Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2736. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- borazine freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.76688 0.26168 0.00046 H 0.76564 0.06514 0.00137 H 1.86192 2.35655 0.00026 H 0.7659 4.64804 -0.00154 H -1.76668 4.45177 -0.00221 H -3.20315 2.35681 -0.00131 B 0.16826 3.61309 -0.00106 B 0.16814 1.10017 0.00054 B -2.00805 2.35673 -0.00095 N 0.85222 2.35659 -0.00005 N -1.262 1.13608 0.00007 N -1.26186 3.57733 -0.00149 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 -1.766877 0.261676 0.000460 2 1 0 0.765635 0.065142 0.001373 3 1 0 1.861919 2.356550 0.000261 4 1 0 0.765895 4.648037 -0.001538 5 1 0 -1.766678 4.451771 -0.002209 6 1 0 -3.203152 2.356814 -0.001309 7 5 0 0.168264 3.613089 -0.001064 8 5 0 0.168144 1.100171 0.000540 9 5 0 -2.008045 2.356734 -0.000946 10 7 0 0.852220 2.356589 -0.000049 11 7 0 -1.261995 1.136080 0.000065 12 7 0 -1.261863 3.577325 -0.001494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540127 0.000000 3 H 4.190067 2.540156 0.000000 4 H 5.065086 4.582896 2.540115 0.000000 5 H 4.190096 5.065090 4.190068 2.540167 0.000000 6 H 2.540176 4.582907 5.065071 4.582907 2.540138 7 B 3.869980 3.597886 2.108876 1.195107 2.108883 8 B 2.108881 1.195107 2.108877 3.597869 3.869983 9 B 2.108894 3.597874 3.869964 3.597890 2.108895 10 N 3.353853 2.293083 1.009699 2.293074 3.353866 11 N 1.009697 2.293075 3.353861 4.055389 3.353881 12 N 3.353889 4.055390 3.353850 2.293082 1.009700 6 7 8 9 10 6 H 0.000000 7 B 3.597871 0.000000 8 B 3.597887 2.512919 0.000000 9 B 1.195107 2.512916 2.512917 0.000000 10 N 4.055372 1.430590 1.430576 2.860265 0.000000 11 N 2.293095 2.860282 1.430590 1.430590 2.441218 12 N 2.293087 1.430574 2.860283 1.430605 2.441218 11 12 11 N 0.000000 12 N 2.441246 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2689280 5.2688508 2.6344447 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7510163634 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. 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) = -242.684599691 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 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= 3.04D+00 4.34D-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 1.98D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.92D-05. 27 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.25D-11 1.41D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.16D-14 3.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 210 with 39 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. ********************************************************************** Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -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 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31992 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28691 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63682 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88029 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07216 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12897 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74479 1.74480 Alpha virt. eigenvalues -- 1.80269 1.80269 1.84801 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98904 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59837 2.59838 Alpha virt. eigenvalues -- 2.71125 2.71126 2.73530 2.90046 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11332 3.14805 3.14806 3.15227 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56575 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02041 4.16627 4.16628 4.31311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455261 -0.003445 -0.000107 0.000008 -0.000107 -0.003446 2 H -0.003445 0.779617 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455263 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779617 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455262 -0.003445 6 H -0.003446 -0.000098 0.000008 -0.000098 -0.003445 0.779617 7 B 0.000833 0.002908 -0.030045 0.383122 -0.030046 0.002908 8 B -0.030045 0.383122 -0.030046 0.002909 0.000833 0.002908 9 B -0.030047 0.002909 0.000833 0.002908 -0.030046 0.383123 10 N 0.002242 -0.037327 0.356211 -0.037329 0.002242 -0.000062 11 N 0.356213 -0.037329 0.002242 -0.000062 0.002242 -0.037325 12 N 0.002242 -0.000062 0.002242 -0.037327 0.356213 -0.037327 7 8 9 10 11 12 1 H 0.000833 -0.030045 -0.030047 0.002242 0.356213 0.002242 2 H 0.002908 0.383122 0.002909 -0.037327 -0.037329 -0.000062 3 H -0.030045 -0.030046 0.000833 0.356211 0.002242 0.002242 4 H 0.383122 0.002909 0.002908 -0.037329 -0.000062 -0.037327 5 H -0.030046 0.000833 -0.030046 0.002242 0.002242 0.356213 6 H 0.002908 0.002908 0.383123 -0.000062 -0.037325 -0.037327 7 B 3.477719 -0.009027 -0.009021 0.460189 -0.017048 0.460202 8 B -0.009027 3.477719 -0.009021 0.460200 0.460191 -0.017048 9 B -0.009021 -0.009021 3.477739 -0.017051 0.460201 0.460190 10 N 0.460189 0.460200 -0.017051 6.334881 -0.026627 -0.026627 11 N -0.017048 0.460191 0.460201 -0.026627 6.334868 -0.026631 12 N 0.460202 -0.017048 0.460190 -0.026627 -0.026631 6.334868 Mulliken charges: 1 1 H 0.250399 2 H -0.086759 3 H 0.250399 4 H -0.086759 5 H 0.250399 6 H -0.086762 7 B 0.307306 8 B 0.307306 9 B 0.307284 10 N -0.470943 11 N -0.470935 12 N -0.470935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220546 8 B 0.220547 9 B 0.220522 10 N -0.220545 11 N -0.220535 12 N -0.220535 APT charges: 1 1 H 0.188926 2 H -0.206445 3 H 0.188914 4 H -0.206445 5 H 0.188926 6 H -0.206445 7 B 0.838006 8 B 0.838007 9 B 0.838058 10 N -0.820523 11 N -0.820490 12 N -0.820489 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631562 8 B 0.631562 9 B 0.631612 10 N -0.631609 11 N -0.631564 12 N -0.631563 Electronic spatial extent (au): = 1355.7996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2455 YY= -33.2454 ZZ= -36.8213 XY= -0.0001 XZ= 0.0011 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1920 ZZ= -2.3839 XY= -0.0001 XZ= 0.0011 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.9706 YYY= -235.0426 ZZZ= 0.0543 XYY= 4.1279 XXY= -78.3505 XXZ= 0.0195 XZZ= 20.5174 YZZ= -86.7755 YYZ= 0.0011 XYZ= 0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.8901 YYYY= -1411.6948 ZZZZ= -36.6054 XXXY= 164.9006 XXXZ= -0.0779 YYYX= 29.1841 YYYZ= 0.1212 ZZZX= -0.0768 ZZZY= 0.2228 XXYY= -280.2191 XXZZ= -73.1858 YYZZ= -266.2545 XXYZ= 0.0602 YYXZ= 0.0435 ZZXY= 48.3526 N-N= 1.977510163634D+02 E-N=-9.595043243527D+02 KE= 2.403803195635D+02 Exact polarizability: 62.444 0.000 62.444 0.011 -0.022 27.642 Approx polarizability: 84.821 0.000 84.821 0.014 -0.028 40.291 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 --- -4.1701 -3.4721 0.0009 0.0010 0.0010 4.3853 Low frequencies --- 289.7154 289.7986 404.5250 Diagonal vibrational polarizability: 7.3606145 7.3606587 14.1244065 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 -- 289.7154 289.7986 404.5250 Red. masses -- 2.9264 2.9264 1.9266 Frc consts -- 0.1447 0.1448 0.1857 IR Inten -- 0.0000 0.0000 23.6090 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 0.16 2 1 0.00 0.00 0.60 0.00 0.00 -0.35 0.00 0.00 0.53 3 1 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.16 4 1 0.00 0.00 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 5 1 0.00 0.00 0.23 0.00 0.00 -0.14 0.00 0.00 0.16 6 1 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 0.53 7 5 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 8 5 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 9 5 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.10 10 7 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 12 7 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0753 525.0818 710.1198 Red. masses -- 6.4520 6.4519 1.1572 Frc consts -- 1.0481 1.0481 0.3438 IR Inten -- 0.6325 0.6318 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.06 0.00 -0.09 -0.32 0.00 0.00 0.00 0.72 2 1 0.28 -0.06 0.00 -0.03 0.33 0.00 0.00 0.00 0.11 3 1 -0.36 0.01 0.00 -0.02 -0.18 0.00 0.00 0.00 -0.06 4 1 0.28 0.03 0.00 0.06 0.33 0.00 0.00 0.00 -0.12 5 1 -0.23 0.09 0.00 0.07 -0.31 0.00 0.00 0.00 -0.66 6 1 0.36 -0.01 0.00 0.02 0.25 0.00 0.00 0.00 0.01 7 5 -0.02 0.20 0.00 0.21 0.25 0.00 0.00 0.00 0.05 8 5 0.00 -0.22 0.00 -0.21 0.23 0.00 0.00 0.00 -0.04 9 5 0.36 0.01 0.00 0.02 -0.13 0.00 0.00 0.00 0.00 10 7 -0.37 -0.01 0.00 -0.02 0.18 0.00 0.00 0.00 0.01 11 7 0.06 -0.22 0.00 -0.23 -0.24 0.00 0.00 0.00 -0.07 12 7 0.03 0.25 0.00 0.24 -0.22 0.00 0.00 0.00 0.06 7 8 9 A A A Frequencies -- 710.2181 732.3890 864.5528 Red. masses -- 1.1572 1.2617 7.4071 Frc consts -- 0.3439 0.3987 3.2620 IR Inten -- 0.0008 60.0542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.35 0.00 0.00 0.56 0.21 0.36 0.00 2 1 0.00 0.00 0.07 0.00 0.00 0.08 -0.01 0.02 0.00 3 1 0.00 0.00 0.80 0.00 0.00 0.57 -0.41 0.00 0.00 4 1 0.00 0.00 0.06 0.00 0.00 0.08 -0.01 -0.02 0.00 5 1 0.00 0.00 -0.45 0.00 0.00 0.56 0.21 -0.36 0.00 6 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.00 0.00 7 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 -0.01 0.00 8 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.01 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.41 0.00 0.00 11 7 0.00 0.00 0.03 0.00 0.00 0.02 0.20 0.35 0.00 12 7 0.00 0.00 0.04 0.00 0.00 0.02 0.20 -0.35 0.00 10 11 12 A A A Frequencies -- 927.8872 927.9018 937.1859 Red. masses -- 1.4797 1.4796 1.4555 Frc consts -- 0.7506 0.7506 0.7532 IR Inten -- 0.0003 0.0000 235.9316 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.28 2 1 0.00 0.00 -0.37 0.00 0.00 0.68 0.00 0.00 0.49 3 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 4 1 0.00 0.00 -0.41 0.00 0.00 -0.66 0.00 0.00 0.49 5 1 0.00 0.00 -0.09 0.00 0.00 0.16 0.00 0.00 -0.28 6 1 0.00 0.00 0.78 0.00 0.00 -0.02 0.00 0.00 0.49 7 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 8 5 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.10 9 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 11 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 12 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.7121 944.7426 945.0481 Red. masses -- 1.6467 1.6466 5.7227 Frc consts -- 0.8659 0.8659 3.0114 IR Inten -- 0.0038 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.18 0.00 -0.18 0.01 0.00 0.00 -0.01 0.00 2 1 0.49 0.36 0.00 0.37 0.08 0.00 0.21 -0.36 0.00 3 1 -0.10 0.00 0.00 0.00 0.32 0.00 0.01 0.00 0.00 4 1 0.50 -0.37 0.00 -0.36 0.07 0.00 0.21 0.36 0.00 5 1 0.22 0.18 0.00 0.18 0.01 0.00 0.00 0.01 0.00 6 1 -0.14 -0.01 0.00 0.00 0.70 0.00 -0.42 0.00 0.00 7 5 0.05 -0.10 0.00 -0.10 -0.07 0.00 0.20 0.34 0.00 8 5 0.05 0.11 0.00 0.11 -0.07 0.00 0.20 -0.34 0.00 9 5 -0.13 0.00 0.00 0.00 0.11 0.00 -0.40 0.00 0.00 10 7 -0.09 0.00 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 11 7 0.01 -0.06 0.00 -0.06 -0.05 0.00 0.00 0.01 0.00 12 7 0.01 0.06 0.00 0.06 -0.05 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 1052.0674 1080.7599 1080.7935 Red. masses -- 1.0305 1.2590 1.2591 Frc consts -- 0.6720 0.8664 0.8666 IR Inten -- 0.0000 0.2046 0.2035 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.15 0.00 0.47 -0.29 0.00 -0.26 0.11 0.00 2 1 -0.43 -0.25 0.00 -0.39 -0.19 0.00 -0.22 -0.18 0.00 3 1 0.00 0.30 0.00 -0.04 -0.03 0.00 0.00 0.62 0.00 4 1 0.43 -0.25 0.00 -0.41 0.21 0.00 0.18 -0.16 0.00 5 1 -0.26 -0.15 0.00 0.44 0.28 0.00 0.30 0.14 0.00 6 1 0.00 0.49 0.00 -0.05 0.02 0.00 0.00 -0.52 0.00 7 5 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.05 0.00 8 5 0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.04 0.00 9 5 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 10 7 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 0.10 0.00 11 7 0.02 -0.01 0.00 0.06 -0.06 0.00 -0.05 -0.01 0.00 12 7 -0.02 -0.01 0.00 0.06 0.06 0.00 0.06 0.00 0.00 19 20 21 A A A Frequencies -- 1245.7158 1314.0932 1400.2785 Red. masses -- 4.3013 1.4731 1.9468 Frc consts -- 3.9327 1.4988 2.2491 IR Inten -- 0.0000 0.0000 10.6662 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.19 0.00 0.44 -0.26 0.00 0.49 -0.23 0.00 2 1 0.25 0.14 0.00 0.21 0.12 0.00 0.37 0.15 0.00 3 1 0.00 0.39 0.00 0.00 0.51 0.00 0.09 -0.02 0.00 4 1 -0.25 0.14 0.00 -0.21 0.12 0.00 0.38 -0.16 0.00 5 1 -0.33 -0.19 0.00 -0.44 -0.26 0.00 0.47 0.22 0.00 6 1 0.00 -0.29 0.00 0.00 -0.24 0.00 0.10 -0.01 0.00 7 5 0.25 -0.14 0.00 -0.01 0.01 0.00 -0.14 0.12 0.00 8 5 -0.25 -0.14 0.00 0.01 0.01 0.00 -0.13 -0.12 0.00 9 5 0.00 0.29 0.00 0.00 -0.02 0.00 0.08 0.01 0.00 10 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.08 0.00 0.00 11 7 0.13 -0.07 0.00 -0.09 0.05 0.00 -0.04 0.07 0.00 12 7 -0.13 -0.07 0.00 0.09 0.05 0.00 -0.03 -0.07 0.00 22 23 24 A A A Frequencies -- 1400.3147 1492.4594 1492.4621 Red. masses -- 1.9472 4.2402 4.2386 Frc consts -- 2.2497 5.5646 5.5626 IR Inten -- 10.7326 494.2508 494.2101 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.21 0.00 0.52 -0.31 0.00 -0.09 -0.06 0.00 2 1 0.17 0.20 0.00 -0.04 -0.21 0.00 -0.23 -0.01 0.00 3 1 0.00 0.61 0.00 -0.08 -0.26 0.00 -0.04 0.55 0.00 4 1 -0.15 0.19 0.00 -0.21 0.14 0.00 0.11 0.16 0.00 5 1 0.24 0.23 0.00 0.26 0.24 0.00 0.46 0.21 0.00 6 1 0.00 0.47 0.00 0.18 0.11 0.00 0.09 -0.22 0.00 7 5 0.12 0.01 0.00 0.24 -0.12 0.00 0.07 0.16 0.00 8 5 -0.12 0.00 0.00 0.20 -0.05 0.00 0.14 0.19 0.00 9 5 0.00 -0.20 0.00 0.15 -0.12 0.00 0.07 0.24 0.00 10 7 0.00 -0.07 0.00 -0.08 0.12 0.00 -0.04 -0.25 0.00 11 7 0.07 0.05 0.00 -0.25 0.13 0.00 -0.03 -0.09 0.00 12 7 -0.07 0.04 0.00 -0.18 -0.01 0.00 -0.18 -0.16 0.00 25 26 27 A A A Frequencies -- 2640.0578 2640.0844 2649.9956 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5119 4.5120 4.5552 IR Inten -- 283.7435 283.7431 0.0010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.21 -0.37 0.00 -0.35 0.60 0.00 -0.29 0.50 0.00 3 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 0.19 0.34 0.00 0.36 0.62 0.00 -0.29 -0.50 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.81 0.00 0.00 0.02 0.00 0.00 0.57 0.00 0.00 7 5 -0.02 -0.03 0.00 -0.03 -0.06 0.00 0.03 0.05 0.00 8 5 -0.02 0.04 0.00 0.03 -0.06 0.00 0.03 -0.05 0.00 9 5 -0.08 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3642.1329 3643.9377 3643.9778 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4160 8.4189 8.4191 IR Inten -- 0.0092 39.7626 39.7647 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.49 0.00 0.10 0.18 0.00 0.40 0.69 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.59 0.00 0.00 0.78 0.00 0.00 0.22 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.29 0.50 0.00 0.30 -0.51 0.00 -0.28 0.48 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 11 7 0.02 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 12 7 0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52531 342.53033 685.05564 X -0.00381 0.99999 -0.00031 Y 0.99999 0.00381 0.00064 Z -0.00064 0.00031 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25286 0.12643 Rotational constants (GHZ): 5.26893 5.26885 2.63444 Zero-point vibrational energy 245821.1 (Joules/Mol) 58.75266 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.84 416.96 582.02 755.47 755.47 (Kelvin) 1021.70 1021.84 1053.74 1243.90 1335.02 1335.04 1348.40 1359.23 1359.27 1359.71 1513.69 1554.97 1555.02 1792.30 1890.68 2014.69 2014.74 2147.31 2147.32 3798.45 3798.49 3812.75 5240.21 5242.81 5242.86 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= 0.065503 Sum of electronic and zero-point Energies= -242.590971 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.619096 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.022 20.441 72.146 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.244 14.479 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 0.742465D-30 -30.129324 -69.375332 Total V=0 0.864220D+13 12.936624 29.787678 Vib (Bot) 0.254925D-42 -42.593588 -98.075360 Vib (Bot) 1 0.660176D+00 -0.180341 -0.415249 Vib (Bot) 2 0.659956D+00 -0.180485 -0.415582 Vib (Bot) 3 0.439142D+00 -0.357395 -0.822932 Vib (Bot) 4 0.305978D+00 -0.514310 -1.184243 Vib (Bot) 5 0.305972D+00 -0.514318 -1.184261 Vib (V=0) 0.296729D+01 0.472360 1.087650 Vib (V=0) 1 0.132815D+01 0.123247 0.283787 Vib (V=0) 2 0.132797D+01 0.123190 0.283655 Vib (V=0) 3 0.116547D+01 0.066500 0.153122 Vib (V=0) 4 0.108619D+01 0.035907 0.082679 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 0.101486D+06 5.006405 11.527674 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005499 -0.000007819 0.000000214 2 1 0.000005234 -0.000006974 0.000000627 3 1 0.000008316 -0.000000865 0.000000244 4 1 0.000003385 0.000008240 0.000000090 5 1 -0.000002656 0.000006324 0.000000047 6 1 -0.000008555 -0.000001058 -0.000000452 7 5 -0.000010002 -0.000031000 -0.000000598 8 5 -0.000021321 0.000024663 -0.000001828 9 5 0.000031573 0.000006205 0.000000570 10 7 0.000006157 0.000005798 0.000000453 11 7 0.000002700 -0.000007325 0.000000264 12 7 -0.000009332 0.000003811 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031573 RMS 0.000010323 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 --- 0.00863 0.00863 0.01378 0.02654 0.03932 Eigenvalues --- 0.03932 0.04350 0.04721 0.04722 0.05459 Eigenvalues --- 0.05460 0.08140 0.08140 0.13845 0.16583 Eigenvalues --- 0.16585 0.17011 0.17472 0.22398 0.32871 Eigenvalues --- 0.32873 0.60011 0.60012 0.71530 0.74270 Eigenvalues --- 0.99831 0.99836 1.15176 1.15179 1.15418 Angle between quadratic step and forces= 41.36 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 -0.000002 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.33891 -0.00001 0.00000 -0.00004 -0.00004 -3.33896 Y1 0.49450 -0.00001 0.00000 -0.00003 -0.00003 0.49446 Z1 0.00087 0.00000 0.00000 0.00001 0.00001 0.00088 X2 1.44684 0.00001 0.00000 0.00001 0.00001 1.44685 Y2 0.12310 -0.00001 0.00000 0.00003 0.00003 0.12313 Z2 0.00259 0.00000 0.00000 0.00002 0.00001 0.00261 X3 3.51852 0.00001 0.00000 0.00005 0.00005 3.51857 Y3 4.45323 0.00000 0.00000 -0.00002 -0.00002 4.45321 Z3 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 X4 1.44733 0.00000 0.00000 -0.00003 -0.00003 1.44730 Y4 8.78352 0.00001 0.00000 0.00000 0.00000 8.78352 Z4 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 X5 -3.33854 0.00000 0.00000 -0.00001 0.00000 -3.33854 Y5 8.41263 0.00001 0.00000 0.00005 0.00005 8.41268 Z5 -0.00417 0.00000 0.00000 0.00001 0.00001 -0.00417 X6 -6.05308 -0.00001 0.00000 0.00002 0.00002 -6.05306 Y6 4.45373 0.00000 0.00000 -0.00002 -0.00002 4.45371 Z6 -0.00247 0.00000 0.00000 -0.00002 -0.00002 -0.00249 X7 0.31797 -0.00001 0.00000 -0.00002 -0.00002 0.31795 Y7 6.82775 -0.00003 0.00000 -0.00006 -0.00006 6.82769 Z7 -0.00201 0.00000 0.00000 0.00000 -0.00001 -0.00202 X8 0.31775 -0.00002 0.00000 -0.00004 -0.00004 0.31771 Y8 2.07902 0.00002 0.00000 0.00005 0.00005 2.07907 Z8 0.00102 0.00000 0.00000 -0.00001 -0.00001 0.00101 X9 -3.79466 0.00003 0.00000 0.00006 0.00006 -3.79460 Y9 4.45358 0.00001 0.00000 0.00001 0.00001 4.45359 Z9 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 X10 1.61046 0.00001 0.00000 0.00003 0.00003 1.61050 Y10 4.45331 0.00001 0.00000 0.00001 0.00000 4.45331 Z10 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 X11 -2.38482 0.00000 0.00000 -0.00001 -0.00001 -2.38484 Y11 2.14688 -0.00001 0.00000 -0.00003 -0.00003 2.14685 Z11 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 X12 -2.38458 -0.00001 0.00000 -0.00002 -0.00002 -2.38460 Y12 6.76016 0.00000 0.00000 0.00003 0.00003 6.76019 Z12 -0.00282 0.00000 0.00000 0.00001 0.00001 -0.00281 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-3.715140D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d,p)|B3H6N3|WJ811|19- Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultra fine scf=conver=9||borazine freq||0,1|H,-1.766877,0.261676,0.00046|H,0 .765635,0.065142,0.001373|H,1.861919,2.35655,0.000261|H,0.765895,4.648 037,-0.001538|H,-1.766678,4.451771,-0.002209|H,-3.203152,2.356814,-0.0 01309|B,0.168264,3.613089,-0.001064|B,0.168144,1.100171,0.00054|B,-2.0 08045,2.356734,-0.000946|N,0.85222,2.356589,-0.000049|N,-1.261995,1.13 608,0.000065|N,-1.261863,3.577325,-0.001494||Version=EM64W-G09RevD.01| HF=-242.6845997|RMSD=4.373e-010|RMSF=1.032e-005|ZeroPoint=0.0936283|Th ermal=0.0988379|Dipole=-0.0000152,0.0000011,-0.0000006|DipoleDeriv=0.1 68386,-0.0236809,-0.0000131,-0.0236939,0.1410321,0.0000667,-0.0000133, 0.0000659,0.2573612,-0.188928,0.1008993,-0.0000842,0.1009028,-0.305486 4,0.0001467,-0.0000827,0.0001435,-0.1249205,0.1273432,0.0000024,-0.000 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