Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3488. 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 03-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2216\Year 2\2ndyearlab\BORAZINE_EGM_6-31G_REDO_SYM.c hk 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 opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 1.45078 0. H 0. 2.64597 0. B -1.25641 -0.72539 0. H -2.29147 -1.32298 0. B 1.25641 -0.72539 0. H 2.29147 -1.32298 0. N -1.2207 0.70477 0. H -2.09515 1.20964 0. N 0. -1.40955 0. H 0. -2.41928 0. N 1.2207 0.70477 0. H 2.09515 1.20964 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1952 estimate D2E/DX2 ! ! R2 R(1,7) 1.4306 estimate D2E/DX2 ! ! R3 R(1,11) 1.4306 estimate D2E/DX2 ! ! R4 R(3,4) 1.1952 estimate D2E/DX2 ! ! R5 R(3,7) 1.4306 estimate D2E/DX2 ! ! R6 R(3,9) 1.4306 estimate D2E/DX2 ! ! R7 R(5,6) 1.1952 estimate D2E/DX2 ! ! R8 R(5,9) 1.4306 estimate D2E/DX2 ! ! R9 R(5,11) 1.4306 estimate D2E/DX2 ! ! R10 R(7,8) 1.0097 estimate D2E/DX2 ! ! R11 R(9,10) 1.0097 estimate D2E/DX2 ! ! R12 R(11,12) 1.0097 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.4302 estimate D2E/DX2 ! ! A2 A(2,1,11) 121.4302 estimate D2E/DX2 ! ! A3 A(7,1,11) 117.1397 estimate D2E/DX2 ! ! A4 A(4,3,7) 121.4302 estimate D2E/DX2 ! ! A5 A(4,3,9) 121.4302 estimate D2E/DX2 ! ! A6 A(7,3,9) 117.1397 estimate D2E/DX2 ! ! A7 A(6,5,9) 121.4302 estimate D2E/DX2 ! ! A8 A(6,5,11) 121.4302 estimate D2E/DX2 ! ! A9 A(9,5,11) 117.1397 estimate D2E/DX2 ! ! A10 A(1,7,3) 122.8603 estimate D2E/DX2 ! ! A11 A(1,7,8) 118.5698 estimate D2E/DX2 ! ! A12 A(3,7,8) 118.5698 estimate D2E/DX2 ! ! A13 A(3,9,5) 122.8603 estimate D2E/DX2 ! ! A14 A(3,9,10) 118.5698 estimate D2E/DX2 ! ! A15 A(5,9,10) 118.5698 estimate D2E/DX2 ! ! A16 A(1,11,5) 122.8603 estimate D2E/DX2 ! ! A17 A(1,11,12) 118.5698 estimate D2E/DX2 ! ! A18 A(5,11,12) 118.5698 estimate D2E/DX2 ! ! D1 D(2,1,7,3) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D3 D(11,1,7,3) 0.0 estimate D2E/DX2 ! ! D4 D(11,1,7,8) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,11,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,11,12) 0.0 estimate D2E/DX2 ! ! D7 D(7,1,11,5) 0.0 estimate D2E/DX2 ! ! D8 D(7,1,11,12) 180.0 estimate D2E/DX2 ! ! D9 D(4,3,7,1) 180.0 estimate D2E/DX2 ! ! D10 D(4,3,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(9,3,7,1) 0.0 estimate D2E/DX2 ! ! D12 D(9,3,7,8) 180.0 estimate D2E/DX2 ! ! D13 D(4,3,9,5) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,9,10) 0.0 estimate D2E/DX2 ! ! D15 D(7,3,9,5) 0.0 estimate D2E/DX2 ! ! D16 D(7,3,9,10) 180.0 estimate D2E/DX2 ! ! D17 D(6,5,9,3) 180.0 estimate D2E/DX2 ! ! D18 D(6,5,9,10) 0.0 estimate D2E/DX2 ! ! D19 D(11,5,9,3) 0.0 estimate D2E/DX2 ! ! D20 D(11,5,9,10) 180.0 estimate D2E/DX2 ! ! D21 D(6,5,11,1) 180.0 estimate D2E/DX2 ! ! D22 D(6,5,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(9,5,11,1) 0.0 estimate D2E/DX2 ! ! D24 D(9,5,11,12) 180.0 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 5 0 0.000000 1.450777 0.000000 2 1 0 0.000000 2.645967 0.000000 3 5 0 -1.256410 -0.725388 0.000000 4 1 0 -2.291475 -1.322983 0.000000 5 5 0 1.256410 -0.725388 0.000000 6 1 0 2.291475 -1.322983 0.000000 7 7 0 -1.220704 0.704774 0.000000 8 1 0 -2.095155 1.209638 0.000000 9 7 0 0.000000 -1.409548 0.000000 10 1 0 0.000000 -2.419277 0.000000 11 7 0 1.220704 0.704774 0.000000 12 1 0 2.095155 1.209638 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195190 0.000000 3 B 2.512819 3.597861 0.000000 4 H 3.597861 4.582949 1.195190 0.000000 5 B 2.512819 3.597861 2.512819 3.597861 0.000000 6 H 3.597861 4.582949 3.597861 4.582949 1.195190 7 N 1.430608 2.293109 1.430608 2.293109 2.860324 8 H 2.108986 2.540219 2.108986 2.540219 3.870053 9 N 2.860325 4.055515 1.430608 2.293109 1.430608 10 H 3.870053 5.065243 2.108986 2.540219 2.108986 11 N 1.430608 2.293109 2.860324 4.055515 1.430608 12 H 2.108986 2.540219 3.870053 5.065243 2.108986 6 7 8 9 10 6 H 0.000000 7 N 4.055515 0.000000 8 H 5.065243 1.009729 0.000000 9 N 2.293109 2.441408 3.354074 0.000000 10 H 2.540219 3.354074 4.190310 1.009729 0.000000 11 N 2.293109 2.441408 3.354074 2.441408 3.354074 12 H 2.540219 3.354074 4.190310 3.354074 4.190310 11 12 11 N 0.000000 12 H 1.009729 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 5 0 1.256410 0.725388 0.000000 2 1 0 2.291475 1.322983 0.000000 3 5 0 -1.256410 0.725388 0.000000 4 1 0 -2.291475 1.322983 0.000000 5 5 0 0.000000 -1.450777 0.000000 6 1 0 0.000000 -2.645967 0.000000 7 7 0 0.000000 1.409548 0.000000 8 1 0 0.000000 2.419277 0.000000 9 7 0 -1.220704 -0.704774 0.000000 10 1 0 -2.095155 -1.209638 0.000000 11 7 0 1.220704 -0.704774 0.000000 12 1 0 2.095155 -1.209638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2686332 5.2686332 2.6343166 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 197.7459912175 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 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') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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) = -242.684599183 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31548 -14.31548 -14.31548 -6.74682 -6.74681 Alpha occ. eigenvalues -- -6.74681 -0.88855 -0.83516 -0.83516 -0.55138 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43406 -0.43406 -0.43202 Alpha occ. eigenvalues -- -0.38642 -0.36134 -0.31990 -0.31990 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08949 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16897 0.19641 0.19641 0.24255 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28690 0.34556 0.34556 Alpha virt. eigenvalues -- 0.42103 0.45508 0.45508 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55308 0.55308 0.63680 0.67015 Alpha virt. eigenvalues -- 0.76390 0.76390 0.79016 0.79016 0.83798 Alpha virt. eigenvalues -- 0.83798 0.87420 0.88031 0.88492 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02088 1.07208 1.07208 1.09346 Alpha virt. eigenvalues -- 1.11093 1.12890 1.20967 1.20967 1.24713 Alpha virt. eigenvalues -- 1.24713 1.30846 1.30846 1.31023 1.42168 Alpha virt. eigenvalues -- 1.42168 1.49845 1.66271 1.74476 1.74476 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84804 1.84804 1.91405 Alpha virt. eigenvalues -- 1.93273 1.93273 1.98902 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29925 2.32499 2.33069 2.33069 2.34713 Alpha virt. eigenvalues -- 2.34713 2.35661 2.37696 2.37696 2.44108 Alpha virt. eigenvalues -- 2.47256 2.49600 2.49600 2.59831 2.59831 Alpha virt. eigenvalues -- 2.71120 2.71120 2.73523 2.90031 2.90031 Alpha virt. eigenvalues -- 2.90120 3.11334 3.14792 3.14792 3.15214 Alpha virt. eigenvalues -- 3.44197 3.44197 3.56583 3.62920 3.62920 Alpha virt. eigenvalues -- 4.02039 4.16630 4.16630 4.31287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477707 0.383119 -0.009020 0.002909 -0.009020 0.002909 2 H 0.383119 0.779659 0.002909 -0.000098 0.002909 -0.000098 3 B -0.009020 0.002909 3.477707 0.383119 -0.009020 0.002909 4 H 0.002909 -0.000098 0.383119 0.779659 0.002909 -0.000098 5 B -0.009020 0.002909 -0.009020 0.002909 3.477707 0.383119 6 H 0.002909 -0.000098 0.002909 -0.000098 0.383119 0.779659 7 N 0.460177 -0.037333 0.460177 -0.037333 -0.017049 -0.000062 8 H -0.030042 -0.003444 -0.030042 -0.003444 0.000832 0.000008 9 N -0.017049 -0.000062 0.460177 -0.037333 0.460177 -0.037333 10 H 0.000832 0.000008 -0.030042 -0.003444 -0.030042 -0.003444 11 N 0.460177 -0.037333 -0.017049 -0.000062 0.460177 -0.037333 12 H -0.030042 -0.003444 0.000832 0.000008 -0.030042 -0.003444 7 8 9 10 11 12 1 B 0.460177 -0.030042 -0.017049 0.000832 0.460177 -0.030042 2 H -0.037333 -0.003444 -0.000062 0.000008 -0.037333 -0.003444 3 B 0.460177 -0.030042 0.460177 -0.030042 -0.017049 0.000832 4 H -0.037333 -0.003444 -0.037333 -0.003444 -0.000062 0.000008 5 B -0.017049 0.000832 0.460177 -0.030042 0.460177 -0.030042 6 H -0.000062 0.000008 -0.037333 -0.003444 -0.037333 -0.003444 7 N 6.334909 0.356215 -0.026603 0.002240 -0.026603 0.002240 8 H 0.356215 0.455226 0.002240 -0.000107 0.002240 -0.000107 9 N -0.026603 0.002240 6.334909 0.356215 -0.026603 0.002240 10 H 0.002240 -0.000107 0.356215 0.455226 0.002240 -0.000107 11 N -0.026603 0.002240 -0.026603 0.002240 6.334909 0.356215 12 H 0.002240 -0.000107 0.002240 -0.000107 0.356215 0.455226 Mulliken charges: 1 1 B 0.307342 2 H -0.086791 3 B 0.307342 4 H -0.086791 5 B 0.307342 6 H -0.086791 7 N -0.470976 8 H 0.250425 9 N -0.470976 10 H 0.250425 11 N -0.470976 12 H 0.250425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220551 3 B 0.220551 5 B 0.220551 7 N -0.220551 9 N -0.220551 11 N -0.220551 Electronic spatial extent (au): = 476.2596 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= -33.2464 YY= -33.2464 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1918 YY= 1.1918 ZZ= -2.3836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.4022 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.4022 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8845 YYYY= -303.8845 ZZZZ= -36.6059 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2948 XXZZ= -61.7574 YYZZ= -61.7574 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977459912175D+02 E-N=-9.594934442471D+02 KE= 2.403795867342D+02 Symmetry A1 KE= 1.512547679850D+02 Symmetry A2 KE= 2.950936154435D+00 Symmetry B1 KE= 8.093671435449D+01 Symmetry B2 KE= 5.237168240177D+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 5 0.000000000 0.000045886 0.000000000 2 1 0.000000000 -0.000026007 0.000000000 3 5 -0.000039738 -0.000022943 0.000000000 4 1 0.000022523 0.000013004 0.000000000 5 5 0.000039738 -0.000022943 0.000000000 6 1 -0.000022523 0.000013004 0.000000000 7 7 0.000038134 -0.000022017 0.000000000 8 1 0.000021995 -0.000012699 0.000000000 9 7 0.000000000 0.000044033 0.000000000 10 1 0.000000000 0.000025397 0.000000000 11 7 -0.000038134 -0.000022017 0.000000000 12 1 -0.000021995 -0.000012699 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045886 RMS 0.000021146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026007 RMS 0.000015243 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01816 0.01816 0.01816 0.01816 0.01816 Eigenvalues --- 0.01816 0.01816 0.01816 0.01816 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25020 0.25020 Eigenvalues --- 0.25020 0.37682 0.37682 0.40902 0.40902 Eigenvalues --- 0.40902 0.40902 0.46018 0.46018 0.46018 RFO step: Lambda=-4.39919271D-08 EMin= 1.81619711D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.00D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25858 -0.00003 0.00000 -0.00010 -0.00010 2.25848 R2 2.70346 -0.00002 0.00000 -0.00006 -0.00006 2.70340 R3 2.70346 -0.00002 0.00000 -0.00006 -0.00006 2.70340 R4 2.25858 -0.00003 0.00000 -0.00010 -0.00010 2.25848 R5 2.70346 -0.00002 0.00000 -0.00006 -0.00006 2.70340 R6 2.70346 -0.00002 0.00000 -0.00006 -0.00006 2.70340 R7 2.25858 -0.00003 0.00000 -0.00010 -0.00010 2.25848 R8 2.70346 -0.00002 0.00000 -0.00006 -0.00006 2.70340 R9 2.70346 -0.00002 0.00000 -0.00006 -0.00006 2.70340 R10 1.90811 -0.00003 0.00000 -0.00006 -0.00006 1.90806 R11 1.90811 -0.00003 0.00000 -0.00006 -0.00006 1.90806 R12 1.90811 -0.00003 0.00000 -0.00006 -0.00006 1.90806 A1 2.11936 0.00001 0.00000 0.00005 0.00005 2.11941 A2 2.11936 0.00001 0.00000 0.00005 0.00005 2.11941 A3 2.04447 -0.00002 0.00000 -0.00011 -0.00011 2.04437 A4 2.11936 0.00001 0.00000 0.00005 0.00005 2.11941 A5 2.11936 0.00001 0.00000 0.00005 0.00005 2.11941 A6 2.04447 -0.00002 0.00000 -0.00011 -0.00011 2.04437 A7 2.11936 0.00001 0.00000 0.00005 0.00005 2.11941 A8 2.11936 0.00001 0.00000 0.00005 0.00005 2.11941 A9 2.04447 -0.00002 0.00000 -0.00011 -0.00011 2.04437 A10 2.14432 0.00002 0.00000 0.00011 0.00011 2.14442 A11 2.06943 -0.00001 0.00000 -0.00005 -0.00005 2.06938 A12 2.06943 -0.00001 0.00000 -0.00005 -0.00005 2.06938 A13 2.14432 0.00002 0.00000 0.00011 0.00011 2.14442 A14 2.06943 -0.00001 0.00000 -0.00005 -0.00005 2.06938 A15 2.06943 -0.00001 0.00000 -0.00005 -0.00005 2.06938 A16 2.14432 0.00002 0.00000 0.00011 0.00011 2.14442 A17 2.06943 -0.00001 0.00000 -0.00005 -0.00005 2.06938 A18 2.06943 -0.00001 0.00000 -0.00005 -0.00005 2.06938 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.199596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1952 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4306 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4306 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1952 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4306 -DE/DX = 0.0 ! ! R6 R(3,9) 1.4306 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1952 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4306 -DE/DX = 0.0 ! ! R9 R(5,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0097 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0097 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0097 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4302 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.4302 -DE/DX = 0.0 ! ! A3 A(7,1,11) 117.1397 -DE/DX = 0.0 ! ! A4 A(4,3,7) 121.4302 -DE/DX = 0.0 ! ! A5 A(4,3,9) 121.4302 -DE/DX = 0.0 ! ! A6 A(7,3,9) 117.1397 -DE/DX = 0.0 ! ! A7 A(6,5,9) 121.4302 -DE/DX = 0.0 ! ! A8 A(6,5,11) 121.4302 -DE/DX = 0.0 ! ! A9 A(9,5,11) 117.1397 -DE/DX = 0.0 ! ! A10 A(1,7,3) 122.8603 -DE/DX = 0.0 ! ! A11 A(1,7,8) 118.5698 -DE/DX = 0.0 ! ! A12 A(3,7,8) 118.5698 -DE/DX = 0.0 ! ! A13 A(3,9,5) 122.8603 -DE/DX = 0.0 ! ! A14 A(3,9,10) 118.5698 -DE/DX = 0.0 ! ! A15 A(5,9,10) 118.5698 -DE/DX = 0.0 ! ! A16 A(1,11,5) 122.8603 -DE/DX = 0.0 ! ! A17 A(1,11,12) 118.5698 -DE/DX = 0.0 ! ! A18 A(5,11,12) 118.5698 -DE/DX = 0.0 ! ! D1 D(2,1,7,3) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,7,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,7,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 0.0 -DE/DX = 0.0 ! ! D7 D(7,1,11,5) 0.0 -DE/DX = 0.0 ! ! D8 D(7,1,11,12) 180.0 -DE/DX = 0.0 ! ! D9 D(4,3,7,1) 180.0 -DE/DX = 0.0 ! ! D10 D(4,3,7,8) 0.0 -DE/DX = 0.0 ! ! D11 D(9,3,7,1) 0.0 -DE/DX = 0.0 ! ! D12 D(9,3,7,8) 180.0 -DE/DX = 0.0 ! ! D13 D(4,3,9,5) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,9,10) 0.0 -DE/DX = 0.0 ! ! D15 D(7,3,9,5) 0.0 -DE/DX = 0.0 ! ! D16 D(7,3,9,10) 180.0 -DE/DX = 0.0 ! ! D17 D(6,5,9,3) 180.0 -DE/DX = 0.0 ! ! D18 D(6,5,9,10) 0.0 -DE/DX = 0.0 ! ! D19 D(11,5,9,3) 0.0 -DE/DX = 0.0 ! ! D20 D(11,5,9,10) 180.0 -DE/DX = 0.0 ! ! D21 D(6,5,11,1) 180.0 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(9,5,11,1) 0.0 -DE/DX = 0.0 ! ! D24 D(9,5,11,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 1.450777 0.000000 2 1 0 0.000000 2.645967 0.000000 3 5 0 -1.256410 -0.725388 0.000000 4 1 0 -2.291475 -1.322983 0.000000 5 5 0 1.256410 -0.725388 0.000000 6 1 0 2.291475 -1.322983 0.000000 7 7 0 -1.220704 0.704774 0.000000 8 1 0 -2.095155 1.209638 0.000000 9 7 0 0.000000 -1.409548 0.000000 10 1 0 0.000000 -2.419277 0.000000 11 7 0 1.220704 0.704774 0.000000 12 1 0 2.095155 1.209638 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195190 0.000000 3 B 2.512819 3.597861 0.000000 4 H 3.597861 4.582949 1.195190 0.000000 5 B 2.512819 3.597861 2.512819 3.597861 0.000000 6 H 3.597861 4.582949 3.597861 4.582949 1.195190 7 N 1.430608 2.293109 1.430608 2.293109 2.860325 8 H 2.108986 2.540219 2.108986 2.540219 3.870053 9 N 2.860325 4.055515 1.430608 2.293109 1.430608 10 H 3.870053 5.065243 2.108986 2.540219 2.108986 11 N 1.430608 2.293109 2.860325 4.055515 1.430608 12 H 2.108986 2.540219 3.870053 5.065243 2.108986 6 7 8 9 10 6 H 0.000000 7 N 4.055515 0.000000 8 H 5.065243 1.009729 0.000000 9 N 2.293109 2.441408 3.354074 0.000000 10 H 2.540219 3.354074 4.190310 1.009729 0.000000 11 N 2.293109 2.441408 3.354074 2.441408 3.354074 12 H 2.540219 3.354074 4.190310 3.354074 4.190310 11 12 11 N 0.000000 12 H 1.009729 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 5 0 1.256410 0.725388 0.000000 2 1 0 2.291475 1.322983 0.000000 3 5 0 -1.256410 0.725388 0.000000 4 1 0 -2.291475 1.322983 0.000000 5 5 0 0.000000 -1.450777 0.000000 6 1 0 0.000000 -2.645967 0.000000 7 7 0 0.000000 1.409548 0.000000 8 1 0 0.000000 2.419277 0.000000 9 7 0 -1.220704 -0.704774 0.000000 10 1 0 -2.095155 -1.209638 0.000000 11 7 0 1.220704 -0.704774 0.000000 12 1 0 2.095155 -1.209638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2686332 5.2686332 2.6343166 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|EM2216|03 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||borazine opt||0,1|B,0.0000000015,1.45077681,0.|H,0.0000000028 ,2.64596689,0.|B,-1.2564095757,-0.7253884076,0.|H,-2.291474548,-1.3229 834465,0.|B,1.2564095742,-0.7253884103,0.|H,2.2914745452,-1.3229834514 ,0.|N,-1.2207041076,0.7047738442,0.|H,-2.0951549479,1.2096382736,0.|N, -0.0000000015,-1.4095476937,0.|H,-0.0000000026,-2.4192765505,0.|N,1.22 07041091,0.7047738416,0.|H,2.0951549505,1.2096382691,0.||Version=EM64W -G09RevD.01|State=1-A1'|HF=-242.6845992|RMSD=3.588e-009|RMSF=2.115e-00 5|Dipole=0.,0.,0.|Quadrupole=0.8860631,0.8860631,-1.7721262,0.,0.,0.|P G=D03H [3C2(H1B1.N1H1)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:35:24 2018.