Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5788. 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 11-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jl10312\Desktop\3rdYearLab\JL_Borazine_Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=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. 2.49477 0. H 2.16074 1.2475 0. H 2.16054 -1.24739 0. H 0. -2.495 0. H -2.16054 -1.24739 0. H -2.16074 1.2475 0. N -1.20776 -0.6973 0. N 0. 1.3946 0. N 1.20776 -0.6973 0. B -1.20791 0.69739 0. B 0. -1.39478 0. B 1.20791 0.69739 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1002 estimate D2E/DX2 ! ! R2 R(2,12) 1.1002 estimate D2E/DX2 ! ! R3 R(3,9) 1.1002 estimate D2E/DX2 ! ! R4 R(4,11) 1.1002 estimate D2E/DX2 ! ! R5 R(5,7) 1.1002 estimate D2E/DX2 ! ! R6 R(6,10) 1.1002 estimate D2E/DX2 ! ! R7 R(7,10) 1.3947 estimate D2E/DX2 ! ! R8 R(7,11) 1.3947 estimate D2E/DX2 ! ! R9 R(8,10) 1.3947 estimate D2E/DX2 ! ! R10 R(8,12) 1.3947 estimate D2E/DX2 ! ! R11 R(9,11) 1.3947 estimate D2E/DX2 ! ! R12 R(9,12) 1.3947 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.9936 estimate D2E/DX2 ! ! A2 A(5,7,11) 119.9936 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0127 estimate D2E/DX2 ! ! A4 A(1,8,10) 119.9936 estimate D2E/DX2 ! ! A5 A(1,8,12) 119.9936 estimate D2E/DX2 ! ! A6 A(10,8,12) 120.0127 estimate D2E/DX2 ! ! A7 A(3,9,11) 119.9936 estimate D2E/DX2 ! ! A8 A(3,9,12) 119.9936 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0127 estimate D2E/DX2 ! ! A10 A(6,10,7) 120.0064 estimate D2E/DX2 ! ! A11 A(6,10,8) 120.0064 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.9873 estimate D2E/DX2 ! ! A13 A(4,11,7) 120.0064 estimate D2E/DX2 ! ! A14 A(4,11,9) 120.0064 estimate D2E/DX2 ! ! A15 A(7,11,9) 119.9873 estimate D2E/DX2 ! ! A16 A(2,12,8) 120.0064 estimate D2E/DX2 ! ! A17 A(2,12,9) 120.0064 estimate D2E/DX2 ! ! A18 A(8,12,9) 119.9873 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,6) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(5,7,11,4) 0.0 estimate D2E/DX2 ! ! D6 D(5,7,11,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,4) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.0 estimate D2E/DX2 ! ! D9 D(1,8,10,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,10,6) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(1,8,12,2) 0.0 estimate D2E/DX2 ! ! D14 D(1,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,12,2) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,9,11,4) 0.0 estimate D2E/DX2 ! ! D18 D(3,9,11,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,4) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0 estimate D2E/DX2 ! ! D21 D(3,9,12,2) 0.0 estimate D2E/DX2 ! ! D22 D(3,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,2) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 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 2.494773 0.000000 2 1 0 2.160735 1.247501 0.000000 3 1 0 2.160537 -1.247386 0.000000 4 1 0 0.000000 -2.495002 0.000000 5 1 0 -2.160537 -1.247386 0.000000 6 1 0 -2.160735 1.247501 0.000000 7 7 0 -1.207757 -0.697299 0.000000 8 7 0 0.000000 1.394598 0.000000 9 7 0 1.207757 -0.697299 0.000000 10 5 0 -1.207912 0.697388 0.000000 11 5 0 0.000000 -1.394777 0.000000 12 5 0 1.207912 0.697388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494888 0.000000 3 H 4.321073 2.494888 0.000000 4 H 4.989775 4.321471 2.494888 0.000000 5 H 4.321073 4.989775 4.321073 2.494888 0.000000 6 H 2.494888 4.321471 4.989775 4.321471 2.494888 7 N 3.412916 3.889600 3.412916 2.165736 1.100175 8 N 1.100175 2.165736 3.412916 3.889600 3.412916 9 N 3.412916 2.165736 1.100175 2.165736 3.412916 10 B 2.165558 3.413269 3.889549 3.413269 2.165558 11 B 3.889549 3.413269 2.165558 1.100226 2.165558 12 B 2.165558 1.100226 2.165558 3.413269 3.889549 6 7 8 9 10 6 H 0.000000 7 N 2.165736 0.000000 8 N 2.165736 2.415514 0.000000 9 N 3.889600 2.415514 2.415514 0.000000 10 B 1.100226 1.394687 1.394687 2.789374 0.000000 11 B 3.413269 1.394687 2.789374 1.394687 2.415824 12 B 3.413269 2.789374 1.394687 1.394687 2.415824 11 12 11 B 0.000000 12 B 2.415824 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 -2.160537 -1.247386 0.000000 2 1 0 0.000000 -2.495002 0.000000 3 1 0 2.160537 -1.247386 0.000000 4 1 0 2.160735 1.247501 0.000000 5 1 0 0.000000 2.494773 0.000000 6 1 0 -2.160735 1.247501 0.000000 7 7 0 0.000000 1.394598 0.000000 8 7 0 -1.207757 -0.697299 0.000000 9 7 0 1.207757 -0.697299 0.000000 10 5 0 -1.207912 0.697388 0.000000 11 5 0 1.207912 0.697388 0.000000 12 5 0 0.000000 -1.394777 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5053545 5.5053545 2.7526772 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 201.5262029009 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -242.643737927 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -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 -- -14.31519 -14.31519 -14.31519 -6.72237 -6.72237 Alpha occ. eigenvalues -- -6.72237 -0.89051 -0.82754 -0.82754 -0.53974 Alpha occ. eigenvalues -- -0.52467 -0.52467 -0.43633 -0.43193 -0.43193 Alpha occ. eigenvalues -- -0.38956 -0.36808 -0.31458 -0.31458 -0.27707 Alpha occ. eigenvalues -- -0.27707 Alpha virt. eigenvalues -- 0.03666 0.03666 0.05581 0.09758 0.09758 Alpha virt. eigenvalues -- 0.13950 0.18911 0.21992 0.21992 0.25076 Alpha virt. eigenvalues -- 0.29735 0.29735 0.31235 0.36660 0.36660 Alpha virt. eigenvalues -- 0.42485 0.42485 0.42994 0.47746 0.48268 Alpha virt. eigenvalues -- 0.48268 0.58185 0.58185 0.68655 0.71792 Alpha virt. eigenvalues -- 0.77999 0.77999 0.79156 0.79156 0.80858 Alpha virt. eigenvalues -- 0.80858 0.82729 0.89473 0.92595 0.92905 Alpha virt. eigenvalues -- 0.92905 1.02321 1.09159 1.09159 1.10398 Alpha virt. eigenvalues -- 1.10583 1.22391 1.23342 1.23342 1.29156 Alpha virt. eigenvalues -- 1.29156 1.30179 1.31449 1.31449 1.45589 Alpha virt. eigenvalues -- 1.45589 1.51643 1.69834 1.78341 1.78341 Alpha virt. eigenvalues -- 1.88315 1.88315 1.88355 1.88355 1.94730 Alpha virt. eigenvalues -- 1.94887 1.94887 2.01089 2.18289 2.18289 Alpha virt. eigenvalues -- 2.28890 2.28890 2.29462 2.34543 2.38457 Alpha virt. eigenvalues -- 2.38457 2.38808 2.40599 2.40599 2.48988 Alpha virt. eigenvalues -- 2.54091 2.54091 2.54295 2.55820 2.55820 Alpha virt. eigenvalues -- 2.72582 2.77347 2.77347 2.91695 2.93535 Alpha virt. eigenvalues -- 2.93535 3.16840 3.16840 3.17909 3.20962 Alpha virt. eigenvalues -- 3.50136 3.50136 3.61451 3.61451 3.64285 Alpha virt. eigenvalues -- 4.11418 4.19291 4.19291 4.26996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470817 -0.005342 -0.000093 0.000014 -0.000093 -0.005342 2 H -0.005342 0.798135 -0.005342 -0.000220 0.000014 -0.000220 3 H -0.000093 -0.005342 0.470817 -0.005342 -0.000093 0.000014 4 H 0.000014 -0.000220 -0.005342 0.798135 -0.005342 -0.000220 5 H -0.000093 0.000014 -0.000093 -0.005342 0.470817 -0.005342 6 H -0.005342 -0.000220 0.000014 -0.000220 -0.005342 0.798135 7 N 0.002081 -0.000057 0.002081 -0.045322 0.342316 -0.045322 8 N 0.342316 -0.045322 0.002081 -0.000057 0.002081 -0.045322 9 N 0.002081 -0.045322 0.342316 -0.045322 0.002081 -0.000057 10 B -0.029177 0.004380 0.001017 0.004380 -0.029177 0.380323 11 B 0.001017 0.004380 -0.029177 0.380323 -0.029177 0.004380 12 B -0.029177 0.380323 -0.029177 0.004380 0.001017 0.004380 7 8 9 10 11 12 1 H 0.002081 0.342316 0.002081 -0.029177 0.001017 -0.029177 2 H -0.000057 -0.045322 -0.045322 0.004380 0.004380 0.380323 3 H 0.002081 0.002081 0.342316 0.001017 -0.029177 -0.029177 4 H -0.045322 -0.000057 -0.045322 0.004380 0.380323 0.004380 5 H 0.342316 0.002081 0.002081 -0.029177 -0.029177 0.001017 6 H -0.045322 -0.045322 -0.000057 0.380323 0.004380 0.004380 7 N 6.286398 -0.020965 -0.020965 0.479305 0.479305 -0.022913 8 N -0.020965 6.286398 -0.020965 0.479305 -0.022913 0.479305 9 N -0.020965 -0.020965 6.286398 -0.022913 0.479305 0.479305 10 B 0.479305 0.479305 -0.022913 3.484556 -0.011223 -0.011223 11 B 0.479305 -0.022913 0.479305 -0.011223 3.484556 -0.011223 12 B -0.022913 0.479305 0.479305 -0.011223 -0.011223 3.484556 Mulliken charges: 1 1 H 0.250898 2 H -0.085405 3 H 0.250898 4 H -0.085405 5 H 0.250898 6 H -0.085405 7 N -0.435942 8 N -0.435942 9 N -0.435942 10 B 0.270449 11 B 0.270449 12 B 0.270449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185043 8 N -0.185043 9 N -0.185043 10 B 0.185043 11 B 0.185043 12 B 0.185043 Electronic spatial extent (au): = 458.5973 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= -32.3495 YY= -32.3495 ZZ= -36.4062 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3522 YY= 1.3522 ZZ= -2.7045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 15.9242 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.9242 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5829 YYYY= -278.5829 ZZZZ= -35.7171 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8610 XXZZ= -58.7320 YYZZ= -58.7320 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015262029009D+02 E-N=-9.675409949103D+02 KE= 2.408031631164D+02 Symmetry A1 KE= 1.514404802312D+02 Symmetry A2 KE= 2.965269972908D+00 Symmetry B1 KE= 8.114783766811D+01 Symmetry B2 KE= 5.249575244181D+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 -0.062429533 0.000000000 2 1 0.050446893 0.029125527 0.000000000 3 1 -0.054065562 0.031214767 0.000000000 4 1 0.000000000 -0.058251054 0.000000000 5 1 0.054065562 0.031214767 0.000000000 6 1 -0.050446893 0.029125527 0.000000000 7 7 -0.061762221 -0.035658435 0.000000000 8 7 0.000000000 0.071316869 0.000000000 9 7 0.061762220 -0.035658435 0.000000000 10 5 0.003348689 -0.001933367 0.000000000 11 5 0.000000000 0.003866733 0.000000000 12 5 -0.003348689 -0.001933367 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071316869 RMS 0.032134716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062429533 RMS 0.023203998 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 --- 0.02291 0.02291 0.02291 0.02291 0.02291 Eigenvalues --- 0.02291 0.02291 0.02291 0.02291 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33657 0.33657 Eigenvalues --- 0.33657 0.33663 0.33663 0.33663 0.42159 Eigenvalues --- 0.42159 0.46512 0.46512 0.46512 0.46512 RFO step: Lambda=-6.92671391D-02 EMin= 2.29135922D-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)= 0.04840677 RMS(Int)= 0.00021417 Iteration 2 RMS(Cart)= 0.00021797 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.97D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07903 -0.06243 0.00000 -0.11254 -0.11254 1.96649 R2 2.07913 0.05825 0.00000 0.10502 0.10502 2.18414 R3 2.07903 -0.06243 0.00000 -0.11254 -0.11254 1.96649 R4 2.07913 0.05825 0.00000 0.10502 0.10502 2.18414 R5 2.07903 -0.06243 0.00000 -0.11254 -0.11254 1.96649 R6 2.07913 0.05825 0.00000 0.10502 0.10502 2.18414 R7 2.63558 0.03164 0.00000 0.04332 0.04332 2.67889 R8 2.63558 0.03164 0.00000 0.04332 0.04332 2.67889 R9 2.63558 0.03164 0.00000 0.04332 0.04332 2.67889 R10 2.63558 0.03164 0.00000 0.04332 0.04332 2.67889 R11 2.63558 0.03164 0.00000 0.04332 0.04332 2.67889 R12 2.63558 0.03164 0.00000 0.04332 0.04332 2.67889 A1 2.09428 -0.00577 0.00000 -0.01459 -0.01459 2.07970 A2 2.09428 -0.00577 0.00000 -0.01459 -0.01459 2.07970 A3 2.09462 0.01154 0.00000 0.02918 0.02918 2.12379 A4 2.09428 -0.00577 0.00000 -0.01459 -0.01459 2.07970 A5 2.09428 -0.00577 0.00000 -0.01459 -0.01459 2.07970 A6 2.09462 0.01154 0.00000 0.02918 0.02918 2.12379 A7 2.09428 -0.00577 0.00000 -0.01459 -0.01459 2.07970 A8 2.09428 -0.00577 0.00000 -0.01459 -0.01459 2.07970 A9 2.09462 0.01154 0.00000 0.02918 0.02918 2.12379 A10 2.09451 0.00577 0.00000 0.01459 0.01459 2.10909 A11 2.09451 0.00577 0.00000 0.01459 0.01459 2.10909 A12 2.09417 -0.01154 0.00000 -0.02918 -0.02918 2.06500 A13 2.09451 0.00577 0.00000 0.01459 0.01459 2.10909 A14 2.09451 0.00577 0.00000 0.01459 0.01459 2.10909 A15 2.09417 -0.01154 0.00000 -0.02918 -0.02918 2.06500 A16 2.09451 0.00577 0.00000 0.01459 0.01459 2.10909 A17 2.09451 0.00577 0.00000 0.01459 0.01459 2.10909 A18 2.09417 -0.01154 0.00000 -0.02918 -0.02918 2.06500 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 0.062430 0.000450 NO RMS Force 0.023204 0.000300 NO Maximum Displacement 0.170612 0.001800 NO RMS Displacement 0.048481 0.001200 NO Predicted change in Energy=-3.525697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.446049 0.000000 2 1 0 2.238923 1.292643 0.000000 3 1 0 2.118340 -1.223024 0.000000 4 1 0 0.000000 -2.585286 0.000000 5 1 0 -2.118341 -1.223024 0.000000 6 1 0 -2.238923 1.292643 0.000000 7 7 0 -1.217134 -0.702713 0.000000 8 7 0 0.000000 1.405426 0.000000 9 7 0 1.217134 -0.702713 0.000000 10 5 0 -1.237972 0.714743 0.000000 11 5 0 0.000000 -1.429487 0.000000 12 5 0 1.237972 0.714743 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518556 0.000000 3 H 4.236681 2.518556 0.000000 4 H 5.031335 4.477847 2.518556 0.000000 5 H 4.236681 5.031335 4.236681 2.518556 0.000000 6 H 2.518556 4.477847 5.031335 4.477847 2.518556 7 N 3.375813 3.990712 3.375813 2.241762 1.040623 8 N 1.040623 2.241762 3.375813 3.990712 3.375813 9 N 3.375813 2.241762 1.040623 2.241762 3.375813 10 B 2.128378 3.524595 3.875536 3.524595 2.128378 11 B 3.875536 3.524595 2.128378 1.155799 2.128378 12 B 2.128378 1.155799 2.128378 3.524595 3.875536 6 7 8 9 10 6 H 0.000000 7 N 2.241762 0.000000 8 N 2.241762 2.434268 0.000000 9 N 3.990712 2.434268 2.434268 0.000000 10 B 1.155799 1.417609 1.417609 2.834913 0.000000 11 B 3.524595 1.417609 2.834913 1.417609 2.475944 12 B 3.524595 2.834913 1.417609 1.417609 2.475944 11 12 11 B 0.000000 12 B 2.475944 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 -2.118340 -1.223024 0.000000 2 1 0 0.000000 -2.585286 0.000000 3 1 0 2.118340 -1.223024 0.000000 4 1 0 2.238923 1.292643 0.000000 5 1 0 0.000000 2.446049 0.000000 6 1 0 -2.238923 1.292643 0.000000 7 7 0 0.000000 1.405426 0.000000 8 7 0 -1.217134 -0.702713 0.000000 9 7 0 1.217134 -0.702713 0.000000 10 5 0 -1.237972 0.714743 0.000000 11 5 0 1.237972 0.714743 0.000000 12 5 0 0.000000 -1.429487 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3545621 5.3545621 2.6772810 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 199.1215667929 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: "\\icnas2.cc.ic.ac.uk\jl10312\Desktop\3rdYearLab\JL_Borazine_Opt.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -242.678805347 A.U. after 11 cycles NFock= 11 Conv=0.41D-09 -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 -0.025700594 0.000000000 2 1 0.018179205 0.010495769 0.000000000 3 1 -0.022257368 0.012850297 0.000000000 4 1 0.000000000 -0.020991537 0.000000000 5 1 0.022257368 0.012850297 0.000000000 6 1 -0.018179204 0.010495769 0.000000000 7 7 -0.023647203 -0.013652719 0.000000000 8 7 0.000000000 0.027305438 0.000000000 9 7 0.023647203 -0.013652719 0.000000000 10 5 0.001079716 -0.000623374 0.000000000 11 5 0.000000000 0.001246748 0.000000000 12 5 -0.001079716 -0.000623374 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027305438 RMS 0.012410703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025700594 RMS 0.008800341 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= -3.51D-02 DEPred=-3.53D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.95D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02291 0.02291 0.02291 0.02291 0.02291 Eigenvalues --- 0.02291 0.02291 0.02291 0.02291 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22176 0.32592 0.33657 Eigenvalues --- 0.33657 0.33663 0.33663 0.34746 0.42274 Eigenvalues --- 0.42274 0.46512 0.46512 0.46512 0.47000 RFO step: Lambda=-1.69230872D-04 EMin= 2.29135922D-02 Quartic linear search produced a step of 0.59737. Iteration 1 RMS(Cart)= 0.02875222 RMS(Int)= 0.00007109 Iteration 2 RMS(Cart)= 0.00007687 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.63D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96649 -0.02570 -0.06723 -0.00953 -0.07676 1.88973 R2 2.18414 0.02099 0.06273 -0.00528 0.05745 2.24160 R3 1.96649 -0.02570 -0.06723 -0.00953 -0.07676 1.88973 R4 2.18414 0.02099 0.06273 -0.00528 0.05745 2.24160 R5 1.96649 -0.02570 -0.06723 -0.00953 -0.07676 1.88973 R6 2.18414 0.02099 0.06273 -0.00528 0.05745 2.24160 R7 2.67889 0.01075 0.02588 -0.00413 0.02174 2.70063 R8 2.67889 0.01075 0.02588 -0.00413 0.02174 2.70063 R9 2.67889 0.01075 0.02588 -0.00413 0.02174 2.70063 R10 2.67889 0.01075 0.02588 -0.00413 0.02174 2.70063 R11 2.67889 0.01075 0.02588 -0.00413 0.02174 2.70063 R12 2.67889 0.01075 0.02588 -0.00413 0.02174 2.70063 A1 2.07970 -0.00227 -0.00871 -0.00046 -0.00918 2.07052 A2 2.07970 -0.00227 -0.00871 -0.00046 -0.00918 2.07052 A3 2.12379 0.00454 0.01743 0.00092 0.01835 2.14215 A4 2.07970 -0.00227 -0.00871 -0.00046 -0.00918 2.07052 A5 2.07970 -0.00227 -0.00871 -0.00046 -0.00918 2.07052 A6 2.12379 0.00454 0.01743 0.00092 0.01835 2.14215 A7 2.07970 -0.00227 -0.00871 -0.00046 -0.00918 2.07052 A8 2.07970 -0.00227 -0.00871 -0.00046 -0.00918 2.07052 A9 2.12379 0.00454 0.01743 0.00092 0.01835 2.14215 A10 2.10909 0.00227 0.00871 0.00046 0.00918 2.11827 A11 2.10909 0.00227 0.00871 0.00046 0.00918 2.11827 A12 2.06500 -0.00454 -0.01743 -0.00092 -0.01835 2.04664 A13 2.10909 0.00227 0.00871 0.00046 0.00918 2.11827 A14 2.10909 0.00227 0.00871 0.00046 0.00918 2.11827 A15 2.06500 -0.00454 -0.01743 -0.00092 -0.01835 2.04664 A16 2.10909 0.00227 0.00871 0.00046 0.00918 2.11827 A17 2.10909 0.00227 0.00871 0.00046 0.00918 2.11827 A18 2.06500 -0.00454 -0.01743 -0.00092 -0.01835 2.04664 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 0.025701 0.000450 NO RMS Force 0.008800 0.000300 NO Maximum Displacement 0.093203 0.001800 NO RMS Displacement 0.028780 0.001200 NO Predicted change in Energy=-5.999764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.409014 0.000000 2 1 0 2.281636 1.317303 0.000000 3 1 0 2.086267 -1.204507 0.000000 4 1 0 0.000000 -2.634607 0.000000 5 1 0 -2.086267 -1.204507 0.000000 6 1 0 -2.281636 1.317303 0.000000 7 7 0 -1.220238 -0.704505 0.000000 8 7 0 0.000000 1.409009 0.000000 9 7 0 1.220238 -0.704505 0.000000 10 5 0 -1.254356 0.724203 0.000000 11 5 0 0.000000 -1.448405 0.000000 12 5 0 1.254356 0.724203 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529367 0.000000 3 H 4.172534 2.529367 0.000000 4 H 5.043620 4.563273 2.529367 0.000000 5 H 4.172534 5.043620 4.172534 2.529367 0.000000 6 H 2.529367 4.563273 5.043620 4.563273 2.529367 7 N 3.344096 4.043616 3.344096 2.283479 1.000004 8 N 1.000004 2.283479 3.344096 4.043616 3.344096 9 N 3.344096 2.283479 1.000004 2.283479 3.344096 10 B 2.100475 3.585388 3.857419 3.585388 2.100475 11 B 3.857419 3.585388 2.100475 1.186202 2.100475 12 B 2.100475 1.186202 2.100475 3.585388 3.857419 6 7 8 9 10 6 H 0.000000 7 N 2.283479 0.000000 8 N 2.283479 2.440475 0.000000 9 N 4.043616 2.440475 2.440475 0.000000 10 B 1.186202 1.429114 1.429114 2.857414 0.000000 11 B 3.585388 1.429114 2.857414 1.429114 2.508711 12 B 3.585388 2.857414 1.429114 1.429114 2.508711 11 12 11 B 0.000000 12 B 2.508711 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 -2.086267 -1.204507 0.000000 2 1 0 0.000000 -2.634607 0.000000 3 1 0 2.086267 -1.204507 0.000000 4 1 0 2.281636 1.317303 0.000000 5 1 0 0.000000 2.409014 0.000000 6 1 0 -2.281636 1.317303 0.000000 7 7 0 0.000000 1.409009 0.000000 8 7 0 -1.220238 -0.704505 0.000000 9 7 0 1.220238 -0.704505 0.000000 10 5 0 -1.254356 0.724203 0.000000 11 5 0 1.254356 0.724203 0.000000 12 5 0 0.000000 -1.448405 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2857728 5.2857728 2.6428864 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 198.1734399525 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: "\\icnas2.cc.ic.ac.uk\jl10312\Desktop\3rdYearLab\JL_Borazine_Opt.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -242.684235532 A.U. after 11 cycles NFock= 11 Conv=0.25D-09 -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 0.008871418 0.000000000 2 1 0.003752882 0.002166727 0.000000000 3 1 0.007682873 -0.004435709 0.000000000 4 1 0.000000000 -0.004333454 0.000000000 5 1 -0.007682873 -0.004435709 0.000000000 6 1 -0.003752882 0.002166727 0.000000000 7 7 0.007121996 0.004111886 0.000000000 8 7 0.000000000 -0.008223772 0.000000000 9 7 -0.007121996 0.004111886 0.000000000 10 5 0.002162652 -0.001248607 0.000000000 11 5 0.000000000 0.002497215 0.000000000 12 5 -0.002162652 -0.001248607 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008871418 RMS 0.003778750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008871418 RMS 0.002366943 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= -5.43D-03 DEPred=-6.00D-03 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4864D-01 Trust test= 9.05D-01 RLast= 1.83D-01 DXMaxT set to 5.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02291 0.02291 0.02291 0.02291 0.02291 Eigenvalues --- 0.02291 0.02291 0.02291 0.02291 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21835 0.22000 0.22000 0.29911 0.33657 Eigenvalues --- 0.33657 0.33663 0.33663 0.42330 0.42330 Eigenvalues --- 0.43430 0.46096 0.46512 0.46512 0.46512 RFO step: Lambda=-6.86730056D-04 EMin= 2.29135922D-02 Quartic linear search produced a step of -0.08050. Iteration 1 RMS(Cart)= 0.00727751 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.85D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.00887 0.00618 0.01405 0.02023 1.90996 R2 2.24160 0.00433 -0.00463 0.01995 0.01532 2.25692 R3 1.88973 0.00887 0.00618 0.01405 0.02023 1.90996 R4 2.24160 0.00433 -0.00463 0.01995 0.01532 2.25692 R5 1.88973 0.00887 0.00618 0.01405 0.02023 1.90996 R6 2.24160 0.00433 -0.00463 0.01995 0.01532 2.25692 R7 2.70063 0.00125 -0.00175 0.00548 0.00373 2.70437 R8 2.70063 0.00125 -0.00175 0.00548 0.00373 2.70437 R9 2.70063 0.00125 -0.00175 0.00548 0.00373 2.70437 R10 2.70063 0.00125 -0.00175 0.00548 0.00373 2.70437 R11 2.70063 0.00125 -0.00175 0.00548 0.00373 2.70437 R12 2.70063 0.00125 -0.00175 0.00548 0.00373 2.70437 A1 2.07052 -0.00014 0.00074 -0.00192 -0.00118 2.06934 A2 2.07052 -0.00014 0.00074 -0.00192 -0.00118 2.06934 A3 2.14215 0.00028 -0.00148 0.00383 0.00235 2.14450 A4 2.07052 -0.00014 0.00074 -0.00192 -0.00118 2.06934 A5 2.07052 -0.00014 0.00074 -0.00192 -0.00118 2.06934 A6 2.14215 0.00028 -0.00148 0.00383 0.00235 2.14450 A7 2.07052 -0.00014 0.00074 -0.00192 -0.00118 2.06934 A8 2.07052 -0.00014 0.00074 -0.00192 -0.00118 2.06934 A9 2.14215 0.00028 -0.00148 0.00383 0.00235 2.14450 A10 2.11827 0.00014 -0.00074 0.00192 0.00118 2.11945 A11 2.11827 0.00014 -0.00074 0.00192 0.00118 2.11945 A12 2.04664 -0.00028 0.00148 -0.00383 -0.00235 2.04429 A13 2.11827 0.00014 -0.00074 0.00192 0.00118 2.11945 A14 2.11827 0.00014 -0.00074 0.00192 0.00118 2.11945 A15 2.04664 -0.00028 0.00148 -0.00383 -0.00235 2.04429 A16 2.11827 0.00014 -0.00074 0.00192 0.00118 2.11945 A17 2.11827 0.00014 -0.00074 0.00192 0.00118 2.11945 A18 2.04664 -0.00028 0.00148 -0.00383 -0.00235 2.04429 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 0.008871 0.000450 NO RMS Force 0.002367 0.000300 NO Maximum Displacement 0.021997 0.001800 NO RMS Displacement 0.007277 0.001200 NO Predicted change in Energy=-3.874589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420654 0.000000 2 1 0 2.291199 1.322825 0.000000 3 1 0 2.096348 -1.210327 0.000000 4 1 0 0.000000 -2.645649 0.000000 5 1 0 -2.096348 -1.210327 0.000000 6 1 0 -2.291199 1.322825 0.000000 7 7 0 -1.221047 -0.704972 0.000000 8 7 0 0.000000 1.409944 0.000000 9 7 0 1.221047 -0.704972 0.000000 10 5 0 -1.256896 0.725669 0.000000 11 5 0 0.000000 -1.451339 0.000000 12 5 0 1.256896 0.725669 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540634 0.000000 3 H 4.192695 2.540634 0.000000 4 H 5.066303 4.582399 2.540634 0.000000 5 H 4.192695 5.066303 4.192695 2.540634 0.000000 6 H 2.540634 4.582399 5.066303 4.582399 2.540634 7 N 3.355666 4.055593 3.355666 2.292855 1.010710 8 N 1.010710 2.292855 3.355666 4.055593 3.355666 9 N 3.355666 2.292855 1.010710 2.292855 3.355666 10 B 2.110156 3.597996 3.871992 3.597996 2.110156 11 B 3.871992 3.597996 2.110156 1.194310 2.110156 12 B 2.110156 1.194310 2.110156 3.597996 3.871992 6 7 8 9 10 6 H 0.000000 7 N 2.292855 0.000000 8 N 2.292855 2.442095 0.000000 9 N 4.055593 2.442095 2.442095 0.000000 10 B 1.194310 1.431090 1.431090 2.861283 0.000000 11 B 3.597996 1.431090 2.861283 1.431090 2.513792 12 B 3.597996 2.861283 1.431090 1.431090 2.513792 11 12 11 B 0.000000 12 B 2.513792 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 -2.096348 -1.210327 0.000000 2 1 0 0.000000 -2.645649 0.000000 3 1 0 2.096348 -1.210327 0.000000 4 1 0 2.291199 1.322825 0.000000 5 1 0 0.000000 2.420654 0.000000 6 1 0 -2.291199 1.322825 0.000000 7 7 0 0.000000 1.409944 0.000000 8 7 0 -1.221047 -0.704972 0.000000 9 7 0 1.221047 -0.704972 0.000000 10 5 0 -1.256896 0.725669 0.000000 11 5 0 1.256896 0.725669 0.000000 12 5 0 0.000000 -1.451339 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654530 5.2654530 2.6327265 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 197.6844994583 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: "\\icnas2.cc.ic.ac.uk\jl10312\Desktop\3rdYearLab\JL_Borazine_Opt.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -242.684594607 A.U. after 10 cycles NFock= 10 Conv=0.32D-09 -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 -0.000893610 0.000000000 2 1 0.000317410 0.000183257 0.000000000 3 1 -0.000773889 0.000446805 0.000000000 4 1 0.000000000 -0.000366514 0.000000000 5 1 0.000773889 0.000446805 0.000000000 6 1 -0.000317410 0.000183257 0.000000000 7 7 -0.000391703 -0.000226150 0.000000000 8 7 0.000000000 0.000452300 0.000000000 9 7 0.000391703 -0.000226150 0.000000000 10 5 0.000610054 -0.000352215 0.000000000 11 5 0.000000000 0.000704430 0.000000000 12 5 -0.000610054 -0.000352215 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893610 RMS 0.000368970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893610 RMS 0.000262354 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= -3.59D-04 DEPred=-3.87D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 9.2270D-01 1.3635D-01 Trust test= 9.27D-01 RLast= 4.54D-02 DXMaxT set to 5.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02291 0.02291 0.02291 0.02291 0.02291 Eigenvalues --- 0.02291 0.02291 0.02291 0.02291 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21582 0.22000 0.22000 0.27764 0.33657 Eigenvalues --- 0.33657 0.33663 0.33663 0.42339 0.42339 Eigenvalues --- 0.46339 0.46512 0.46512 0.46512 0.49201 RFO step: Lambda=-5.42254057D-06 EMin= 2.29135922D-02 Quartic linear search produced a step of -0.05709. Iteration 1 RMS(Cart)= 0.00069601 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.02D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90996 -0.00089 -0.00115 -0.00066 -0.00182 1.90815 R2 2.25692 0.00037 -0.00087 0.00205 0.00118 2.25810 R3 1.90996 -0.00089 -0.00115 -0.00066 -0.00182 1.90815 R4 2.25692 0.00037 -0.00087 0.00205 0.00118 2.25810 R5 1.90996 -0.00089 -0.00115 -0.00066 -0.00182 1.90815 R6 2.25692 0.00037 -0.00087 0.00205 0.00118 2.25810 R7 2.70437 -0.00039 -0.00021 -0.00057 -0.00079 2.70358 R8 2.70437 -0.00039 -0.00021 -0.00057 -0.00079 2.70358 R9 2.70437 -0.00039 -0.00021 -0.00057 -0.00079 2.70358 R10 2.70437 -0.00039 -0.00021 -0.00057 -0.00079 2.70358 R11 2.70437 -0.00039 -0.00021 -0.00057 -0.00079 2.70358 R12 2.70437 -0.00039 -0.00021 -0.00057 -0.00079 2.70358 A1 2.06934 -0.00002 0.00007 -0.00013 -0.00006 2.06928 A2 2.06934 -0.00002 0.00007 -0.00013 -0.00006 2.06928 A3 2.14450 0.00004 -0.00013 0.00025 0.00012 2.14462 A4 2.06934 -0.00002 0.00007 -0.00013 -0.00006 2.06928 A5 2.06934 -0.00002 0.00007 -0.00013 -0.00006 2.06928 A6 2.14450 0.00004 -0.00013 0.00025 0.00012 2.14462 A7 2.06934 -0.00002 0.00007 -0.00013 -0.00006 2.06928 A8 2.06934 -0.00002 0.00007 -0.00013 -0.00006 2.06928 A9 2.14450 0.00004 -0.00013 0.00025 0.00012 2.14462 A10 2.11945 0.00002 -0.00007 0.00013 0.00006 2.11951 A11 2.11945 0.00002 -0.00007 0.00013 0.00006 2.11951 A12 2.04429 -0.00004 0.00013 -0.00025 -0.00012 2.04417 A13 2.11945 0.00002 -0.00007 0.00013 0.00006 2.11951 A14 2.11945 0.00002 -0.00007 0.00013 0.00006 2.11951 A15 2.04429 -0.00004 0.00013 -0.00025 -0.00012 2.04417 A16 2.11945 0.00002 -0.00007 0.00013 0.00006 2.11951 A17 2.11945 0.00002 -0.00007 0.00013 0.00006 2.11951 A18 2.04429 -0.00004 0.00013 -0.00025 -0.00012 2.04417 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 0.000262 0.000300 YES Maximum Displacement 0.002689 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-3.997825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419231 0.000000 2 1 0 2.291415 1.322949 0.000000 3 1 0 2.095115 -1.209615 0.000000 4 1 0 0.000000 -2.645898 0.000000 5 1 0 -2.095115 -1.209615 0.000000 6 1 0 -2.291415 1.322949 0.000000 7 7 0 -1.220647 -0.704741 0.000000 8 7 0 0.000000 1.409482 0.000000 9 7 0 1.220647 -0.704741 0.000000 10 5 0 -1.256571 0.725482 0.000000 11 5 0 0.000000 -1.450963 0.000000 12 5 0 1.256571 0.725482 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190230 2.540160 0.000000 4 H 5.065128 4.582829 2.540160 0.000000 5 H 4.190230 5.065128 4.190230 2.540160 0.000000 6 H 2.540160 4.582829 5.065128 4.582829 2.540160 7 N 3.353979 4.055380 3.353979 2.293048 1.009749 8 N 1.009749 2.293048 3.353979 4.055380 3.353979 9 N 3.353979 2.293048 1.009749 2.293048 3.353979 10 B 2.108970 3.597940 3.870194 3.597940 2.108970 11 B 3.870194 3.597940 2.108970 1.194935 2.108970 12 B 2.108970 1.194935 2.108970 3.597940 3.870194 6 7 8 9 10 6 H 0.000000 7 N 2.293048 0.000000 8 N 2.293048 2.441294 0.000000 9 N 4.055380 2.441294 2.441294 0.000000 10 B 1.194935 1.430674 1.430674 2.860445 0.000000 11 B 3.597940 1.430674 2.860445 1.430674 2.513142 12 B 3.597940 2.860445 1.430674 1.430674 2.513142 11 12 11 B 0.000000 12 B 2.513142 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 -2.095115 -1.209615 0.000000 2 1 0 0.000000 -2.645898 0.000000 3 1 0 2.095115 -1.209615 0.000000 4 1 0 2.291415 1.322949 0.000000 5 1 0 0.000000 2.419231 0.000000 6 1 0 -2.291415 1.322949 0.000000 7 7 0 0.000000 1.409482 0.000000 8 7 0 -1.220647 -0.704741 0.000000 9 7 0 1.220647 -0.704741 0.000000 10 5 0 -1.256571 0.725482 0.000000 11 5 0 1.256571 0.725482 0.000000 12 5 0 0.000000 -1.450963 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684056 5.2684056 2.6342028 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 197.7427397237 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: "\\icnas2.cc.ic.ac.uk\jl10312\Desktop\3rdYearLab\JL_Borazine_Opt.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684599015 A.U. after 7 cycles NFock= 7 Conv=0.99D-09 -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 -0.000032579 0.000000000 2 1 0.000072888 0.000042082 0.000000000 3 1 -0.000028214 0.000016290 0.000000000 4 1 0.000000000 -0.000084164 0.000000000 5 1 0.000028214 0.000016290 0.000000000 6 1 -0.000072888 0.000042082 0.000000000 7 7 -0.000009995 -0.000005771 0.000000000 8 7 0.000000000 0.000011541 0.000000000 9 7 0.000009995 -0.000005771 0.000000000 10 5 0.000170405 -0.000098383 0.000000000 11 5 0.000000000 0.000196766 0.000000000 12 5 -0.000170405 -0.000098383 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196766 RMS 0.000062580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084164 RMS 0.000032266 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= -4.41D-06 DEPred=-4.00D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-03 DXNew= 9.2270D-01 1.2698D-02 Trust test= 1.10D+00 RLast= 4.23D-03 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02291 0.02291 0.02291 0.02291 0.02291 Eigenvalues --- 0.02291 0.02291 0.02291 0.02291 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21792 0.22000 0.22000 0.25957 0.33657 Eigenvalues --- 0.33657 0.33663 0.33663 0.42337 0.42337 Eigenvalues --- 0.43436 0.46512 0.46512 0.46512 0.49715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.90697384D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10592 -0.10592 Iteration 1 RMS(Cart)= 0.00007372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.31D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90815 -0.00003 -0.00019 0.00010 -0.00009 1.90806 R2 2.25810 0.00008 0.00012 0.00020 0.00033 2.25842 R3 1.90815 -0.00003 -0.00019 0.00010 -0.00009 1.90806 R4 2.25810 0.00008 0.00012 0.00020 0.00033 2.25842 R5 1.90815 -0.00003 -0.00019 0.00010 -0.00009 1.90806 R6 2.25810 0.00008 0.00012 0.00020 0.00033 2.25842 R7 2.70358 -0.00007 -0.00008 -0.00008 -0.00016 2.70342 R8 2.70358 -0.00007 -0.00008 -0.00008 -0.00016 2.70342 R9 2.70358 -0.00007 -0.00008 -0.00008 -0.00016 2.70342 R10 2.70358 -0.00007 -0.00008 -0.00008 -0.00016 2.70342 R11 2.70358 -0.00007 -0.00008 -0.00008 -0.00016 2.70342 R12 2.70358 -0.00007 -0.00008 -0.00008 -0.00016 2.70342 A1 2.06928 0.00001 -0.00001 0.00006 0.00005 2.06934 A2 2.06928 0.00001 -0.00001 0.00006 0.00005 2.06934 A3 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14451 A4 2.06928 0.00001 -0.00001 0.00006 0.00005 2.06934 A5 2.06928 0.00001 -0.00001 0.00006 0.00005 2.06934 A6 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14451 A7 2.06928 0.00001 -0.00001 0.00006 0.00005 2.06934 A8 2.06928 0.00001 -0.00001 0.00006 0.00005 2.06934 A9 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14451 A10 2.11951 -0.00001 0.00001 -0.00006 -0.00005 2.11945 A11 2.11951 -0.00001 0.00001 -0.00006 -0.00005 2.11945 A12 2.04417 0.00002 -0.00001 0.00012 0.00011 2.04428 A13 2.11951 -0.00001 0.00001 -0.00006 -0.00005 2.11945 A14 2.11951 -0.00001 0.00001 -0.00006 -0.00005 2.11945 A15 2.04417 0.00002 -0.00001 0.00012 0.00011 2.04428 A16 2.11951 -0.00001 0.00001 -0.00006 -0.00005 2.11945 A17 2.11951 -0.00001 0.00001 -0.00006 -0.00005 2.11945 A18 2.04417 0.00002 -0.00001 0.00012 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 0.000084 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-8.887440D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,12) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,9) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,11) 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(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 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(5,7,10) 118.5612 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5612 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8777 -DE/DX = 0.0 ! ! A4 A(1,8,10) 118.5612 -DE/DX = 0.0 ! ! A5 A(1,8,12) 118.5612 -DE/DX = 0.0 ! ! A6 A(10,8,12) 122.8777 -DE/DX = 0.0 ! ! A7 A(3,9,11) 118.5612 -DE/DX = 0.0 ! ! A8 A(3,9,12) 118.5612 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8777 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4388 -DE/DX = 0.0 ! ! A11 A(6,10,8) 121.4388 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1223 -DE/DX = 0.0 ! ! A13 A(4,11,7) 121.4388 -DE/DX = 0.0 ! ! A14 A(4,11,9) 121.4388 -DE/DX = 0.0 ! ! A15 A(7,11,9) 117.1223 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.4388 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.4388 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1223 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,4) 0.0 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,4) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,8,10,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,10,6) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(1,8,12,2) 0.0 -DE/DX = 0.0 ! ! D14 D(1,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,9,11,4) 0.0 -DE/DX = 0.0 ! ! D18 D(3,9,11,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,4) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0 -DE/DX = 0.0 ! ! D21 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D22 D(3,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 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 2.419231 0.000000 2 1 0 2.291415 1.322949 0.000000 3 1 0 2.095115 -1.209615 0.000000 4 1 0 0.000000 -2.645898 0.000000 5 1 0 -2.095115 -1.209615 0.000000 6 1 0 -2.291415 1.322949 0.000000 7 7 0 -1.220647 -0.704741 0.000000 8 7 0 0.000000 1.409482 0.000000 9 7 0 1.220647 -0.704741 0.000000 10 5 0 -1.256571 0.725482 0.000000 11 5 0 0.000000 -1.450963 0.000000 12 5 0 1.256571 0.725482 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190230 2.540160 0.000000 4 H 5.065128 4.582829 2.540160 0.000000 5 H 4.190230 5.065128 4.190230 2.540160 0.000000 6 H 2.540160 4.582829 5.065128 4.582829 2.540160 7 N 3.353979 4.055380 3.353979 2.293048 1.009749 8 N 1.009749 2.293048 3.353979 4.055380 3.353979 9 N 3.353979 2.293048 1.009749 2.293048 3.353979 10 B 2.108970 3.597940 3.870194 3.597940 2.108970 11 B 3.870194 3.597940 2.108970 1.194935 2.108970 12 B 2.108970 1.194935 2.108970 3.597940 3.870194 6 7 8 9 10 6 H 0.000000 7 N 2.293048 0.000000 8 N 2.293048 2.441294 0.000000 9 N 4.055380 2.441294 2.441294 0.000000 10 B 1.194935 1.430674 1.430674 2.860445 0.000000 11 B 3.597940 1.430674 2.860445 1.430674 2.513142 12 B 3.597940 2.860445 1.430674 1.430674 2.513142 11 12 11 B 0.000000 12 B 2.513142 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 -2.095115 -1.209615 0.000000 2 1 0 0.000000 -2.645898 0.000000 3 1 0 2.095115 -1.209615 0.000000 4 1 0 2.291415 1.322949 0.000000 5 1 0 0.000000 2.419231 0.000000 6 1 0 -2.291415 1.322949 0.000000 7 7 0 0.000000 1.409482 0.000000 8 7 0 -1.220647 -0.704741 0.000000 9 7 0 1.220647 -0.704741 0.000000 10 5 0 -1.256571 0.725482 0.000000 11 5 0 1.256571 0.725482 0.000000 12 5 0 0.000000 -1.450963 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684056 5.2684056 2.6342028 ********************************************************************** 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 -14.31547 -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 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28696 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 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20958 1.20958 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 -- 1.80265 1.80265 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 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 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 3.11326 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62912 3.62912 Alpha virt. eigenvalues -- 4.02027 4.16618 4.16618 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455295 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779579 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455295 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779579 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455295 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779579 7 N 0.002242 -0.000062 0.002242 -0.037325 0.356186 -0.037325 8 N 0.356186 -0.037325 0.002242 -0.000062 0.002242 -0.037325 9 N 0.002242 -0.037325 0.356186 -0.037325 0.002242 -0.000062 10 B -0.030042 0.002907 0.000832 0.002907 -0.030042 0.383124 11 B 0.000832 0.002907 -0.030042 0.383124 -0.030042 0.002907 12 B -0.030042 0.383124 -0.030042 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.356186 0.002242 -0.030042 0.000832 -0.030042 2 H -0.000062 -0.037325 -0.037325 0.002907 0.002907 0.383124 3 H 0.002242 0.002242 0.356186 0.000832 -0.030042 -0.030042 4 H -0.037325 -0.000062 -0.037325 0.002907 0.383124 0.002907 5 H 0.356186 0.002242 0.002242 -0.030042 -0.030042 0.000832 6 H -0.037325 -0.037325 -0.000062 0.383124 0.002907 0.002907 7 N 6.335056 -0.026639 -0.026639 0.460177 0.460177 -0.017040 8 N -0.026639 6.335056 -0.026639 0.460177 -0.017040 0.460177 9 N -0.026639 -0.026639 6.335056 -0.017040 0.460177 0.460177 10 B 0.460177 0.460177 -0.017040 3.477662 -0.009026 -0.009026 11 B 0.460177 -0.017040 0.460177 -0.009026 3.477662 -0.009026 12 B -0.017040 0.460177 0.460177 -0.009026 -0.009026 3.477662 Mulliken charges: 1 1 H 0.250385 2 H -0.086726 3 H 0.250385 4 H -0.086726 5 H 0.250385 6 H -0.086726 7 N -0.471050 8 N -0.471050 9 N -0.471050 10 B 0.307390 11 B 0.307390 12 B 0.307390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220665 8 N -0.220665 9 N -0.220665 10 B 0.220665 11 B 0.220665 12 B 0.220665 Electronic spatial extent (au): = 476.2636 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= 1.1928 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3918 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3918 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8714 YYYY= -303.8714 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7559 YYZZ= -61.7559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977427397237D+02 E-N=-9.594876755597D+02 KE= 2.403795391240D+02 Symmetry A1 KE= 1.512549411404D+02 Symmetry A2 KE= 2.950881664393D+00 Symmetry B1 KE= 8.093661867993D+01 Symmetry B2 KE= 5.237097639209D+00 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|JL10312|1 1-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9||Borazine Optimisation||0,1|H,0.0000000044,2.419 2305484,0.|H,2.2914146534,1.3229488623,0.|H,2.0951151095,-1.2096152766 ,0.|H,-0.0000000049,-2.6458977302,0.|H,-2.095115114,-1.209615269,0.|H, -2.2914146486,1.3229488707,0.|N,-1.2206471189,-0.7047409387,0.|N,0.000 0000026,1.4094818848,0.|N,1.2206471163,-0.7047409432,0.|B,-1.256570966 2,0.7254815896,0.|B,-0.0000000027,-1.4509631717,0.|B,1.2565709688,0.72 5481585,0.||Version=EM64W-G09RevD.01|HF=-242.684599|RMSD=9.941e-010|RM SF=6.258e-005|Dipole=0.,0.,0.|Quadrupole=0.8868529,0.8868529,-1.773705 9,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 12:43:26 2015.