Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3464. 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 08-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\WFONG_BORAZ INE_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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 frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.42711 -2.61121 0.00024 H -2.47496 0.93572 0.00019 H 2.04782 1.67551 0.00024 B 1.12289 0.91873 0.00005 B -1.3571 0.51308 -0.00003 B 0.23421 -1.4318 0.00005 N -1.09083 -0.8925 -0.0001 H -1.87227 -1.53191 0.00043 N -0.22752 1.39092 -0.0001 H -0.39049 2.38738 0.00043 N 1.31835 -0.49843 -0.00007 H 2.2628 -0.85552 0.00002 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 0.427113 -2.611206 0.000244 2 1 0 -2.474958 0.935718 0.000189 3 1 0 2.047821 1.675513 0.000241 4 5 0 1.122890 0.918729 0.000049 5 5 0 -1.357100 0.513082 -0.000026 6 5 0 0.234205 -1.431796 0.000050 7 7 0 -1.090831 -0.892497 -0.000101 8 1 0 -1.872270 -1.531910 0.000425 9 7 0 -0.227518 1.390920 -0.000100 10 1 0 -0.390485 2.387383 0.000428 11 7 0 1.318350 -0.498430 -0.000072 12 1 0 2.262797 -0.855521 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.582869 0.000000 3 H 4.582865 4.582884 0.000000 4 B 3.597853 3.597888 1.195081 0.000000 5 B 3.597859 1.195085 3.597879 2.512946 0.000000 6 B 1.195082 3.597873 3.597857 2.512912 2.512927 7 N 2.293058 2.293072 4.055344 2.860262 1.430577 8 H 2.540087 2.540162 5.065044 3.869963 2.108884 9 N 4.055312 2.293076 2.293068 1.430582 1.430579 10 H 5.065013 2.540149 2.540097 2.108850 2.108874 11 N 2.293060 4.055363 2.293067 1.430575 2.860278 12 H 2.540111 5.065063 2.540147 2.108874 3.869978 6 7 8 9 10 6 B 0.000000 7 N 1.430582 0.000000 8 H 2.108853 1.009701 0.000000 9 N 2.860230 2.441168 3.353825 0.000000 10 H 3.869931 3.353818 4.190053 1.009701 0.000000 11 N 1.430574 2.441197 3.353824 2.441178 3.353809 12 H 2.108857 3.353832 4.190022 3.353829 4.190028 11 12 11 N 0.000000 12 H 1.009700 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 -0.394767 2.616292 0.000244 2 1 0 2.463189 -0.966273 0.000189 3 1 0 -2.068398 -1.650043 0.000241 4 5 0 -1.134173 -0.904763 0.000049 5 5 0 1.350647 -0.529836 -0.000026 6 5 0 -0.216469 1.434585 0.000050 7 7 0 1.101792 0.878930 -0.000101 8 1 0 1.891084 1.508624 0.000425 9 7 0 0.210288 -1.393629 -0.000100 10 1 0 0.360912 -2.392032 0.000428 11 7 0 -1.312081 0.514706 -0.000072 12 1 0 -2.252037 0.883457 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690368 5.2689163 2.6344883 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 197.7525986249 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) = -242.684598502 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 3.30D+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 4.06D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.75D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.27D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.29D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.82D-14 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 208 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. ********************************************************************** 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 -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43403 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38645 -0.36134 -0.31993 -0.31993 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16898 0.19642 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28693 0.34564 0.34564 Alpha virt. eigenvalues -- 0.42103 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63684 0.67020 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83801 0.87420 0.88029 0.88497 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12898 1.20962 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30854 1.30855 1.31026 1.42172 Alpha virt. eigenvalues -- 1.42173 1.49850 1.66279 1.74481 1.74481 Alpha virt. eigenvalues -- 1.80269 1.80270 1.84800 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93280 1.93282 1.98906 2.14877 2.14878 Alpha virt. eigenvalues -- 2.29926 2.32507 2.33076 2.33077 2.34722 Alpha virt. eigenvalues -- 2.34722 2.35662 2.37699 2.37699 2.44111 Alpha virt. eigenvalues -- 2.47259 2.49614 2.49615 2.59838 2.59838 Alpha virt. eigenvalues -- 2.71127 2.71127 2.73531 2.90048 2.90049 Alpha virt. eigenvalues -- 2.90135 3.11331 3.14808 3.14809 3.15229 Alpha virt. eigenvalues -- 3.44219 3.44221 3.56574 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02043 4.16627 4.16628 4.31317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779613 -0.000098 -0.000098 0.002908 0.002909 0.383122 2 H -0.000098 0.779610 -0.000098 0.002908 0.383123 0.002908 3 H -0.000098 -0.000098 0.779609 0.383122 0.002908 0.002908 4 B 0.002908 0.002908 0.383122 3.477719 -0.009024 -0.009026 5 B 0.002909 0.383123 0.002908 -0.009024 3.477732 -0.009029 6 B 0.383122 0.002908 0.002908 -0.009026 -0.009029 3.477716 7 N -0.037328 -0.037326 -0.000062 -0.017050 0.460201 0.460196 8 H -0.003446 -0.003446 0.000008 0.000833 -0.030046 -0.030045 9 N -0.000062 -0.037324 -0.037327 0.460201 0.460208 -0.017050 10 H 0.000008 -0.003446 -0.003446 -0.030047 -0.030047 0.000833 11 N -0.037327 -0.000062 -0.037327 0.460202 -0.017051 0.460206 12 H -0.003446 0.000008 -0.003446 -0.030046 0.000833 -0.030047 7 8 9 10 11 12 1 H -0.037328 -0.003446 -0.000062 0.000008 -0.037327 -0.003446 2 H -0.037326 -0.003446 -0.037324 -0.003446 -0.000062 0.000008 3 H -0.000062 0.000008 -0.037327 -0.003446 -0.037327 -0.003446 4 B -0.017050 0.000833 0.460201 -0.030047 0.460202 -0.030046 5 B 0.460201 -0.030046 0.460208 -0.030047 -0.017051 0.000833 6 B 0.460196 -0.030045 -0.017050 0.000833 0.460206 -0.030047 7 N 6.334879 0.356209 -0.026637 0.002242 -0.026627 0.002242 8 H 0.356209 0.455271 0.002242 -0.000108 0.002242 -0.000108 9 N -0.026637 0.002242 6.334862 0.356210 -0.026632 0.002242 10 H 0.002242 -0.000108 0.356210 0.455272 0.002242 -0.000108 11 N -0.026627 0.002242 -0.026632 0.002242 6.334861 0.356210 12 H 0.002242 -0.000108 0.002242 -0.000108 0.356210 0.455270 Mulliken charges: 1 1 H -0.086754 2 H -0.086757 3 H -0.086753 4 B 0.307299 5 B 0.307284 6 B 0.307308 7 N -0.470939 8 H 0.250393 9 N -0.470933 10 H 0.250393 11 N -0.470937 12 H 0.250395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.220547 5 B 0.220527 6 B 0.220554 7 N -0.220546 9 N -0.220539 11 N -0.220543 APT charges: 1 1 H -0.206440 2 H -0.206431 3 H -0.206438 4 B 0.838024 5 B 0.838028 6 B 0.837982 7 N -0.820489 8 H 0.188909 9 N -0.820477 10 H 0.188917 11 N -0.820506 12 H 0.188920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 B 0.631586 5 B 0.631598 6 B 0.631542 7 N -0.631580 9 N -0.631560 11 N -0.631586 Electronic spatial extent (au): = 476.2286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0014 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2453 YY= -33.2451 ZZ= -36.8211 XY= 0.0001 XZ= 0.0015 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1920 ZZ= -2.3839 XY= 0.0001 XZ= 0.0015 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2527 YYY= -12.9664 ZZZ= 0.0005 XYY= 6.2519 XXY= 12.9669 XXZ= 0.0020 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0055 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8687 YYYY= -303.8626 ZZZZ= -36.6048 XXXY= -0.0003 XXXZ= 0.0054 YYYX= 0.0012 YYYZ= -0.0110 ZZZX= 0.0013 ZZZY= -0.0005 XXYY= -101.2881 XXZZ= -61.7526 YYZZ= -61.7517 XXYZ= 0.0062 YYXZ= 0.0065 ZZXY= 0.0001 N-N= 1.977525986249D+02 E-N=-9.595077409514D+02 KE= 2.403805251049D+02 Exact polarizability: 62.442 0.001 62.442 0.000 0.000 27.642 Approx polarizability: 84.820 0.000 84.819 0.000 0.000 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 --- -8.9191 -5.9449 -0.0006 0.0006 0.0007 3.6494 Low frequencies --- 289.5328 289.6019 404.3988 Diagonal vibrational polarizability: 7.3604863 7.3604264 14.1261742 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 -- 289.5328 289.6019 404.3988 Red. masses -- 2.9261 2.9263 1.9265 Frc consts -- 0.1445 0.1446 0.1856 IR Inten -- 0.0000 0.0000 23.5936 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.62 0.00 0.00 -0.31 0.00 0.00 0.53 2 1 0.00 0.00 -0.04 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 -0.58 0.00 0.00 -0.39 0.00 0.00 0.53 4 5 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 0.10 5 5 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 0.10 6 5 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 0.10 7 7 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 -0.13 8 1 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.16 9 7 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.00 -0.13 10 1 0.00 0.00 0.24 0.00 0.00 -0.12 0.00 0.00 0.16 11 7 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 525.0426 525.1045 710.0923 Red. masses -- 6.4520 6.4516 1.1572 Frc consts -- 1.0479 1.0481 0.3438 IR Inten -- 0.6329 0.6320 0.0018 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.33 0.00 -0.24 0.14 0.00 0.00 0.00 0.13 2 1 -0.09 -0.24 0.00 -0.33 0.13 0.00 0.00 0.00 -0.05 3 1 -0.16 -0.29 0.00 -0.28 0.06 0.00 0.00 0.00 -0.08 4 5 -0.28 -0.14 0.00 -0.07 -0.20 0.00 0.00 0.00 0.03 5 5 0.05 0.12 0.00 -0.33 0.13 0.00 0.00 0.00 0.02 6 5 0.11 -0.30 0.00 0.09 0.19 0.00 0.00 0.00 -0.05 7 7 0.30 0.12 0.00 0.05 0.24 0.00 0.00 0.00 -0.04 8 1 0.18 0.26 0.00 0.24 0.00 0.00 0.00 0.00 0.47 9 7 -0.13 0.30 0.00 -0.13 -0.20 0.00 0.00 0.00 0.07 10 1 0.04 0.32 0.00 0.18 -0.15 0.00 0.00 0.00 -0.80 11 7 -0.07 -0.17 0.00 0.34 -0.14 0.00 0.00 0.00 -0.03 12 1 0.06 0.17 0.00 0.34 -0.13 0.00 0.00 0.00 0.32 7 8 9 A A A Frequencies -- 710.2771 732.3430 864.5762 Red. masses -- 1.1572 1.2617 7.4073 Frc consts -- 0.3440 0.3987 3.2623 IR Inten -- 0.0003 60.0372 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.02 0.00 2 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.02 -0.01 0.00 3 1 0.00 0.00 0.11 0.00 0.00 0.08 -0.02 -0.01 0.00 4 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 5 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 6 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.01 0.00 7 7 0.00 0.00 0.06 0.00 0.00 0.02 0.32 0.25 0.00 8 1 0.00 0.00 -0.65 0.00 0.00 0.57 0.32 0.26 0.00 9 7 0.00 0.00 0.01 0.00 0.00 0.02 0.06 -0.40 0.00 10 1 0.00 0.00 -0.09 0.00 0.00 0.56 0.06 -0.41 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.38 0.15 0.00 12 1 0.00 0.00 0.73 0.00 0.00 0.57 -0.38 0.15 0.00 10 11 12 A A A Frequencies -- 927.7865 927.7988 937.0879 Red. masses -- 1.4797 1.4797 1.4555 Frc consts -- 0.7504 0.7504 0.7530 IR Inten -- 0.0000 0.0000 235.9558 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.78 0.00 0.00 -0.04 0.00 0.00 -0.49 2 1 0.00 0.00 -0.43 0.00 0.00 -0.65 0.00 0.00 -0.49 3 1 0.00 0.00 -0.35 0.00 0.00 0.69 0.00 0.00 -0.49 4 5 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.10 5 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 0.10 6 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.10 7 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.06 8 1 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 0.28 9 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 0.28 11 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.06 12 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 944.6799 944.7336 945.0615 Red. masses -- 1.6465 1.6464 5.7219 Frc consts -- 0.8657 0.8658 3.0110 IR Inten -- 0.0044 0.0041 0.0004 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.17 0.00 0.64 0.04 0.00 -0.05 0.42 0.00 2 1 0.25 0.34 0.00 0.13 0.56 0.00 0.39 -0.14 0.00 3 1 -0.45 0.54 0.00 -0.06 -0.14 0.00 -0.33 -0.26 0.00 4 5 -0.08 0.08 0.00 -0.09 -0.09 0.00 -0.31 -0.25 0.00 5 5 0.12 0.02 0.00 -0.04 0.11 0.00 0.37 -0.14 0.00 6 5 -0.03 -0.13 0.00 0.11 -0.04 0.00 -0.06 0.39 0.00 7 7 -0.04 0.03 0.00 -0.07 -0.06 0.00 -0.01 -0.01 0.00 8 1 -0.21 0.25 0.00 -0.05 -0.09 0.00 0.01 0.01 0.00 9 7 -0.01 -0.08 0.00 0.05 -0.03 0.00 0.00 0.01 0.00 10 1 -0.12 -0.11 0.00 0.30 0.01 0.00 0.01 -0.01 0.00 11 7 0.08 0.00 0.00 -0.03 0.06 0.00 0.01 0.00 0.00 12 1 0.14 0.15 0.00 0.04 0.26 0.00 -0.01 0.01 0.00 16 17 18 A A A Frequencies -- 1052.0409 1080.7615 1080.7894 Red. masses -- 1.0305 1.2591 1.2591 Frc consts -- 0.6720 0.8665 0.8666 IR Inten -- 0.0000 0.2047 0.2051 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.07 0.00 0.29 0.00 0.00 -0.42 -0.09 0.00 2 1 -0.18 -0.46 0.00 -0.04 -0.23 0.00 -0.19 -0.42 0.00 3 1 -0.31 0.38 0.00 0.33 -0.40 0.00 -0.02 -0.06 0.00 4 5 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.04 -0.03 0.00 5 5 0.00 0.01 0.00 0.04 -0.03 0.00 -0.03 -0.01 0.00 6 5 -0.01 0.00 0.00 0.02 -0.04 0.00 -0.02 -0.03 0.00 7 7 -0.01 0.02 0.00 -0.06 0.08 0.00 -0.03 -0.02 0.00 8 1 -0.19 0.24 0.00 -0.38 0.48 0.00 -0.06 0.01 0.00 9 7 0.02 0.00 0.00 -0.05 -0.04 0.00 0.08 -0.01 0.00 10 1 0.30 0.05 0.00 -0.34 -0.08 0.00 0.51 0.06 0.00 11 7 -0.01 -0.02 0.00 0.04 0.03 0.00 0.02 0.09 0.00 12 1 -0.11 -0.28 0.00 0.13 0.24 0.00 0.19 0.52 0.00 19 20 21 A A A Frequencies -- 1245.7264 1314.0931 1400.2797 Red. masses -- 4.2999 1.4732 1.9471 Frc consts -- 3.9315 1.4989 2.2494 IR Inten -- 0.0000 0.0000 10.7193 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.04 0.00 0.24 0.04 0.00 0.19 -0.07 0.00 2 1 0.10 0.27 0.00 -0.09 -0.23 0.00 -0.03 -0.29 0.00 3 1 0.18 -0.22 0.00 -0.15 0.19 0.00 0.28 -0.37 0.00 4 5 -0.18 0.22 0.00 -0.01 0.01 0.00 -0.13 0.15 0.00 5 5 -0.10 -0.27 0.00 -0.01 -0.01 0.00 0.10 0.09 0.00 6 5 0.28 0.04 0.00 0.01 0.00 0.00 -0.07 -0.08 0.00 7 7 -0.09 0.11 0.00 -0.07 0.08 0.00 -0.05 0.05 0.00 8 1 -0.24 0.30 0.00 0.32 -0.40 0.00 0.37 -0.48 0.00 9 7 0.14 0.02 0.00 0.11 0.02 0.00 -0.02 -0.08 0.00 10 1 0.38 0.06 0.00 -0.51 -0.08 0.00 0.24 -0.05 0.00 11 7 -0.05 -0.14 0.00 -0.04 -0.10 0.00 0.08 0.02 0.00 12 1 -0.14 -0.36 0.00 0.19 0.48 0.00 -0.07 -0.37 0.00 22 23 24 A A A Frequencies -- 1400.3091 1492.4412 1492.5126 Red. masses -- 1.9473 4.2395 4.2393 Frc consts -- 2.2497 5.5636 5.5639 IR Inten -- 10.7094 494.2296 494.2104 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 -0.10 0.00 -0.19 -0.14 0.00 -0.16 0.14 0.00 2 1 -0.19 -0.32 0.00 0.19 -0.06 0.00 -0.08 -0.24 0.00 3 1 -0.12 -0.02 0.00 -0.07 0.23 0.00 0.21 0.02 0.00 4 5 -0.04 -0.07 0.00 0.21 -0.14 0.00 0.04 0.19 0.00 5 5 0.02 0.17 0.00 0.15 -0.08 0.00 0.11 0.24 0.00 6 5 0.19 0.00 0.00 0.23 -0.06 0.00 0.12 0.16 0.00 7 7 -0.06 -0.06 0.00 -0.19 0.17 0.00 0.01 -0.15 0.00 8 1 -0.12 0.01 0.00 0.30 -0.45 0.00 -0.24 0.16 0.00 9 7 0.07 -0.02 0.00 -0.24 0.02 0.00 -0.14 -0.10 0.00 10 1 -0.55 -0.12 0.00 0.50 0.13 0.00 0.34 -0.03 0.00 11 7 -0.03 0.07 0.00 -0.08 0.05 0.00 -0.11 -0.26 0.00 12 1 -0.23 -0.43 0.00 -0.10 0.00 0.00 0.22 0.57 0.00 25 26 27 A A A Frequencies -- 2640.1324 2640.1597 2650.0696 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5121 4.5122 4.5554 IR Inten -- 283.7168 283.7186 0.0010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.21 0.00 -0.12 0.78 0.00 -0.09 0.57 0.00 2 1 0.53 -0.21 0.00 -0.54 0.21 0.00 0.53 -0.21 0.00 3 1 0.61 0.49 0.00 0.17 0.13 0.00 -0.45 -0.36 0.00 4 5 -0.06 -0.05 0.00 -0.02 -0.01 0.00 0.04 0.03 0.00 5 5 -0.05 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 0.00 6 5 0.00 -0.02 0.00 0.01 -0.07 0.00 0.01 -0.06 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 3642.0109 3643.8180 3643.8564 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4154 8.4184 8.4185 IR Inten -- 0.0082 39.7455 39.7585 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.03 -0.03 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 8 1 0.46 0.37 0.00 0.63 0.50 0.00 -0.04 -0.03 0.00 9 7 -0.01 0.04 0.00 0.01 -0.03 0.00 0.01 -0.05 0.00 10 1 0.09 -0.56 0.00 -0.07 0.45 0.00 -0.10 0.67 0.00 11 7 0.04 -0.02 0.00 -0.02 0.01 0.00 0.05 -0.02 0.00 12 1 -0.53 0.21 0.00 0.34 -0.14 0.00 -0.68 0.27 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 5 and mass 11.00931 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 5 and mass 11.00931 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 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 -- 342.51824 342.52607 685.04430 X 0.99967 0.02577 0.00001 Y -0.02577 0.99967 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12644 Rotational constants (GHZ): 5.26904 5.26892 2.63449 Zero-point vibrational energy 245815.4 (Joules/Mol) 58.75128 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.57 416.67 581.84 755.42 755.51 (Kelvin) 1021.66 1021.93 1053.68 1243.93 1334.88 1334.89 1348.26 1359.18 1359.26 1359.73 1513.65 1554.97 1555.01 1792.32 1890.68 2014.69 2014.73 2147.29 2147.39 3798.56 3798.60 3812.85 5240.03 5242.63 5242.69 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099781 Thermal correction to Gibbs Free Energy= 0.065500 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= -242.619098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.442 72.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.243 14.480 7.167 Vibration 1 0.686 1.693 1.477 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.744718D-30 -30.128008 -69.372302 Total V=0 0.864824D+13 12.936928 29.788377 Vib (Bot) 0.255705D-42 -42.592261 -98.072305 Vib (Bot) 1 0.660658D+00 -0.180024 -0.414520 Vib (Bot) 2 0.660475D+00 -0.180144 -0.414796 Vib (Bot) 3 0.439320D+00 -0.357219 -0.822526 Vib (Bot) 4 0.306006D+00 -0.514270 -1.184150 Vib (Bot) 5 0.305953D+00 -0.514346 -1.184325 Vib (V=0) 0.296944D+01 0.472675 1.088374 Vib (V=0) 1 0.132853D+01 0.123373 0.284076 Vib (V=0) 2 0.132839D+01 0.123325 0.283966 Vib (V=0) 3 0.116558D+01 0.066544 0.153223 Vib (V=0) 4 0.108621D+01 0.035913 0.082693 Vib (V=0) 5 0.108618D+01 0.035902 0.082667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101483D+06 5.006394 11.527649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003492 -0.000019780 0.000001085 2 1 -0.000017025 0.000006875 -0.000000958 3 1 0.000015509 0.000013015 0.000001109 4 5 -0.000038129 -0.000034840 -0.000010213 5 5 0.000039504 -0.000017058 0.000002380 6 5 -0.000012348 0.000047060 -0.000010276 7 7 -0.000011517 -0.000018732 0.000021734 8 1 -0.000007839 -0.000003771 -0.000015556 9 7 0.000000734 0.000037305 0.000021724 10 1 -0.000003129 0.000008082 -0.000015614 11 7 0.000021633 -0.000016732 0.000005230 12 1 0.000009115 -0.000001425 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047060 RMS 0.000018688 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 --- 0.00862 0.00862 0.01377 0.02654 0.03931 Eigenvalues --- 0.03932 0.04350 0.04719 0.04721 0.05459 Eigenvalues --- 0.05460 0.08139 0.08141 0.13846 0.16579 Eigenvalues --- 0.16580 0.17010 0.17473 0.22393 0.32872 Eigenvalues --- 0.32873 0.60012 0.60014 0.71534 0.74272 Eigenvalues --- 0.99833 0.99842 1.15171 1.15175 1.15413 Angle between quadratic step and forces= 66.15 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000001 0.000122 0.000000 0.000012 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.80713 0.00000 0.00000 0.00001 0.00001 0.80713 Y1 -4.93446 -0.00002 0.00000 -0.00005 -0.00005 -4.93451 Z1 0.00046 0.00000 0.00000 -0.00041 -0.00029 0.00017 X2 -4.67699 -0.00002 0.00000 -0.00001 -0.00001 -4.67700 Y2 1.76825 0.00001 0.00000 -0.00002 -0.00002 1.76823 Z2 0.00036 0.00000 0.00000 -0.00020 -0.00002 0.00034 X3 3.86982 0.00002 0.00000 0.00001 0.00001 3.86983 Y3 3.16626 0.00001 0.00000 -0.00002 -0.00002 3.16624 Z3 0.00046 0.00000 0.00000 -0.00040 -0.00032 0.00013 X4 2.12195 -0.00004 0.00000 -0.00008 -0.00007 2.12188 Y4 1.73615 -0.00003 0.00000 -0.00006 -0.00007 1.73608 Z4 0.00009 -0.00001 0.00000 -0.00002 0.00008 0.00017 X5 -2.56455 0.00004 0.00000 0.00008 0.00008 -2.56447 Y5 0.96958 -0.00002 0.00000 -0.00002 -0.00002 0.96957 Z5 -0.00005 0.00000 0.00000 0.00018 0.00033 0.00028 X6 0.44258 -0.00001 0.00000 -0.00001 -0.00001 0.44257 Y6 -2.70570 0.00005 0.00000 0.00004 0.00004 -2.70566 Z6 0.00009 -0.00001 0.00000 -0.00002 0.00009 0.00019 X7 -2.06137 -0.00001 0.00000 -0.00003 -0.00003 -2.06140 Y7 -1.68657 -0.00002 0.00000 -0.00005 -0.00005 -1.68662 Z7 -0.00019 0.00002 0.00000 0.00030 0.00045 0.00026 X8 -3.53808 -0.00001 0.00000 -0.00007 -0.00007 -3.53815 Y8 -2.89489 0.00000 0.00000 -0.00002 -0.00002 -2.89491 Z8 0.00080 -0.00002 0.00000 -0.00068 -0.00052 0.00029 X9 -0.42995 0.00000 0.00000 -0.00002 -0.00001 -0.42996 Y9 2.62846 0.00004 0.00000 0.00013 0.00012 2.62858 Z9 -0.00019 0.00002 0.00000 0.00030 0.00043 0.00024 X10 -0.73791 0.00000 0.00000 -0.00005 -0.00004 -0.73795 Y10 4.51150 0.00001 0.00000 0.00013 0.00013 4.51163 Z10 0.00081 -0.00002 0.00000 -0.00069 -0.00056 0.00025 X11 2.49132 0.00002 0.00000 0.00006 0.00006 2.49138 Y11 -0.94190 -0.00002 0.00000 -0.00005 -0.00006 -0.94195 Z11 -0.00014 0.00001 0.00000 0.00019 0.00028 0.00015 X12 4.27607 0.00001 0.00000 0.00010 0.00010 4.27617 Y12 -1.61670 0.00000 0.00000 0.00001 0.00000 -1.61670 Z12 0.00004 0.00000 0.00000 -0.00002 0.00005 0.00010 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-2.892259D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d,p)|B3H6N3|WF710|08- Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||borazine frequency||0,1|H,0.427113,-2.611206,0.000244|H,-2.47 4958,0.935718,0.000189|H,2.047821,1.675513,0.000241|B,1.12289,0.918729 ,0.000049|B,-1.3571,0.513082,-0.000026|B,0.234205,-1.431796,0.00005|N, -1.090831,-0.892497,-0.000101|H,-1.87227,-1.53191,0.000425|N,-0.227518 ,1.39092,-0.0001|H,-0.390485,2.387383,0.000428|N,1.31835,-0.49843,-0.0 00072|H,2.262797,-0.855521,0.000023||Version=EM64W-G09RevD.01|State=1- A|HF=-242.6845985|RMSD=6.302e-009|RMSF=1.869e-005|ZeroPoint=0.0936261| Thermal=0.0988364|Dipole=0.0000349,-0.0000087,0.0005657|DipoleDeriv=-0 .1367562,0.0371163,0.000003,0.0371089,-0.3576475,0.0000229,-0.0000093, 0.0000246,-0.1249157,-0.3345559,0.0770892,0.000009,0.0770827,-0.159826 2,-0.0000034,0.0000353,-0.0000134,-0.1249095,-0.2702608,-0.114205,-0.0 000126,-0.1142064,-0.2241439,-0.0000189,-0.000023,-0.0000122,-0.124909 6,1.0613906,-0.0962076,0.0000635,-0.0961994,1.1002755,0.0000291,0.0000 563,0.0000218,0.352407,1.0071718,0.0649721,-0.000021,0.0649093,1.15442 16,0.0000081,0.0000042,-0.0000012,0.3524911,1.1738162,0.0312465,0.0000 287,0.0313242,0.9877433,-0.0000649,0.0000283,-0.0000551,0.3523861,-0.9 21099,0.3325627,-0.0000925,0.3325296,-1.0554273,-0.0000498,-0.0002346, -0.0001824,-0.4849397,0.149272,-0.026814,0.0000329,-0.0268258,0.160095 5,0.0000311,0.000118,0.0001207,0.2573584,-1.3098804,-0.1081046,-0.0000 361,-0.1080599,-0.6667106,0.0000987,-0.0000548,0.0002922,-0.4848386,0. 1806321,0.0087054,0.0000041,0.0087143,0.1287517,-0.0000453,0.0000089,- 0.000169,0.2573658,-0.733908,-0.2244626,0.0000336,-0.224474,-1.2427488 ,-0.0000124,0.0000905,-0.0000338,-0.4848607,0.1341775,0.0181017,-0.000 0126,0.0180964,0.1752167,0.0000048,-0.0000198,0.0000077,0.2573654|Pola r=62.442474,0.0007828,62.4421856,-0.0003952,0.0001461,27.6418312|PG=C0 1 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Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 08 15:41:32 2015.