Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=H:\Y3C Inorganic\PROJECT\lkb_borazine_opt_d3h.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Borazine Optimisation (D3h) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 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. B 0. 1.395 0. B -1.2081 -0.6975 0. B 1.2081 -0.6975 0. N -1.20807 0.69748 0. N 0. -1.39496 0. N 1.20807 0.69748 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0996 estimate D2E/DX2 ! ! R2 R(2,10) 1.0997 estimate D2E/DX2 ! ! R3 R(3,8) 1.0996 estimate D2E/DX2 ! ! R4 R(4,11) 1.0997 estimate D2E/DX2 ! ! R5 R(5,9) 1.0996 estimate D2E/DX2 ! ! R6 R(6,12) 1.0997 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(1,7,10) 120.0014 estimate D2E/DX2 ! ! A2 A(1,7,12) 120.0014 estimate D2E/DX2 ! ! A3 A(10,7,12) 119.9972 estimate D2E/DX2 ! ! A4 A(3,8,10) 120.0014 estimate D2E/DX2 ! ! A5 A(3,8,11) 120.0014 estimate D2E/DX2 ! ! A6 A(10,8,11) 119.9972 estimate D2E/DX2 ! ! A7 A(5,9,11) 120.0014 estimate D2E/DX2 ! ! A8 A(5,9,12) 120.0014 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9972 estimate D2E/DX2 ! ! A10 A(2,10,7) 119.9986 estimate D2E/DX2 ! ! A11 A(2,10,8) 119.9986 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0028 estimate D2E/DX2 ! ! A13 A(4,11,8) 119.9986 estimate D2E/DX2 ! ! A14 A(4,11,9) 119.9986 estimate D2E/DX2 ! ! A15 A(8,11,9) 120.0028 estimate D2E/DX2 ! ! A16 A(6,12,7) 119.9986 estimate D2E/DX2 ! ! A17 A(6,12,9) 119.9986 estimate D2E/DX2 ! ! A18 A(7,12,9) 120.0028 estimate D2E/DX2 ! ! D1 D(1,7,10,2) 0.0 estimate D2E/DX2 ! ! D2 D(1,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(12,7,10,2) 180.0 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(1,7,12,6) 0.0 estimate D2E/DX2 ! ! D6 D(1,7,12,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,12,6) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0 estimate D2E/DX2 ! ! D9 D(3,8,10,2) 0.0 estimate D2E/DX2 ! ! D10 D(3,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(11,8,10,2) 180.0 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,8,11,4) 0.0 estimate D2E/DX2 ! ! D14 D(3,8,11,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,11,4) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0 estimate D2E/DX2 ! ! D17 D(5,9,11,4) 0.0 estimate D2E/DX2 ! ! D18 D(5,9,11,8) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,4) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0 estimate D2E/DX2 ! ! D21 D(5,9,12,6) 0.0 estimate D2E/DX2 ! ! D22 D(5,9,12,7) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,6) 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 5 0 0.000000 1.394996 0.000000 8 5 0 -1.208102 -0.697498 0.000000 9 5 0 1.208102 -0.697498 0.000000 10 7 0 -1.208068 0.697479 0.000000 11 7 0 0.000000 -1.394957 0.000000 12 7 0 1.208068 0.697479 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 B 1.099610 2.165440 3.413069 3.889608 3.413069 8 B 3.413069 2.165440 1.099610 2.165440 3.413069 9 B 3.413069 3.889608 3.413069 2.165440 1.099610 10 N 2.165432 1.099655 2.165432 3.413045 3.889563 11 N 3.889563 3.413045 2.165432 1.099655 2.165432 12 N 2.165432 3.413045 3.889563 3.413045 2.165432 6 7 8 9 10 6 H 0.000000 7 B 2.165440 0.000000 8 B 3.889608 2.416204 0.000000 9 B 2.165440 2.416204 2.416204 0.000000 10 N 3.413045 1.394976 1.394976 2.789953 0.000000 11 N 3.413045 2.789953 1.394976 1.394976 2.416137 12 N 1.099655 1.394976 2.789953 1.394976 2.416137 11 12 11 N 0.000000 12 N 2.416137 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 -2.160392 1.247303 0.000000 2 1 0 0.000000 2.494612 0.000000 3 1 0 2.160392 1.247303 0.000000 4 1 0 2.160398 -1.247306 0.000000 5 1 0 0.000000 -2.494606 0.000000 6 1 0 -2.160398 -1.247306 0.000000 7 5 0 -1.208102 0.697498 0.000000 8 5 0 1.208102 0.697498 0.000000 9 5 0 0.000000 -1.394996 0.000000 10 7 0 0.000000 1.394957 0.000000 11 7 0 1.208068 -0.697479 0.000000 12 7 0 -1.208068 -0.697479 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5037383 5.5037383 2.7518691 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. 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. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.5056111608 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.80D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643790899 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -- -14.31516 -14.31516 -14.31516 -6.72238 -6.72237 Alpha occ. eigenvalues -- -6.72237 -0.89038 -0.82752 -0.82752 -0.53977 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43623 -0.43198 -0.43198 Alpha occ. eigenvalues -- -0.38972 -0.36796 -0.31462 -0.31462 -0.27701 Alpha occ. eigenvalues -- -0.27701 Alpha virt. eigenvalues -- 0.03662 0.03662 0.05602 0.09773 0.09773 Alpha virt. eigenvalues -- 0.13945 0.18929 0.21996 0.21996 0.25080 Alpha virt. eigenvalues -- 0.29746 0.29746 0.31256 0.36649 0.36649 Alpha virt. eigenvalues -- 0.42460 0.42460 0.43000 0.47722 0.48274 Alpha virt. eigenvalues -- 0.48274 0.58172 0.58172 0.68630 0.71751 Alpha virt. eigenvalues -- 0.78016 0.78016 0.79157 0.79157 0.80882 Alpha virt. eigenvalues -- 0.80882 0.82750 0.89474 0.92630 0.92925 Alpha virt. eigenvalues -- 0.92925 1.02328 1.09159 1.09159 1.10404 Alpha virt. eigenvalues -- 1.10581 1.22402 1.23335 1.23335 1.29136 Alpha virt. eigenvalues -- 1.29136 1.30203 1.31433 1.31433 1.45588 Alpha virt. eigenvalues -- 1.45588 1.51668 1.69803 1.78314 1.78314 Alpha virt. eigenvalues -- 1.88311 1.88311 1.88340 1.88340 1.94707 Alpha virt. eigenvalues -- 1.94938 1.94938 2.01138 2.18265 2.18265 Alpha virt. eigenvalues -- 2.28924 2.28924 2.29466 2.34593 2.38509 Alpha virt. eigenvalues -- 2.38509 2.38856 2.40602 2.40602 2.49019 Alpha virt. eigenvalues -- 2.54064 2.54064 2.54249 2.55874 2.55874 Alpha virt. eigenvalues -- 2.72631 2.77352 2.77352 2.91703 2.93580 Alpha virt. eigenvalues -- 2.93580 3.16910 3.16910 3.17981 3.21041 Alpha virt. eigenvalues -- 3.50238 3.50238 3.61415 3.61415 3.64336 Alpha virt. eigenvalues -- 4.11397 4.19290 4.19290 4.26983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798092 -0.005334 -0.000221 0.000014 -0.000221 -0.005334 2 H -0.005334 0.470701 -0.005334 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005334 0.798092 -0.005334 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005334 0.470701 -0.005334 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005334 0.798092 -0.005334 6 H -0.005334 -0.000093 0.000014 -0.000093 -0.005334 0.470701 7 B 0.380287 -0.029169 0.004380 0.001016 0.004380 -0.029169 8 B 0.004380 -0.029169 0.380287 -0.029169 0.004380 0.001016 9 B 0.004380 0.001016 0.004380 -0.029169 0.380287 -0.029169 10 N -0.045353 0.342399 -0.045353 0.002079 -0.000057 0.002079 11 N -0.000057 0.002079 -0.045353 0.342399 -0.045353 0.002079 12 N -0.045353 0.002079 -0.000057 0.002079 -0.045353 0.342399 7 8 9 10 11 12 1 H 0.380287 0.004380 0.004380 -0.045353 -0.000057 -0.045353 2 H -0.029169 -0.029169 0.001016 0.342399 0.002079 0.002079 3 H 0.004380 0.380287 0.004380 -0.045353 -0.045353 -0.000057 4 H 0.001016 -0.029169 -0.029169 0.002079 0.342399 0.002079 5 H 0.004380 0.004380 0.380287 -0.000057 -0.045353 -0.045353 6 H -0.029169 0.001016 -0.029169 0.002079 0.002079 0.342399 7 B 3.484382 -0.011221 -0.011221 0.479245 -0.022884 0.479245 8 B -0.011221 3.484382 -0.011221 0.479245 0.479245 -0.022884 9 B -0.011221 -0.011221 3.484382 -0.022884 0.479245 0.479245 10 N 0.479245 0.479245 -0.022884 6.286841 -0.020945 -0.020945 11 N -0.022884 0.479245 0.479245 -0.020945 6.286841 -0.020945 12 N 0.479245 -0.022884 0.479245 -0.020945 -0.020945 6.286841 Mulliken charges: 1 1 H -0.085279 2 H 0.250902 3 H -0.085279 4 H 0.250902 5 H -0.085279 6 H 0.250902 7 B 0.270728 8 B 0.270728 9 B 0.270728 10 N -0.436352 11 N -0.436352 12 N -0.436352 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185449 8 B 0.185449 9 B 0.185449 10 N -0.185449 11 N -0.185449 12 N -0.185449 Electronic spatial extent (au): = 458.6689 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= -32.3456 YY= -32.3456 ZZ= -36.4052 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3532 YY= 1.3532 ZZ= -2.7064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 15.9103 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.9103 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5774 YYYY= -278.5774 ZZZZ= -35.7163 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8591 XXZZ= -58.7318 YYZZ= -58.7318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015056111608D+02 E-N=-9.675004814718D+02 KE= 2.408033782929D+02 Symmetry A1 KE= 1.514416582581D+02 Symmetry A2 KE= 2.965092856229D+00 Symmetry B1 KE= 8.114725620746D+01 Symmetry B2 KE= 5.249370971108D+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 0.058706380 0.000000000 2 1 0.053851874 -0.031091394 0.000000000 3 1 -0.050841216 -0.029353190 0.000000000 4 1 0.000000000 0.062182788 0.000000000 5 1 0.050841216 -0.029353190 0.000000000 6 1 -0.053851874 -0.031091394 0.000000000 7 5 0.000000000 -0.004544792 0.000000000 8 5 0.003935905 0.002272396 0.000000000 9 5 -0.003935905 0.002272396 0.000000000 10 7 -0.061273543 0.035376297 0.000000000 11 7 0.000000000 -0.070752593 0.000000000 12 7 0.061273543 0.035376297 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070752593 RMS 0.032067277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062182788 RMS 0.023192412 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 --- 0.02288 0.02288 0.02288 0.02288 0.02288 Eigenvalues --- 0.02288 0.02288 0.02288 0.02288 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33720 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.33725 0.42120 Eigenvalues --- 0.42120 0.46463 0.46463 0.46463 0.46463 RFO step: Lambda=-6.92006242D-02 EMin= 2.28753254D-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)= 0.04846353 RMS(Int)= 0.00021379 Iteration 2 RMS(Cart)= 0.00021802 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05871 0.00000 0.10574 0.10574 2.18370 R2 2.07805 -0.06218 0.00000 -0.11202 -0.11202 1.96603 R3 2.07796 0.05871 0.00000 0.10574 0.10574 2.18370 R4 2.07805 -0.06218 0.00000 -0.11202 -0.11202 1.96603 R5 2.07796 0.05871 0.00000 0.10574 0.10574 2.18370 R6 2.07805 -0.06218 0.00000 -0.11202 -0.11202 1.96603 R7 2.63612 0.03137 0.00000 0.04301 0.04301 2.67914 R8 2.63612 0.03137 0.00000 0.04301 0.04301 2.67914 R9 2.63612 0.03137 0.00000 0.04301 0.04301 2.67914 R10 2.63612 0.03137 0.00000 0.04301 0.04301 2.67914 R11 2.63612 0.03137 0.00000 0.04301 0.04301 2.67914 R12 2.63612 0.03137 0.00000 0.04301 0.04301 2.67914 A1 2.09442 0.00578 0.00000 0.01464 0.01464 2.10906 A2 2.09442 0.00578 0.00000 0.01464 0.01464 2.10906 A3 2.09435 -0.01156 0.00000 -0.02927 -0.02927 2.06507 A4 2.09442 0.00578 0.00000 0.01464 0.01464 2.10906 A5 2.09442 0.00578 0.00000 0.01464 0.01464 2.10906 A6 2.09435 -0.01156 0.00000 -0.02927 -0.02927 2.06507 A7 2.09442 0.00578 0.00000 0.01464 0.01464 2.10906 A8 2.09442 0.00578 0.00000 0.01464 0.01464 2.10906 A9 2.09435 -0.01156 0.00000 -0.02927 -0.02927 2.06507 A10 2.09437 -0.00578 0.00000 -0.01464 -0.01464 2.07973 A11 2.09437 -0.00578 0.00000 -0.01464 -0.01464 2.07973 A12 2.09444 0.01156 0.00000 0.02927 0.02927 2.12372 A13 2.09437 -0.00578 0.00000 -0.01464 -0.01464 2.07973 A14 2.09437 -0.00578 0.00000 -0.01464 -0.01464 2.07973 A15 2.09444 0.01156 0.00000 0.02927 0.02927 2.12372 A16 2.09437 -0.00578 0.00000 -0.01464 -0.01464 2.07973 A17 2.09437 -0.00578 0.00000 -0.01464 -0.01464 2.07973 A18 2.09444 0.01156 0.00000 0.02927 0.02927 2.12372 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 0.062183 0.000450 NO RMS Force 0.023192 0.000300 NO Maximum Displacement 0.171108 0.001800 NO RMS Displacement 0.048537 0.001200 NO Predicted change in Energy=-3.523092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.585152 0.000000 2 1 0 -2.118268 1.222983 0.000000 3 1 0 -2.238808 -1.292576 0.000000 4 1 0 0.000000 -2.445966 0.000000 5 1 0 2.238808 -1.292576 0.000000 6 1 0 2.118268 1.222983 0.000000 7 5 0 0.000000 1.429587 0.000000 8 5 0 -1.238058 -0.714793 0.000000 9 5 0 1.238058 -0.714793 0.000000 10 7 0 -1.217274 0.702793 0.000000 11 7 0 0.000000 -1.405587 0.000000 12 7 0 1.217274 0.702793 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518445 0.000000 3 H 4.477615 2.518445 0.000000 4 H 5.031118 4.236537 2.518445 0.000000 5 H 4.477615 5.031118 4.477615 2.518445 0.000000 6 H 2.518445 4.236537 5.031118 4.236537 2.518445 7 B 1.155566 2.128320 3.524547 3.875552 3.524547 8 B 3.524547 2.128320 1.155566 2.128320 3.524547 9 B 3.524547 3.875552 3.524547 2.128320 1.155566 10 N 2.241658 1.040379 2.241658 3.375861 3.990739 11 N 3.990739 3.375861 2.241658 1.040379 2.241658 12 N 2.241658 3.375861 3.990739 3.375861 2.241658 6 7 8 9 10 6 H 0.000000 7 B 2.128320 0.000000 8 B 3.875552 2.476117 0.000000 9 B 2.128320 2.476117 2.476117 0.000000 10 N 3.375861 1.417739 1.417739 2.835173 0.000000 11 N 3.375861 2.835173 1.417739 1.417739 2.434547 12 N 1.040379 1.417739 2.835173 1.417739 2.434547 11 12 11 N 0.000000 12 N 2.434547 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 -2.238808 1.292576 0.000000 2 1 0 0.000000 2.445966 0.000000 3 1 0 2.238808 1.292576 0.000000 4 1 0 2.118268 -1.222983 0.000000 5 1 0 0.000000 -2.585152 0.000000 6 1 0 -2.118268 -1.222983 0.000000 7 5 0 -1.238058 0.714793 0.000000 8 5 0 1.238058 0.714793 0.000000 9 5 0 0.000000 -1.429587 0.000000 10 7 0 0.000000 1.405587 0.000000 11 7 0 1.217274 -0.702793 0.000000 12 7 0 -1.217274 -0.702793 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3538500 5.3538500 2.6769250 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. 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. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1124221893 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.47D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "H:\Y3C Inorganic\PROJECT\lkb_borazine_opt_d3h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678809267 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.021123220 0.000000000 2 1 0.022099265 -0.012759016 0.000000000 3 1 -0.018293245 -0.010561610 0.000000000 4 1 0.000000000 0.025518033 0.000000000 5 1 0.018293245 -0.010561610 0.000000000 6 1 -0.022099265 -0.012759017 0.000000000 7 5 0.000000000 -0.001474034 0.000000000 8 5 0.001276551 0.000737017 0.000000000 9 5 -0.001276551 0.000737017 0.000000000 10 7 -0.023376245 0.013496281 0.000000000 11 7 0.000000000 -0.026992563 0.000000000 12 7 0.023376245 0.013496281 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026992563 RMS 0.012342783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025518033 RMS 0.008773999 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= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02288 0.02288 0.02288 0.02288 0.02288 Eigenvalues --- 0.02288 0.02288 0.02288 0.02288 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22175 0.32677 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.34817 0.42234 Eigenvalues --- 0.42234 0.46463 0.46463 0.46463 0.46945 RFO step: Lambda=-1.64972518D-04 EMin= 2.28753254D-02 Quartic linear search produced a step of 0.59698. Iteration 1 RMS(Cart)= 0.02879110 RMS(Int)= 0.00007148 Iteration 2 RMS(Cart)= 0.00007755 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18370 0.02112 0.06313 -0.00520 0.05792 2.24163 R2 1.96603 -0.02552 -0.06687 -0.00937 -0.07624 1.88979 R3 2.18370 0.02112 0.06313 -0.00520 0.05792 2.24163 R4 1.96603 -0.02552 -0.06687 -0.00937 -0.07624 1.88979 R5 2.18370 0.02112 0.06313 -0.00520 0.05792 2.24163 R6 1.96603 -0.02552 -0.06687 -0.00937 -0.07624 1.88979 R7 2.67914 0.01064 0.02568 -0.00410 0.02158 2.70072 R8 2.67914 0.01064 0.02568 -0.00410 0.02158 2.70072 R9 2.67914 0.01064 0.02568 -0.00410 0.02158 2.70072 R10 2.67914 0.01064 0.02568 -0.00410 0.02158 2.70072 R11 2.67914 0.01064 0.02568 -0.00410 0.02158 2.70072 R12 2.67914 0.01064 0.02568 -0.00410 0.02158 2.70072 A1 2.10906 0.00227 0.00874 0.00051 0.00925 2.11831 A2 2.10906 0.00227 0.00874 0.00051 0.00925 2.11831 A3 2.06507 -0.00455 -0.01748 -0.00103 -0.01851 2.04657 A4 2.10906 0.00227 0.00874 0.00051 0.00925 2.11831 A5 2.10906 0.00227 0.00874 0.00051 0.00925 2.11831 A6 2.06507 -0.00455 -0.01748 -0.00103 -0.01851 2.04657 A7 2.10906 0.00227 0.00874 0.00051 0.00925 2.11831 A8 2.10906 0.00227 0.00874 0.00051 0.00925 2.11831 A9 2.06507 -0.00455 -0.01748 -0.00103 -0.01851 2.04657 A10 2.07973 -0.00227 -0.00874 -0.00051 -0.00925 2.07048 A11 2.07973 -0.00227 -0.00874 -0.00051 -0.00925 2.07048 A12 2.12372 0.00455 0.01748 0.00103 0.01851 2.14222 A13 2.07973 -0.00227 -0.00874 -0.00051 -0.00925 2.07048 A14 2.07973 -0.00227 -0.00874 -0.00051 -0.00925 2.07048 A15 2.12372 0.00455 0.01748 0.00103 0.01851 2.14222 A16 2.07973 -0.00227 -0.00874 -0.00051 -0.00925 2.07048 A17 2.07973 -0.00227 -0.00874 -0.00051 -0.00925 2.07048 A18 2.12372 0.00455 0.01748 0.00103 0.01851 2.14222 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 0.025518 0.000450 NO RMS Force 0.008774 0.000300 NO Maximum Displacement 0.093630 0.001800 NO RMS Displacement 0.028818 0.001200 NO Predicted change in Energy=-5.956929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.634699 0.000000 2 1 0 -2.086303 1.204528 0.000000 3 1 0 -2.281717 -1.317350 0.000000 4 1 0 0.000000 -2.409055 0.000000 5 1 0 2.281717 -1.317350 0.000000 6 1 0 2.086303 1.204528 0.000000 7 5 0 0.000000 1.448482 0.000000 8 5 0 -1.254422 -0.724241 0.000000 9 5 0 1.254422 -0.724241 0.000000 10 7 0 -1.220249 0.704511 0.000000 11 7 0 0.000000 -1.409022 0.000000 12 7 0 1.220249 0.704511 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529437 0.000000 3 H 4.563433 2.529437 0.000000 4 H 5.043754 4.172606 2.529437 0.000000 5 H 4.563433 5.043754 4.563433 2.529437 0.000000 6 H 2.529437 4.172606 5.043754 4.172606 2.529437 7 B 1.186217 2.100518 3.585534 3.857537 3.585534 8 B 3.585534 2.100518 1.186217 2.100518 3.585534 9 B 3.585534 3.857537 3.585534 2.100518 1.186217 10 N 2.283557 1.000033 2.283557 3.344144 4.043721 11 N 4.043721 3.344144 2.283557 1.000033 2.283557 12 N 2.283557 3.344144 4.043721 3.344144 2.283557 6 7 8 9 10 6 H 0.000000 7 B 2.100518 0.000000 8 B 3.857537 2.508845 0.000000 9 B 2.100518 2.508845 2.508845 0.000000 10 N 3.344144 1.429161 1.429161 2.857504 0.000000 11 N 3.344144 2.857504 1.429161 1.429161 2.440498 12 N 1.000033 1.429161 2.857504 1.429161 2.440498 11 12 11 N 0.000000 12 N 2.440498 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 -2.281717 1.317350 0.000000 2 1 0 0.000000 2.409055 0.000000 3 1 0 2.281717 1.317350 0.000000 4 1 0 2.086303 -1.204528 0.000000 5 1 0 0.000000 -2.634699 0.000000 6 1 0 -2.086303 -1.204528 0.000000 7 5 0 -1.254422 0.724241 0.000000 8 5 0 1.254422 0.724241 0.000000 9 5 0 0.000000 -1.448482 0.000000 10 7 0 0.000000 1.409022 0.000000 11 7 0 1.220249 -0.704511 0.000000 12 7 0 -1.220249 -0.704511 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854694 5.2854694 2.6427347 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. 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. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1678078288 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.81D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "H:\Y3C Inorganic\PROJECT\lkb_borazine_opt_d3h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684221530 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.004328500 0.000000000 2 1 -0.007657330 0.004420962 0.000000000 3 1 -0.003748591 -0.002164250 0.000000000 4 1 0.000000000 -0.008841924 0.000000000 5 1 0.003748591 -0.002164250 0.000000000 6 1 0.007657330 0.004420962 0.000000000 7 5 0.000000000 -0.002561332 0.000000000 8 5 0.002218178 0.001280666 0.000000000 9 5 -0.002218178 0.001280666 0.000000000 10 7 0.007107060 -0.004103263 0.000000000 11 7 0.000000000 0.008206525 0.000000000 12 7 -0.007107059 -0.004103263 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008841924 RMS 0.003772963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008841924 RMS 0.002357652 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= -5.41D-03 DEPred=-5.96D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4812D-01 Trust test= 9.09D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02288 0.02288 0.02288 0.02288 0.02288 Eigenvalues --- 0.02288 0.02288 0.02288 0.02288 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21828 0.22000 0.22000 0.29903 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.42289 0.42289 Eigenvalues --- 0.43415 0.46104 0.46463 0.46463 0.46463 RFO step: Lambda=-6.83029033D-04 EMin= 2.28753254D-02 Quartic linear search produced a step of -0.07971. Iteration 1 RMS(Cart)= 0.00722904 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.37D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24163 0.00433 -0.00462 0.01992 0.01530 2.25692 R2 1.88979 0.00884 0.00608 0.01410 0.02017 1.90996 R3 2.24163 0.00433 -0.00462 0.01992 0.01530 2.25692 R4 1.88979 0.00884 0.00608 0.01410 0.02017 1.90996 R5 2.24163 0.00433 -0.00462 0.01992 0.01530 2.25692 R6 1.88979 0.00884 0.00608 0.01410 0.02017 1.90996 R7 2.70072 0.00121 -0.00172 0.00536 0.00364 2.70437 R8 2.70072 0.00121 -0.00172 0.00536 0.00364 2.70437 R9 2.70072 0.00121 -0.00172 0.00536 0.00364 2.70437 R10 2.70072 0.00121 -0.00172 0.00536 0.00364 2.70437 R11 2.70072 0.00121 -0.00172 0.00536 0.00364 2.70437 R12 2.70072 0.00121 -0.00172 0.00536 0.00364 2.70437 A1 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A2 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A3 2.04657 -0.00027 0.00148 -0.00377 -0.00229 2.04427 A4 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A5 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A6 2.04657 -0.00027 0.00148 -0.00377 -0.00229 2.04427 A7 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A8 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A9 2.04657 -0.00027 0.00148 -0.00377 -0.00229 2.04427 A10 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A11 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A12 2.14222 0.00027 -0.00148 0.00377 0.00229 2.14452 A13 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A14 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A15 2.14222 0.00027 -0.00148 0.00377 0.00229 2.14452 A16 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A17 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A18 2.14222 0.00027 -0.00148 0.00377 0.00229 2.14452 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 0.008842 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.021900 0.001800 NO RMS Displacement 0.007228 0.001200 NO Predicted change in Energy=-3.844544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645655 0.000000 2 1 0 -2.096339 1.210322 0.000000 3 1 0 -2.291205 -1.322828 0.000000 4 1 0 0.000000 -2.420644 0.000000 5 1 0 2.291205 -1.322828 0.000000 6 1 0 2.096339 1.210322 0.000000 7 5 0 0.000000 1.451343 0.000000 8 5 0 -1.256900 -0.725671 0.000000 9 5 0 1.256900 -0.725671 0.000000 10 7 0 -1.221040 0.704968 0.000000 11 7 0 0.000000 -1.409936 0.000000 12 7 0 1.221040 0.704968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540634 0.000000 3 H 4.582410 2.540634 0.000000 4 H 5.066300 4.192679 2.540634 0.000000 5 H 4.582410 5.066300 4.582410 2.540634 0.000000 6 H 2.540634 4.192679 5.066300 4.192679 2.540634 7 B 1.194313 2.110149 3.598005 3.871987 3.598005 8 B 3.598005 2.110149 1.194313 2.110149 3.598005 9 B 3.598005 3.871987 3.598005 2.110149 1.194313 10 N 2.292860 1.010708 2.292860 3.355650 4.055591 11 N 4.055591 3.355650 2.292860 1.010708 2.292860 12 N 2.292860 3.355650 4.055591 3.355650 2.292860 6 7 8 9 10 6 H 0.000000 7 B 2.110149 0.000000 8 B 3.871987 2.513800 0.000000 9 B 2.110149 2.513800 2.513800 0.000000 10 N 3.355650 1.431089 1.431089 2.861279 0.000000 11 N 3.355650 2.861279 1.431089 1.431089 2.442080 12 N 1.010708 1.431089 2.861279 1.431089 2.442080 11 12 11 N 0.000000 12 N 2.442080 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 -2.291205 1.322828 0.000000 2 1 0 0.000000 2.420644 0.000000 3 1 0 2.291205 1.322828 0.000000 4 1 0 2.096339 -1.210322 0.000000 5 1 0 0.000000 -2.645655 0.000000 6 1 0 -2.096339 -1.210322 0.000000 7 5 0 -1.256900 0.725671 0.000000 8 5 0 1.256900 0.725671 0.000000 9 5 0 0.000000 -1.451343 0.000000 10 7 0 0.000000 1.409936 0.000000 11 7 0 1.221040 -0.704968 0.000000 12 7 0 -1.221040 -0.704968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654700 5.2654700 2.6327350 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. 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. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6847945047 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.88D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "H:\Y3C Inorganic\PROJECT\lkb_borazine_opt_d3h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684577788 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000371414 0.000000000 2 1 0.000776335 -0.000448217 0.000000000 3 1 -0.000321654 -0.000185707 0.000000000 4 1 0.000000000 0.000896435 0.000000000 5 1 0.000321654 -0.000185707 0.000000000 6 1 -0.000776335 -0.000448217 0.000000000 7 5 0.000000000 -0.000722100 0.000000000 8 5 0.000625357 0.000361050 0.000000000 9 5 -0.000625357 0.000361050 0.000000000 10 7 -0.000399214 0.000230486 0.000000000 11 7 0.000000000 -0.000460973 0.000000000 12 7 0.000399214 0.000230486 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896435 RMS 0.000373661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896435 RMS 0.000263762 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= -3.56D-04 DEPred=-3.84D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.2182D-01 1.3583D-01 Trust test= 9.27D-01 RLast= 4.53D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02288 0.02288 0.02288 0.02288 0.02288 Eigenvalues --- 0.02288 0.02288 0.02288 0.02288 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21592 0.22000 0.22000 0.27733 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.42298 0.42298 Eigenvalues --- 0.46328 0.46463 0.46463 0.46463 0.49209 RFO step: Lambda=-5.51708170D-06 EMin= 2.28753254D-02 Quartic linear search produced a step of -0.05728. Iteration 1 RMS(Cart)= 0.00069592 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25692 0.00037 -0.00088 0.00207 0.00120 2.25812 R2 1.90996 -0.00090 -0.00116 -0.00067 -0.00182 1.90814 R3 2.25692 0.00037 -0.00088 0.00207 0.00120 2.25812 R4 1.90996 -0.00090 -0.00116 -0.00067 -0.00182 1.90814 R5 2.25692 0.00037 -0.00088 0.00207 0.00120 2.25812 R6 1.90996 -0.00090 -0.00116 -0.00067 -0.00182 1.90814 R7 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R8 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R9 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R10 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R11 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R12 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 A1 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A2 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A3 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04418 A4 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A5 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A6 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04418 A7 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A8 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A9 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04418 A10 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06929 A11 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06929 A12 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 A13 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06929 A14 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06929 A15 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 A16 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06929 A17 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06929 A18 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 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 0.000896 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.002687 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-4.043884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.645901 0.000000 2 1 0 -2.095108 1.209611 0.000000 3 1 0 -2.291417 -1.322950 0.000000 4 1 0 0.000000 -2.419223 0.000000 5 1 0 2.291417 -1.322950 0.000000 6 1 0 2.095108 1.209611 0.000000 7 5 0 0.000000 1.450955 0.000000 8 5 0 -1.256564 -0.725478 0.000000 9 5 0 1.256564 -0.725478 0.000000 10 7 0 -1.220644 0.704739 0.000000 11 7 0 0.000000 -1.409478 0.000000 12 7 0 1.220644 0.704739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540159 0.000000 3 H 4.582835 2.540159 0.000000 4 H 5.065123 4.190216 2.540159 0.000000 5 H 4.582835 5.065123 4.582835 2.540159 0.000000 6 H 2.540159 4.190216 5.065123 4.190216 2.540159 7 B 1.194946 2.108963 3.597936 3.870178 3.597936 8 B 3.597936 2.108963 1.194946 2.108963 3.597936 9 B 3.597936 3.870178 3.597936 2.108963 1.194946 10 N 2.293050 1.009745 2.293050 3.353969 4.055379 11 N 4.055379 3.353969 2.293050 1.009745 2.293050 12 N 2.293050 3.353969 4.055379 3.353969 2.293050 6 7 8 9 10 6 H 0.000000 7 B 2.108963 0.000000 8 B 3.870178 2.513128 0.000000 9 B 2.108963 2.513128 2.513128 0.000000 10 N 3.353969 1.430668 1.430668 2.860433 0.000000 11 N 3.353969 2.860433 1.430668 1.430668 2.441288 12 N 1.009745 1.430668 2.860433 1.430668 2.441288 11 12 11 N 0.000000 12 N 2.441288 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 -2.291417 1.322950 0.000000 2 1 0 0.000000 2.419223 0.000000 3 1 0 2.291417 1.322950 0.000000 4 1 0 2.095108 -1.209611 0.000000 5 1 0 0.000000 -2.645901 0.000000 6 1 0 -2.095108 -1.209611 0.000000 7 5 0 -1.256564 0.725478 0.000000 8 5 0 1.256564 0.725478 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409478 0.000000 11 7 0 1.220644 -0.704739 0.000000 12 7 0 -1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684412 5.2684412 2.6342206 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. 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. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7433588664 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "H:\Y3C Inorganic\PROJECT\lkb_borazine_opt_d3h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684582254 A.U. after 6 cycles NFock= 6 Conv=0.66D-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 0.000085478 0.000000000 2 1 0.000029113 -0.000016808 0.000000000 3 1 -0.000074026 -0.000042739 0.000000000 4 1 0.000000000 0.000033616 0.000000000 5 1 0.000074026 -0.000042739 0.000000000 6 1 -0.000029113 -0.000016808 0.000000000 7 5 0.000000000 -0.000201866 0.000000000 8 5 0.000174821 0.000100933 0.000000000 9 5 -0.000174821 0.000100933 0.000000000 10 7 -0.000013009 0.000007511 0.000000000 11 7 0.000000000 -0.000015022 0.000000000 12 7 0.000013009 0.000007511 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201866 RMS 0.000064169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085478 RMS 0.000032870 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.47D-06 DEPred=-4.04D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-03 DXNew= 9.2182D-01 1.2776D-02 Trust test= 1.10D+00 RLast= 4.26D-03 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02288 0.02288 0.02288 0.02288 0.02288 Eigenvalues --- 0.02288 0.02288 0.02288 0.02288 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21787 0.22000 0.22000 0.25883 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.42296 0.42296 Eigenvalues --- 0.43440 0.46463 0.46463 0.46463 0.49709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03323970D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10828 -0.10828 Iteration 1 RMS(Cart)= 0.00007483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25812 0.00009 0.00013 0.00020 0.00033 2.25845 R2 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R3 2.25812 0.00009 0.00013 0.00020 0.00033 2.25845 R4 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R5 2.25812 0.00009 0.00013 0.00020 0.00033 2.25845 R6 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R7 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R8 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R9 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R10 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R11 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R12 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 A1 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A2 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A3 2.04418 0.00002 -0.00001 0.00013 0.00012 2.04429 A4 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A5 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A6 2.04418 0.00002 -0.00001 0.00013 0.00012 2.04429 A7 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A8 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A9 2.04418 0.00002 -0.00001 0.00013 0.00012 2.04429 A10 2.06929 0.00001 -0.00001 0.00006 0.00006 2.06934 A11 2.06929 0.00001 -0.00001 0.00006 0.00006 2.06934 A12 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A13 2.06929 0.00001 -0.00001 0.00006 0.00006 2.06934 A14 2.06929 0.00001 -0.00001 0.00006 0.00006 2.06934 A15 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A16 2.06929 0.00001 -0.00001 0.00006 0.00006 2.06934 A17 2.06929 0.00001 -0.00001 0.00006 0.00006 2.06934 A18 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 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 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.318264D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,10) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,8) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,11) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,9) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,12) 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(1,7,10) 121.4387 -DE/DX = 0.0 ! ! A2 A(1,7,12) 121.4387 -DE/DX = 0.0 ! ! A3 A(10,7,12) 117.1226 -DE/DX = 0.0 ! ! A4 A(3,8,10) 121.4387 -DE/DX = 0.0 ! ! A5 A(3,8,11) 121.4387 -DE/DX = 0.0 ! ! A6 A(10,8,11) 117.1226 -DE/DX = 0.0 ! ! A7 A(5,9,11) 121.4387 -DE/DX = 0.0 ! ! A8 A(5,9,12) 121.4387 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1226 -DE/DX = 0.0 ! ! A10 A(2,10,7) 118.5613 -DE/DX = 0.0 ! ! A11 A(2,10,8) 118.5613 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8774 -DE/DX = 0.0 ! ! A13 A(4,11,8) 118.5613 -DE/DX = 0.0 ! ! A14 A(4,11,9) 118.5613 -DE/DX = 0.0 ! ! A15 A(8,11,9) 122.8774 -DE/DX = 0.0 ! ! A16 A(6,12,7) 118.5613 -DE/DX = 0.0 ! ! A17 A(6,12,9) 118.5613 -DE/DX = 0.0 ! ! A18 A(7,12,9) 122.8774 -DE/DX = 0.0 ! ! D1 D(1,7,10,2) 0.0 -DE/DX = 0.0 ! ! D2 D(1,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(12,7,10,2) 180.0 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(1,7,12,6) 0.0 -DE/DX = 0.0 ! ! D6 D(1,7,12,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,6) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0 -DE/DX = 0.0 ! ! D9 D(3,8,10,2) 0.0 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(11,8,10,2) 180.0 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,8,11,4) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,11,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,11,4) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0 -DE/DX = 0.0 ! ! D17 D(5,9,11,4) 0.0 -DE/DX = 0.0 ! ! D18 D(5,9,11,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,4) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0 -DE/DX = 0.0 ! ! D21 D(5,9,12,6) 0.0 -DE/DX = 0.0 ! ! D22 D(5,9,12,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,6) 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 2.645901 0.000000 2 1 0 -2.095108 1.209611 0.000000 3 1 0 -2.291417 -1.322950 0.000000 4 1 0 0.000000 -2.419223 0.000000 5 1 0 2.291417 -1.322950 0.000000 6 1 0 2.095108 1.209611 0.000000 7 5 0 0.000000 1.450955 0.000000 8 5 0 -1.256564 -0.725478 0.000000 9 5 0 1.256564 -0.725478 0.000000 10 7 0 -1.220644 0.704739 0.000000 11 7 0 0.000000 -1.409478 0.000000 12 7 0 1.220644 0.704739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540159 0.000000 3 H 4.582835 2.540159 0.000000 4 H 5.065123 4.190216 2.540159 0.000000 5 H 4.582835 5.065123 4.582835 2.540159 0.000000 6 H 2.540159 4.190216 5.065123 4.190216 2.540159 7 B 1.194946 2.108963 3.597936 3.870178 3.597936 8 B 3.597936 2.108963 1.194946 2.108963 3.597936 9 B 3.597936 3.870178 3.597936 2.108963 1.194946 10 N 2.293050 1.009745 2.293050 3.353969 4.055379 11 N 4.055379 3.353969 2.293050 1.009745 2.293050 12 N 2.293050 3.353969 4.055379 3.353969 2.293050 6 7 8 9 10 6 H 0.000000 7 B 2.108963 0.000000 8 B 3.870178 2.513128 0.000000 9 B 2.108963 2.513128 2.513128 0.000000 10 N 3.353969 1.430668 1.430668 2.860433 0.000000 11 N 3.353969 2.860433 1.430668 1.430668 2.441288 12 N 1.009745 1.430668 2.860433 1.430668 2.441288 11 12 11 N 0.000000 12 N 2.441288 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 -2.291417 1.322950 0.000000 2 1 0 0.000000 2.419223 0.000000 3 1 0 2.291417 1.322950 0.000000 4 1 0 2.095108 -1.209611 0.000000 5 1 0 0.000000 -2.645901 0.000000 6 1 0 -2.095108 -1.209611 0.000000 7 5 0 -1.256564 0.725478 0.000000 8 5 0 1.256564 0.725478 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409478 0.000000 11 7 0 1.220644 -0.704739 0.000000 12 7 0 -1.220644 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684412 5.2684412 2.6342206 ********************************************************************** 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 -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38648 -0.36129 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16905 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28708 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55304 0.55304 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83801 0.87427 0.88028 0.88498 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 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 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35657 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11326 3.14819 3.14819 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779562 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455297 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779562 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455297 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779562 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455297 7 B 0.383122 -0.030040 0.002907 0.000833 0.002907 -0.030040 8 B 0.002907 -0.030040 0.383122 -0.030040 0.002907 0.000833 9 B 0.002907 0.000833 0.002907 -0.030040 0.383122 -0.030040 10 N -0.037326 0.356182 -0.037326 0.002242 -0.000062 0.002242 11 N -0.000062 0.002242 -0.037326 0.356182 -0.037326 0.002242 12 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356182 7 8 9 10 11 12 1 H 0.383122 0.002907 0.002907 -0.037326 -0.000062 -0.037326 2 H -0.030040 -0.030040 0.000833 0.356182 0.002242 0.002242 3 H 0.002907 0.383122 0.002907 -0.037326 -0.037326 -0.000062 4 H 0.000833 -0.030040 -0.030040 0.002242 0.356182 0.002242 5 H 0.002907 0.002907 0.383122 -0.000062 -0.037326 -0.037326 6 H -0.030040 0.000833 -0.030040 0.002242 0.002242 0.356182 7 B 3.477664 -0.009038 -0.009038 0.460180 -0.017042 0.460180 8 B -0.009038 3.477664 -0.009038 0.460180 0.460180 -0.017042 9 B -0.009038 -0.009038 3.477664 -0.017042 0.460180 0.460180 10 N 0.460180 0.460180 -0.017042 6.335081 -0.026635 -0.026635 11 N -0.017042 0.460180 0.460180 -0.026635 6.335081 -0.026635 12 N 0.460180 -0.017042 0.460180 -0.026635 -0.026635 6.335081 Mulliken charges: 1 1 H -0.086707 2 H 0.250380 3 H -0.086707 4 H 0.250380 5 H -0.086707 6 H 0.250380 7 B 0.307407 8 B 0.307407 9 B 0.307407 10 N -0.471080 11 N -0.471080 12 N -0.471080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220699 8 B 0.220699 9 B 0.220699 10 N -0.220699 11 N -0.220699 12 N -0.220699 Electronic spatial extent (au): = 476.2614 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= -33.2435 YY= -33.2435 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3916 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8719 YYYY= -303.8719 ZZZZ= -36.6047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2906 XXZZ= -61.7554 YYZZ= -61.7554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977433588664D+02 E-N=-9.594891147667D+02 KE= 2.403796605538D+02 Symmetry A1 KE= 1.512549695607D+02 Symmetry A2 KE= 2.950891678798D+00 Symmetry B1 KE= 8.093662007696D+01 Symmetry B2 KE= 5.237179237298D+00 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|LKB10|13- Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Borazine Optimis ation (D3h)||0,1|H,-0.0000000065,2.6459007584,0.|H,-2.095108217,1.2096 112862,0.|H,-2.2914172694,-1.3229503849,0.|H,0.000000006,-2.4192225827 ,0.|H,2.291417276,-1.3229503736,0.|H,2.095108211,1.2096112965,0.|B,-0. 0000000036,1.4509551373,0.|B,-1.2565640068,-0.7254775717,0.|B,1.256564 0104,-0.7254775655,0.|N,-1.2206437583,0.7047389985,0.|N,0.0000000035,- 1.4094780029,0.|N,1.2206437549,0.7047390045,0.||Version=EM64W-G09RevD. 01|HF=-242.6845823|RMSD=6.624e-009|RMSF=6.417e-005|Dipole=0.,0.,0.|Qua drupole=0.8866694,0.8866694,-1.7733388,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1 )]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:27:17 2013.