Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69580/Gau-12728.inp -scrdir=/home/scan-user-1/run/69580/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12729. 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. 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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 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 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3655117.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 2.09511 -1.20961 0. H 0. -2.64591 0. H -2.09511 -1.20961 0. H -2.29142 1.32295 0. H 0. 2.41922 0. H 2.29142 1.32295 0. B 1.25657 0.72548 0. B -1.25657 0.72548 0. B 0. -1.45096 0. N 0. 1.40948 0. N -1.22064 -0.70474 0. N 1.22064 -0.70474 0. 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 2.095105 -1.209610 0.000000 2 1 0 0.000000 -2.645905 0.000000 3 1 0 -2.095105 -1.209610 0.000000 4 1 0 -2.291421 1.322953 0.000000 5 1 0 0.000000 2.419219 0.000000 6 1 0 2.291421 1.322953 0.000000 7 5 0 1.256565 0.725478 0.000000 8 5 0 -1.256565 0.725478 0.000000 9 5 0 0.000000 -1.450956 0.000000 10 7 0 0.000000 1.409476 0.000000 11 7 0 -1.220642 -0.704738 0.000000 12 7 0 1.220642 -0.704738 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540159 0.000000 3 H 4.190210 2.540159 0.000000 4 H 5.065124 4.582842 2.540160 0.000000 5 H 4.190211 5.065124 4.190211 2.540159 0.000000 6 H 2.540160 4.582842 5.065124 4.582842 2.540159 7 B 2.108961 3.597941 3.870175 3.597941 2.108960 8 B 3.870175 3.597941 2.108961 1.194949 2.108960 9 B 2.108960 1.194949 2.108960 3.597941 3.870175 10 N 3.353964 4.055381 3.353964 2.293054 1.009743 11 N 3.353964 2.293054 1.009743 2.293054 3.353964 12 N 1.009743 2.293054 3.353964 4.055381 3.353964 6 7 8 9 10 6 H 0.000000 7 B 1.194949 0.000000 8 B 3.597941 2.513130 0.000000 9 B 3.597941 2.513130 2.513130 0.000000 10 N 2.293054 1.430667 1.430667 2.860432 0.000000 11 N 4.055381 2.860432 1.430667 1.430667 2.441284 12 N 2.293054 1.430667 2.860432 1.430667 2.441284 11 12 11 N 0.000000 12 N 2.441284 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095105 -1.209610 0.000000 2 1 0 0.000000 -2.645905 0.000000 3 1 0 -2.095105 -1.209610 0.000000 4 1 0 -2.291421 1.322953 0.000000 5 1 0 0.000000 2.419219 0.000000 6 1 0 2.291421 1.322952 0.000000 7 5 0 1.256565 0.725478 0.000000 8 5 0 -1.256565 0.725478 0.000000 9 5 0 0.000000 -1.450956 0.000000 10 7 0 0.000000 1.409476 0.000000 11 7 0 -1.220642 -0.704738 0.000000 12 7 0 1.220642 -0.704738 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684444 5.2684444 2.6342222 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7434155269 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1') (A1") (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. 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=27463306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684581836 A.U. after 11 cycles Convg = 0.4193D-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=27182011. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.89D+00 6.86D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-01 8.18D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.87D-03 1.19D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.03D-05 9.27D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.10D-07 4.69D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.79D-10 2.29D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.53D-13 1.00D-07. Inverted reduced A of dimension 103 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. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38648 -0.36130 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11326 3.14819 3.14819 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455291 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779578 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455291 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779578 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455291 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779578 7 B -0.030040 0.002907 0.000832 0.002907 -0.030040 0.383119 8 B 0.000832 0.002907 -0.030040 0.383119 -0.030040 0.002907 9 B -0.030040 0.383119 -0.030040 0.002907 0.000832 0.002907 10 N 0.002242 -0.000062 0.002242 -0.037326 0.356182 -0.037326 11 N 0.002242 -0.037326 0.356182 -0.037326 0.002242 -0.000062 12 N 0.356182 -0.037326 0.002242 -0.000062 0.002242 -0.037326 7 8 9 10 11 12 1 H -0.030040 0.000832 -0.030040 0.002242 0.002242 0.356182 2 H 0.002907 0.002907 0.383119 -0.000062 -0.037326 -0.037326 3 H 0.000832 -0.030040 -0.030040 0.002242 0.356182 0.002242 4 H 0.002907 0.383119 0.002907 -0.037326 -0.037326 -0.000062 5 H -0.030040 -0.030040 0.000832 0.356182 0.002242 0.002242 6 H 0.383119 0.002907 0.002907 -0.037326 -0.000062 -0.037326 7 B 3.477655 -0.009039 -0.009039 0.460181 -0.017042 0.460181 8 B -0.009039 3.477655 -0.009039 0.460181 0.460181 -0.017042 9 B -0.009039 -0.009039 3.477655 -0.017042 0.460181 0.460181 10 N 0.460181 0.460181 -0.017042 6.335080 -0.026637 -0.026637 11 N -0.017042 0.460181 0.460181 -0.026637 6.335080 -0.026637 12 N 0.460181 -0.017042 0.460181 -0.026637 -0.026637 6.335080 Mulliken atomic charges: 1 1 H 0.250385 2 H -0.086721 3 H 0.250385 4 H -0.086721 5 H 0.250385 6 H -0.086721 7 B 0.307416 8 B 0.307416 9 B 0.307416 10 N -0.471080 11 N -0.471080 12 N -0.471080 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220695 8 B 0.220695 9 B 0.220695 10 N -0.220695 11 N -0.220695 12 N -0.220695 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.188879 2 H -0.206394 3 H 0.188879 4 H -0.206400 5 H 0.188888 6 H -0.206400 7 B 0.838015 8 B 0.838015 9 B 0.838009 10 N -0.820554 11 N -0.820508 12 N -0.820508 Sum of APT charges= -0.00008 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B 0.631615 8 B 0.631615 9 B 0.631614 10 N -0.631666 11 N -0.631629 12 N -0.631629 Sum of APT charges= -0.00008 Electronic spatial extent (au): = 476.2613 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= -33.2436 YY= -33.2436 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3918 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3918 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8727 YYYY= -303.8727 ZZZZ= -36.6048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2909 XXZZ= -61.7554 YYZZ= -61.7554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977434155269D+02 E-N=-9.594892181052D+02 KE= 2.403796608982D+02 Symmetry A1 KE= 1.512549731611D+02 Symmetry A2 KE= 2.950889197785D+00 Symmetry B1 KE= 8.093662557610D+01 Symmetry B2 KE= 5.237172963161D+00 Exact polarizability: 62.446 0.000 62.445 0.000 0.000 27.638 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.288 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.7010 -12.4894 -9.0645 -0.0099 0.0374 0.0776 Low frequencies --- 289.1171 289.1263 403.9186 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 E" E" A2" Frequencies -- 289.1170 289.1262 403.9186 Red. masses -- 2.9291 2.9292 1.9267 Frc consts -- 0.1443 0.1443 0.1852 IR Inten -- 0.0000 0.0000 23.8604 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 2 1 0.00 0.00 -0.07 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.16 4 1 0.00 0.00 0.63 0.00 0.00 -0.29 0.00 0.00 0.53 5 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 -0.57 0.00 0.00 -0.41 0.00 0.00 0.53 7 5 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.10 8 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 9 5 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.13 12 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8207 524.8224 708.8427 Red. masses -- 6.4521 6.4521 1.1571 Frc consts -- 1.0471 1.0471 0.3426 IR Inten -- 0.6382 0.6381 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.21 0.00 -0.15 -0.12 0.00 0.00 0.00 0.77 2 1 0.19 -0.23 0.00 0.17 0.27 0.00 0.00 0.00 0.03 3 1 -0.19 0.09 0.00 -0.27 -0.22 0.00 0.00 0.00 -0.57 4 1 0.28 -0.22 0.00 0.18 0.18 0.00 0.00 0.00 -0.13 5 1 -0.14 0.24 0.00 -0.12 -0.27 0.00 0.00 0.00 -0.21 6 1 0.22 -0.15 0.00 0.25 0.24 0.00 0.00 0.00 0.09 7 5 0.04 0.17 0.00 0.32 0.13 0.00 0.00 0.00 -0.04 8 5 0.32 -0.16 0.00 0.00 -0.15 0.00 0.00 0.00 0.05 9 5 -0.10 -0.24 0.00 -0.09 0.27 0.00 0.00 0.00 -0.01 10 7 0.14 0.24 0.00 0.12 -0.28 0.00 0.00 0.00 0.02 11 7 -0.02 -0.21 0.00 -0.33 -0.12 0.00 0.00 0.00 0.05 12 7 -0.33 0.15 0.00 0.03 0.19 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 708.8829 731.2090 864.3528 Red. masses -- 1.1571 1.2620 7.4068 Frc consts -- 0.3426 0.3975 3.2603 IR Inten -- 0.0000 60.1415 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.56 -0.36 0.21 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.02 0.00 3 1 0.00 0.00 -0.56 0.00 0.00 0.56 0.36 0.21 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 -0.01 0.00 5 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 -0.41 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 -0.01 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 -0.41 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 0.20 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.7442 927.7453 936.9381 Red. masses -- 1.4790 1.4790 1.4550 Frc consts -- 0.7500 0.7500 0.7525 IR Inten -- 0.0000 0.0000 235.7015 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.27 2 1 0.00 0.00 -0.10 0.00 0.00 0.77 0.00 0.00 0.49 3 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.27 4 1 0.00 0.00 -0.62 0.00 0.00 -0.47 0.00 0.00 0.49 5 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.27 6 1 0.00 0.00 0.72 0.00 0.00 -0.30 0.00 0.00 0.49 7 5 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 -0.10 8 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 9 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 12 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.4482 944.4548 944.8555 Red. masses -- 1.6473 1.6472 5.7233 Frc consts -- 0.8657 0.8657 3.0104 IR Inten -- 0.0041 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.28 0.00 -0.08 0.06 0.00 0.01 -0.01 0.00 2 1 0.33 -0.12 0.00 0.62 0.06 0.00 0.00 -0.42 0.00 3 1 -0.16 0.11 0.00 0.09 -0.26 0.00 -0.01 -0.01 0.00 4 1 0.35 0.61 0.00 -0.11 0.09 0.00 -0.37 0.20 0.00 5 1 0.15 -0.08 0.00 0.29 0.04 0.00 0.00 0.01 0.00 6 1 -0.29 0.26 0.00 0.24 -0.55 0.00 0.37 0.21 0.00 7 5 -0.12 0.00 0.00 -0.01 -0.12 0.00 0.34 0.20 0.00 8 5 0.06 0.09 0.00 -0.11 0.07 0.00 -0.34 0.20 0.00 9 5 0.05 -0.12 0.00 0.10 0.06 0.00 0.00 -0.40 0.00 10 7 0.02 -0.08 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 11 7 -0.08 -0.02 0.00 -0.02 -0.06 0.00 0.01 0.00 0.00 12 7 0.03 0.04 0.00 -0.08 0.05 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8371 1080.5788 1080.5826 Red. masses -- 1.0305 1.2594 1.2594 Frc consts -- 0.6717 0.8665 0.8664 IR Inten -- 0.0000 0.1974 0.1982 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.08 0.21 0.00 0.30 0.49 0.00 2 1 0.49 0.00 0.00 -0.51 0.01 0.00 -0.08 -0.05 0.00 3 1 -0.15 0.26 0.00 0.17 -0.35 0.00 -0.26 0.41 0.00 4 1 -0.25 -0.43 0.00 -0.14 -0.14 0.00 -0.23 -0.43 0.00 5 1 0.30 0.00 0.00 0.61 0.01 0.00 0.09 -0.04 0.00 6 1 -0.25 0.43 0.00 -0.20 0.26 0.00 0.17 -0.37 0.00 7 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 8 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.01 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 0.01 0.00 0.01 -0.04 0.00 11 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 12 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.1356 1313.9835 1400.0567 Red. masses -- 4.3427 1.4683 1.9473 Frc consts -- 3.9668 1.4936 2.2489 IR Inten -- 0.0000 0.0000 10.8875 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.23 0.25 0.00 2 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.47 0.01 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.21 -0.20 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 0.20 0.17 0.00 5 1 0.38 0.00 0.00 0.51 0.00 0.00 0.61 0.00 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.19 -0.14 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.01 0.11 0.00 8 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.00 -0.13 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.05 0.07 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.04 -0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.0708 1492.0779 1492.0799 Red. masses -- 1.9473 4.2306 4.2304 Frc consts -- 2.2489 5.5492 5.5491 IR Inten -- 10.8776 494.0195 494.0435 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.47 0.00 0.31 0.50 0.00 -0.01 0.16 0.00 2 1 -0.02 0.10 0.00 -0.08 0.19 0.00 -0.24 -0.06 0.00 3 1 -0.24 0.49 0.00 -0.26 0.32 0.00 0.17 -0.42 0.00 4 1 0.15 0.37 0.00 -0.16 -0.19 0.00 0.14 -0.14 0.00 5 1 -0.03 0.09 0.00 0.19 -0.09 0.00 0.58 0.03 0.00 6 1 -0.17 0.38 0.00 0.21 -0.07 0.00 0.02 0.23 0.00 7 5 0.12 -0.14 0.00 0.02 0.22 0.00 0.20 -0.11 0.00 8 5 -0.12 -0.13 0.00 0.10 0.24 0.00 0.17 -0.04 0.00 9 5 0.01 0.08 0.00 0.08 0.16 0.00 0.25 -0.05 0.00 10 7 0.00 0.08 0.00 -0.09 -0.09 0.00 -0.27 0.03 0.00 11 7 0.06 -0.04 0.00 0.03 -0.20 0.00 -0.16 0.15 0.00 12 7 -0.07 -0.03 0.00 -0.12 -0.25 0.00 -0.11 -0.01 0.00 25 26 27 E' E' A1' Frequencies -- 2640.9436 2640.9440 2650.8638 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5148 4.5148 4.5581 IR Inten -- 283.6142 283.5819 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 3 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 7 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 8 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 9 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 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 A1' E' E' Frequencies -- 3641.2073 3643.0294 3643.0305 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4116 8.4147 8.4147 IR Inten -- 0.0000 39.7029 39.6919 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 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 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 11 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 12 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 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 -- 342.55675 342.55675 685.11350 X -0.33709 0.94147 0.00000 Y 0.94147 0.33709 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25285 0.25285 0.12642 Rotational constants (GHZ): 5.26844 5.26844 2.63422 Zero-point vibrational energy 245759.0 (Joules/Mol) 58.73782 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.97 415.99 581.15 755.10 755.10 (Kelvin) 1019.87 1019.92 1052.05 1243.61 1334.82 1334.82 1348.04 1358.85 1358.86 1359.43 1513.36 1554.71 1554.72 1791.47 1890.53 2014.37 2014.39 2146.76 2146.77 3799.72 3799.72 3814.00 5238.88 5241.50 5241.50 Zero-point correction= 0.093605 (Hartree/Particle) Thermal correction to Energy= 0.098819 Thermal correction to Enthalpy= 0.099763 Thermal correction to Gibbs Free Energy= 0.067168 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.010 20.456 68.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.232 14.494 7.180 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.948 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127335D-30 -30.895051 -71.138485 Total V=0 0.144549D+13 12.160015 27.999470 Vib (Bot) 0.262290D-42 -42.581219 -98.046880 Vib (Bot) 1 0.661757D+00 -0.179301 -0.412856 Vib (Bot) 2 0.661733D+00 -0.179317 -0.412893 Vib (Bot) 3 0.439999D+00 -0.356549 -0.820983 Vib (Bot) 4 0.306198D+00 -0.513997 -1.183522 Vib (Bot) 5 0.306197D+00 -0.513999 -1.183527 Vib (V=0) 0.297747D+01 0.473848 1.091074 Vib (V=0) 1 0.132941D+01 0.123659 0.284736 Vib (V=0) 2 0.132939D+01 0.123653 0.284721 Vib (V=0) 3 0.116603D+01 0.066711 0.153607 Vib (V=0) 4 0.108631D+01 0.035953 0.082785 Vib (V=0) 5 0.108631D+01 0.035953 0.082784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169164D+05 4.228309 9.736041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000028782 0.000016617 0.000000000 2 1 0.000000000 -0.000085712 0.000000000 3 1 0.000028782 0.000016617 0.000000000 4 1 -0.000074229 0.000042856 0.000000000 5 1 0.000000000 -0.000033235 0.000000000 6 1 0.000074229 0.000042856 0.000000000 7 5 -0.000175450 -0.000101296 0.000000000 8 5 0.000175450 -0.000101296 0.000000000 9 5 0.000000000 0.000202592 0.000000000 10 7 0.000000000 0.000014708 0.000000000 11 7 -0.000012737 -0.000007354 0.000000000 12 7 0.000012737 -0.000007354 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202592 RMS 0.000064363 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 --- 0.00859 0.00859 0.01375 0.02645 0.03929 Eigenvalues --- 0.03929 0.04349 0.04707 0.04707 0.05459 Eigenvalues --- 0.05459 0.08135 0.08135 0.13845 0.16557 Eigenvalues --- 0.16557 0.17009 0.17465 0.22362 0.32872 Eigenvalues --- 0.32872 0.59998 0.59999 0.71547 0.74190 Eigenvalues --- 0.99782 0.99783 1.15110 1.15110 1.15355 Angle between quadratic step and forces= 18.40 degrees. ClnCor: largest displacement from symmetrization is 5.71D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.95918 -0.00003 0.00000 -0.00010 -0.00010 3.95908 Y1 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -5.00004 -0.00009 0.00000 -0.00006 -0.00006 -5.00010 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.95918 0.00003 0.00000 0.00010 0.00010 -3.95908 Y3 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28577 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33016 -0.00007 0.00000 -0.00006 -0.00006 -4.33021 Y4 2.50002 0.00004 0.00000 0.00003 0.00003 2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.57166 -0.00003 0.00000 -0.00012 -0.00012 4.57155 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33016 0.00007 0.00000 0.00006 0.00006 4.33021 Y6 2.50002 0.00004 0.00000 0.00003 0.00003 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37456 -0.00018 0.00000 -0.00027 -0.00027 2.37429 Y7 1.37095 -0.00010 0.00000 -0.00016 -0.00016 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.37456 0.00018 0.00000 0.00027 0.00027 -2.37429 Y8 1.37095 -0.00010 0.00000 -0.00016 -0.00016 1.37080 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74191 0.00020 0.00000 0.00031 0.00031 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66352 0.00001 0.00000 -0.00003 -0.00003 2.66349 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30668 -0.00001 0.00000 0.00003 0.00003 -2.30665 Y11 -1.33176 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30668 0.00001 0.00000 -0.00003 -0.00003 2.30665 Y12 -1.33176 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.075851D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 14:10:05 2013.