Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2720. 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 19-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\borazineoptgk.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-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 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.4946 0. H -2.16038 1.2473 0. H -2.16038 -1.2473 0. H 0. -2.4946 0. H 2.16038 -1.2473 0. H 2.16038 1.2473 0. N 1.20811 -0.6975 0. N -1.20811 -0.6975 0. N 0. 1.395 0. B 1.20811 0.6975 0. B -1.20811 0.6975 0. B 0. -1.39501 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0996 estimate D2E/DX2 ! ! R2 R(2,11) 1.0996 estimate D2E/DX2 ! ! R3 R(3,8) 1.0996 estimate D2E/DX2 ! ! R4 R(4,12) 1.0996 estimate D2E/DX2 ! ! R5 R(5,7) 1.0996 estimate D2E/DX2 ! ! R6 R(6,10) 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(8,11) 1.395 estimate D2E/DX2 ! ! R10 R(8,12) 1.395 estimate D2E/DX2 ! ! R11 R(9,10) 1.395 estimate D2E/DX2 ! ! R12 R(9,11) 1.395 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.9999 estimate D2E/DX2 ! ! A2 A(5,7,12) 119.9999 estimate D2E/DX2 ! ! A3 A(10,7,12) 120.0001 estimate D2E/DX2 ! ! A4 A(3,8,11) 119.9999 estimate D2E/DX2 ! ! A5 A(3,8,12) 119.9999 estimate D2E/DX2 ! ! A6 A(11,8,12) 120.0001 estimate D2E/DX2 ! ! A7 A(1,9,10) 119.9999 estimate D2E/DX2 ! ! A8 A(1,9,11) 119.9999 estimate D2E/DX2 ! ! A9 A(10,9,11) 120.0001 estimate D2E/DX2 ! ! A10 A(6,10,7) 120.0001 estimate D2E/DX2 ! ! A11 A(6,10,9) 120.0001 estimate D2E/DX2 ! ! A12 A(7,10,9) 119.9999 estimate D2E/DX2 ! ! A13 A(2,11,8) 120.0001 estimate D2E/DX2 ! ! A14 A(2,11,9) 120.0001 estimate D2E/DX2 ! ! A15 A(8,11,9) 119.9999 estimate D2E/DX2 ! ! A16 A(4,12,7) 120.0001 estimate D2E/DX2 ! ! A17 A(4,12,8) 120.0001 estimate D2E/DX2 ! ! A18 A(7,12,8) 119.9999 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0 estimate D2E/DX2 ! ! D2 D(5,7,10,9) 180.0 estimate D2E/DX2 ! ! D3 D(12,7,10,6) 180.0 estimate D2E/DX2 ! ! D4 D(12,7,10,9) 0.0 estimate D2E/DX2 ! ! D5 D(5,7,12,4) 0.0 estimate D2E/DX2 ! ! D6 D(5,7,12,8) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,12,4) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,12,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,8,11,2) 0.0 estimate D2E/DX2 ! ! D10 D(3,8,11,9) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,11,2) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,11,9) 0.0 estimate D2E/DX2 ! ! D13 D(3,8,12,4) 0.0 estimate D2E/DX2 ! ! D14 D(3,8,12,7) 180.0 estimate D2E/DX2 ! ! D15 D(11,8,12,4) 180.0 estimate D2E/DX2 ! ! D16 D(11,8,12,7) 0.0 estimate D2E/DX2 ! ! D17 D(1,9,10,6) 0.0 estimate D2E/DX2 ! ! D18 D(1,9,10,7) 180.0 estimate D2E/DX2 ! ! D19 D(11,9,10,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,9,10,7) 0.0 estimate D2E/DX2 ! ! D21 D(1,9,11,2) 0.0 estimate D2E/DX2 ! ! D22 D(1,9,11,8) 180.0 estimate D2E/DX2 ! ! D23 D(10,9,11,2) 180.0 estimate D2E/DX2 ! ! D24 D(10,9,11,8) 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 2.494596 0.000000 2 1 0 -2.160385 1.247299 0.000000 3 1 0 -2.160383 -1.247298 0.000000 4 1 0 0.000000 -2.494598 0.000000 5 1 0 2.160383 -1.247298 0.000000 6 1 0 2.160385 1.247299 0.000000 7 7 0 1.208109 -0.697502 0.000000 8 7 0 -1.208109 -0.697502 0.000000 9 7 0 0.000000 1.395004 0.000000 10 5 0 1.208110 0.697503 0.000000 11 5 0 -1.208110 0.697503 0.000000 12 5 0 0.000000 -1.395005 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494597 0.000000 3 H 4.320767 2.494597 0.000000 4 H 4.989193 4.320770 2.494597 0.000000 5 H 4.320767 4.989193 4.320767 2.494597 0.000000 6 H 2.494597 4.320770 4.989193 4.320770 2.494597 7 N 3.413065 3.889601 3.413065 2.165428 1.099592 8 N 3.413065 2.165428 1.099592 2.165428 3.413065 9 N 1.099592 2.165428 3.413065 3.889601 3.413065 10 B 2.165427 3.413068 3.889601 3.413068 2.165427 11 B 2.165427 1.099592 2.165427 3.413068 3.889601 12 B 3.889601 3.413068 2.165427 1.099592 2.165427 6 7 8 9 10 6 H 0.000000 7 N 2.165428 0.000000 8 N 3.889601 2.416217 0.000000 9 N 2.165428 2.416217 2.416217 0.000000 10 B 1.099592 1.395004 2.790009 1.395004 0.000000 11 B 3.413068 2.790009 1.395004 1.395004 2.416220 12 B 3.413068 1.395004 1.395004 2.790009 2.416220 11 12 11 B 0.000000 12 B 2.416220 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 -2.160383 -1.247298 0.000000 2 1 0 0.000000 -2.494597 0.000000 3 1 0 2.160383 -1.247298 0.000000 4 1 0 2.160385 1.247299 0.000000 5 1 0 0.000000 2.494596 0.000000 6 1 0 -2.160385 1.247299 0.000000 7 7 0 0.000000 1.395004 0.000000 8 7 0 1.208109 -0.697502 0.000000 9 7 0 -1.208109 -0.697502 0.000000 10 5 0 -1.208110 0.697503 0.000000 11 5 0 0.000000 -1.395005 0.000000 12 5 0 1.208110 0.697503 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035607 5.5035607 2.7517804 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 201.5031470284 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -242.643823814 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -14.31516 -6.72238 -6.72238 Alpha occ. eigenvalues -- -6.72238 -0.89038 -0.82753 -0.82753 -0.53978 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43622 -0.43199 -0.43199 Alpha occ. eigenvalues -- -0.38973 -0.36796 -0.31462 -0.31462 -0.27702 Alpha occ. eigenvalues -- -0.27702 Alpha virt. eigenvalues -- 0.03661 0.03661 0.05603 0.09774 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18922 0.21997 0.21997 0.25081 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31247 0.36646 0.36646 Alpha virt. eigenvalues -- 0.42461 0.42461 0.42994 0.47720 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58171 0.58171 0.68621 0.71747 Alpha virt. eigenvalues -- 0.78016 0.78016 0.79156 0.79156 0.80883 Alpha virt. eigenvalues -- 0.80883 0.82751 0.89474 0.92629 0.92926 Alpha virt. eigenvalues -- 0.92926 1.02328 1.09157 1.09157 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22402 1.23335 1.23335 1.29134 Alpha virt. eigenvalues -- 1.29134 1.30195 1.31430 1.31430 1.45587 Alpha virt. eigenvalues -- 1.45587 1.51668 1.69799 1.78311 1.78311 Alpha virt. eigenvalues -- 1.88310 1.88310 1.88338 1.88338 1.94704 Alpha virt. eigenvalues -- 1.94942 1.94942 2.01138 2.18262 2.18262 Alpha virt. eigenvalues -- 2.28926 2.28926 2.29466 2.34596 2.38513 Alpha virt. eigenvalues -- 2.38513 2.38858 2.40601 2.40601 2.49021 Alpha virt. eigenvalues -- 2.54058 2.54058 2.54244 2.55878 2.55878 Alpha virt. eigenvalues -- 2.72634 2.77351 2.77351 2.91703 2.93581 Alpha virt. eigenvalues -- 2.93581 3.16915 3.16915 3.17985 3.21044 Alpha virt. eigenvalues -- 3.50239 3.50239 3.61413 3.61413 3.64339 Alpha virt. eigenvalues -- 4.11391 4.19290 4.19290 4.26976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470678 -0.005334 -0.000093 0.000014 -0.000093 -0.005334 2 H -0.005334 0.798134 -0.005334 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005334 0.470678 -0.005334 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005334 0.798134 -0.005334 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005334 0.470678 -0.005334 6 H -0.005334 -0.000221 0.000014 -0.000221 -0.005334 0.798134 7 N 0.002079 -0.000057 0.002079 -0.045356 0.342416 -0.045356 8 N 0.002079 -0.045356 0.342416 -0.045356 0.002079 -0.000057 9 N 0.342416 -0.045356 0.002079 -0.000057 0.002079 -0.045356 10 B -0.029170 0.004381 0.001016 0.004381 -0.029170 0.380285 11 B -0.029170 0.380285 -0.029170 0.004381 0.001016 0.004381 12 B 0.001016 0.004381 -0.029170 0.380285 -0.029170 0.004381 7 8 9 10 11 12 1 H 0.002079 0.002079 0.342416 -0.029170 -0.029170 0.001016 2 H -0.000057 -0.045356 -0.045356 0.004381 0.380285 0.004381 3 H 0.002079 0.342416 0.002079 0.001016 -0.029170 -0.029170 4 H -0.045356 -0.045356 -0.000057 0.004381 0.004381 0.380285 5 H 0.342416 0.002079 0.002079 -0.029170 0.001016 -0.029170 6 H -0.045356 -0.000057 -0.045356 0.380285 0.004381 0.004381 7 N 6.286841 -0.020942 -0.020942 0.479236 -0.022883 0.479236 8 N -0.020942 6.286841 -0.020942 -0.022883 0.479236 0.479236 9 N -0.020942 -0.020942 6.286841 0.479236 0.479236 -0.022883 10 B 0.479236 -0.022883 0.479236 3.484357 -0.011212 -0.011212 11 B -0.022883 0.479236 0.479236 -0.011212 3.484357 -0.011212 12 B 0.479236 0.479236 -0.022883 -0.011212 -0.011212 3.484357 Mulliken charges: 1 1 H 0.250913 2 H -0.085316 3 H 0.250913 4 H -0.085316 5 H 0.250913 6 H -0.085316 7 N -0.436351 8 N -0.436351 9 N -0.436351 10 B 0.270754 11 B 0.270754 12 B 0.270754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185439 8 N -0.185439 9 N -0.185439 10 B 0.185439 11 B 0.185439 12 B 0.185439 Electronic spatial extent (au): = 458.6788 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= -32.3455 YY= -32.3455 ZZ= -36.4056 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3534 YY= 1.3534 ZZ= -2.7067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 15.9104 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.9104 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5810 YYYY= -278.5810 ZZZZ= -35.7176 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8603 XXZZ= -58.7327 YYZZ= -58.7327 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015031470284D+02 E-N=-9.674952716804D+02 KE= 2.408032213927D+02 Symmetry A1 KE= 1.514416860272D+02 Symmetry A2 KE= 2.965068143864D+00 Symmetry B1 KE= 8.114718840653D+01 Symmetry B2 KE= 5.249278815139D+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 -0.062154147 0.000000000 2 1 -0.050849218 0.029357810 0.000000000 3 1 0.053827070 0.031077074 0.000000000 4 1 0.000000000 -0.058715620 0.000000000 5 1 -0.053827070 0.031077074 0.000000000 6 1 0.050849218 0.029357810 0.000000000 7 7 0.061220695 -0.035345785 0.000000000 8 7 -0.061220695 -0.035345785 0.000000000 9 7 0.000000000 0.070691570 0.000000000 10 5 -0.003948393 -0.002279606 0.000000000 11 5 0.003948393 -0.002279606 0.000000000 12 5 0.000000000 0.004559211 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070691570 RMS 0.032053011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062154147 RMS 0.023187225 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 0.33727 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.33727 0.42117 Eigenvalues --- 0.42117 0.46459 0.46459 0.46459 0.46459 RFO step: Lambda=-6.91738367D-02 EMin= 2.28716384D-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)= 0.04847074 RMS(Int)= 0.00021398 Iteration 2 RMS(Cart)= 0.00021825 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.79D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R2 2.07793 0.05872 0.00000 0.10578 0.10578 2.18370 R3 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R4 2.07793 0.05872 0.00000 0.10578 0.10578 2.18370 R5 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R6 2.07793 0.05872 0.00000 0.10578 0.10578 2.18370 R7 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R8 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R9 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R10 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R11 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 R12 2.63618 0.03135 0.00000 0.04300 0.04300 2.67918 A1 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A2 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A3 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A4 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A5 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A6 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A7 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A8 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A9 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A10 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A11 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A12 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06509 A13 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A14 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A15 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06509 A16 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A17 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A18 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06509 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 0.062154 0.000450 NO RMS Force 0.023187 0.000300 NO Maximum Displacement 0.171151 0.001800 NO RMS Displacement 0.048544 0.001200 NO Predicted change in Energy=-3.521951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.445955 0.000000 2 1 0 -2.238820 1.292583 0.000000 3 1 0 -2.118259 -1.222978 0.000000 4 1 0 0.000000 -2.585167 0.000000 5 1 0 2.118259 -1.222978 0.000000 6 1 0 2.238820 1.292583 0.000000 7 7 0 1.217299 -0.702808 0.000000 8 7 0 -1.217299 -0.702808 0.000000 9 7 0 0.000000 1.405615 0.000000 10 5 0 1.238070 0.714800 0.000000 11 5 0 -1.238070 0.714800 0.000000 12 5 0 0.000000 -1.429600 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518448 0.000000 3 H 4.236519 2.518448 0.000000 4 H 5.031122 4.477641 2.518448 0.000000 5 H 4.236519 5.031122 4.236519 2.518448 0.000000 6 H 2.518448 4.477641 5.031122 4.477641 2.518448 7 N 3.375874 3.990782 3.375874 2.241672 1.040340 8 N 3.375874 2.241672 1.040340 2.241672 3.375874 9 N 1.040340 2.241672 3.375874 3.990782 3.375874 10 B 2.128313 3.524571 3.875555 3.524571 2.128313 11 B 2.128313 1.155567 2.128313 3.524571 3.875555 12 B 3.875555 3.524571 2.128313 1.155567 2.128313 6 7 8 9 10 6 H 0.000000 7 N 2.241672 0.000000 8 N 3.990782 2.434597 0.000000 9 N 2.241672 2.434597 2.434597 0.000000 10 B 1.155567 1.417760 2.835215 1.417760 0.000000 11 B 3.524571 2.835215 1.417760 1.417760 2.476140 12 B 3.524571 1.417760 1.417760 2.835215 2.476140 11 12 11 B 0.000000 12 B 2.476140 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 -2.118259 -1.222978 0.000000 2 1 0 0.000000 -2.585167 0.000000 3 1 0 2.118259 -1.222978 0.000000 4 1 0 2.238820 1.292583 0.000000 5 1 0 0.000000 2.445955 0.000000 6 1 0 -2.238820 1.292583 0.000000 7 7 0 0.000000 1.405615 0.000000 8 7 0 1.217299 -0.702808 0.000000 9 7 0 -1.217299 -0.702808 0.000000 10 5 0 -1.238070 0.714800 0.000000 11 5 0 0.000000 -1.429600 0.000000 12 5 0 1.238070 0.714800 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537156 5.3537156 2.6768578 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 199.1104391410 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: "\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\borazineoptgk.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -242.678832653 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.025497196 0.000000000 2 1 -0.018291125 0.010560386 0.000000000 3 1 0.022081219 0.012748598 0.000000000 4 1 0.000000000 -0.021120772 0.000000000 5 1 -0.022081219 0.012748598 0.000000000 6 1 0.018291125 0.010560386 0.000000000 7 7 0.023341726 -0.013476352 0.000000000 8 7 -0.023341726 -0.013476352 0.000000000 9 7 0.000000000 0.026952704 0.000000000 10 5 -0.001276701 -0.000737104 0.000000000 11 5 0.001276701 -0.000737104 0.000000000 12 5 0.000000000 0.001474207 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026952704 RMS 0.012331584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025497196 RMS 0.008769242 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 --- 0.02287 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 0.22174 0.32684 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.34818 0.42230 Eigenvalues --- 0.42230 0.46459 0.46459 0.46459 0.46940 RFO step: Lambda=-1.64583321D-04 EMin= 2.28716384D-02 Quartic linear search produced a step of 0.59646. Iteration 1 RMS(Cart)= 0.02877396 RMS(Int)= 0.00007151 Iteration 2 RMS(Cart)= 0.00007762 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.49D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96596 -0.02550 -0.06679 -0.00935 -0.07614 1.88982 R2 2.18370 0.02112 0.06309 -0.00520 0.05790 2.24160 R3 1.96596 -0.02550 -0.06679 -0.00935 -0.07614 1.88982 R4 2.18370 0.02112 0.06309 -0.00520 0.05790 2.24160 R5 1.96596 -0.02550 -0.06679 -0.00935 -0.07614 1.88982 R6 2.18370 0.02112 0.06309 -0.00520 0.05790 2.24160 R7 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R8 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R9 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R10 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R11 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 R12 2.67918 0.01063 0.02565 -0.00409 0.02156 2.70073 A1 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A2 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A3 2.12370 0.00455 0.01748 0.00105 0.01852 2.14222 A4 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A5 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A6 2.12370 0.00455 0.01748 0.00105 0.01852 2.14222 A7 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A8 2.07974 -0.00228 -0.00874 -0.00052 -0.00926 2.07048 A9 2.12370 0.00455 0.01748 0.00105 0.01852 2.14222 A10 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A11 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A12 2.06509 -0.00455 -0.01748 -0.00105 -0.01852 2.04657 A13 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A14 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A15 2.06509 -0.00455 -0.01748 -0.00105 -0.01852 2.04657 A16 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A17 2.10905 0.00228 0.00874 0.00052 0.00926 2.11831 A18 2.06509 -0.00455 -0.01748 -0.00105 -0.01852 2.04657 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 0.025497 0.000450 NO RMS Force 0.008769 0.000300 NO Maximum Displacement 0.093589 0.001800 NO RMS Displacement 0.028801 0.001200 NO Predicted change in Energy=-5.950604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.409077 0.000000 2 1 0 -2.281710 1.317346 0.000000 3 1 0 -2.086322 -1.204539 0.000000 4 1 0 0.000000 -2.634692 0.000000 5 1 0 2.086322 -1.204539 0.000000 6 1 0 2.281710 1.317346 0.000000 7 7 0 1.220255 -0.704514 0.000000 8 7 0 -1.220255 -0.704514 0.000000 9 7 0 0.000000 1.409029 0.000000 10 5 0 1.254428 0.724244 0.000000 11 5 0 -1.254428 0.724244 0.000000 12 5 0 0.000000 -1.448489 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529442 0.000000 3 H 4.172645 2.529442 0.000000 4 H 5.043770 4.563421 2.529442 0.000000 5 H 4.172645 5.043770 4.172645 2.529442 0.000000 6 H 2.529442 4.563421 5.043770 4.563421 2.529442 7 N 3.344170 4.043721 3.344170 2.283551 1.000049 8 N 3.344170 2.283551 1.000049 2.283551 3.344170 9 N 1.000049 2.283551 3.344170 4.043721 3.344170 10 B 2.100536 3.585532 3.857566 3.585532 2.100536 11 B 2.100536 1.186203 2.100536 3.585532 3.857566 12 B 3.857566 3.585532 2.100536 1.186203 2.100536 6 7 8 9 10 6 H 0.000000 7 N 2.283551 0.000000 8 N 4.043721 2.440509 0.000000 9 N 2.283551 2.440509 2.440509 0.000000 10 B 1.186203 1.429167 2.857517 1.429167 0.000000 11 B 3.585532 2.857517 1.429167 1.429167 2.508856 12 B 3.585532 1.429167 1.429167 2.857517 2.508856 11 12 11 B 0.000000 12 B 2.508856 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 -2.086322 -1.204539 0.000000 2 1 0 0.000000 -2.634692 0.000000 3 1 0 2.086322 -1.204539 0.000000 4 1 0 2.281710 1.317346 0.000000 5 1 0 0.000000 2.409077 0.000000 6 1 0 -2.281710 1.317346 0.000000 7 7 0 0.000000 1.409029 0.000000 8 7 0 1.220255 -0.704514 0.000000 9 7 0 -1.220255 -0.704514 0.000000 10 5 0 -1.254428 0.724244 0.000000 11 5 0 0.000000 -1.448489 0.000000 12 5 0 1.254428 0.724244 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854248 5.2854248 2.6427124 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 198.1669322929 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: "\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\borazineoptgk.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -242.684238343 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.008831608 0.000000000 2 1 -0.003749536 0.002164795 0.000000000 3 1 -0.007648397 -0.004415804 0.000000000 4 1 0.000000000 -0.004329591 0.000000000 5 1 0.007648397 -0.004415804 0.000000000 6 1 0.003749536 0.002164795 0.000000000 7 7 -0.007102500 0.004100630 0.000000000 8 7 0.007102500 0.004100630 0.000000000 9 7 0.000000000 -0.008201260 0.000000000 10 5 -0.002214089 -0.001278305 0.000000000 11 5 0.002214089 -0.001278305 0.000000000 12 5 0.000000000 0.002556610 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831608 RMS 0.003769832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008831608 RMS 0.002355695 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=-5.95D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4764D-01 Trust test= 9.08D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-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 --- 0.21825 0.22000 0.22000 0.29905 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42285 0.42285 Eigenvalues --- 0.43424 0.46107 0.46459 0.46459 0.46459 RFO step: Lambda=-6.82635880D-04 EMin= 2.28716384D-02 Quartic linear search produced a step of -0.07948. Iteration 1 RMS(Cart)= 0.00722609 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.92D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88982 0.00883 0.00605 0.01410 0.02015 1.90997 R2 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R3 1.88982 0.00883 0.00605 0.01410 0.02015 1.90997 R4 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R5 1.88982 0.00883 0.00605 0.01410 0.02015 1.90997 R6 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R7 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R8 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R9 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R10 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R11 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 R12 2.70073 0.00121 -0.00171 0.00536 0.00364 2.70438 A1 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A2 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A3 2.14222 0.00027 -0.00147 0.00378 0.00231 2.14453 A4 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A5 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A6 2.14222 0.00027 -0.00147 0.00378 0.00231 2.14453 A7 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A8 2.07048 -0.00014 0.00074 -0.00189 -0.00115 2.06933 A9 2.14222 0.00027 -0.00147 0.00378 0.00231 2.14453 A10 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A11 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A12 2.04657 -0.00027 0.00147 -0.00378 -0.00231 2.04426 A13 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A14 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A15 2.04657 -0.00027 0.00147 -0.00378 -0.00231 2.04426 A16 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A17 2.11831 0.00014 -0.00074 0.00189 0.00115 2.11946 A18 2.04657 -0.00027 0.00147 -0.00378 -0.00231 2.04426 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 0.008832 0.000450 NO RMS Force 0.002356 0.000300 NO Maximum Displacement 0.021867 0.001800 NO RMS Displacement 0.007225 0.001200 NO Predicted change in Energy=-3.839126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420649 0.000000 2 1 0 -2.291205 1.322828 0.000000 3 1 0 -2.096344 -1.210324 0.000000 4 1 0 0.000000 -2.645656 0.000000 5 1 0 2.096344 -1.210324 0.000000 6 1 0 2.291205 1.322828 0.000000 7 7 0 1.221042 -0.704969 0.000000 8 7 0 -1.221042 -0.704969 0.000000 9 7 0 0.000000 1.409937 0.000000 10 5 0 1.256910 0.725677 0.000000 11 5 0 -1.256910 0.725677 0.000000 12 5 0 0.000000 -1.451355 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540636 0.000000 3 H 4.192687 2.540636 0.000000 4 H 5.066305 4.582411 2.540636 0.000000 5 H 4.192687 5.066305 4.192687 2.540636 0.000000 6 H 2.540636 4.582411 5.066305 4.582411 2.540636 7 N 3.355656 4.055593 3.355656 2.292861 1.010712 8 N 3.355656 2.292861 1.010712 2.292861 3.355656 9 N 1.010712 2.292861 3.355656 4.055593 3.355656 10 B 2.110154 3.598015 3.872004 3.598015 2.110154 11 B 2.110154 1.194301 2.110154 3.598015 3.872004 12 B 3.872004 3.598015 2.110154 1.194301 2.110154 6 7 8 9 10 6 H 0.000000 7 N 2.292861 0.000000 8 N 4.055593 2.442083 0.000000 9 N 2.292861 2.442083 2.442083 0.000000 10 B 1.194301 1.431096 2.861292 1.431096 0.000000 11 B 3.598015 2.861292 1.431096 1.431096 2.513820 12 B 3.598015 1.431096 1.431096 2.861292 2.513820 11 12 11 B 0.000000 12 B 2.513820 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 -2.096344 -1.210324 0.000000 2 1 0 0.000000 -2.645656 0.000000 3 1 0 2.096344 -1.210324 0.000000 4 1 0 2.291205 1.322828 0.000000 5 1 0 0.000000 2.420649 0.000000 6 1 0 -2.291205 1.322828 0.000000 7 7 0 0.000000 1.409937 0.000000 8 7 0 1.221042 -0.704969 0.000000 9 7 0 -1.221042 -0.704969 0.000000 10 5 0 -1.256910 0.725677 0.000000 11 5 0 0.000000 -1.451355 0.000000 12 5 0 1.256910 0.725677 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654311 5.2654311 2.6327156 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 197.6841284385 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: "\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\borazineoptgk.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -242.684594180 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000894478 0.000000000 2 1 -0.000320579 0.000185086 0.000000000 3 1 0.000774641 0.000447239 0.000000000 4 1 0.000000000 -0.000370173 0.000000000 5 1 -0.000774641 0.000447239 0.000000000 6 1 0.000320579 0.000185086 0.000000000 7 7 0.000397249 -0.000229352 0.000000000 8 7 -0.000397249 -0.000229352 0.000000000 9 7 0.000000000 0.000458703 0.000000000 10 5 -0.000623717 -0.000360103 0.000000000 11 5 0.000623717 -0.000360103 0.000000000 12 5 0.000000000 0.000720207 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894478 RMS 0.000372629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894478 RMS 0.000263272 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= 9.2102D-01 1.3577D-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 --- 0.02287 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 --- 0.21588 0.22000 0.22000 0.27743 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42295 0.42295 Eigenvalues --- 0.46328 0.46459 0.46459 0.46459 0.49206 RFO step: Lambda=-5.49891484D-06 EMin= 2.28716384D-02 Quartic linear search produced a step of -0.05717. Iteration 1 RMS(Cart)= 0.00069514 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.09D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R2 2.25690 0.00037 -0.00087 0.00207 0.00119 2.25809 R3 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R4 2.25690 0.00037 -0.00087 0.00207 0.00119 2.25809 R5 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R6 2.25690 0.00037 -0.00087 0.00207 0.00119 2.25809 R7 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R8 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R9 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R10 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R11 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R12 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 A1 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A2 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A3 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A4 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A5 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A6 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A7 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A8 2.06933 -0.00002 0.00007 -0.00012 -0.00005 2.06928 A9 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A10 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A11 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A12 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A13 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A14 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A15 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A16 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A17 2.11946 0.00002 -0.00007 0.00012 0.00005 2.11951 A18 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 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 0.000894 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002683 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.028522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419229 0.000000 2 1 0 -2.291416 1.322950 0.000000 3 1 0 -2.095114 -1.209615 0.000000 4 1 0 0.000000 -2.645900 0.000000 5 1 0 2.095114 -1.209615 0.000000 6 1 0 2.291416 1.322950 0.000000 7 7 0 1.220645 -0.704740 0.000000 8 7 0 -1.220645 -0.704740 0.000000 9 7 0 0.000000 1.409479 0.000000 10 5 0 1.256575 0.725484 0.000000 11 5 0 -1.256575 0.725484 0.000000 12 5 0 0.000000 -1.450968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190228 2.540161 0.000000 4 H 5.065129 4.582833 2.540161 0.000000 5 H 4.190228 5.065129 4.190228 2.540161 0.000000 6 H 2.540161 4.582833 5.065129 4.582833 2.540161 7 N 3.353976 4.055379 3.353976 2.293050 1.009750 8 N 3.353976 2.293050 1.009750 2.293050 3.353976 9 N 1.009750 2.293050 3.353976 4.055379 3.353976 10 B 2.108970 3.597945 3.870197 3.597945 2.108970 11 B 2.108970 1.194932 2.108970 3.597945 3.870197 12 B 3.870197 3.597945 2.108970 1.194932 2.108970 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055379 2.441289 0.000000 9 N 2.293050 2.441289 2.441289 0.000000 10 B 1.194932 1.430675 2.860447 1.430675 0.000000 11 B 3.597945 2.860447 1.430675 1.430675 2.513150 12 B 3.597945 1.430675 1.430675 2.860447 2.513150 11 12 11 B 0.000000 12 B 2.513150 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 -2.095114 -1.209615 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 2.095114 -1.209615 0.000000 4 1 0 2.291416 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 -2.291416 1.322950 0.000000 7 7 0 0.000000 1.409479 0.000000 8 7 0 1.220645 -0.704740 0.000000 9 7 0 -1.220645 -0.704740 0.000000 10 5 0 -1.256575 0.725484 0.000000 11 5 0 0.000000 -1.450968 0.000000 12 5 0 1.256575 0.725484 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684026 5.2684026 2.6342013 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 197.7426839297 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: "\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\borazineoptgk.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) = -242.684598628 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 -0.000033393 0.000000000 2 1 -0.000073739 0.000042573 0.000000000 3 1 0.000028919 0.000016697 0.000000000 4 1 0.000000000 -0.000085146 0.000000000 5 1 -0.000028919 0.000016697 0.000000000 6 1 0.000073739 0.000042573 0.000000000 7 7 0.000012858 -0.000007423 0.000000000 8 7 -0.000012858 -0.000007423 0.000000000 9 7 0.000000000 0.000014847 0.000000000 10 5 -0.000174155 -0.000100548 0.000000000 11 5 0.000174155 -0.000100548 0.000000000 12 5 0.000000000 0.000201097 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201097 RMS 0.000063917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085146 RMS 0.000032741 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= -4.45D-06 DEPred=-4.03D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 9.2102D-01 1.2750D-02 Trust test= 1.10D+00 RLast= 4.25D-03 DXMaxT set to 5.48D-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 --- 0.21786 0.22000 0.22000 0.25896 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42292 0.42292 Eigenvalues --- 0.43441 0.46459 0.46459 0.46459 0.49710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02498280D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10795 -0.10795 Iteration 1 RMS(Cart)= 0.00007452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.57D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R2 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R3 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R4 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R5 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R6 2.25809 0.00009 0.00013 0.00020 0.00033 2.25843 R7 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R8 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R9 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R10 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R11 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R12 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 A1 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A2 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A3 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14451 A4 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A5 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A6 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14451 A7 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A8 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A9 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14451 A10 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A11 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A12 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04428 A13 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A14 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A15 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04428 A16 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A17 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A18 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04428 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 0.000250 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.241882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,11) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,12) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,12) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! A1 A(5,7,10) 118.5609 -DE/DX = 0.0 ! ! A2 A(5,7,12) 118.5609 -DE/DX = 0.0 ! ! A3 A(10,7,12) 122.8782 -DE/DX = 0.0 ! ! A4 A(3,8,11) 118.5609 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5609 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8782 -DE/DX = 0.0 ! ! A7 A(1,9,10) 118.5609 -DE/DX = 0.0 ! ! A8 A(1,9,11) 118.5609 -DE/DX = 0.0 ! ! A9 A(10,9,11) 122.8782 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4391 -DE/DX = 0.0 ! ! A11 A(6,10,9) 121.4391 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.1218 -DE/DX = 0.0 ! ! A13 A(2,11,8) 121.4391 -DE/DX = 0.0 ! ! A14 A(2,11,9) 121.4391 -DE/DX = 0.0 ! ! A15 A(8,11,9) 117.1218 -DE/DX = 0.0 ! ! A16 A(4,12,7) 121.4391 -DE/DX = 0.0 ! ! A17 A(4,12,8) 121.4391 -DE/DX = 0.0 ! ! A18 A(7,12,8) 117.1218 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0 -DE/DX = 0.0 ! ! D2 D(5,7,10,9) 180.0 -DE/DX = 0.0 ! ! D3 D(12,7,10,6) 180.0 -DE/DX = 0.0 ! ! D4 D(12,7,10,9) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,12,4) 0.0 -DE/DX = 0.0 ! ! D6 D(5,7,12,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,4) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,8) 0.0 -DE/DX = 0.0 ! ! D9 D(3,8,11,2) 0.0 -DE/DX = 0.0 ! ! D10 D(3,8,11,9) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,11,2) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,11,9) 0.0 -DE/DX = 0.0 ! ! D13 D(3,8,12,4) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,12,7) 180.0 -DE/DX = 0.0 ! ! D15 D(11,8,12,4) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,12,7) 0.0 -DE/DX = 0.0 ! ! D17 D(1,9,10,6) 0.0 -DE/DX = 0.0 ! ! D18 D(1,9,10,7) 180.0 -DE/DX = 0.0 ! ! D19 D(11,9,10,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,9,10,7) 0.0 -DE/DX = 0.0 ! ! D21 D(1,9,11,2) 0.0 -DE/DX = 0.0 ! ! D22 D(1,9,11,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,11,2) 180.0 -DE/DX = 0.0 ! ! D24 D(10,9,11,8) 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 2.419229 0.000000 2 1 0 -2.291416 1.322950 0.000000 3 1 0 -2.095114 -1.209615 0.000000 4 1 0 0.000000 -2.645900 0.000000 5 1 0 2.095114 -1.209615 0.000000 6 1 0 2.291416 1.322950 0.000000 7 7 0 1.220645 -0.704740 0.000000 8 7 0 -1.220645 -0.704740 0.000000 9 7 0 0.000000 1.409479 0.000000 10 5 0 1.256575 0.725484 0.000000 11 5 0 -1.256575 0.725484 0.000000 12 5 0 0.000000 -1.450968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190228 2.540161 0.000000 4 H 5.065129 4.582833 2.540161 0.000000 5 H 4.190228 5.065129 4.190228 2.540161 0.000000 6 H 2.540161 4.582833 5.065129 4.582833 2.540161 7 N 3.353976 4.055379 3.353976 2.293050 1.009750 8 N 3.353976 2.293050 1.009750 2.293050 3.353976 9 N 1.009750 2.293050 3.353976 4.055379 3.353976 10 B 2.108970 3.597945 3.870197 3.597945 2.108970 11 B 2.108970 1.194932 2.108970 3.597945 3.870197 12 B 3.870197 3.597945 2.108970 1.194932 2.108970 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055379 2.441289 0.000000 9 N 2.293050 2.441289 2.441289 0.000000 10 B 1.194932 1.430675 2.860447 1.430675 0.000000 11 B 3.597945 2.860447 1.430675 1.430675 2.513150 12 B 3.597945 1.430675 1.430675 2.860447 2.513150 11 12 11 B 0.000000 12 B 2.513150 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 -2.095114 -1.209615 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 2.095114 -1.209615 0.000000 4 1 0 2.291416 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 -2.291416 1.322950 0.000000 7 7 0 0.000000 1.409479 0.000000 8 7 0 1.220645 -0.704740 0.000000 9 7 0 -1.220645 -0.704740 0.000000 10 5 0 -1.256575 0.725484 0.000000 11 5 0 0.000000 -1.450968 0.000000 12 5 0 1.256575 0.725484 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684026 5.2684026 2.6342013 ********************************************************************** 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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28695 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56571 3.62911 3.62911 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16617 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455297 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779577 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455297 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779577 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455297 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779577 7 N 0.002242 -0.000062 0.002242 -0.037325 0.356185 -0.037325 8 N 0.002242 -0.037325 0.356185 -0.037325 0.002242 -0.000062 9 N 0.356185 -0.037325 0.002242 -0.000062 0.002242 -0.037325 10 B -0.030043 0.002907 0.000832 0.002907 -0.030043 0.383124 11 B -0.030043 0.383124 -0.030043 0.002907 0.000832 0.002907 12 B 0.000832 0.002907 -0.030043 0.383124 -0.030043 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356185 -0.030043 -0.030043 0.000832 2 H -0.000062 -0.037325 -0.037325 0.002907 0.383124 0.002907 3 H 0.002242 0.356185 0.002242 0.000832 -0.030043 -0.030043 4 H -0.037325 -0.037325 -0.000062 0.002907 0.002907 0.383124 5 H 0.356185 0.002242 0.002242 -0.030043 0.000832 -0.030043 6 H -0.037325 -0.000062 -0.037325 0.383124 0.002907 0.002907 7 N 6.335059 -0.026639 -0.026639 0.460177 -0.017040 0.460177 8 N -0.026639 6.335059 -0.026639 -0.017040 0.460177 0.460177 9 N -0.026639 -0.026639 6.335059 0.460177 0.460177 -0.017040 10 B 0.460177 -0.017040 0.460177 3.477662 -0.009027 -0.009027 11 B -0.017040 0.460177 0.460177 -0.009027 3.477662 -0.009027 12 B 0.460177 0.460177 -0.017040 -0.009027 -0.009027 3.477662 Mulliken charges: 1 1 H 0.250384 2 H -0.086725 3 H 0.250384 4 H -0.086725 5 H 0.250384 6 H -0.086725 7 N -0.471053 8 N -0.471053 9 N -0.471053 10 B 0.307393 11 B 0.307393 12 B 0.307393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220669 8 N -0.220669 9 N -0.220669 10 B 0.220669 11 B 0.220669 12 B 0.220669 Electronic spatial extent (au): = 476.2637 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= -33.2432 YY= -33.2432 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1929 ZZ= -2.3857 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= -303.8715 YYYY= -303.8715 ZZZZ= -36.6062 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7560 YYZZ= -61.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977426839297D+02 E-N=-9.594875728016D+02 KE= 2.403795314962D+02 Symmetry A1 KE= 1.512549368309D+02 Symmetry A2 KE= 2.950880763507D+00 Symmetry B1 KE= 8.093661665621D+01 Symmetry B2 KE= 5.237097245581D+00 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|GCK12|19- Nov-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||Borazine optimisation||0,1|H,0.0000000006,2.4192290192,0.|H,-2 .2914163339,1.3229498396,0.|H,-2.095113787,-1.2096145066,0.|H,-0.00000 00006,-2.6458996731,0.|H,2.0951137865,-1.2096145076,0.|H,2.2914163345, 1.3229498385,0.|N,1.2206447176,-0.704739555,0.|N,-1.220644718,-0.70473 95545,0.|N,0.0000000003,1.4094791145,0.|B,1.2565748293,0.7254838172,0. |B,-1.2565748289,0.7254838178,0.|B,-0.0000000003,-1.45096763,0.||Versi on=EM64W-G09RevD.01|HF=-242.6845986|RMSD=6.669e-009|RMSF=6.392e-005|Di pole=0.,0.,0.|Quadrupole=0.88687,0.88687,-1.77374,0.,0.,0.|PG=D03H [3C 2(H1B1.N1H1)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 15:36:10 2014.