220627 8 N -0.220627 9 N -0.220627 10 B 0.220627 11 B 0.220627 12 B 0.220627 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2595 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= -33.2434 YY= -33.2434 ZZ= -36.8215 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3913 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3913 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8707 YYYY= -303.8707 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2902 XXZZ= -61.7551 YYZZ= -61.7551 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977437333396D+02 E-N=-9.594898793065D+02 KE= 2.403796826274D+02 Symmetry A1 KE= 1.512550023257D+02 Symmetry A2 KE= 2.950903913004D+00 Symmetry B1 KE= 8.093664027219D+01 Symmetry B2 KE= 5.237136116484D+00 1|1|UNPC-CHWS-LAP68|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|EC1210|24-Jan-2013|0 ||# opt b3lyp/6-31g(d,p) geom=connectivity||Borazine Optimisation||0,1 |H,-0.0000000065,2.6458987354,0.|H,-2.0951000698,1.2096065824,0.|H,-2. 2914155175,-1.3229493734,0.|H,0.000000006,-2.4192131751,0.|H,2.2914155 24,-1.3229493621,0.|H,2.0951000638,1.2096065927,0.|N,1.2206343405,0.70 47335691,0.|N,-1.2206343439,0.7047335631,0.|N,0.0000000035,-1.40946713 21,0.|B,-0.0000000036,1.4509625485,0.|B,-1.2565704252,-0.7254812774,0. |B,1.2565704288,-0.7254812712,0.||Version=EM64W-G09RevC.01|HF=-242.684 5876|RMSD=7.544e-009|RMSF=6.525e-005|Dipole=0.,0.,0.|Quadrupole=0.8867 355,0.8867355,-1.773471,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 19:56:19 2013.