Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2015 ****************************************** %rwf=ELC_BORAZINE_FREQ_631GDP.rwf %nosave %chk=\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\Freq\EL C_BORAZINE_FREQ_631GDP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-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; 1/7=10,14=-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. -2.64594 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) 121.4343 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) 121.4343 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) 121.4343 estimate D2E/DX2 ! ! A8 A(4,9,12) 121.4343 estimate D2E/DX2 ! ! A9 A(11,9,12) 117.1315 estimate D2E/DX2 ! ! A10 A(1,10,7) 118.5657 estimate D2E/DX2 ! ! A11 A(1,10,8) 118.5657 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) 118.5657 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) 118.5657 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 -2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 2.095058 -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 2.540153 0.000000 3 H 4.190115 2.540152 0.000000 4 H 5.065099 4.582893 2.540153 0.000000 5 H 4.190115 5.065099 4.190116 2.540153 0.000000 6 H 2.540153 4.582894 5.065099 4.582893 2.540152 7 B 2.108898 3.597852 3.869970 3.597853 2.108900 8 B 2.108898 1.195130 2.108900 3.597853 3.869970 9 B 3.869969 3.597852 2.108899 1.195130 2.108899 10 N 1.009705 2.293079 3.353900 4.055394 3.353900 11 N 3.353899 4.055393 3.353900 2.293079 1.009706 12 N 3.353899 2.293078 1.009706 2.293079 3.353900 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 2.293079 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 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry B3H6N3 Framework group C2V[C2(HBNH),SGV(B2H4N2)] Deg. of freedom 11 Full point group C2V NOp 4 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 0.000000 2.419164 2 1 0 0.000000 2.291447 1.322967 3 1 0 0.000000 2.095058 -1.209582 4 1 0 0.000000 0.000000 -2.645935 5 1 0 0.000000 -2.095058 -1.209582 6 1 0 0.000000 -2.291447 1.322967 7 5 0 0.000000 -1.256434 0.725403 8 5 0 0.000000 1.256434 0.725403 9 5 0 0.000000 0.000000 -1.450805 10 7 0 0.000000 0.000000 1.409459 11 7 0 0.000000 -1.220627 -0.704729 12 7 0 0.000000 1.220627 -0.704729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689075 5.2689070 2.6344536 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 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 197.7511868890 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -242.684599694 A.U. after 12 cycles NFock= 12 Conv=0.80D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (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 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28690 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42102 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 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11087 1.12894 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30851 1.31023 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 1.98904 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 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02043 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 0.779629 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455253 -0.003446 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779631 -0.003446 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003446 0.455253 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779629 7 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383121 8 B -0.030045 0.383121 -0.030045 0.002909 0.000833 0.002909 9 B 0.000833 0.002909 -0.030047 0.383123 -0.030047 0.002909 10 N 0.356214 -0.037330 0.002242 -0.000062 0.002242 -0.037330 11 N 0.002242 -0.000062 0.002242 -0.037329 0.356215 -0.037330 12 N 0.002242 -0.037330 0.356215 -0.037329 0.002242 -0.000062 7 8 9 10 11 12 1 H -0.030045 -0.030045 0.000833 0.356214 0.002242 0.002242 2 H 0.002909 0.383121 0.002909 -0.037330 -0.000062 -0.037330 3 H 0.000833 -0.030045 -0.030047 0.002242 0.002242 0.356215 4 H 0.002909 0.002909 0.383123 -0.000062 -0.037329 -0.037329 5 H -0.030045 0.000833 -0.030047 0.002242 0.356215 0.002242 6 H 0.383121 0.002909 0.002909 -0.037330 -0.037330 -0.000062 7 B 3.477721 -0.009025 -0.009020 0.460193 0.460195 -0.017050 8 B -0.009025 3.477721 -0.009020 0.460193 -0.017050 0.460195 9 B -0.009020 -0.009020 3.477744 -0.017052 0.460198 0.460198 10 N 0.460193 0.460193 -0.017052 6.334873 -0.026620 -0.026620 11 N 0.460195 -0.017050 0.460198 -0.026620 6.334850 -0.026626 12 N -0.017050 0.460195 0.460198 -0.026620 -0.026626 6.334850 Mulliken charges: 1 1 H 0.250406 2 H -0.086767 3 H 0.250406 4 H -0.086772 5 H 0.250406 6 H -0.086767 7 B 0.307305 8 B 0.307305 9 B 0.307273 10 N -0.470942 11 N -0.470926 12 N -0.470926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220538 8 B 0.220538 9 B 0.220500 10 N -0.220536 11 N -0.220520 12 N -0.220520 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= -36.8213 YY= -33.2457 ZZ= -33.2459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3837 YY= 1.1919 ZZ= 1.1918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.3982 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.3981 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6052 YYYY= -303.8702 ZZZZ= -303.8712 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7536 XXZZ= -61.7537 YYZZ= -101.2902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977511868890D+02 E-N=-9.595045636732D+02 KE= 2.403802935232D+02 Symmetry A1 KE= 1.512551550972D+02 Symmetry A2 KE= 2.950938539686D+00 Symmetry B1 KE= 5.237154145332D+00 Symmetry B2 KE= 8.093704574095D+01 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 0.000001011 0.000000000 2 1 0.000000426 -0.000000244 0.000000000 3 1 -0.000000174 0.000000311 0.000000000 4 1 0.000000000 0.000000484 0.000000000 5 1 0.000000174 0.000000311 0.000000000 6 1 -0.000000426 -0.000000244 0.000000000 7 5 -0.000003859 -0.000002128 0.000000000 8 5 0.000003859 -0.000002128 0.000000000 9 5 0.000000000 -0.000004381 0.000000000 10 7 0.000000000 -0.000004168 0.000000000 11 7 0.000008866 0.000005588 0.000000000 12 7 -0.000008866 0.000005588 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008866 RMS 0.000002873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006791 RMS 0.000001800 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= 1.81656361D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-13 for atom 8. 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 -0.00001 -0.00001 2.70340 R8 2.70340 0.00000 0.00000 -0.00001 -0.00001 2.70340 R9 2.70340 0.00000 0.00000 -0.00001 -0.00001 2.70340 R10 2.70340 0.00000 0.00000 -0.00001 -0.00001 2.70340 R11 2.70340 0.00001 0.00000 0.00002 0.00002 2.70342 R12 2.70340 0.00001 0.00000 0.00002 0.00002 2.70342 A1 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A2 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 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 2.11942 A6 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A7 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 A8 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 A9 2.04433 0.00000 0.00000 0.00001 0.00001 2.04434 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 0.00001 0.00001 2.14447 A13 2.06936 0.00000 0.00000 0.00000 0.00000 2.06937 A14 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 A15 2.14446 0.00000 0.00000 -0.00001 -0.00001 2.14445 A16 2.06936 0.00000 0.00000 0.00000 0.00000 2.06937 A17 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 A18 2.14446 0.00000 0.00000 -0.00001 -0.00001 2.14445 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 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-2.451828D-10 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) 121.4343 -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) 121.4343 -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) 121.4343 -DE/DX = 0.0 ! ! A8 A(4,9,12) 121.4343 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1315 -DE/DX = 0.0 ! ! A10 A(1,10,7) 118.5657 -DE/DX = 0.0 ! ! A11 A(1,10,8) 118.5657 -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) 118.5657 -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) 118.5657 -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 -2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 2.095058 -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 2.540153 0.000000 3 H 4.190115 2.540152 0.000000 4 H 5.065099 4.582893 2.540153 0.000000 5 H 4.190115 5.065099 4.190116 2.540153 0.000000 6 H 2.540153 4.582894 5.065099 4.582893 2.540152 7 B 2.108898 3.597852 3.869970 3.597853 2.108900 8 B 2.108898 1.195130 2.108900 3.597853 3.869970 9 B 3.869969 3.597852 2.108899 1.195130 2.108899 10 N 1.009705 2.293079 3.353900 4.055394 3.353900 11 N 3.353899 4.055393 3.353900 2.293079 1.009706 12 N 3.353899 2.293078 1.009706 2.293079 3.353900 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 2.293079 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 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry B3H6N3 Framework group CS[SG(B3H6N3)] Deg. of freedom 21 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1B1N1H1),SGV(B2H4N2)] New FWG=CS [SG(B3H6N3)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.209582 -2.095057 0.000000 2 1 0 -2.645935 0.000000 0.000000 3 1 0 -1.209583 2.095058 0.000000 4 1 0 1.322967 2.291447 0.000000 5 1 0 2.419165 0.000000 0.000000 6 1 0 1.322968 -2.291446 0.000000 7 5 0 0.725403 -1.256434 0.000000 8 5 0 -1.450805 0.000000 0.000000 9 5 0 0.725403 1.256434 0.000000 10 7 0 -0.704729 -1.220627 0.000000 11 7 0 1.409459 0.000000 0.000000 12 7 0 -0.704729 1.220627 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689075 5.2689070 2.6344536 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|EL1612|11 -Mar-2015|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine scf=conver=9||freq borazine||0,1|H,0.,2.419164,0.|H ,-2.291447,1.322967,0.|H,-2.095058,-1.209582,0.|H,0.,-2.645935,0.|H,2. 095058,-1.209582,0.|H,2.291447,1.322967,0.|B,1.256434,0.725403,0.|B,-1 .256434,0.725403,0.|B,0.,-1.450805,0.|N,0.,1.409459,0.|N,1.220627,-0.7 04729,0.|N,-1.220627,-0.704729,0.||Version=EM64W-G09RevD.01|State=1-A1 |HF=-242.6845997|RMSD=7.995e-010|RMSF=2.873e-006|Dipole=0.,0.0000065,0 .|Quadrupole=0.8861653,0.8860609,-1.7722262,0.,0.,0.|PG=CS [SG(B3H6N3) ]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 11:23:29 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=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; 1/7=10,10=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.chk" ------------- freq borazine ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,2.419164,0. H,0,-2.291447,1.322967,0. H,0,-2.095058,-1.209582,0. H,0,0.,-2.645935,0. H,0,2.095058,-1.209582,0. H,0,2.291447,1.322967,0. B,0,1.256434,0.725403,0. B,0,-1.256434,0.725403,0. B,0,0.,-1.450805,0. N,0,0.,1.409459,0. N,0,1.220627,-0.704729,0. N,0,-1.220627,-0.704729,0. 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) 121.4343 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) 121.4343 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) 121.4343 calculate D2E/DX2 analytically ! ! A8 A(4,9,12) 121.4343 calculate D2E/DX2 analytically ! ! A9 A(11,9,12) 117.1315 calculate D2E/DX2 analytically ! ! A10 A(1,10,7) 118.5657 calculate D2E/DX2 analytically ! ! A11 A(1,10,8) 118.5657 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) 118.5657 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) 118.5657 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 -2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 2.095058 -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 2.540153 0.000000 3 H 4.190115 2.540152 0.000000 4 H 5.065099 4.582893 2.540153 0.000000 5 H 4.190115 5.065099 4.190116 2.540153 0.000000 6 H 2.540153 4.582894 5.065099 4.582893 2.540152 7 B 2.108898 3.597852 3.869970 3.597853 2.108900 8 B 2.108898 1.195130 2.108900 3.597853 3.869970 9 B 3.869969 3.597852 2.108899 1.195130 2.108899 10 N 1.009705 2.293079 3.353900 4.055394 3.353900 11 N 3.353899 4.055393 3.353900 2.293079 1.009706 12 N 3.353899 2.293078 1.009706 2.293079 3.353900 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 2.293079 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 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry B3H6N3 Framework group C2V[C2(HBNH),SGV(B2H4N2)] Deg. of freedom 11 Full point group C2V NOp 4 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 0.000000 2.419164 2 1 0 0.000000 2.291447 1.322967 3 1 0 0.000000 2.095058 -1.209582 4 1 0 0.000000 0.000000 -2.645935 5 1 0 0.000000 -2.095058 -1.209582 6 1 0 0.000000 -2.291447 1.322967 7 5 0 0.000000 -1.256434 0.725403 8 5 0 0.000000 1.256434 0.725403 9 5 0 0.000000 0.000000 -1.450805 10 7 0 0.000000 0.000000 1.409459 11 7 0 0.000000 -1.220627 -0.704729 12 7 0 0.000000 1.220627 -0.704729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689075 5.2689070 2.6344536 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 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 197.7511868890 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Borazine\Freq\ELC_BORAZINE_FREQ_631GDP.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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -242.684599694 A.U. after 1 cycles NFock= 1 Conv=0.74D-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=33414486. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 4.71D+01 3.44D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 4.09D+00 5.82D-01. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 5.75D-02 4.54D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 2.80D-04 3.20D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 5.71D-07 1.69D-04. 26 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 6.57D-10 5.31D-06. 3 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 7.21D-13 1.15D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 5.95D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 165 with 27 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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (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 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28690 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42102 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 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11087 1.12894 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30851 1.31023 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 1.98904 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 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02043 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 0.779629 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455253 -0.003446 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779631 -0.003446 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003446 0.455253 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779629 7 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383121 8 B -0.030045 0.383121 -0.030045 0.002909 0.000833 0.002909 9 B 0.000833 0.002909 -0.030047 0.383123 -0.030047 0.002909 10 N 0.356214 -0.037330 0.002242 -0.000062 0.002242 -0.037330 11 N 0.002242 -0.000062 0.002242 -0.037329 0.356215 -0.037330 12 N 0.002242 -0.037330 0.356215 -0.037329 0.002242 -0.000062 7 8 9 10 11 12 1 H -0.030045 -0.030045 0.000833 0.356214 0.002242 0.002242 2 H 0.002909 0.383121 0.002909 -0.037330 -0.000062 -0.037330 3 H 0.000833 -0.030045 -0.030047 0.002242 0.002242 0.356215 4 H 0.002909 0.002909 0.383123 -0.000062 -0.037329 -0.037329 5 H -0.030045 0.000833 -0.030047 0.002242 0.356215 0.002242 6 H 0.383121 0.002909 0.002909 -0.037330 -0.037330 -0.000062 7 B 3.477721 -0.009025 -0.009020 0.460193 0.460195 -0.017050 8 B -0.009025 3.477721 -0.009020 0.460193 -0.017050 0.460195 9 B -0.009020 -0.009020 3.477744 -0.017052 0.460198 0.460198 10 N 0.460193 0.460193 -0.017052 6.334873 -0.026620 -0.026620 11 N 0.460195 -0.017050 0.460198 -0.026620 6.334850 -0.026626 12 N -0.017050 0.460195 0.460198 -0.026620 -0.026626 6.334850 Mulliken charges: 1 1 H 0.250406 2 H -0.086767 3 H 0.250406 4 H -0.086772 5 H 0.250406 6 H -0.086767 7 B 0.307305 8 B 0.307305 9 B 0.307272 10 N -0.470942 11 N -0.470926 12 N -0.470926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220538 8 B 0.220538 9 B 0.220500 10 N -0.220536 11 N -0.220520 12 N -0.220520 APT charges: 1 1 H 0.188930 2 H -0.206457 3 H 0.188940 4 H -0.206459 5 H 0.188940 6 H -0.206457 7 B 0.838017 8 B 0.838017 9 B 0.838068 10 N -0.820535 11 N -0.820500 12 N -0.820500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631560 8 B 0.631560 9 B 0.631608 10 N -0.631605 11 N -0.631561 12 N -0.631561 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= -36.8213 YY= -33.2457 ZZ= -33.2459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3837 YY= 1.1919 ZZ= 1.1918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.3982 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.3981 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6052 YYYY= -303.8702 ZZZZ= -303.8712 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7536 XXZZ= -61.7537 YYZZ= -101.2902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977511868890D+02 E-N=-9.595045638955D+02 KE= 2.403802935228D+02 Symmetry A1 KE= 1.512551551632D+02 Symmetry A2 KE= 2.950938462533D+00 Symmetry B1 KE= 5.237154215541D+00 Symmetry B2 KE= 8.093704568151D+01 Exact polarizability: 27.642 0.000 62.444 0.000 0.000 62.444 Approx polarizability: 40.291 0.000 84.821 0.000 0.000 84.820 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 --- -4.0165 -3.0393 -0.0004 -0.0003 0.0007 4.3412 Low frequencies --- 289.7186 289.7942 404.5430 Diagonal vibrational polarizability: 14.1233636 7.3607826 7.3608458 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 A2 B1 B1 Frequencies -- 289.7186 289.7942 404.5430 Red. masses -- 2.9267 2.9267 1.9269 Frc consts -- 0.1447 0.1448 0.1858 IR Inten -- 0.0000 0.0000 23.6073 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.27 0.00 0.00 0.16 0.00 0.00 2 1 0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 3 1 -0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 4 1 0.00 0.00 0.00 0.70 0.00 0.00 0.53 0.00 0.00 5 1 0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 6 1 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 7 5 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 8 5 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 9 5 0.00 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 10 7 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 11 7 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 12 7 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 4 5 6 A1 B2 A2 Frequencies -- 525.0777 525.0825 710.1716 Red. masses -- 6.4523 6.4522 1.1572 Frc consts -- 1.0481 1.0481 0.3439 IR Inten -- 0.6325 0.6318 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 0.00 -0.18 0.00 0.00 0.00 0.00 2 1 0.00 0.05 0.28 0.00 0.33 0.05 -0.12 0.00 0.00 3 1 0.00 0.08 -0.22 0.00 -0.32 0.08 -0.69 0.00 0.00 4 1 0.00 0.00 0.36 0.00 0.25 0.00 0.00 0.00 0.00 5 1 0.00 -0.08 -0.22 0.00 -0.32 -0.08 0.69 0.00 0.00 6 1 0.00 -0.05 0.28 0.00 0.33 -0.05 0.12 0.00 0.00 7 5 0.00 -0.21 -0.01 0.00 0.24 -0.21 -0.05 0.00 0.00 8 5 0.00 0.21 -0.01 0.00 0.24 0.21 0.05 0.00 0.00 9 5 0.00 0.00 0.36 0.00 -0.13 0.00 0.00 0.00 0.00 10 7 0.00 0.00 -0.37 0.00 0.18 0.00 0.00 0.00 0.00 11 7 0.00 -0.24 0.04 0.00 -0.23 -0.24 -0.06 0.00 0.00 12 7 0.00 0.24 0.04 0.00 -0.23 0.24 0.06 0.00 0.00 7 8 9 B1 B1 A1 Frequencies -- 710.2596 732.4335 864.5549 Red. masses -- 1.1572 1.2616 7.4072 Frc consts -- 0.3439 0.3987 3.2620 IR Inten -- 0.0007 60.0660 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.80 0.00 0.00 0.57 0.00 0.00 0.00 0.00 -0.41 2 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.02 -0.01 3 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 -0.36 0.21 4 1 -0.13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.02 5 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 0.36 0.21 6 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.02 -0.01 7 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 8 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 9 5 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 10 7 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.41 11 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.35 0.20 12 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.35 0.20 10 11 12 B1 A2 B1 Frequencies -- 927.9348 927.9493 937.2278 Red. masses -- 1.4796 1.4795 1.4554 Frc consts -- 0.7506 0.7506 0.7532 IR Inten -- 0.0002 0.0000 235.9314 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 2 1 -0.39 0.00 0.00 -0.67 0.00 0.00 0.49 0.00 0.00 3 1 -0.09 0.00 0.00 0.16 0.00 0.00 -0.28 0.00 0.00 4 1 0.78 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 5 1 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.28 0.00 0.00 6 1 -0.39 0.00 0.00 0.67 0.00 0.00 0.49 0.00 0.00 7 5 0.08 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 8 5 0.08 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 9 5 -0.17 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 10 7 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 11 7 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 12 7 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 13 14 15 A1 B2 A1 Frequencies -- 944.7484 944.7729 945.0599 Red. masses -- 1.6473 1.6467 5.7164 Frc consts -- 0.8663 0.8660 3.0081 IR Inten -- 0.0038 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.10 0.00 0.32 0.00 0.00 0.00 -0.01 2 1 0.00 -0.37 0.49 0.00 0.07 -0.36 0.00 -0.35 -0.23 3 1 0.00 0.18 0.22 0.00 0.01 0.18 0.00 -0.02 0.00 4 1 0.00 0.00 -0.13 0.00 0.70 0.00 0.00 0.00 0.42 5 1 0.00 -0.18 0.22 0.00 0.01 -0.18 0.00 0.02 0.00 6 1 0.00 0.37 0.49 0.00 0.07 0.36 0.00 0.35 -0.23 7 5 0.00 0.11 0.05 0.00 -0.07 0.10 0.00 0.34 -0.20 8 5 0.00 -0.11 0.05 0.00 -0.07 -0.10 0.00 -0.34 -0.20 9 5 0.00 0.00 -0.13 0.00 0.11 0.00 0.00 0.00 0.40 10 7 0.00 0.00 -0.09 0.00 0.05 0.00 0.00 0.00 0.01 11 7 0.00 -0.06 0.01 0.00 -0.05 -0.06 0.00 0.00 0.00 12 7 0.00 0.06 0.01 0.00 -0.05 0.06 0.00 0.00 0.00 16 17 18 B2 A1 B2 Frequencies -- 1052.1114 1080.7856 1080.8099 Red. masses -- 1.0305 1.2589 1.2590 Frc consts -- 0.6721 0.8664 0.8665 IR Inten -- 0.0000 0.2045 0.2035 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.30 0.00 0.00 0.00 -0.04 0.00 0.62 0.00 2 1 0.00 -0.25 0.43 0.00 0.20 -0.40 0.00 -0.17 0.20 3 1 0.00 -0.15 -0.26 0.00 0.28 0.45 0.00 0.13 0.28 4 1 0.00 0.49 0.00 0.00 0.00 -0.05 0.00 -0.52 0.00 5 1 0.00 -0.15 0.26 0.00 -0.28 0.45 0.00 0.13 -0.28 6 1 0.00 -0.25 -0.43 0.00 -0.20 -0.40 0.00 -0.17 -0.20 7 5 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 8 5 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 9 5 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 10 7 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 11 7 0.00 -0.01 0.02 0.00 -0.06 0.06 0.00 0.00 -0.06 12 7 0.00 -0.01 -0.02 0.00 0.06 0.06 0.00 0.00 0.06 19 20 21 B2 B2 A1 Frequencies -- 1245.7564 1314.1114 1400.3040 Red. masses -- 4.2998 1.4733 1.9468 Frc consts -- 3.9315 1.4990 2.2491 IR Inten -- 0.0000 0.0000 10.6597 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.39 0.00 0.00 0.51 0.00 0.00 0.00 0.09 2 1 0.00 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.16 0.38 3 1 0.00 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.23 0.48 4 1 0.00 -0.29 0.00 0.00 -0.24 0.00 0.00 0.00 0.10 5 1 0.00 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.23 0.48 6 1 0.00 0.14 0.25 0.00 0.12 0.21 0.00 0.16 0.38 7 5 0.00 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.12 -0.13 8 5 0.00 -0.14 0.25 0.00 0.01 -0.01 0.00 0.12 -0.13 9 5 0.00 0.29 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 10 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.00 0.08 11 7 0.00 -0.07 0.13 0.00 0.05 -0.09 0.00 0.07 -0.03 12 7 0.00 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.07 -0.03 22 23 24 B2 A1 B2 Frequencies -- 1400.3413 1492.4810 1492.4900 Red. masses -- 1.9470 4.2407 4.2394 Frc consts -- 2.2494 5.5655 5.5639 IR Inten -- 10.6910 494.2768 494.2529 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.61 0.00 0.00 0.00 -0.09 0.00 0.61 0.00 2 1 0.00 0.19 -0.16 0.00 0.19 -0.14 0.00 0.09 0.19 3 1 0.00 0.22 0.23 0.00 0.30 0.43 0.00 0.08 0.30 4 1 0.00 0.47 0.00 0.00 0.00 0.20 0.00 -0.25 0.00 5 1 0.00 0.22 -0.23 0.00 -0.30 0.43 0.00 0.08 -0.30 6 1 0.00 0.19 0.16 0.00 -0.19 -0.14 0.00 0.09 -0.19 7 5 0.00 0.01 -0.12 0.00 0.04 0.24 0.00 0.20 0.04 8 5 0.00 0.01 0.12 0.00 -0.04 0.24 0.00 0.20 -0.04 9 5 0.00 -0.20 0.00 0.00 0.00 0.17 0.00 0.27 0.00 10 7 0.00 -0.07 0.00 0.00 0.00 -0.09 0.00 -0.28 0.00 11 7 0.00 0.04 0.07 0.00 0.08 -0.24 0.00 -0.14 0.08 12 7 0.00 0.04 -0.07 0.00 -0.08 -0.24 0.00 -0.14 -0.08 25 26 27 A1 B2 A1 Frequencies -- 2639.8995 2639.9288 2649.8405 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5113 4.5114 4.5546 IR Inten -- 283.7801 283.7784 0.0012 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 2 1 0.00 0.35 0.20 0.00 0.61 0.35 0.00 -0.50 -0.29 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.57 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.00 -0.35 0.20 0.00 0.61 -0.35 0.00 0.50 -0.29 7 5 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 -0.05 0.03 8 5 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 0.05 0.03 9 5 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.06 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 A1 B2 Frequencies -- 3642.0579 3643.8707 3643.8933 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4156 8.4186 8.4187 IR Inten -- 0.0029 39.7810 39.7847 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.58 0.00 0.00 0.81 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.50 -0.29 0.00 -0.36 0.21 0.00 0.61 -0.35 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.50 -0.29 0.00 0.36 0.21 0.00 0.61 0.35 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 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 11 7 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.04 -0.03 12 7 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.04 0.03 ------------------- - 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 342.52668 685.05332 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26891 5.26891 2.63445 Zero-point vibrational energy 245820.7 (Joules/Mol) 58.75256 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.84 416.95 582.05 755.47 755.48 (Kelvin) 1021.78 1021.90 1053.81 1243.90 1335.09 1335.11 1348.46 1359.28 1359.32 1359.73 1513.75 1555.01 1555.04 1792.36 1890.71 2014.72 2014.78 2147.34 2147.36 3798.22 3798.26 3812.52 5240.10 5242.71 5242.74 Zero-point correction= 0.093628 (Hartree/Particle) Thermal correction to Energy= 0.098838 Thermal correction to Enthalpy= 0.099782 Thermal correction to Gibbs Free Energy= 0.066158 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= -242.618442 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.022 20.440 70.768 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 24.511 Vibrational 60.244 14.478 7.164 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.475 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 0.371278D-30 -30.430301 -70.068357 Total V=0 0.432086D+13 12.635570 29.094475 Vib (Bot) 0.254957D-42 -42.593532 -98.075233 Vib (Bot) 1 0.660167D+00 -0.180346 -0.415262 Vib (Bot) 2 0.659968D+00 -0.180477 -0.415565 Vib (Bot) 3 0.439117D+00 -0.357420 -0.822989 Vib (Bot) 4 0.305976D+00 -0.514313 -1.184249 Vib (Bot) 5 0.305972D+00 -0.514319 -1.184263 Vib (V=0) 0.296714D+01 0.472338 1.087599 Vib (V=0) 1 0.132814D+01 0.123245 0.283782 Vib (V=0) 2 0.132798D+01 0.123193 0.283662 Vib (V=0) 3 0.116545D+01 0.066494 0.153107 Vib (V=0) 4 0.108619D+01 0.035907 0.082678 Vib (V=0) 5 0.108619D+01 0.035906 0.082676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.507426D+05 4.705373 10.834522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000001023 0.000000000 2 1 0.000000429 -0.000000242 0.000000000 3 1 -0.000000166 0.000000316 0.000000000 4 1 0.000000000 0.000000483 0.000000000 5 1 0.000000166 0.000000316 0.000000000 6 1 -0.000000429 -0.000000242 0.000000000 7 5 -0.000003833 -0.000002148 0.000000000 8 5 0.000003833 -0.000002148 0.000000000 9 5 0.000000000 -0.000004374 0.000000000 10 7 0.000000000 -0.000004162 0.000000000 11 7 0.000008872 0.000005589 0.000000000 12 7 -0.000008872 0.000005589 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008872 RMS 0.000002872 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006791 RMS 0.000001800 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 0.01066 0.01067 0.01225 0.01226 Eigenvalues --- 0.01419 0.02986 0.02987 0.03415 0.08789 Eigenvalues --- 0.09156 0.09157 0.10671 0.11339 0.11339 Eigenvalues --- 0.15829 0.15831 0.16570 0.24423 0.24424 Eigenvalues --- 0.24771 0.26588 0.33641 0.33643 0.38188 Eigenvalues --- 0.38190 0.41650 0.47389 0.47389 0.47428 Angle between quadratic step and forces= 17.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.68D-13 for atom 6. 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 -0.00001 -0.00001 2.70340 R8 2.70340 0.00000 0.00000 -0.00001 -0.00001 2.70339 R9 2.70340 0.00000 0.00000 -0.00001 -0.00001 2.70340 R10 2.70340 0.00000 0.00000 -0.00001 -0.00001 2.70339 R11 2.70340 0.00001 0.00000 0.00002 0.00002 2.70342 R12 2.70340 0.00001 0.00000 0.00002 0.00002 2.70342 A1 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 A2 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 A3 2.04433 0.00000 0.00000 0.00001 0.00001 2.04434 A4 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 A5 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 A6 2.04433 0.00000 0.00000 0.00001 0.00001 2.04434 A7 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 A8 2.11943 0.00000 0.00000 0.00000 0.00000 2.11942 A9 2.04433 0.00000 0.00000 0.00001 0.00001 2.04434 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 0.00001 0.00001 2.14447 A13 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 A14 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 A15 2.14446 0.00000 0.00000 -0.00001 -0.00001 2.14445 A16 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 A17 2.06936 0.00000 0.00000 0.00001 0.00001 2.06937 A18 2.14446 0.00000 0.00000 -0.00001 -0.00001 2.14445 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 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000022 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-2.678990D-10 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) 121.4343 -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) 121.4343 -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) 121.4343 -DE/DX = 0.0 ! ! A8 A(4,9,12) 121.4343 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1315 -DE/DX = 0.0 ! ! A10 A(1,10,7) 118.5657 -DE/DX = 0.0 ! ! A11 A(1,10,8) 118.5657 -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) 118.5657 -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) 118.5657 -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.,2.419164,0.|H,-2.291447,1.32296 7,0.|H,-2.095058,-1.209582,0.|H,0.,-2.645935,0.|H,2.095058,-1.209582,0 .|H,2.291447,1.322967,0.|B,1.256434,0.725403,0.|B,-1.256434,0.725403,0 .|B,0.,-1.450805,0.|N,0.,1.409459,0.|N,1.220627,-0.704729,0.|N,-1.2206 27,-0.704729,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-242.6845997|R MSD=7.405e-010|RMSF=2.872e-006|ZeroPoint=0.0936282|Thermal=0.0988376|D ipole=0.,0.0000063,0.|DipoleDeriv=0.1820588,0.,0.,0.,0.1273779,0.,0.,0 .,0.2573531,-0.3054961,0.100919,0.,0.1009171,-0.1889481,0.,0.,0.,-0.12 49274,0.141054,-0.0236817,0.,-0.0236725,0.1683998,0.,0.,0.,0.2573648,- 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0215,0.,0.,0.00000437,0.,0.,0.00000416,0.,-0.00000887,-0.00000559,0.,0 .00000887,-0.00000559,0.|||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 11:24:33 2015.