Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1128. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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=\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\Freq\EL C_BORAZINE_FREQ_631GDP_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=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; ------------- freq borazine ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.41916 0. H 2.29145 1.32297 0. H 2.09506 -1.20958 0. H 0. -2.64593 0. H -2.09506 -1.20958 0. H -2.29145 1.32297 0. B -1.25643 0.7254 0. B 1.25643 0.7254 0. B 0. -1.45081 0. N 0. 1.40946 0. N -1.22063 -0.70473 0. N 1.22063 -0.70473 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0097 estimate D2E/DX2 ! ! R2 R(2,8) 1.1951 estimate D2E/DX2 ! ! R3 R(3,12) 1.0097 estimate D2E/DX2 ! ! R4 R(4,9) 1.1951 estimate D2E/DX2 ! ! R5 R(5,11) 1.0097 estimate D2E/DX2 ! ! R6 R(6,7) 1.1951 estimate D2E/DX2 ! ! R7 R(7,10) 1.4306 estimate D2E/DX2 ! ! R8 R(7,11) 1.4306 estimate D2E/DX2 ! ! R9 R(8,10) 1.4306 estimate D2E/DX2 ! ! R10 R(8,12) 1.4306 estimate D2E/DX2 ! ! R11 R(9,11) 1.4306 estimate D2E/DX2 ! ! R12 R(9,12) 1.4306 estimate D2E/DX2 ! ! A1 A(6,7,10) 121.4342 estimate D2E/DX2 ! ! A2 A(6,7,11) 121.4342 estimate D2E/DX2 ! ! A3 A(10,7,11) 117.1315 estimate D2E/DX2 ! ! A4 A(2,8,10) 121.4342 estimate D2E/DX2 ! ! A5 A(2,8,12) 121.4342 estimate D2E/DX2 ! ! A6 A(10,8,12) 117.1315 estimate D2E/DX2 ! ! A7 A(4,9,11) 121.4342 estimate D2E/DX2 ! ! A8 A(4,9,12) 121.4342 estimate D2E/DX2 ! ! A9 A(11,9,12) 117.1315 estimate D2E/DX2 ! ! A10 A(1,10,7) 118.5658 estimate D2E/DX2 ! ! A11 A(1,10,8) 118.5658 estimate D2E/DX2 ! ! A12 A(7,10,8) 122.8685 estimate D2E/DX2 ! ! A13 A(5,11,7) 118.5658 estimate D2E/DX2 ! ! A14 A(5,11,9) 118.5658 estimate D2E/DX2 ! ! A15 A(7,11,9) 122.8685 estimate D2E/DX2 ! ! A16 A(3,12,8) 118.5658 estimate D2E/DX2 ! ! A17 A(3,12,9) 118.5658 estimate D2E/DX2 ! ! A18 A(8,12,9) 122.8685 estimate D2E/DX2 ! ! D1 D(6,7,10,1) 0.0 estimate D2E/DX2 ! ! D2 D(6,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,1) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(6,7,11,5) 0.0 estimate D2E/DX2 ! ! D6 D(6,7,11,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,5) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.0 estimate D2E/DX2 ! ! D9 D(2,8,10,1) 0.0 estimate D2E/DX2 ! ! D10 D(2,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,10,1) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,8,12,3) 0.0 estimate D2E/DX2 ! ! D14 D(2,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,12,3) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,9,11,5) 0.0 estimate D2E/DX2 ! ! D18 D(4,9,11,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,5) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0 estimate D2E/DX2 ! ! D21 D(4,9,12,3) 0.0 estimate D2E/DX2 ! ! D22 D(4,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,3) 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 2.419164 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095057 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095057 -1.209582 0.000000 6 1 0 -2.291447 1.322967 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 5 0 1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 -1.220627 -0.704729 0.000000 12 7 0 1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540152 0.000000 3 H 4.190115 2.540152 0.000000 4 H 5.065098 4.582893 2.540152 0.000000 5 H 4.190115 5.065098 4.190115 2.540152 0.000000 6 H 2.540152 4.582893 5.065098 4.582893 2.540152 7 B 2.108899 3.597852 3.869969 3.597852 2.108899 8 B 2.108899 1.195130 2.108899 3.597852 3.869969 9 B 3.869969 3.597852 2.108899 1.195130 2.108899 10 N 1.009705 2.293078 3.353899 4.055393 3.353899 11 N 3.353899 4.055393 3.353899 2.293078 1.009705 12 N 3.353899 2.293078 1.009705 2.293078 3.353899 6 7 8 9 10 6 H 0.000000 7 B 1.195130 0.000000 8 B 3.597852 2.512868 0.000000 9 B 3.597852 2.512868 2.512868 0.000000 10 N 2.293078 1.430580 1.430580 2.860264 0.000000 11 N 2.293078 1.430580 2.860264 1.430580 2.441254 12 N 4.055393 2.860264 1.430580 1.430580 2.441254 11 12 11 N 0.000000 12 N 2.441254 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 0.000000 2.419164 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095057 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095057 -1.209582 0.000000 6 1 0 -2.291447 1.322967 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 5 0 1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 -1.220627 -0.704729 0.000000 12 7 0 1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689074 5.2689074 2.6344537 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 197.7511965168 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=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) = -242.684599188 A.U. after 12 cycles NFock= 12 Conv=0.65D-09 -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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12895 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30852 1.30852 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84802 1.91405 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14802 3.14802 3.15224 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16629 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455252 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779631 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455252 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779631 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455252 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779631 7 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383122 8 B -0.030045 0.383122 -0.030045 0.002909 0.000833 0.002909 9 B 0.000833 0.002909 -0.030045 0.383122 -0.030045 0.002909 10 N 0.356215 -0.037329 0.002242 -0.000062 0.002242 -0.037329 11 N 0.002242 -0.000062 0.002242 -0.037329 0.356215 -0.037329 12 N 0.002242 -0.037329 0.356215 -0.037329 0.002242 -0.000062 7 8 9 10 11 12 1 H -0.030045 -0.030045 0.000833 0.356215 0.002242 0.002242 2 H 0.002909 0.383122 0.002909 -0.037329 -0.000062 -0.037329 3 H 0.000833 -0.030045 -0.030045 0.002242 0.002242 0.356215 4 H 0.002909 0.002909 0.383122 -0.000062 -0.037329 -0.037329 5 H -0.030045 0.000833 -0.030045 0.002242 0.356215 0.002242 6 H 0.383122 0.002909 0.002909 -0.037329 -0.037329 -0.000062 7 B 3.477725 -0.009024 -0.009024 0.460196 0.460196 -0.017051 8 B -0.009024 3.477725 -0.009024 0.460196 -0.017051 0.460196 9 B -0.009024 -0.009024 3.477725 -0.017051 0.460196 0.460196 10 N 0.460196 0.460196 -0.017051 6.334859 -0.026621 -0.026621 11 N 0.460196 -0.017051 0.460196 -0.026621 6.334859 -0.026621 12 N -0.017051 0.460196 0.460196 -0.026621 -0.026621 6.334859 Mulliken charges: 1 1 H 0.250406 2 H -0.086770 3 H 0.250406 4 H -0.086770 5 H 0.250406 6 H -0.086770 7 B 0.307300 8 B 0.307300 9 B 0.307300 10 N -0.470935 11 N -0.470935 12 N -0.470935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220529 8 B 0.220529 9 B 0.220529 10 N -0.220529 11 N -0.220529 12 N -0.220529 Electronic spatial extent (au): = 476.2362 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= -33.2458 YY= -33.2458 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1918 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3981 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3981 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8708 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7536 YYZZ= -61.7536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977511965168D+02 E-N=-9.595045956276D+02 KE= 2.403802986129D+02 Symmetry A1 KE= 1.512551548884D+02 Symmetry A2 KE= 2.950933555130D+00 Symmetry B1 KE= 8.093704632899D+01 Symmetry B2 KE= 5.237163840370D+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 0.000000833 0.000000000 2 1 -0.000000432 -0.000000250 0.000000000 3 1 0.000000721 -0.000000416 0.000000000 4 1 0.000000000 0.000000499 0.000000000 5 1 -0.000000721 -0.000000416 0.000000000 6 1 0.000000432 -0.000000250 0.000000000 7 5 -0.000000006 0.000000003 0.000000000 8 5 0.000000006 0.000000003 0.000000000 9 5 0.000000000 -0.000000007 0.000000000 10 7 0.000000000 0.000001350 0.000000000 11 7 -0.000001169 -0.000000675 0.000000000 12 7 0.000001169 -0.000000675 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001350 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000833 RMS 0.000000462 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 --- 0.01817 0.01817 0.01817 0.01817 0.01817 Eigenvalues --- 0.01817 0.01817 0.01817 0.01817 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25024 0.25024 Eigenvalues --- 0.25024 0.37685 0.37685 0.40906 0.40906 Eigenvalues --- 0.40906 0.40906 0.46022 0.46022 0.46022 RFO step: Lambda= 0.00000000D+00 EMin= 1.81656443D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.65D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R2 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R3 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R6 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R7 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R8 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R9 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R10 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R11 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R12 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 A1 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A2 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A3 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A4 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A5 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A6 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A7 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A8 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A9 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A10 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A11 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A12 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A13 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A14 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A15 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A16 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A17 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A18 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 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 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.919962D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,8) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,12) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,9) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,11) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(6,7,10) 121.4342 -DE/DX = 0.0 ! ! A2 A(6,7,11) 121.4342 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1315 -DE/DX = 0.0 ! ! A4 A(2,8,10) 121.4342 -DE/DX = 0.0 ! ! A5 A(2,8,12) 121.4342 -DE/DX = 0.0 ! ! A6 A(10,8,12) 117.1315 -DE/DX = 0.0 ! ! A7 A(4,9,11) 121.4342 -DE/DX = 0.0 ! ! A8 A(4,9,12) 121.4342 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1315 -DE/DX = 0.0 ! ! A10 A(1,10,7) 118.5658 -DE/DX = 0.0 ! ! A11 A(1,10,8) 118.5658 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8685 -DE/DX = 0.0 ! ! A13 A(5,11,7) 118.5658 -DE/DX = 0.0 ! ! A14 A(5,11,9) 118.5658 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8685 -DE/DX = 0.0 ! ! A16 A(3,12,8) 118.5658 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.5658 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8685 -DE/DX = 0.0 ! ! D1 D(6,7,10,1) 0.0 -DE/DX = 0.0 ! ! D2 D(6,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,1) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(6,7,11,5) 0.0 -DE/DX = 0.0 ! ! D6 D(6,7,11,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,5) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0 -DE/DX = 0.0 ! ! D9 D(2,8,10,1) 0.0 -DE/DX = 0.0 ! ! D10 D(2,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,10,1) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,8,12,3) 0.0 -DE/DX = 0.0 ! ! D14 D(2,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,12,3) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,9,11,5) 0.0 -DE/DX = 0.0 ! ! D18 D(4,9,11,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,5) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0 -DE/DX = 0.0 ! ! D21 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D22 D(4,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,3) 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 2.419164 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095057 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095057 -1.209582 0.000000 6 1 0 -2.291447 1.322967 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 5 0 1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 -1.220627 -0.704729 0.000000 12 7 0 1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540152 0.000000 3 H 4.190115 2.540152 0.000000 4 H 5.065098 4.582893 2.540152 0.000000 5 H 4.190115 5.065098 4.190115 2.540152 0.000000 6 H 2.540152 4.582893 5.065098 4.582893 2.540152 7 B 2.108899 3.597852 3.869969 3.597852 2.108899 8 B 2.108899 1.195130 2.108899 3.597852 3.869969 9 B 3.869969 3.597852 2.108899 1.195130 2.108899 10 N 1.009705 2.293078 3.353899 4.055393 3.353899 11 N 3.353899 4.055393 3.353899 2.293078 1.009705 12 N 3.353899 2.293078 1.009705 2.293078 3.353899 6 7 8 9 10 6 H 0.000000 7 B 1.195130 0.000000 8 B 3.597852 2.512868 0.000000 9 B 3.597852 2.512868 2.512868 0.000000 10 N 2.293078 1.430580 1.430580 2.860264 0.000000 11 N 2.293078 1.430580 2.860264 1.430580 2.441254 12 N 4.055393 2.860264 1.430580 1.430580 2.441254 11 12 11 N 0.000000 12 N 2.441254 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 0.000000 2.419164 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095057 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095057 -1.209582 0.000000 6 1 0 -2.291447 1.322967 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 5 0 1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 -1.220627 -0.704729 0.000000 12 7 0 1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689074 5.2689074 2.6344537 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|EL1612|11 -Mar-2015|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||freq borazine||0,1|H,-0.0000000003,2.419163 74,0.|H,2.2914466492,1.3229673413,0.|H,2.0950572539,-1.2095818679,0.|H ,0.0000000003,-2.6459346785,0.|H,-2.0950572536,-1.2095818685,0.|H,-2.2 914466496,1.3229673408,0.|B,-1.2564341014,0.7254025676,0.|B,1.25643410 12,0.7254025679,0.|B,0.0000000002,-1.450805132,0.|N,-0.0000000002,1.40 945874,0.|N,-1.2206270733,-0.7047293684,0.|N,1.2206270735,-0.704729368 1,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845992|RMSD=6.511e -010|RMSF=4.800e-007|Dipole=0.,0.,0.|Quadrupole=0.8861015,0.8861015,-1 .7722029,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 13:26:23 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\Freq\ELC_BORAZINE_FREQ_631GDP_1.chk" ------------- freq borazine ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.0000000003,2.41916374,0. H,0,2.2914466492,1.3229673413,0. H,0,2.0950572539,-1.2095818679,0. H,0,0.0000000003,-2.6459346785,0. H,0,-2.0950572536,-1.2095818685,0. H,0,-2.2914466496,1.3229673408,0. B,0,-1.2564341014,0.7254025676,0. B,0,1.2564341012,0.7254025679,0. B,0,0.0000000002,-1.450805132,0. N,0,-0.0000000002,1.40945874,0. N,0,-1.2206270733,-0.7047293684,0. N,0,1.2206270735,-0.7047293681,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0097 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.1951 calculate D2E/DX2 analytically ! ! R3 R(3,12) 1.0097 calculate D2E/DX2 analytically ! ! R4 R(4,9) 1.1951 calculate D2E/DX2 analytically ! ! R5 R(5,11) 1.0097 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1951 calculate D2E/DX2 analytically ! ! R7 R(7,10) 1.4306 calculate D2E/DX2 analytically ! ! R8 R(7,11) 1.4306 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.4306 calculate D2E/DX2 analytically ! ! R10 R(8,12) 1.4306 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4306 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4306 calculate D2E/DX2 analytically ! ! A1 A(6,7,10) 121.4342 calculate D2E/DX2 analytically ! ! A2 A(6,7,11) 121.4342 calculate D2E/DX2 analytically ! ! A3 A(10,7,11) 117.1315 calculate D2E/DX2 analytically ! ! A4 A(2,8,10) 121.4342 calculate D2E/DX2 analytically ! ! A5 A(2,8,12) 121.4342 calculate D2E/DX2 analytically ! ! A6 A(10,8,12) 117.1315 calculate D2E/DX2 analytically ! ! A7 A(4,9,11) 121.4342 calculate D2E/DX2 analytically ! ! A8 A(4,9,12) 121.4342 calculate D2E/DX2 analytically ! ! A9 A(11,9,12) 117.1315 calculate D2E/DX2 analytically ! ! A10 A(1,10,7) 118.5658 calculate D2E/DX2 analytically ! ! A11 A(1,10,8) 118.5658 calculate D2E/DX2 analytically ! ! A12 A(7,10,8) 122.8685 calculate D2E/DX2 analytically ! ! A13 A(5,11,7) 118.5658 calculate D2E/DX2 analytically ! ! A14 A(5,11,9) 118.5658 calculate D2E/DX2 analytically ! ! A15 A(7,11,9) 122.8685 calculate D2E/DX2 analytically ! ! A16 A(3,12,8) 118.5658 calculate D2E/DX2 analytically ! ! A17 A(3,12,9) 118.5658 calculate D2E/DX2 analytically ! ! A18 A(8,12,9) 122.8685 calculate D2E/DX2 analytically ! ! D1 D(6,7,10,1) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,7,10,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,7,10,1) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,7,10,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(6,7,11,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,7,11,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,7,11,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(10,7,11,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,8,10,1) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,8,10,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,8,10,1) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,8,10,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,8,12,3) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,8,12,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,8,12,3) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,8,12,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,9,11,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,9,11,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,9,11,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,9,11,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,9,12,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,12,3) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419164 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095057 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095057 -1.209582 0.000000 6 1 0 -2.291447 1.322967 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 5 0 1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 -1.220627 -0.704729 0.000000 12 7 0 1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540152 0.000000 3 H 4.190115 2.540152 0.000000 4 H 5.065098 4.582893 2.540152 0.000000 5 H 4.190115 5.065098 4.190115 2.540152 0.000000 6 H 2.540152 4.582893 5.065098 4.582893 2.540152 7 B 2.108899 3.597852 3.869969 3.597852 2.108899 8 B 2.108899 1.195130 2.108899 3.597852 3.869969 9 B 3.869969 3.597852 2.108899 1.195130 2.108899 10 N 1.009705 2.293078 3.353899 4.055393 3.353899 11 N 3.353899 4.055393 3.353899 2.293078 1.009705 12 N 3.353899 2.293078 1.009705 2.293078 3.353899 6 7 8 9 10 6 H 0.000000 7 B 1.195130 0.000000 8 B 3.597852 2.512868 0.000000 9 B 3.597852 2.512868 2.512868 0.000000 10 N 2.293078 1.430580 1.430580 2.860264 0.000000 11 N 2.293078 1.430580 2.860264 1.430580 2.441254 12 N 4.055393 2.860264 1.430580 1.430580 2.441254 11 12 11 N 0.000000 12 N 2.441254 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 0.000000 2.419164 0.000000 2 1 0 2.291447 1.322967 0.000000 3 1 0 2.095057 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 -2.095057 -1.209582 0.000000 6 1 0 -2.291447 1.322967 0.000000 7 5 0 -1.256434 0.725403 0.000000 8 5 0 1.256434 0.725403 0.000000 9 5 0 0.000000 -1.450805 0.000000 10 7 0 0.000000 1.409459 0.000000 11 7 0 -1.220627 -0.704729 0.000000 12 7 0 1.220627 -0.704729 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689074 5.2689074 2.6344537 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 197.7511965168 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\Freq\ELC_BORAZINE_FREQ_631GDP_1.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 (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') 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) = -242.684599188 A.U. after 1 cycles NFock= 1 Conv=0.10D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33414918. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.30D+00 6.92D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.78D-01 9.84D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 3.35D-03 1.28D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 4.38D-05 1.52D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 2.29D-07 7.94D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.82D-10 2.68D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 7.72D-13 1.55D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 1.41D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.50D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88030 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12895 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30852 1.30852 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84802 1.91405 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14802 3.14802 3.15224 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16629 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455252 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779631 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455252 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779631 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455252 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779631 7 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383122 8 B -0.030045 0.383122 -0.030045 0.002909 0.000833 0.002909 9 B 0.000833 0.002909 -0.030045 0.383122 -0.030045 0.002909 10 N 0.356215 -0.037329 0.002242 -0.000062 0.002242 -0.037329 11 N 0.002242 -0.000062 0.002242 -0.037329 0.356215 -0.037329 12 N 0.002242 -0.037329 0.356215 -0.037329 0.002242 -0.000062 7 8 9 10 11 12 1 H -0.030045 -0.030045 0.000833 0.356215 0.002242 0.002242 2 H 0.002909 0.383122 0.002909 -0.037329 -0.000062 -0.037329 3 H 0.000833 -0.030045 -0.030045 0.002242 0.002242 0.356215 4 H 0.002909 0.002909 0.383122 -0.000062 -0.037329 -0.037329 5 H -0.030045 0.000833 -0.030045 0.002242 0.356215 0.002242 6 H 0.383122 0.002909 0.002909 -0.037329 -0.037329 -0.000062 7 B 3.477725 -0.009024 -0.009024 0.460196 0.460196 -0.017051 8 B -0.009024 3.477725 -0.009024 0.460196 -0.017051 0.460196 9 B -0.009024 -0.009024 3.477725 -0.017051 0.460196 0.460196 10 N 0.460196 0.460196 -0.017051 6.334859 -0.026621 -0.026621 11 N 0.460196 -0.017051 0.460196 -0.026621 6.334859 -0.026621 12 N -0.017051 0.460196 0.460196 -0.026621 -0.026621 6.334859 Mulliken charges: 1 1 H 0.250406 2 H -0.086770 3 H 0.250406 4 H -0.086770 5 H 0.250406 6 H -0.086770 7 B 0.307300 8 B 0.307300 9 B 0.307300 10 N -0.470935 11 N -0.470935 12 N -0.470935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220529 8 B 0.220529 9 B 0.220529 10 N -0.220529 11 N -0.220529 12 N -0.220529 APT charges: 1 1 H 0.188931 2 H -0.206457 3 H 0.188935 4 H -0.206459 5 H 0.188935 6 H -0.206457 7 B 0.838016 8 B 0.838016 9 B 0.838034 10 N -0.820495 11 N -0.820504 12 N -0.820504 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631560 8 B 0.631560 9 B 0.631575 10 N -0.631564 11 N -0.631569 12 N -0.631569 Electronic spatial extent (au): = 476.2362 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= -33.2458 YY= -33.2458 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1918 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3981 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3981 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8708 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7536 YYZZ= -61.7536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977511965168D+02 E-N=-9.595045953313D+02 KE= 2.403802984954D+02 Symmetry A1 KE= 1.512551548331D+02 Symmetry A2 KE= 2.950933549004D+00 Symmetry B1 KE= 8.093704628807D+01 Symmetry B2 KE= 5.237163825190D+00 Exact polarizability: 62.444 0.000 62.444 0.000 0.000 27.641 Approx polarizability: 84.820 0.000 84.820 0.000 0.000 40.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0344 -3.9913 -3.5152 -0.0033 0.0083 0.0182 Low frequencies --- 289.7301 289.7312 404.5442 Diagonal vibrational polarizability: 7.3606465 7.3604498 14.1242169 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E" E" A2" Frequencies -- 289.7301 289.7312 404.5442 Red. masses -- 2.9265 2.9265 1.9269 Frc consts -- 0.1447 0.1447 0.1858 IR Inten -- 0.0000 0.0000 23.6049 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 0.16 2 1 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 0.53 3 1 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 0.16 4 1 0.00 0.00 0.60 0.00 0.00 -0.34 0.00 0.00 0.53 5 1 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 7 5 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 0.10 8 5 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.10 9 5 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 10 7 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 11 7 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 12 7 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 525.0906 525.0929 710.1688 Red. masses -- 6.4521 6.4521 1.1572 Frc consts -- 1.0481 1.0481 0.3439 IR Inten -- 0.6320 0.6323 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.34 0.00 -0.17 0.12 0.00 0.00 0.00 -0.09 2 1 0.16 0.28 0.00 0.29 -0.05 0.00 0.00 0.00 0.11 3 1 -0.04 -0.18 0.00 -0.32 0.15 0.00 0.00 0.00 0.73 4 1 0.09 0.33 0.00 0.24 -0.12 0.00 0.00 0.00 0.01 5 1 -0.18 -0.24 0.00 -0.27 0.00 0.00 0.00 0.00 -0.65 6 1 0.07 0.25 0.00 0.33 -0.14 0.00 0.00 0.00 -0.12 7 5 -0.12 -0.08 0.00 0.30 -0.20 0.00 0.00 0.00 0.05 8 5 0.28 0.07 0.00 0.15 0.20 0.00 0.00 0.00 -0.04 9 5 -0.05 0.34 0.00 -0.12 -0.12 0.00 0.00 0.00 -0.01 10 7 0.06 -0.34 0.00 0.17 0.13 0.00 0.00 0.00 0.01 11 7 -0.30 -0.04 0.00 -0.13 -0.24 0.00 0.00 0.00 0.06 12 7 0.14 0.12 0.00 -0.30 0.21 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 710.1690 732.3781 864.5508 Red. masses -- 1.1572 1.2615 7.4072 Frc consts -- 0.3439 0.3987 3.2620 IR Inten -- 0.0000 60.0917 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.80 0.00 0.00 0.56 0.00 0.41 0.00 2 1 0.00 0.00 0.08 0.00 0.00 0.08 0.02 0.01 0.00 3 1 0.00 0.00 -0.32 0.00 0.00 0.56 0.36 -0.21 0.00 4 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 5 1 0.00 0.00 -0.47 0.00 0.00 0.56 -0.36 -0.21 0.00 6 1 0.00 0.00 0.05 0.00 0.00 0.08 -0.02 0.01 0.00 7 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.04 0.00 0.00 0.02 -0.35 -0.20 0.00 12 7 0.00 0.00 0.03 0.00 0.00 0.02 0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.9359 927.9370 937.2145 Red. masses -- 1.4796 1.4796 1.4556 Frc consts -- 0.7506 0.7506 0.7533 IR Inten -- 0.0000 0.0000 235.9110 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 2 1 0.00 0.00 -0.36 0.00 0.00 0.69 0.00 0.00 0.49 3 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.28 4 1 0.00 0.00 0.78 0.00 0.00 -0.03 0.00 0.00 0.49 5 1 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.28 6 1 0.00 0.00 -0.42 0.00 0.00 -0.66 0.00 0.00 0.49 7 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 8 5 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.10 9 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 11 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.7531 944.7554 945.0594 Red. masses -- 1.6467 1.6467 5.7227 Frc consts -- 0.8660 0.8660 3.0114 IR Inten -- 0.0039 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.08 0.00 -0.26 -0.06 0.00 0.00 -0.01 0.00 2 1 -0.25 0.19 0.00 -0.27 0.58 0.00 -0.36 -0.21 0.00 3 1 0.15 0.28 0.00 0.10 -0.02 0.00 -0.01 0.01 0.00 4 1 0.41 -0.11 0.00 -0.57 -0.08 0.00 0.01 0.42 0.00 5 1 -0.14 0.07 0.00 -0.11 0.27 0.00 0.01 0.00 0.00 6 1 0.34 0.61 0.00 0.15 -0.01 0.00 0.36 -0.21 0.00 7 5 0.04 0.10 0.00 0.12 -0.06 0.00 0.34 -0.20 0.00 8 5 -0.13 -0.02 0.00 0.00 0.11 0.00 -0.34 -0.20 0.00 9 5 0.06 -0.11 0.00 -0.09 -0.07 0.00 0.00 0.40 0.00 10 7 0.03 -0.07 0.00 -0.04 -0.05 0.00 0.00 0.01 0.00 11 7 -0.08 -0.02 0.00 0.01 0.06 0.00 -0.01 0.00 0.00 12 7 0.02 0.05 0.00 0.08 -0.04 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0986 1080.7813 1080.7818 Red. masses -- 1.0305 1.2590 1.2590 Frc consts -- 0.6721 0.8664 0.8664 IR Inten -- 0.0000 0.2042 0.2042 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.00 0.00 -0.06 -0.04 0.00 0.61 0.00 0.00 2 1 -0.25 0.43 0.00 0.22 -0.42 0.00 -0.15 0.16 0.00 3 1 -0.15 -0.26 0.00 0.27 0.43 0.00 0.15 0.32 0.00 4 1 0.49 0.00 0.00 0.05 -0.05 0.00 -0.52 0.00 0.00 5 1 -0.15 0.26 0.00 -0.29 0.48 0.00 0.10 -0.24 0.00 6 1 -0.25 -0.43 0.00 -0.19 -0.38 0.00 -0.19 -0.24 0.00 7 5 0.00 0.01 0.00 0.02 -0.03 0.00 -0.04 0.01 0.00 8 5 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 0.00 9 5 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 10 7 0.02 0.00 0.00 -0.01 -0.04 0.00 0.09 0.00 0.00 11 7 -0.01 0.02 0.00 -0.06 0.07 0.00 -0.01 -0.05 0.00 12 7 -0.01 -0.02 0.00 0.06 0.06 0.00 0.00 0.06 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7656 1314.0775 1400.3166 Red. masses -- 4.2989 1.4734 1.9468 Frc consts -- 3.9308 1.4990 2.2492 IR Inten -- 0.0000 0.0000 10.6446 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 0.00 0.00 0.51 0.00 0.00 -0.18 -0.09 0.00 2 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.09 -0.31 0.00 3 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.28 -0.53 0.00 4 1 -0.29 0.00 0.00 -0.24 0.00 0.00 -0.14 -0.10 0.00 5 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.15 -0.39 0.00 6 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.21 -0.40 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.11 0.16 0.00 8 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.12 0.09 0.00 9 5 0.29 0.00 0.00 -0.02 0.00 0.00 0.06 -0.07 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.02 -0.08 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.08 0.01 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.05 0.05 0.00 22 23 24 E' E' E' Frequencies -- 1400.3187 1492.4729 1492.4733 Red. masses -- 1.9468 4.2410 4.2410 Frc consts -- 2.2492 5.5658 5.5658 IR Inten -- 10.6488 494.2714 494.2658 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 -0.03 0.00 0.57 0.03 0.00 0.20 -0.09 0.00 2 1 0.23 -0.26 0.00 0.02 0.23 0.00 0.21 -0.07 0.00 3 1 0.14 0.07 0.00 -0.02 0.14 0.00 0.31 0.51 0.00 4 1 0.44 -0.03 0.00 -0.24 -0.07 0.00 -0.08 0.19 0.00 5 1 0.28 -0.36 0.00 0.18 -0.43 0.00 -0.26 0.31 0.00 6 1 0.14 0.04 0.00 0.15 -0.14 0.00 -0.15 -0.19 0.00 7 5 0.04 -0.08 0.00 0.17 -0.04 0.00 0.10 0.24 0.00 8 5 -0.03 0.15 0.00 0.20 -0.12 0.00 0.03 0.22 0.00 9 5 -0.19 -0.02 0.00 0.25 -0.06 0.00 0.09 0.16 0.00 10 7 -0.07 -0.02 0.00 -0.27 0.03 0.00 -0.09 -0.09 0.00 11 7 0.02 0.07 0.00 -0.16 0.15 0.00 0.03 -0.20 0.00 12 7 0.06 -0.05 0.00 -0.11 0.00 0.00 -0.12 -0.25 0.00 25 26 27 E' E' A1' Frequencies -- 2639.9283 2639.9287 2649.8541 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5114 4.5114 4.5547 IR Inten -- 283.7750 283.7785 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.45 0.26 0.00 0.54 0.31 0.00 -0.50 -0.29 0.00 3 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.80 0.00 0.00 -0.14 0.00 0.00 0.57 0.00 5 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 6 1 -0.25 0.14 0.00 0.66 -0.38 0.00 0.50 -0.29 0.00 7 5 0.02 -0.01 0.00 -0.06 0.04 0.00 -0.05 0.03 0.00 8 5 -0.04 -0.02 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 9 5 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3642.0805 3643.9040 3643.9040 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4157 8.4188 8.4188 IR Inten -- 0.0000 39.7815 39.7831 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.58 0.00 0.00 0.81 0.00 0.00 -0.11 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.50 -0.29 0.00 -0.27 0.15 0.00 0.65 -0.38 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.50 -0.29 0.00 0.43 0.25 0.00 0.56 0.32 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 11 7 0.04 0.02 0.00 -0.03 -0.02 0.00 -0.04 -0.02 0.00 12 7 -0.04 0.02 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52665 342.52665 685.05330 X 0.17541 0.98450 0.00000 Y 0.98450 -0.17541 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26891 5.26891 2.63445 Zero-point vibrational energy 245819.4 (Joules/Mol) 58.75225 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.86 416.86 582.05 755.49 755.49 (Kelvin) 1021.77 1021.77 1053.73 1243.89 1335.09 1335.09 1348.44 1359.29 1359.29 1359.73 1513.73 1555.00 1555.00 1792.38 1890.66 2014.74 2014.74 2147.33 2147.33 3798.26 3798.26 3812.54 5240.14 5242.76 5242.76 Zero-point correction= 0.093628 (Hartree/Particle) Thermal correction to Energy= 0.098837 Thermal correction to Enthalpy= 0.099781 Thermal correction to Gibbs Free Energy= 0.067194 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617405 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.440 68.585 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.244 14.479 7.164 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.123835D-30 -30.907155 -71.166355 Total V=0 0.144043D+13 12.158491 27.995961 Vib (Bot) 0.255114D-42 -42.593266 -98.074619 Vib (Bot) 1 0.660137D+00 -0.180366 -0.415308 Vib (Bot) 2 0.660134D+00 -0.180368 -0.415313 Vib (Bot) 3 0.439115D+00 -0.357421 -0.822993 Vib (Bot) 4 0.305965D+00 -0.514329 -1.184286 Vib (Bot) 5 0.305963D+00 -0.514332 -1.184292 Vib (V=0) 0.296743D+01 0.472381 1.087697 Vib (V=0) 1 0.132812D+01 0.123237 0.283763 Vib (V=0) 2 0.132812D+01 0.123236 0.283762 Vib (V=0) 3 0.116545D+01 0.066493 0.153106 Vib (V=0) 4 0.108619D+01 0.035904 0.082673 Vib (V=0) 5 0.108619D+01 0.035904 0.082672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169142D+05 4.228252 9.735909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000831 0.000000000 2 1 -0.000000433 -0.000000250 0.000000000 3 1 0.000000719 -0.000000415 0.000000000 4 1 0.000000000 0.000000499 0.000000000 5 1 -0.000000719 -0.000000415 0.000000000 6 1 0.000000433 -0.000000250 0.000000000 7 5 -0.000000005 0.000000003 0.000000000 8 5 0.000000005 0.000000003 0.000000000 9 5 0.000000000 -0.000000005 0.000000000 10 7 0.000000000 0.000001350 0.000000000 11 7 -0.000001169 -0.000000675 0.000000000 12 7 0.000001169 -0.000000675 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001350 RMS 0.000000480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000831 RMS 0.000000461 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00987 0.01067 0.01067 0.01225 0.01225 Eigenvalues --- 0.01419 0.02986 0.02986 0.03414 0.08789 Eigenvalues --- 0.09157 0.09157 0.10672 0.11339 0.11339 Eigenvalues --- 0.15830 0.15831 0.16570 0.24424 0.24424 Eigenvalues --- 0.24771 0.26589 0.33643 0.33643 0.38189 Eigenvalues --- 0.38189 0.41650 0.47390 0.47390 0.47429 Angle between quadratic step and forces= 24.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R2 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R3 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R6 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R7 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R8 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R9 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R10 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R11 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 R12 2.70340 0.00000 0.00000 0.00000 0.00000 2.70341 A1 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A2 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A3 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A4 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A5 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A6 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A7 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A8 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A9 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A10 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A11 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A12 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A13 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A14 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A15 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 A16 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A17 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A18 2.14446 0.00000 0.00000 0.00000 0.00000 2.14446 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 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.034884D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,8) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,12) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,9) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,11) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(6,7,10) 121.4342 -DE/DX = 0.0 ! ! A2 A(6,7,11) 121.4342 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1315 -DE/DX = 0.0 ! ! A4 A(2,8,10) 121.4342 -DE/DX = 0.0 ! ! A5 A(2,8,12) 121.4342 -DE/DX = 0.0 ! ! A6 A(10,8,12) 117.1315 -DE/DX = 0.0 ! ! A7 A(4,9,11) 121.4342 -DE/DX = 0.0 ! ! A8 A(4,9,12) 121.4342 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1315 -DE/DX = 0.0 ! ! A10 A(1,10,7) 118.5658 -DE/DX = 0.0 ! ! A11 A(1,10,8) 118.5658 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8685 -DE/DX = 0.0 ! ! A13 A(5,11,7) 118.5658 -DE/DX = 0.0 ! ! A14 A(5,11,9) 118.5658 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8685 -DE/DX = 0.0 ! ! A16 A(3,12,8) 118.5658 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.5658 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8685 -DE/DX = 0.0 ! ! D1 D(6,7,10,1) 0.0 -DE/DX = 0.0 ! ! D2 D(6,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,1) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(6,7,11,5) 0.0 -DE/DX = 0.0 ! ! D6 D(6,7,11,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,5) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0 -DE/DX = 0.0 ! ! D9 D(2,8,10,1) 0.0 -DE/DX = 0.0 ! ! D10 D(2,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,10,1) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,8,12,3) 0.0 -DE/DX = 0.0 ! ! D14 D(2,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,12,3) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,9,11,5) 0.0 -DE/DX = 0.0 ! ! D18 D(4,9,11,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,5) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0 -DE/DX = 0.0 ! ! D21 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D22 D(4,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,3) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d,p)|B3H6N3|EL1612|11 -Mar-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||freq borazine||0,1|H,-0.0000000003,2.41916374,0.|H,2.29 14466492,1.3229673413,0.|H,2.0950572539,-1.2095818679,0.|H,0.000000000 3,-2.6459346785,0.|H,-2.0950572536,-1.2095818685,0.|H,-2.2914466496,1. 3229673408,0.|B,-1.2564341014,0.7254025676,0.|B,1.2564341012,0.7254025 679,0.|B,0.0000000002,-1.450805132,0.|N,-0.0000000002,1.40945874,0.|N, -1.2206270733,-0.7047293684,0.|N,1.2206270735,-0.7047293681,0.||Versio n=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845992|RMSD=1.029e-010|RMSF=4. 797e-007|ZeroPoint=0.0936277|Thermal=0.0988373|Dipole=0.,0.,0.|DipoleD eriv=0.1820608,0.,0.,0.,0.1273784,0.,0.,0.,0.2573536,-0.3054959,-0.100 9176,0.,-0.1009186,-0.188948,0.,0.,0.,-0.1249262,0.1410511,0.0236798,0 .,0.0236759,0.168395,0.,0.,0.,0.2573601,-0.1306867,-0.0000036,0.,-0.00 00041,-0.36376,0.,0.,0.,-0.1249302,0.1410511,-0.0236798,0.,-0.0236759, 0.168395,0.,0.,0.,0.2573601,-0.3054959,0.1009176,0.,0.1009186,-0.18894 8,0.,0.,0.,-0.1249262,1.0317415,0.084951,0.,0.0849873,1.1298357,0.,0., 0.,0.3524715,1.0317415,-0.084951,0.,-0.0849873,1.1298357,0.,0.,0.,0.35 24715,1.1789256,-0.0000134,0.,0.0000048,0.9826967,0.,0.,0.,0.3524805,- 1.3275327,0.,0.,0.,-0.6490514,0.,0.,0.,-0.4849011,-0.8186841,0.2937893 ,0.,0.2937808,-1.1579193,0.,0.,0.,-0.4849084,-0.8186841,-0.2937893,0., -0.2937808,-1.1579193,0.,0.,0.,-0.4849084|Polar=62.4443472,0.,62.44395 45,0.,0.,27.6413408|PG=D03H [3C2(H1B1.N1H1)]|NImag=0||0.05529639,0.,0. 47311547,0.,0.,0.01859935,0.00066217,-0.00069370,0.,0.19455275,-0.0015 2796,0.00120571,0.,0.08724966,0.09380563,0.,0.,-0.00290914,0.,0.,0.021 00057,0.00011789,-0.00035857,0.,0.00010790,-0.00037359,0.,0.36866070,0 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751,0.,0.,0.07172513||0.,-0.00000083,0.,0.00000043,0.00000025,0.,-0.00 000072,0.00000042,0.,0.,-0.00000050,0.,0.00000072,0.00000042,0.,-0.000 00043,0.00000025,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,-0.00000135,0.,0.000 00117,0.00000067,0.,-0.00000117,0.00000067,0.|||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 13:27:05 2015.