Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63831/Gau-8808.inp -scrdir=/home/scan-user-1/run/63831/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8809. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 18-Oct-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2709070.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5/1,2,3; 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=1,31=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 frequency ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 1.38914 0.35493 -0.22176 N 0.52469 1.18006 0.56467 B -0.84901 0.85968 0.80308 N -1.34951 -0.34486 0.21546 B -0.53997 -1.21478 -0.58105 N 0.82506 -0.83564 -0.77938 H 2.53334 0.64738 -0.40485 H 0.90034 2.02558 0.96896 H -1.54832 1.56781 1.4647 H -2.31647 -0.59153 0.36915 H -0.9852 -2.21506 -1.06029 H 1.41591 -1.43357 -1.3387 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 5 0 1.389144 0.354933 -0.221756 2 7 0 0.524689 1.180058 0.564673 3 5 0 -0.849007 0.859679 0.803083 4 7 0 -1.349513 -0.344862 0.215462 5 5 0 -0.539969 -1.214777 -0.581049 6 7 0 0.825061 -0.835636 -0.779379 7 1 0 2.533336 0.647375 -0.404845 8 1 0 0.900339 2.025578 0.968963 9 1 0 -1.548323 1.567810 1.464697 10 1 0 -2.316472 -0.591533 0.369146 11 1 0 -0.985200 -2.215063 -1.060295 12 1 0 1.415914 -1.433565 -1.338702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.430589 0.000000 3 B 2.512844 1.430567 0.000000 4 N 2.860265 2.441303 1.430638 0.000000 5 B 2.512878 2.860316 2.512905 1.430574 0.000000 6 N 1.430590 2.441254 2.860207 2.441176 1.430521 7 H 1.195081 2.293116 3.597834 4.055346 3.597758 8 H 2.108980 1.009687 2.108803 3.353891 3.870003 9 H 3.597764 2.292984 1.195084 2.293126 3.597867 10 H 3.869955 3.353947 2.108974 1.009691 2.108854 11 H 3.597991 4.055506 3.597883 2.293018 1.195190 12 H 2.108794 3.353825 3.869894 3.353847 2.108882 6 7 8 9 10 6 N 0.000000 7 H 2.292989 0.000000 8 H 3.353940 2.540368 0.000000 9 H 4.055291 4.582830 2.539931 0.000000 10 H 3.353793 5.065036 4.190098 2.540285 0.000000 11 H 2.293202 4.582932 5.065193 4.582883 2.539968 12 H 1.009687 2.539888 4.190084 5.064978 4.190044 11 12 11 H 0.000000 12 H 2.540393 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): 5.2691277 5.2687239 2.6344631 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7517175961 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597889 A.U. after 12 cycles Convg = 0.3571D-08 -V/T = 2.0096 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=27181057. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.49D+01 2.96D+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= 2.88D+00 4.72D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 2.95D-02 3.12D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.04D-05 1.65D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.36D-08 4.77D-05. 21 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.01D-11 1.35D-06. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.69D-14 4.09D-08. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31547 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83516 -0.55138 Alpha occ. eigenvalues -- -0.52457 -0.52455 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31993 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02422 0.02423 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16898 0.19642 0.19643 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28697 0.34560 0.34561 Alpha virt. eigenvalues -- 0.42104 0.45504 0.45506 0.47908 0.47909 Alpha virt. eigenvalues -- 0.50091 0.55308 0.55309 0.63684 0.67019 Alpha virt. eigenvalues -- 0.76385 0.76391 0.79017 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83801 0.87422 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07215 1.07216 1.09347 Alpha virt. eigenvalues -- 1.11086 1.12895 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30853 1.31026 1.42170 Alpha virt. eigenvalues -- 1.42173 1.49849 1.66277 1.74478 1.74482 Alpha virt. eigenvalues -- 1.80265 1.80272 1.84801 1.84804 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93282 1.98904 2.14874 2.14878 Alpha virt. eigenvalues -- 2.29927 2.32505 2.33076 2.33077 2.34717 Alpha virt. eigenvalues -- 2.34722 2.35664 2.37697 2.37700 2.44111 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49612 2.59838 2.59839 Alpha virt. eigenvalues -- 2.71125 2.71128 2.73531 2.90044 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11335 3.14801 3.14809 3.15227 Alpha virt. eigenvalues -- 3.44214 3.44217 3.56577 3.62921 3.62926 Alpha virt. eigenvalues -- 4.02043 4.16626 4.16632 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477695 0.460208 -0.009033 -0.017056 -0.009064 0.460185 2 N 0.460208 6.334829 0.460205 -0.026602 -0.017059 -0.026594 3 B -0.009033 0.460205 3.477716 0.460188 -0.009043 -0.017062 4 N -0.017056 -0.026602 0.460188 6.334919 0.460206 -0.026615 5 B -0.009064 -0.017059 -0.009043 0.460206 3.477746 0.460209 6 N 0.460185 -0.026594 -0.017062 -0.026615 0.460209 6.334864 7 H 0.383127 -0.037321 0.002908 -0.000062 0.002910 -0.037336 8 H -0.030044 0.356219 -0.030050 0.002241 0.000834 0.002242 9 H 0.002909 -0.037340 0.383121 -0.037328 0.002909 -0.000062 10 H 0.000834 0.002241 -0.030041 0.356218 -0.030043 0.002242 11 H 0.002908 -0.000062 0.002910 -0.037334 0.383121 -0.037318 12 H -0.030042 0.002241 0.000834 0.002242 -0.030045 0.356213 7 8 9 10 11 12 1 B 0.383127 -0.030044 0.002909 0.000834 0.002908 -0.030042 2 N -0.037321 0.356219 -0.037340 0.002241 -0.000062 0.002241 3 B 0.002908 -0.030050 0.383121 -0.030041 0.002910 0.000834 4 N -0.000062 0.002241 -0.037328 0.356218 -0.037334 0.002242 5 B 0.002910 0.000834 0.002909 -0.030043 0.383121 -0.030045 6 N -0.037336 0.002242 -0.000062 0.002242 -0.037318 0.356213 7 H 0.779610 -0.003445 -0.000098 0.000008 -0.000098 -0.003446 8 H -0.003445 0.455252 -0.003446 -0.000107 0.000008 -0.000108 9 H -0.000098 -0.003446 0.779644 -0.003445 -0.000098 0.000008 10 H 0.000008 -0.000107 -0.003445 0.455242 -0.003445 -0.000108 11 H -0.000098 0.000008 -0.000098 -0.003445 0.779630 -0.003444 12 H -0.003446 -0.000108 0.000008 -0.000108 -0.003444 0.455250 Mulliken atomic charges: 1 1 B 0.307373 2 N -0.470965 3 B 0.307348 4 N -0.471017 5 B 0.307319 6 N -0.470967 7 H -0.086757 8 H 0.250405 9 H -0.086773 10 H 0.250405 11 H -0.086778 12 H 0.250406 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220616 2 N -0.220560 3 B 0.220575 4 N -0.220612 5 B 0.220541 6 N -0.220561 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.838155 2 N -0.820591 3 B 0.838103 4 N -0.820447 5 B 0.838030 6 N -0.820564 7 H -0.206469 8 H 0.188901 9 H -0.206457 10 H 0.188917 11 H -0.206490 12 H 0.188913 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.631685 2 N -0.631690 3 B 0.631646 4 N -0.631531 5 B 0.631540 6 N -0.631651 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 476.2339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0016 Z= -0.0017 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4882 YY= -34.1717 ZZ= -35.6527 XY= 0.4739 XZ= -0.7647 YZ= 1.4925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9494 YY= 0.2659 ZZ= -1.2152 XY= 0.4739 XZ= -0.7647 YZ= 1.4925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0207 YYY= 7.0053 ZZZ= -1.9698 XYY= 7.8514 XXY= -5.9688 XXZ= 0.1069 XZZ= 4.1608 YZZ= -1.0114 YYZ= 1.8318 XYZ= 6.7674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -287.5541 YYYY= -240.5107 ZZZZ= -130.5215 XXXY= -16.0166 XXXZ= 25.8390 YYYX= -16.7685 YYYZ= -52.7392 ZZZX= 29.7165 ZZZY= -57.9390 XXYY= -87.8518 XXZZ= -70.6049 YYZZ= -59.2174 XXYZ= -17.3480 YYXZ= 10.1268 ZZXY= -7.9351 N-N= 1.977517175961D+02 E-N=-9.595057536808D+02 KE= 2.403804273990D+02 Exact polarizability: 60.078 4.621 53.444 -7.451 14.525 39.011 Approx polarizability: 81.789 5.909 73.305 -9.531 18.582 54.838 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 --- -15.8568 -13.3170 -0.0005 0.0007 0.0013 16.5751 Low frequencies --- 289.6345 289.9914 404.5204 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 -- 289.6344 289.9914 404.5203 Red. masses -- 2.9260 2.9265 1.9255 Frc consts -- 0.1446 0.1450 0.1856 IR Inten -- 0.0000 0.0000 23.7029 Atom AN X Y Z X Y Z X Y Z 1 5 0.06 -0.11 0.18 0.02 -0.03 0.05 -0.03 0.05 -0.08 2 7 -0.05 0.09 -0.15 0.04 -0.09 0.14 0.03 -0.06 0.10 3 5 -0.01 0.03 -0.04 -0.06 0.11 -0.18 -0.03 0.05 -0.08 4 7 0.06 -0.12 0.19 0.02 -0.04 0.06 0.03 -0.06 0.10 5 5 -0.04 0.08 -0.13 0.04 -0.08 0.13 -0.03 0.05 -0.08 6 7 -0.01 0.03 -0.05 -0.06 0.12 -0.19 0.03 -0.06 0.10 7 1 0.17 -0.34 0.55 0.05 -0.10 0.16 -0.14 0.27 -0.43 8 1 -0.05 0.10 -0.16 0.05 -0.09 0.15 -0.04 0.08 -0.13 9 1 -0.04 0.08 -0.13 -0.18 0.34 -0.56 -0.14 0.27 -0.43 10 1 0.07 -0.13 0.21 0.02 -0.04 0.06 -0.04 0.08 -0.13 11 1 -0.13 0.26 -0.41 0.12 -0.24 0.39 -0.14 0.27 -0.43 12 1 -0.02 0.03 -0.05 -0.07 0.13 -0.21 -0.04 0.08 -0.13 4 5 6 A A A Frequencies -- 525.0664 525.0856 709.2425 Red. masses -- 6.4503 6.4503 1.1571 Frc consts -- 1.0478 1.0478 0.3429 IR Inten -- 0.6291 0.6380 0.0028 Atom AN X Y Z X Y Z X Y Z 1 5 -0.11 0.08 0.08 0.33 0.11 -0.03 -0.01 0.02 -0.04 2 7 0.17 0.29 0.12 0.12 -0.11 -0.11 -0.02 0.03 -0.06 3 5 0.22 -0.09 -0.13 0.08 -0.21 -0.16 0.00 0.00 0.00 4 7 0.12 -0.12 -0.11 -0.33 -0.13 0.03 0.02 -0.03 0.05 5 5 -0.16 -0.29 -0.13 -0.08 0.10 0.09 0.01 -0.02 0.04 6 7 -0.25 0.07 0.12 -0.06 0.23 0.16 0.00 0.00 0.01 7 1 -0.06 -0.22 -0.12 0.34 0.03 -0.09 0.03 -0.06 0.09 8 1 0.09 0.30 0.16 -0.19 -0.04 0.04 0.19 -0.37 0.60 9 1 0.01 -0.26 -0.16 0.28 -0.04 -0.12 0.00 -0.01 0.01 10 1 0.07 0.17 0.08 -0.34 -0.04 0.08 -0.17 0.33 -0.53 11 1 -0.07 -0.30 -0.16 0.25 0.02 -0.07 -0.03 0.06 -0.10 12 1 -0.05 0.23 0.16 -0.25 0.08 0.13 -0.02 0.04 -0.06 7 8 9 A A A Frequencies -- 709.8708 731.9979 864.5106 Red. masses -- 1.1571 1.2613 7.4072 Frc consts -- 0.3435 0.3982 3.2617 IR Inten -- 0.0156 60.2363 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 -0.01 0.02 0.02 -0.04 0.07 -0.01 0.00 0.00 2 7 -0.01 0.02 -0.03 -0.01 0.01 -0.02 -0.15 -0.34 -0.16 3 5 -0.01 0.03 -0.04 0.02 -0.04 0.07 0.00 0.00 0.00 4 7 -0.01 0.02 -0.04 -0.01 0.01 -0.02 0.39 0.10 -0.06 5 5 0.01 -0.01 0.02 0.02 -0.05 0.07 0.00 0.01 0.00 6 7 0.02 -0.04 0.06 -0.01 0.01 -0.02 -0.24 0.24 0.22 7 1 -0.02 0.04 -0.06 -0.02 0.04 -0.07 -0.02 0.00 0.00 8 1 0.09 -0.17 0.28 -0.14 0.28 -0.46 -0.15 -0.34 -0.16 9 1 0.03 -0.07 0.11 -0.02 0.04 -0.06 0.01 -0.01 -0.01 10 1 0.12 -0.24 0.39 -0.15 0.29 -0.46 0.39 0.10 -0.06 11 1 -0.01 0.03 -0.04 -0.02 0.04 -0.07 0.01 0.02 0.01 12 1 -0.21 0.40 -0.65 -0.15 0.29 -0.47 -0.24 0.24 0.23 10 11 12 A A A Frequencies -- 927.7701 927.9252 937.0691 Red. masses -- 1.4799 1.4797 1.4566 Frc consts -- 0.7505 0.7507 0.7536 IR Inten -- 0.0207 0.0315 235.6167 Atom AN X Y Z X Y Z X Y Z 1 5 0.04 -0.08 0.14 0.00 -0.01 0.01 -0.03 0.05 -0.08 2 7 -0.01 0.01 -0.02 -0.01 0.02 -0.04 0.02 -0.03 0.05 3 5 -0.03 0.05 -0.08 0.04 -0.07 0.11 -0.03 0.05 -0.08 4 7 0.01 -0.03 0.04 0.00 0.00 0.00 0.02 -0.03 0.05 5 5 -0.02 0.03 -0.06 -0.04 0.08 -0.12 -0.03 0.05 -0.08 6 7 -0.01 0.02 -0.03 0.01 -0.02 0.03 0.02 -0.03 0.05 7 1 -0.20 0.40 -0.64 -0.02 0.04 -0.07 0.13 -0.25 0.40 8 1 0.02 -0.04 0.06 0.04 -0.09 0.14 -0.07 0.14 -0.22 9 1 0.11 -0.23 0.37 -0.16 0.33 -0.52 0.13 -0.25 0.40 10 1 -0.05 0.09 -0.15 0.00 0.01 -0.01 -0.07 0.14 -0.23 11 1 0.08 -0.16 0.26 0.18 -0.36 0.58 0.13 -0.26 0.41 12 1 0.03 -0.06 0.09 -0.04 0.07 -0.12 -0.07 0.14 -0.23 13 14 15 A A A Frequencies -- 944.5425 944.8499 944.9875 Red. masses -- 1.6558 1.6890 5.1769 Frc consts -- 0.8704 0.8884 2.7238 IR Inten -- 0.0037 0.0038 0.0015 Atom AN X Y Z X Y Z X Y Z 1 5 -0.11 -0.02 0.03 0.05 0.10 0.05 0.37 0.06 -0.08 2 7 0.01 -0.05 -0.04 -0.05 -0.05 -0.02 0.01 0.02 0.01 3 5 0.04 0.10 0.05 0.08 -0.02 -0.04 -0.26 0.22 0.22 4 7 -0.08 -0.02 0.02 0.01 0.04 0.02 0.02 -0.01 -0.01 5 5 0.04 -0.10 -0.07 -0.11 -0.11 -0.03 -0.11 -0.27 -0.13 6 7 0.01 0.05 0.02 0.06 -0.04 -0.04 -0.03 0.01 0.02 7 1 -0.13 0.05 0.07 -0.02 0.59 0.37 0.42 -0.11 -0.19 8 1 0.21 -0.10 -0.13 -0.21 -0.02 0.05 0.04 0.03 0.00 9 1 0.46 0.45 0.13 0.24 0.11 -0.01 -0.39 0.14 0.21 10 1 -0.10 0.01 0.04 -0.03 0.27 0.17 0.01 -0.09 -0.06 11 1 0.45 -0.20 -0.27 -0.45 -0.03 0.12 -0.07 -0.30 -0.17 12 1 0.21 0.21 0.06 0.14 0.02 -0.03 -0.07 -0.04 -0.01 16 17 18 A A A Frequencies -- 1051.9205 1080.5271 1080.6971 Red. masses -- 1.0304 1.2577 1.2593 Frc consts -- 0.6718 0.8652 0.8665 IR Inten -- 0.0001 0.2106 0.2047 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.01 0.00 -0.05 -0.01 0.01 0.01 0.02 0.01 2 7 0.02 0.00 -0.01 0.07 -0.03 -0.04 0.04 0.02 0.00 3 5 0.01 0.00 0.00 -0.03 0.01 0.02 -0.01 0.03 0.02 4 7 0.00 0.02 0.01 -0.03 -0.02 0.00 0.02 -0.08 -0.05 5 5 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 0.04 0.02 6 7 -0.02 -0.01 0.00 0.04 0.06 0.02 -0.06 -0.02 0.01 7 1 -0.06 0.41 0.27 -0.06 0.06 0.05 -0.05 0.42 0.28 8 1 0.27 -0.06 -0.12 0.51 -0.13 -0.24 0.20 -0.01 -0.07 9 1 -0.38 -0.31 -0.07 -0.32 -0.23 -0.04 0.23 0.23 0.07 10 1 -0.04 0.25 0.16 -0.02 -0.10 -0.05 0.08 -0.50 -0.34 11 1 0.44 -0.10 -0.20 -0.44 0.08 0.19 -0.14 0.08 0.09 12 1 -0.23 -0.19 -0.04 0.35 0.31 0.08 -0.32 -0.23 -0.04 19 20 21 A A A Frequencies -- 1245.7123 1313.8205 1400.0151 Red. masses -- 4.3037 1.4731 1.9453 Frc consts -- 3.9349 1.4981 2.2465 IR Inten -- 0.0002 0.0005 10.4140 Atom AN X Y Z X Y Z X Y Z 1 5 -0.04 0.24 0.16 0.00 0.01 0.01 -0.07 -0.03 0.00 2 7 0.13 -0.03 -0.06 0.10 -0.02 -0.04 0.05 -0.04 -0.04 3 5 -0.22 -0.18 -0.04 -0.01 -0.01 0.00 0.10 0.13 0.05 4 7 -0.02 0.12 0.08 -0.01 0.09 0.06 -0.08 -0.02 0.01 5 5 0.26 -0.06 -0.12 0.01 0.00 -0.01 0.15 -0.06 -0.09 6 7 -0.11 -0.09 -0.02 -0.08 -0.07 -0.02 0.02 0.07 0.03 7 1 0.04 -0.24 -0.16 -0.03 0.20 0.14 -0.10 0.00 0.03 8 1 0.34 -0.08 -0.16 -0.46 0.10 0.21 -0.50 0.08 0.21 9 1 0.22 0.18 0.04 -0.19 -0.15 -0.03 -0.33 -0.21 -0.02 10 1 -0.05 0.32 0.21 0.06 -0.42 -0.28 -0.09 0.02 0.04 11 1 -0.25 0.06 0.12 0.22 -0.05 -0.10 -0.39 0.05 0.15 12 1 -0.29 -0.24 -0.06 0.39 0.32 0.07 -0.42 -0.29 -0.04 22 23 24 A A A Frequencies -- 1400.4716 1492.2570 1492.3708 Red. masses -- 1.9476 4.2451 4.2504 Frc consts -- 2.2505 5.5696 5.5774 IR Inten -- 10.6290 494.3237 494.4342 Atom AN X Y Z X Y Z X Y Z 1 5 -0.03 0.17 0.11 0.13 0.14 0.04 0.11 -0.18 -0.14 2 7 -0.06 -0.06 -0.02 -0.16 -0.04 0.03 -0.19 0.09 0.12 3 5 0.12 0.03 -0.02 0.21 0.16 0.03 0.09 -0.11 -0.10 4 7 -0.01 0.06 0.04 -0.06 -0.13 -0.06 -0.07 0.20 0.14 5 5 -0.10 -0.04 0.01 0.18 0.09 0.00 0.17 -0.12 -0.13 6 7 0.07 -0.01 -0.03 -0.22 -0.17 -0.04 -0.05 0.06 0.05 7 1 0.05 -0.38 -0.25 0.18 -0.05 -0.09 0.06 0.21 0.11 8 1 0.21 -0.12 -0.14 0.26 -0.13 -0.16 0.47 -0.06 -0.19 9 1 -0.15 -0.21 -0.09 -0.19 -0.16 -0.04 0.12 -0.11 -0.11 10 1 0.07 -0.51 -0.33 -0.11 0.21 0.17 0.02 -0.46 -0.29 11 1 0.15 -0.12 -0.12 -0.06 0.17 0.12 -0.23 -0.05 0.04 12 1 -0.22 -0.26 -0.09 0.46 0.38 0.09 -0.07 0.04 0.05 25 26 27 A A A Frequencies -- 2639.4024 2639.8979 2649.5953 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5096 4.5114 4.5538 IR Inten -- 283.5432 283.7465 0.3188 Atom AN X Y Z X Y Z X Y Z 1 5 0.03 0.01 -0.01 -0.07 -0.02 0.01 -0.06 -0.01 0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 -0.03 0.03 0.02 -0.04 0.04 0.03 0.03 -0.03 -0.03 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.03 0.07 0.03 0.00 -0.01 -0.01 0.02 0.04 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.28 -0.07 0.05 0.71 0.18 -0.11 0.57 0.15 -0.09 8 1 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 9 1 0.28 -0.28 -0.26 0.38 -0.39 -0.36 -0.34 0.34 0.32 10 1 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.31 -0.69 -0.33 0.04 0.09 0.05 -0.20 -0.46 -0.22 12 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3642.0992 3643.8100 3644.0919 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4157 8.4183 8.4197 IR Inten -- 0.3621 39.7649 39.4284 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.02 0.04 0.02 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 -0.04 -0.01 0.01 -0.05 -0.01 0.01 0.02 0.01 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.02 -0.02 -0.02 0.00 0.00 0.00 0.04 -0.04 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.22 -0.51 -0.24 0.26 0.58 0.28 0.14 0.32 0.15 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.59 0.15 -0.09 0.68 0.17 -0.11 -0.31 -0.08 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.29 0.29 0.27 0.02 -0.03 -0.02 -0.51 0.51 0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 -- 342.51233 342.53858 685.05086 X 0.45659 0.85057 0.26087 Y 0.81393 -0.28096 -0.50851 Z 0.35923 -0.44451 0.82059 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25288 0.25286 0.12643 Rotational constants (GHZ): 5.26913 5.26872 2.63446 Zero-point vibrational energy 245795.2 (Joules/Mol) 58.74647 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.72 417.23 582.01 755.45 755.48 (Kelvin) 1020.44 1021.34 1053.18 1243.84 1334.85 1335.08 1348.23 1358.98 1359.43 1359.62 1513.48 1554.64 1554.88 1792.30 1890.29 2014.31 2014.96 2147.02 2147.19 3797.51 3798.22 3812.17 5240.16 5242.62 5243.03 Zero-point correction= 0.093618 (Hartree/Particle) Thermal correction to Energy= 0.098829 Thermal correction to Enthalpy= 0.099773 Thermal correction to Gibbs Free Energy= 0.065493 Sum of electronic and zero-point Energies= -242.590979 Sum of electronic and thermal Energies= -242.585769 Sum of electronic and thermal Enthalpies= -242.584825 Sum of electronic and thermal Free Energies= -242.619105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.016 20.445 72.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.238 14.483 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.692 1.474 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.750350D-30 -30.124736 -69.364769 Total V=0 0.864317D+13 12.936673 29.787790 Vib (Bot) 0.257635D-42 -42.588996 -98.064786 Vib (Bot) 1 0.660389D+00 -0.180200 -0.414926 Vib (Bot) 2 0.659448D+00 -0.180819 -0.416352 Vib (Bot) 3 0.439149D+00 -0.357388 -0.822916 Vib (Bot) 4 0.305986D+00 -0.514299 -1.184217 Vib (Bot) 5 0.305969D+00 -0.514323 -1.184272 Vib (V=0) 0.296766D+01 0.472414 1.087773 Vib (V=0) 1 0.132832D+01 0.123303 0.283915 Vib (V=0) 2 0.132757D+01 0.123057 0.283350 Vib (V=0) 3 0.116547D+01 0.066502 0.153125 Vib (V=0) 4 0.108620D+01 0.035909 0.082683 Vib (V=0) 5 0.108619D+01 0.035905 0.082675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101485D+06 5.006401 11.527664 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000018219 -0.000013257 0.000054558 2 7 0.000024591 -0.000009314 -0.000018344 3 5 0.000009783 -0.000046799 -0.000017057 4 7 -0.000007841 0.000018646 -0.000009751 5 5 -0.000055920 -0.000009713 -0.000000755 6 7 0.000017331 0.000041787 -0.000051152 7 1 0.000021562 0.000013632 -0.000003585 8 1 0.000002544 0.000007120 -0.000007801 9 1 -0.000022124 0.000015525 0.000006129 10 1 0.000000510 -0.000006589 0.000024436 11 1 0.000025423 0.000010704 0.000010188 12 1 0.000002361 -0.000021741 0.000013134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055920 RMS 0.000023085 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 0.00864 0.01378 0.02650 0.03931 Eigenvalues --- 0.03931 0.04348 0.04710 0.04720 0.05454 Eigenvalues --- 0.05459 0.08140 0.08142 0.13843 0.16579 Eigenvalues --- 0.16588 0.17011 0.17471 0.22404 0.32862 Eigenvalues --- 0.32873 0.59998 0.60015 0.71512 0.74261 Eigenvalues --- 0.99808 0.99834 1.15159 1.15195 1.15413 Angle between quadratic step and forces= 62.80 degrees. Linear search not attempted -- first point. TrRot= -0.000049 0.000078 -0.000136 -0.000001 0.000011 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.62510 -0.00002 0.00000 0.00017 0.00012 2.62522 Y1 0.67073 -0.00001 0.00000 -0.00017 -0.00010 0.67062 Z1 -0.41906 0.00005 0.00000 0.00033 0.00017 -0.41889 X2 0.99152 0.00002 0.00000 0.00004 0.00001 0.99153 Y2 2.22999 -0.00001 0.00000 -0.00001 0.00007 2.23005 Z2 1.06708 -0.00002 0.00000 -0.00010 -0.00025 1.06683 X3 -1.60439 0.00001 0.00000 -0.00001 -0.00004 -1.60443 Y3 1.62456 -0.00005 0.00000 -0.00001 0.00007 1.62463 Z3 1.51761 -0.00002 0.00000 -0.00019 -0.00031 1.51729 X4 -2.55021 -0.00001 0.00000 -0.00013 -0.00017 -2.55038 Y4 -0.65169 0.00002 0.00000 0.00001 0.00009 -0.65160 Z4 0.40716 -0.00001 0.00000 -0.00001 -0.00012 0.40705 X5 -1.02039 -0.00006 0.00000 -0.00017 -0.00023 -1.02063 Y5 -2.29560 -0.00001 0.00000 0.00017 0.00025 -2.29534 Z5 -1.09802 0.00000 0.00000 -0.00019 -0.00031 -1.09834 X6 1.55914 0.00002 0.00000 -0.00026 -0.00033 1.55881 Y6 -1.57912 0.00004 0.00000 0.00058 0.00065 -1.57847 Z6 -1.47281 -0.00005 0.00000 -0.00085 -0.00100 -1.47381 X7 4.78731 0.00002 0.00000 0.00050 0.00045 4.78776 Y7 1.22336 0.00001 0.00000 -0.00052 -0.00045 1.22291 Z7 -0.76505 0.00000 0.00000 0.00120 0.00101 -0.76404 X8 1.70139 0.00000 0.00000 0.00000 -0.00001 1.70138 Y8 3.82779 0.00001 0.00000 0.00007 0.00014 3.82793 Z8 1.83107 -0.00001 0.00000 -0.00021 -0.00036 1.83071 X9 -2.92591 -0.00002 0.00000 -0.00021 -0.00022 -2.92612 Y9 2.96273 0.00002 0.00000 0.00016 0.00024 2.96297 Z9 2.76788 0.00001 0.00000 -0.00038 -0.00049 2.76739 X10 -4.37750 0.00000 0.00000 0.00024 0.00019 -4.37730 Y10 -1.11784 -0.00001 0.00000 -0.00059 -0.00050 -1.11834 Z10 0.69758 0.00002 0.00000 0.00138 0.00129 0.69888 X11 -1.86176 0.00003 0.00000 0.00051 0.00043 -1.86133 Y11 -4.18586 0.00001 0.00000 -0.00031 -0.00022 -4.18609 Z11 -2.00367 0.00001 0.00000 0.00042 0.00030 -2.00337 X12 2.67569 0.00000 0.00000 -0.00011 -0.00019 2.67550 Y12 -2.70905 -0.00002 0.00000 -0.00030 -0.00023 -2.70928 Z12 -2.52978 0.00001 0.00000 0.00023 0.00007 -2.52971 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-8.161482D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 13:26:51 2012.