Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5776. 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 14-Nov-2013 ****************************************** %chk=E:\3rdyearlab\sp_borazine_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------------- borazine freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.77975 1.63824 0. H 2.30864 0.72217 0.00002 H -0.52889 -2.36042 -0.00001 N -0.3081 -1.37508 -0.00001 N 1.34492 0.42071 0.00001 N -1.03681 0.95436 0. B 1.06763 -0.98274 0. H 1.94684 -1.79204 0. B 0.31727 1.41597 0.00002 H 0.57853 2.58204 0.00004 B -1.3849 -0.43322 -0.00001 H -2.52538 -0.79 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -1.779750 1.638235 0.000001 2 1 0 2.308643 0.722168 0.000016 3 1 0 -0.528885 -2.360415 -0.000014 4 7 0 -0.308103 -1.375077 -0.000008 5 7 0 1.344920 0.420714 0.000006 6 7 0 -1.036814 0.954363 -0.000001 7 5 0 1.067625 -0.982741 0.000001 8 1 0 1.946842 -1.792039 0.000003 9 5 0 0.317269 1.415965 0.000015 10 1 0 0.578527 2.582040 0.000040 11 5 0 -1.384898 -0.433221 -0.000014 12 1 0 -2.525376 -0.790004 -0.000036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.189766 0.000000 3 H 4.189733 4.189735 0.000000 4 N 3.353475 3.353475 1.009770 0.000000 5 N 3.353494 1.009771 3.353479 2.440768 0.000000 6 N 1.009770 3.353505 3.353468 2.440760 2.440786 7 B 3.870021 2.108753 2.108751 1.430579 1.430587 8 H 5.065004 2.540106 2.540133 2.293171 2.293161 9 B 2.108766 2.108773 3.870016 2.860246 1.430591 10 H 2.540126 2.540162 5.065000 4.055230 2.293183 11 B 2.108753 3.870035 2.108752 1.430587 2.860264 12 H 2.540138 5.065018 2.540112 2.293166 4.055247 6 7 8 9 10 6 N 0.000000 7 B 2.860251 0.000000 8 H 4.055235 1.194984 0.000000 9 B 1.430600 2.513329 3.598166 0.000000 10 H 2.293177 3.598177 4.583105 1.194984 0.000000 11 B 1.430577 2.513333 3.598177 2.513337 3.598171 12 H 2.293171 3.598167 4.583100 3.598184 4.583110 11 12 11 B 0.000000 12 H 1.194983 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.773745 1.644735 0.000001 2 1 0 2.311269 0.713717 0.000016 3 1 0 -0.537517 -2.358464 -0.000014 4 7 0 -0.313131 -1.373941 -0.000008 5 7 0 1.346450 0.415791 0.000006 6 7 0 -1.033316 0.958150 -0.000001 7 5 0 1.064023 -0.986640 0.000001 8 1 0 1.940273 -1.799149 0.000003 9 5 0 0.322447 1.414795 0.000015 10 1 0 0.587969 2.579906 0.000040 11 5 0 -1.386474 -0.428152 -0.000014 12 1 0 -2.528249 -0.780760 -0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691740 5.2691042 2.6345695 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7550258202 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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. Keep R1 ints in memory in canonical form, NReq=27367172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599045 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -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 canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.44D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.39D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.28D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.94D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.78D-05. 27 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.25D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.16D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 210 with 39 vectors. Isotropic polarizability for W= 0.000000 50.85 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31544 -14.31544 -14.31544 -6.74678 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88855 -0.83511 -0.83511 -0.55129 Alpha occ. eigenvalues -- -0.52458 -0.52457 -0.43393 -0.43392 -0.43199 Alpha occ. eigenvalues -- -0.38650 -0.36132 -0.31999 -0.31999 -0.27590 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08955 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12498 0.16896 0.19640 0.19640 0.24247 Alpha virt. eigenvalues -- 0.27177 0.27177 0.28696 0.34576 0.34577 Alpha virt. eigenvalues -- 0.42102 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50090 0.55303 0.55303 0.63683 0.67024 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79022 0.79022 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87416 0.88021 0.88498 0.88905 Alpha virt. eigenvalues -- 0.88905 1.02088 1.07238 1.07238 1.09348 Alpha virt. eigenvalues -- 1.11048 1.12917 1.20949 1.20950 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30871 1.30872 1.31032 1.42175 Alpha virt. eigenvalues -- 1.42176 1.49857 1.66288 1.74483 1.74484 Alpha virt. eigenvalues -- 1.80259 1.80260 1.84789 1.84790 1.91399 Alpha virt. eigenvalues -- 1.93280 1.93281 1.98893 2.14883 2.14883 Alpha virt. eigenvalues -- 2.29923 2.32515 2.33073 2.33073 2.34730 Alpha virt. eigenvalues -- 2.34730 2.35642 2.37699 2.37699 2.44106 Alpha virt. eigenvalues -- 2.47252 2.49639 2.49640 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71119 2.71120 2.73524 2.90066 2.90066 Alpha virt. eigenvalues -- 2.90143 3.11293 3.14820 3.14821 3.15235 Alpha virt. eigenvalues -- 3.44242 3.44243 3.56543 3.62927 3.62928 Alpha virt. eigenvalues -- 4.02026 4.16610 4.16610 4.31356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455385 -0.000108 -0.000108 0.002246 0.002246 0.356161 2 H -0.000108 0.455385 -0.000108 0.002246 0.356159 0.002246 3 H -0.000108 -0.000108 0.455389 0.356160 0.002246 0.002246 4 N 0.002246 0.002246 0.356160 6.334942 -0.026707 -0.026707 5 N 0.002246 0.356159 0.002246 -0.026707 6.334967 -0.026702 6 N 0.356161 0.002246 0.002246 -0.026707 -0.026702 6.334951 7 B 0.000833 -0.030053 -0.030054 0.460224 0.460218 -0.017042 8 H 0.000008 -0.003447 -0.003448 -0.037298 -0.037300 -0.000062 9 B -0.030051 -0.030050 0.000833 -0.017042 0.460211 0.460213 10 H -0.003447 -0.003447 0.000008 -0.000062 -0.037299 -0.037299 11 B -0.030054 0.000833 -0.030052 0.460212 -0.017042 0.460227 12 H -0.003448 0.000008 -0.003447 -0.037300 -0.000062 -0.037298 7 8 9 10 11 12 1 H 0.000833 0.000008 -0.030051 -0.003447 -0.030054 -0.003448 2 H -0.030053 -0.003447 -0.030050 -0.003447 0.000833 0.000008 3 H -0.030054 -0.003448 0.000833 0.000008 -0.030052 -0.003447 4 N 0.460224 -0.037298 -0.017042 -0.000062 0.460212 -0.037300 5 N 0.460218 -0.037300 0.460211 -0.037299 -0.017042 -0.000062 6 N -0.017042 -0.000062 0.460213 -0.037299 0.460227 -0.037298 7 B 3.477751 0.383130 -0.009040 0.002905 -0.009038 0.002905 8 H 0.383130 0.779487 0.002905 -0.000098 0.002905 -0.000098 9 B -0.009040 0.002905 3.477725 0.383128 -0.009035 0.002905 10 H 0.002905 -0.000098 0.383128 0.779482 0.002905 -0.000098 11 B -0.009038 0.002905 -0.009035 0.002905 3.477741 0.383130 12 H 0.002905 -0.000098 0.002905 -0.000098 0.383130 0.779485 Mulliken charges: 1 1 H 0.250337 2 H 0.250336 3 H 0.250334 4 N -0.470916 5 N -0.470936 6 N -0.470933 7 B 0.307258 8 H -0.086684 9 B 0.307296 10 H -0.086677 11 B 0.307266 12 H -0.086682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220582 5 N -0.220599 6 N -0.220596 7 B 0.220574 9 B 0.220619 11 B 0.220584 APT charges: 1 1 H 0.188738 2 H 0.188747 3 H 0.188739 4 N -0.820311 5 N -0.820351 6 N -0.820327 7 B 0.837924 8 H -0.206324 9 B 0.837907 10 H -0.206329 11 B 0.837911 12 H -0.206324 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N -0.631572 5 N -0.631604 6 N -0.631590 7 B 0.631600 9 B 0.631578 11 B 0.631587 Electronic spatial extent (au): = 476.2105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2428 YY= -33.2428 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9566 YYY= -11.2527 ZZZ= 0.0000 XYY= -8.9565 XXY= 11.2531 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8647 YYYY= -303.8627 ZZZZ= -36.6053 XXXY= -0.0001 XXXZ= -0.0010 YYYX= 0.0001 YYYZ= -0.0011 ZZZX= -0.0010 ZZZY= -0.0011 XXYY= -101.2882 XXZZ= -61.7506 YYZZ= -61.7499 XXYZ= -0.0003 YYXZ= -0.0004 ZZXY= 0.0001 N-N= 1.977550258202D+02 E-N=-9.595134074552D+02 KE= 2.403805384891D+02 Exact polarizability: 62.446 0.001 62.447 0.000 0.000 27.644 Approx polarizability: 84.828 0.000 84.827 0.000 0.000 40.294 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.7385 -1.2062 -0.0009 -0.0001 0.0002 6.6430 Low frequencies --- 289.5220 289.6665 404.7099 Diagonal vibrational polarizability: 7.3561949 7.3564057 14.0860599 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 A A A Frequencies -- 289.5219 289.6664 404.7099 Red. masses -- 2.9256 2.9256 1.9271 Frc consts -- 0.1445 0.1446 0.1860 IR Inten -- 0.0000 0.0000 23.4627 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.09 0.00 0.00 0.26 0.00 0.00 -0.16 2 1 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 -0.16 3 1 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 -0.16 4 7 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 0.13 5 7 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 0.13 6 7 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 0.13 7 5 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 -0.10 8 1 0.00 0.00 -0.22 0.00 0.00 0.66 0.00 0.00 -0.53 9 5 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 -0.10 10 1 0.00 0.00 0.68 0.00 0.00 -0.14 0.00 0.00 -0.53 11 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 -0.10 12 1 0.00 0.00 -0.46 0.00 0.00 -0.52 0.00 0.00 -0.53 4 5 6 A A A Frequencies -- 525.1333 525.1847 710.8827 Red. masses -- 6.4517 6.4515 1.1574 Frc consts -- 1.0482 1.0484 0.3446 IR Inten -- 0.6284 0.6279 0.0011 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.07 0.00 0.23 -0.27 0.00 0.00 0.00 -0.60 2 1 0.32 0.15 0.00 0.15 -0.13 0.00 0.00 0.00 -0.16 3 1 0.18 0.23 0.00 0.07 -0.27 0.00 0.00 0.00 0.76 4 7 -0.06 0.28 0.00 -0.18 -0.22 0.00 0.00 0.00 -0.07 5 7 0.35 0.06 0.00 0.05 0.20 0.00 0.00 0.00 0.02 6 7 -0.05 -0.19 0.00 0.29 -0.21 0.00 0.00 0.00 0.06 7 5 0.02 0.15 0.00 -0.28 0.22 0.00 0.00 0.00 -0.04 8 1 -0.23 -0.12 0.00 -0.21 0.28 0.00 0.00 0.00 0.10 9 5 0.03 -0.27 0.00 0.15 0.22 0.00 0.00 0.00 0.05 10 1 -0.23 -0.21 0.00 -0.12 0.28 0.00 0.00 0.00 -0.13 11 5 -0.34 -0.07 0.00 -0.06 -0.15 0.00 0.00 0.00 -0.01 12 1 -0.31 -0.17 0.00 -0.17 0.20 0.00 0.00 0.00 0.03 7 8 9 A A A Frequencies -- 711.1130 732.7664 864.6341 Red. masses -- 1.1574 1.2624 7.4077 Frc consts -- 0.3448 0.3994 3.2629 IR Inten -- 0.0018 59.6150 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.53 0.00 0.00 0.56 0.30 -0.28 0.00 2 1 0.00 0.00 0.78 0.00 0.00 0.57 -0.39 -0.12 0.00 3 1 0.00 0.00 -0.25 0.00 0.00 0.56 0.09 0.40 0.00 4 7 0.00 0.00 0.02 0.00 0.00 0.02 0.09 0.39 0.00 5 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.39 -0.12 0.00 6 7 0.00 0.00 0.05 0.00 0.00 0.02 0.30 -0.28 0.00 7 5 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.01 0.00 0.00 8 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 9 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 -0.01 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.08 0.00 -0.02 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.01 0.00 10 11 12 A A A Frequencies -- 927.6386 927.6857 937.1194 Red. masses -- 1.4796 1.4795 1.4542 Frc consts -- 0.7502 0.7502 0.7524 IR Inten -- 0.0003 0.0000 236.3626 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.28 2 1 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.28 3 1 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.28 4 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 5 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 6 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 7 5 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 -0.10 8 1 0.00 0.00 -0.58 0.00 0.00 -0.51 0.00 0.00 0.49 9 5 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.10 10 1 0.00 0.00 0.74 0.00 0.00 -0.25 0.00 0.00 0.49 11 5 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.10 12 1 0.00 0.00 -0.15 0.00 0.00 0.76 0.00 0.00 0.49 13 14 15 A A A Frequencies -- 944.5907 944.6377 945.0097 Red. masses -- 1.6460 1.6463 5.6995 Frc consts -- 0.8653 0.8656 2.9989 IR Inten -- 0.0043 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.02 0.00 0.20 0.24 0.00 0.01 0.02 0.00 2 1 0.06 -0.30 0.00 -0.12 0.08 0.00 0.00 0.02 0.00 3 1 0.25 0.00 0.00 0.19 -0.12 0.00 0.00 -0.02 0.00 4 7 0.05 0.05 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 5 7 -0.02 -0.05 0.00 -0.08 -0.01 0.00 -0.01 0.00 0.00 6 7 -0.07 0.05 0.00 0.02 0.05 0.00 0.01 0.00 0.00 7 5 -0.10 0.07 0.00 0.05 0.10 0.00 0.30 -0.27 0.00 8 1 -0.18 0.00 0.00 0.45 0.53 0.00 0.34 -0.25 0.00 9 5 0.10 0.07 0.00 0.05 -0.12 0.00 0.09 0.38 0.00 10 1 0.55 -0.03 0.00 0.42 -0.21 0.00 0.10 0.40 0.00 11 5 -0.02 -0.11 0.00 -0.12 0.00 0.00 -0.39 -0.11 0.00 12 1 0.15 -0.65 0.00 -0.19 0.19 0.00 -0.42 -0.08 0.00 16 17 18 A A A Frequencies -- 1051.9500 1080.9071 1080.9318 Red. masses -- 1.0307 1.2604 1.2604 Frc consts -- 0.6720 0.8676 0.8677 IR Inten -- 0.0000 0.2001 0.2009 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.22 0.00 0.05 0.00 0.00 0.42 0.45 0.00 2 1 -0.09 0.29 0.00 -0.15 0.53 0.00 -0.11 0.26 0.00 3 1 0.29 -0.07 0.00 -0.51 0.10 0.00 0.32 -0.10 0.00 4 7 0.02 -0.01 0.00 -0.08 0.00 0.00 0.04 -0.04 0.00 5 7 -0.01 0.02 0.00 -0.01 0.09 0.00 -0.04 0.03 0.00 6 7 -0.02 -0.02 0.00 0.03 -0.02 0.00 0.06 0.07 0.00 7 5 0.01 0.01 0.00 0.04 -0.04 0.00 -0.02 -0.02 0.00 8 1 -0.33 -0.36 0.00 0.02 -0.05 0.00 -0.35 -0.38 0.00 9 5 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.04 0.00 10 1 0.48 -0.11 0.00 0.42 -0.12 0.00 -0.28 0.02 0.00 11 5 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.04 -0.02 0.00 12 1 -0.15 0.47 0.00 0.16 -0.43 0.00 0.03 -0.24 0.00 19 20 21 A A A Frequencies -- 1245.6627 1314.4424 1400.3523 Red. masses -- 4.3155 1.4711 1.9488 Frc consts -- 3.9453 1.4975 2.2516 IR Inten -- 0.0000 0.0000 11.0896 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.28 0.00 -0.35 -0.38 0.00 -0.15 -0.04 0.00 2 1 -0.11 0.37 0.00 -0.15 0.49 0.00 -0.19 0.41 0.00 3 1 0.38 -0.09 0.00 0.50 -0.11 0.00 -0.56 0.16 0.00 4 7 0.14 -0.03 0.00 -0.11 0.02 0.00 0.07 0.01 0.00 5 7 -0.04 0.14 0.00 0.03 -0.10 0.00 -0.04 -0.07 0.00 6 7 -0.10 -0.11 0.00 0.07 0.08 0.00 -0.05 0.07 0.00 7 5 -0.20 -0.21 0.00 0.01 0.01 0.00 -0.02 0.08 0.00 8 1 0.19 0.21 0.00 0.17 0.18 0.00 -0.14 -0.01 0.00 9 5 0.28 -0.06 0.00 -0.01 0.00 0.00 0.19 -0.02 0.00 10 1 -0.28 0.06 0.00 -0.24 0.05 0.00 -0.43 0.13 0.00 11 5 -0.08 0.27 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 12 1 0.08 -0.27 0.00 0.07 -0.23 0.00 -0.17 0.31 0.00 22 23 24 A A A Frequencies -- 1400.3779 1492.5634 1492.6140 Red. masses -- 1.9490 4.2245 4.2256 Frc consts -- 2.2519 5.5449 5.5466 IR Inten -- 11.1061 493.7353 493.7259 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 -0.45 0.00 -0.22 -0.11 0.00 -0.36 -0.44 0.00 2 1 0.06 -0.41 0.00 0.17 -0.58 0.00 0.11 -0.05 0.00 3 1 -0.20 -0.04 0.00 0.38 -0.01 0.00 -0.46 0.16 0.00 4 7 0.00 -0.08 0.00 -0.15 0.11 0.00 0.23 0.01 0.00 5 7 -0.07 0.03 0.00 -0.09 0.26 0.00 0.08 0.06 0.00 6 7 0.06 0.04 0.00 0.01 0.14 0.00 0.20 0.17 0.00 7 5 0.15 0.13 0.00 0.05 -0.18 0.00 -0.21 -0.13 0.00 8 1 -0.29 -0.35 0.00 0.20 -0.06 0.00 0.10 0.22 0.00 9 5 0.04 -0.08 0.00 0.13 -0.17 0.00 -0.23 -0.06 0.00 10 1 -0.16 -0.07 0.00 -0.18 -0.12 0.00 0.16 -0.16 0.00 11 5 -0.09 0.12 0.00 0.10 -0.24 0.00 -0.15 -0.08 0.00 12 1 0.02 -0.32 0.00 -0.05 0.24 0.00 -0.20 -0.03 0.00 25 26 27 A A A Frequencies -- 2640.9295 2640.9659 2650.8567 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5149 4.5151 4.5582 IR Inten -- 283.4641 283.4377 0.0017 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 2 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.03 -0.02 0.00 0.05 -0.05 0.00 -0.04 0.04 0.00 8 1 -0.29 0.27 0.00 -0.52 0.48 0.00 0.42 -0.39 0.00 9 5 -0.02 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 10 1 0.18 0.79 0.00 0.00 0.01 0.00 0.13 0.56 0.00 11 5 -0.04 -0.01 0.00 0.06 0.02 0.00 0.05 0.02 0.00 12 1 0.39 0.12 0.00 -0.67 -0.21 0.00 -0.55 -0.17 0.00 28 29 30 A A A Frequencies -- 3641.2227 3643.0346 3643.0705 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4117 8.4147 8.4149 IR Inten -- 0.0067 39.5447 39.5571 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.39 0.00 -0.23 0.21 0.00 0.56 -0.52 0.00 2 1 -0.55 -0.17 0.00 0.49 0.15 0.00 0.61 0.19 0.00 3 1 0.13 0.57 0.00 0.18 0.78 0.00 -0.03 -0.11 0.00 4 7 -0.01 -0.04 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 5 7 0.04 0.01 0.00 -0.04 -0.01 0.00 -0.04 -0.01 0.00 6 7 -0.03 0.03 0.00 0.02 -0.01 0.00 -0.04 0.04 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.50932 342.51386 685.02318 X 0.99984 -0.01780 -0.00001 Y 0.01780 0.99984 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25288 0.25288 0.12644 Rotational constants (GHZ): 5.26917 5.26910 2.63457 Zero-point vibrational energy 245833.6 (Joules/Mol) 58.75565 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.56 416.76 582.29 755.55 755.62 (Kelvin) 1022.80 1023.13 1054.29 1244.01 1334.66 1334.73 1348.30 1359.05 1359.12 1359.66 1513.52 1555.18 1555.22 1792.23 1891.19 2014.79 2014.83 2147.46 2147.54 3799.70 3799.76 3813.99 5238.90 5241.51 5241.56 Zero-point correction= 0.093633 (Hartree/Particle) Thermal correction to Energy= 0.098842 Thermal correction to Enthalpy= 0.099786 Thermal correction to Gibbs Free Energy= 0.065508 Sum of electronic and zero-point Energies= -242.590966 Sum of electronic and thermal Energies= -242.585757 Sum of electronic and thermal Enthalpies= -242.584813 Sum of electronic and thermal Free Energies= -242.619091 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.024 20.437 72.145 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.247 14.476 7.163 Vibration 1 0.686 1.693 1.477 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 0.738681D-30 -30.131543 -69.380441 Total V=0 0.864165D+13 12.936597 29.787614 Vib (Bot) 0.253644D-42 -42.595776 -98.080398 Vib (Bot) 1 0.660686D+00 -0.180005 -0.414476 Vib (Bot) 2 0.660305D+00 -0.180255 -0.415054 Vib (Bot) 3 0.438882D+00 -0.357652 -0.823525 Vib (Bot) 4 0.305928D+00 -0.514381 -1.184406 Vib (Bot) 5 0.305883D+00 -0.514444 -1.184552 Vib (V=0) 0.296731D+01 0.472364 1.087657 Vib (V=0) 1 0.132856D+01 0.123380 0.284093 Vib (V=0) 2 0.132825D+01 0.123281 0.283864 Vib (V=0) 3 0.116529D+01 0.066436 0.152974 Vib (V=0) 4 0.108617D+01 0.035897 0.082655 Vib (V=0) 5 0.108614D+01 0.035887 0.082634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101479D+06 5.006374 11.527603 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024973 -0.000023019 -0.000000031 2 1 -0.000033728 -0.000008030 0.000000008 3 1 0.000007177 0.000033084 -0.000000058 4 7 -0.000056819 -0.000254984 0.000000034 5 7 0.000235825 0.000081517 0.000000408 6 7 -0.000174390 0.000194670 0.000000201 7 5 -0.000183699 0.000164450 -0.000000220 8 1 0.000038121 -0.000036681 0.000000012 9 5 -0.000060517 -0.000256885 0.000000220 10 1 0.000012307 0.000051027 -0.000000344 11 5 0.000241756 0.000069820 -0.000000591 12 1 -0.000051007 -0.000014968 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256885 RMS 0.000105995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00861 0.00862 0.01378 0.02659 0.03931 Eigenvalues --- 0.03931 0.04351 0.04728 0.04731 0.05462 Eigenvalues --- 0.05463 0.08142 0.08143 0.13847 0.16577 Eigenvalues --- 0.16581 0.17014 0.17474 0.22390 0.32882 Eigenvalues --- 0.32883 0.60014 0.60016 0.71560 0.74269 Eigenvalues --- 0.99855 0.99868 1.15126 1.15132 1.15370 Angle between quadratic step and forces= 41.97 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000002 0.000001 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.36324 0.00002 0.00000 -0.00032 -0.00031 -3.36356 Y1 3.09582 -0.00002 0.00000 0.00030 0.00030 3.09612 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.36270 -0.00003 0.00000 0.00033 0.00033 4.36303 Y2 1.36470 -0.00001 0.00000 0.00018 0.00018 1.36488 Z2 0.00003 0.00000 0.00000 0.00001 0.00002 0.00005 X3 -0.99945 0.00001 0.00000 -0.00010 -0.00010 -0.99955 Y3 -4.46054 0.00003 0.00000 -0.00043 -0.00043 -4.46097 Z3 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 X4 -0.58223 -0.00006 0.00000 -0.00011 -0.00011 -0.58234 Y4 -2.59852 -0.00025 0.00000 -0.00055 -0.00055 -2.59907 Z4 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 X5 2.54153 0.00024 0.00000 0.00047 0.00047 2.54200 Y5 0.79503 0.00008 0.00000 0.00015 0.00015 0.79518 Z5 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 X6 -1.95929 -0.00017 0.00000 -0.00038 -0.00038 -1.95968 Y6 1.80348 0.00019 0.00000 0.00041 0.00041 1.80389 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.01752 -0.00018 0.00000 -0.00036 -0.00036 2.01716 Y7 -1.85711 0.00016 0.00000 0.00031 0.00031 -1.85680 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.67900 0.00004 0.00000 -0.00015 -0.00015 3.67885 Y8 -3.38646 -0.00004 0.00000 0.00014 0.00014 -3.38632 Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.59955 -0.00006 0.00000 -0.00013 -0.00013 0.59942 Y9 2.67579 -0.00026 0.00000 -0.00050 -0.00051 2.67528 Z9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 X10 1.09326 0.00001 0.00000 -0.00002 -0.00002 1.09324 Y10 4.87935 0.00005 0.00000 -0.00025 -0.00025 4.87910 Z10 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 X11 -2.61708 0.00024 0.00000 0.00052 0.00052 -2.61656 Y11 -0.81867 0.00007 0.00000 0.00016 0.00016 -0.81851 Z11 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X12 -4.77227 -0.00005 0.00000 0.00025 0.00025 -4.77202 Y12 -1.49289 -0.00001 0.00000 0.00009 0.00009 -1.49280 Z12 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.626588D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d,p)|B3H6N3|SJP211|14 -Nov-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine|| borazine freq||0,1|H,-1.77975,1.638235,0.000001|H,2.308643,0.722168,0. 000016|H,-0.528885,-2.360415,-0.000014|N,-0.308103,-1.375077,-0.000008 |N,1.34492,0.420714,0.000006|N,-1.036814,0.954363,-0.000001|B,1.067625 ,-0.982741,0.000001|H,1.946842,-1.792039,0.000003|B,0.317269,1.415965, 0.000015|H,0.578527,2.58204,0.00004|B,-1.384898,-0.433221,-0.000014|H, -2.525376,-0.790004,-0.000036||Version=EM64W-G09RevD.01|State=1-A|HF=- 242.684599|RMSD=3.699e-009|RMSF=1.060e-004|ZeroPoint=0.0936331|Thermal =0.0988421|Dipole=-0.0000031,0.0000248,0.0000039|DipoleDeriv=0.1521947 ,0.027415,-0.0000003,0.0274214,0.1567365,-0.0000007,-0.0000007,-0.0000 019,0.2572817,0.1318556,-0.0156848,-0.0000012,-0.0156899,0.1770713,-0. 0000008,-0.0000024,-0.0000017,0.2573151,0.1793355,-0.0117532,-0.000000 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3 minutes 7.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 16:50:56 2013.