Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102262/Gau-9797.inp" -scrdir="/home/scan-user-1/run/102262/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9798. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8294216.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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 D3h Frequency ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09504 -1.20957 0. H 0. -2.64594 0. H 2.09504 -1.20957 0. H 2.29145 1.32297 0. H 0. 2.41914 0. H -2.29145 1.32297 0. B 1.25646 0.72542 0. B 0. -1.45084 0. B -1.25646 0.72542 0. N 0. 1.40944 0. N 1.22061 -0.70472 0. N -1.22061 -0.70472 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 -2.095039 -1.209571 0.000000 2 1 0 0.000000 -2.645942 0.000000 3 1 0 2.095039 -1.209571 0.000000 4 1 0 2.291453 1.322971 0.000000 5 1 0 0.000000 2.419143 0.000000 6 1 0 -2.291453 1.322971 0.000000 7 5 0 1.256460 0.725418 0.000000 8 5 0 0.000000 -1.450835 0.000000 9 5 0 -1.256460 0.725418 0.000000 10 7 0 0.000000 1.409444 0.000000 11 7 0 1.220614 -0.704722 0.000000 12 7 0 -1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540148 0.000000 3 H 4.190078 2.540148 0.000000 4 H 5.065085 4.582906 2.540147 0.000000 5 H 4.190078 5.065085 4.190078 2.540148 0.000000 6 H 2.540147 4.582906 5.065085 4.582906 2.540148 7 B 3.869978 3.597883 2.108885 1.195107 2.108885 8 B 2.108885 1.195107 2.108885 3.597882 3.869978 9 B 2.108885 3.597883 3.869978 3.597882 2.108885 10 N 3.353868 4.055386 3.353868 2.293084 1.009699 11 N 3.353868 2.293084 1.009699 2.293084 3.353868 12 N 1.009699 2.293084 3.353868 4.055386 3.353868 6 7 8 9 10 6 H 0.000000 7 B 3.597882 0.000000 8 B 3.597882 2.512920 0.000000 9 B 1.195107 2.512920 2.512920 0.000000 10 N 2.293084 1.430588 2.860279 1.430588 0.000000 11 N 4.055386 1.430589 1.430588 2.860279 2.441228 12 N 2.293084 2.860279 1.430588 1.430589 2.441228 11 12 11 N 0.000000 12 N 2.441228 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 2.095039 -1.209571 0.000000 2 1 0 0.000000 -2.645942 0.000000 3 1 0 -2.095039 -1.209571 0.000000 4 1 0 -2.291453 1.322971 0.000000 5 1 0 0.000000 2.419143 0.000000 6 1 0 2.291453 1.322971 0.000000 7 5 0 -1.256460 0.725418 0.000000 8 5 0 0.000000 -1.450835 0.000000 9 5 0 1.256460 0.725418 0.000000 10 7 0 0.000000 1.409444 0.000000 11 7 0 -1.220614 -0.704722 0.000000 12 7 0 1.220614 -0.704722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688819 5.2688819 2.6344409 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. 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. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7508862127 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 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. 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'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684598731 A.U. after 12 cycles NFock= 12 Conv=0.70D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33414918. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+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= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.40D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.47D-05 8.61D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.26D-07 5.02D-05. 12 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.36D-10 4.23D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.82D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 105 with 15 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 (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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43403 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31992 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63682 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88029 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07217 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12897 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31025 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74479 1.74479 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84801 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98904 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73530 2.90046 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11331 3.14806 3.14806 3.15227 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56575 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02041 4.16627 4.16627 4.31311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455262 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779617 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455262 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779617 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455262 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779617 7 B 0.000833 0.002908 -0.030046 0.383122 -0.030046 0.002908 8 B -0.030046 0.383122 -0.030046 0.002908 0.000833 0.002908 9 B -0.030046 0.002908 0.000833 0.002908 -0.030046 0.383122 10 N 0.002242 -0.000062 0.002242 -0.037327 0.356212 -0.037327 11 N 0.002242 -0.037327 0.356212 -0.037327 0.002242 -0.000062 12 N 0.356212 -0.037327 0.002242 -0.000062 0.002242 -0.037327 7 8 9 10 11 12 1 H 0.000833 -0.030046 -0.030046 0.002242 0.002242 0.356212 2 H 0.002908 0.383122 0.002908 -0.000062 -0.037327 -0.037327 3 H -0.030046 -0.030046 0.000833 0.002242 0.356212 0.002242 4 H 0.383122 0.002908 0.002908 -0.037327 -0.037327 -0.000062 5 H -0.030046 0.000833 -0.030046 0.356212 0.002242 0.002242 6 H 0.002908 0.002908 0.383122 -0.037327 -0.000062 -0.037327 7 B 3.477722 -0.009026 -0.009026 0.460196 0.460196 -0.017050 8 B -0.009026 3.477722 -0.009026 -0.017050 0.460196 0.460196 9 B -0.009026 -0.009026 3.477722 0.460196 -0.017050 0.460196 10 N 0.460196 -0.017050 0.460196 6.334877 -0.026627 -0.026627 11 N 0.460196 0.460196 -0.017050 -0.026627 6.334877 -0.026627 12 N -0.017050 0.460196 0.460196 -0.026627 -0.026627 6.334877 Mulliken charges: 1 1 H 0.250399 2 H -0.086761 3 H 0.250399 4 H -0.086761 5 H 0.250399 6 H -0.086761 7 B 0.307306 8 B 0.307306 9 B 0.307306 10 N -0.470945 11 N -0.470945 12 N -0.470945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220546 8 B 0.220546 9 B 0.220546 10 N -0.220546 11 N -0.220546 12 N -0.220546 APT charges: 1 1 H 0.188926 2 H -0.206448 3 H 0.188926 4 H -0.206446 5 H 0.188922 6 H -0.206446 7 B 0.838019 8 B 0.838037 9 B 0.838019 10 N -0.820497 11 N -0.820506 12 N -0.820506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631573 8 B 0.631589 9 B 0.631573 10 N -0.631575 11 N -0.631580 12 N -0.631580 Electronic spatial extent (au): = 476.2366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2455 YY= -33.2455 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3965 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3965 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8709 YYYY= -303.8709 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7535 YYZZ= -61.7535 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977508862127D+02 E-N=-9.595040659664D+02 KE= 2.403803082768D+02 Symmetry A1 KE= 1.512551832910D+02 Symmetry A2 KE= 2.950926165010D+00 Symmetry B1 KE= 8.093704311021D+01 Symmetry B2 KE= 5.237155710584D+00 Exact polarizability: 62.444 0.000 62.444 0.000 0.000 27.641 Approx polarizability: 84.821 0.000 84.821 0.000 0.000 40.291 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 --- -5.9490 -5.3365 -5.3347 -0.0035 0.0085 0.0179 Low frequencies --- 289.7252 289.7260 404.5242 Diagonal vibrational polarizability: 7.3607818 7.3606600 14.1286221 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 -- 289.7252 289.7260 404.5242 Red. masses -- 2.9263 2.9263 1.9266 Frc consts -- 0.1447 0.1447 0.1858 IR Inten -- 0.0000 0.0000 23.6180 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 6 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 7 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 8 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 10 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 12 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 525.0795 525.0823 710.0339 Red. masses -- 6.4519 6.4519 1.1572 Frc consts -- 1.0481 1.0481 0.3437 IR Inten -- 0.6321 0.6324 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.20 0.00 -0.32 0.13 0.00 0.00 0.00 0.77 2 1 0.07 0.34 0.00 0.24 -0.09 0.00 0.00 0.00 0.03 3 1 -0.16 -0.24 0.00 -0.28 -0.02 0.00 0.00 0.00 -0.57 4 1 0.04 0.26 0.00 0.33 -0.12 0.00 0.00 0.00 -0.13 5 1 -0.05 -0.35 0.00 -0.17 0.09 0.00 0.00 0.00 -0.21 6 1 0.13 0.28 0.00 0.31 -0.03 0.00 0.00 0.00 0.09 7 5 -0.14 -0.06 0.00 0.28 -0.20 0.00 0.00 0.00 0.05 8 5 -0.03 0.35 0.00 -0.13 -0.09 0.00 0.00 0.00 -0.01 9 5 0.27 0.05 0.00 0.17 0.21 0.00 0.00 0.00 -0.04 10 7 0.05 -0.35 0.00 0.17 0.09 0.00 0.00 0.00 0.02 11 7 -0.29 -0.02 0.00 -0.16 -0.24 0.00 0.00 0.00 0.05 12 7 0.17 0.10 0.00 -0.28 0.22 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 710.0360 732.2706 864.5440 Red. masses -- 1.1572 1.2615 7.4071 Frc consts -- 0.3437 0.3985 3.2619 IR Inten -- 0.0000 60.1120 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 -0.57 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 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 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 -- 927.8916 927.8919 937.1663 Red. masses -- 1.4796 1.4796 1.4557 Frc consts -- 0.7506 0.7506 0.7533 IR Inten -- 0.0000 0.0000 235.8856 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 2 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 3 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 4 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 5 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 6 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 7 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 8 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 9 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 12 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.7027 944.7058 945.0407 Red. masses -- 1.6467 1.6467 5.7227 Frc consts -- 0.8659 0.8659 3.0113 IR Inten -- 0.0038 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.26 0.00 -0.04 0.12 0.00 -0.01 0.00 0.00 2 1 0.18 -0.13 0.00 0.68 0.03 0.00 0.00 0.42 0.00 3 1 -0.17 0.16 0.00 0.06 -0.23 0.00 0.01 0.00 0.00 4 1 0.37 0.57 0.00 -0.02 0.23 0.00 0.36 -0.21 0.00 5 1 0.08 -0.09 0.00 0.31 0.02 0.00 0.00 -0.01 0.00 6 1 -0.33 0.38 0.00 0.16 -0.48 0.00 -0.36 -0.22 0.00 7 5 0.08 0.07 0.00 -0.10 0.09 0.00 0.34 -0.20 0.00 8 5 0.03 -0.13 0.00 0.11 0.03 0.00 0.00 0.40 0.00 9 5 -0.12 0.02 0.00 -0.04 -0.11 0.00 -0.34 -0.20 0.00 10 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 0.01 0.00 11 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 12 7 0.04 0.03 0.00 -0.07 0.05 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0583 1080.7652 1080.7659 Red. masses -- 1.0305 1.2591 1.2591 Frc consts -- 0.6720 0.8665 0.8665 IR Inten -- 0.0000 0.2040 0.2041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 2 1 0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 3 1 -0.15 0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 4 1 -0.25 -0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 5 1 0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.04 0.00 6 1 -0.25 0.43 0.00 -0.21 0.30 0.00 0.15 -0.34 0.00 7 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 8 5 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 9 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 10 7 0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 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 -0.02 0.04 0.00 0.05 0.07 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.6989 1314.0721 1400.2794 Red. masses -- 4.3018 1.4730 1.9470 Frc consts -- 3.9330 1.4986 2.2493 IR Inten -- 0.0000 0.0000 10.6961 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 -0.27 -0.52 0.00 2 1 -0.29 0.00 0.00 -0.24 0.00 0.00 -0.12 -0.10 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.16 -0.41 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.20 -0.40 0.00 5 1 0.39 0.00 0.00 0.51 0.00 0.00 -0.16 -0.09 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.10 -0.32 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.11 0.16 0.00 8 5 0.29 0.00 0.00 -0.02 0.00 0.00 0.05 -0.07 0.00 9 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.12 0.10 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.02 -0.08 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.08 0.02 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.05 0.05 0.00 22 23 24 E' E' E' Frequencies -- 1400.2808 1492.4397 1492.4398 Red. masses -- 1.9470 4.2393 4.2393 Frc consts -- 2.2493 5.5634 5.5634 IR Inten -- 10.7012 494.2237 494.2259 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.09 0.00 0.31 0.50 0.00 0.00 0.18 0.00 2 1 -0.45 0.03 0.00 -0.06 0.19 0.00 -0.24 -0.05 0.00 3 1 -0.27 0.34 0.00 -0.27 0.34 0.00 0.16 -0.40 0.00 4 1 -0.15 -0.05 0.00 -0.16 -0.18 0.00 0.13 -0.15 0.00 5 1 -0.59 0.02 0.00 0.16 -0.09 0.00 0.59 0.02 0.00 6 1 -0.23 0.25 0.00 0.21 -0.08 0.00 0.03 0.22 0.00 7 5 -0.04 0.08 0.00 0.09 0.24 0.00 0.18 -0.02 0.00 8 5 0.20 0.02 0.00 0.07 0.17 0.00 0.26 -0.04 0.00 9 5 0.03 -0.15 0.00 0.01 0.22 0.00 0.20 -0.10 0.00 10 7 0.07 0.02 0.00 -0.07 -0.09 0.00 -0.27 0.02 0.00 11 7 -0.02 -0.07 0.00 0.04 -0.21 0.00 -0.16 0.14 0.00 12 7 -0.06 0.06 0.00 -0.12 -0.25 0.00 -0.12 -0.02 0.00 25 26 27 E' E' A1' Frequencies -- 2640.0819 2640.0823 2650.0061 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5120 4.5120 4.5552 IR Inten -- 283.7426 283.7422 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.00 0.78 0.00 0.00 -0.21 0.00 0.00 0.57 0.00 3 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 4 1 -0.18 0.10 0.00 0.68 -0.39 0.00 0.50 -0.29 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 7 5 0.02 -0.01 0.00 -0.06 0.04 0.00 -0.05 0.03 0.00 8 5 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 9 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 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 -- 3642.0975 3643.9215 3643.9219 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4158 8.4188 8.4188 IR Inten -- 0.0000 39.7680 39.7697 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 -0.18 0.10 0.00 0.68 -0.39 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 0.79 0.00 0.00 -0.21 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 -0.06 0.00 0.00 0.02 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 0.01 -0.01 0.00 -0.05 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52831 342.52831 685.05662 X 0.12008 0.99276 0.00000 Y 0.99276 -0.12008 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26888 5.26888 2.63444 Zero-point vibrational energy 245816.6 (Joules/Mol) 58.75159 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.85 416.85 582.02 755.47 755.48 (Kelvin) 1021.58 1021.58 1053.57 1243.88 1335.03 1335.03 1348.37 1359.21 1359.22 1359.70 1513.68 1554.98 1554.98 1792.28 1890.65 2014.69 2014.69 2147.29 2147.29 3798.48 3798.48 3812.76 5240.16 5242.78 5242.78 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099781 Thermal correction to Gibbs Free Energy= 0.067193 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= -242.617406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.442 68.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.480 7.165 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.123990D-30 -30.906614 -71.165109 Total V=0 0.144061D+13 12.158545 27.996086 Vib (Bot) 0.255430D-42 -42.592728 -98.073380 Vib (Bot) 1 0.660150D+00 -0.180358 -0.415289 Vib (Bot) 2 0.660147D+00 -0.180359 -0.415292 Vib (Bot) 3 0.439144D+00 -0.357394 -0.822929 Vib (Bot) 4 0.305974D+00 -0.514315 -1.184254 Vib (Bot) 5 0.305972D+00 -0.514319 -1.184262 Vib (V=0) 0.296778D+01 0.472432 1.087815 Vib (V=0) 1 0.132813D+01 0.123240 0.283771 Vib (V=0) 2 0.132813D+01 0.123240 0.283770 Vib (V=0) 3 0.116547D+01 0.066500 0.153122 Vib (V=0) 4 0.108619D+01 0.035906 0.082677 Vib (V=0) 5 0.108619D+01 0.035906 0.082676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169143D+05 4.228255 9.735917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007520 -0.000004342 0.000000000 2 1 0.000000000 -0.000008652 0.000000000 3 1 0.000007520 -0.000004342 0.000000000 4 1 0.000007493 0.000004326 0.000000000 5 1 0.000000000 0.000008683 0.000000000 6 1 -0.000007493 0.000004326 0.000000000 7 5 -0.000027469 -0.000015860 0.000000000 8 5 0.000000000 0.000031719 0.000000000 9 5 0.000027469 -0.000015860 0.000000000 10 7 0.000000000 0.000005588 0.000000000 11 7 0.000004840 -0.000002794 0.000000000 12 7 -0.000004840 -0.000002794 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031719 RMS 0.000009948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00863 0.00863 0.01378 0.02653 0.03932 Eigenvalues --- 0.03932 0.04350 0.04721 0.04721 0.05459 Eigenvalues --- 0.05459 0.08140 0.08140 0.13845 0.16583 Eigenvalues --- 0.16583 0.17010 0.17472 0.22397 0.32872 Eigenvalues --- 0.32872 0.60010 0.60010 0.71530 0.74268 Eigenvalues --- 0.99831 0.99831 1.15175 1.15175 1.15415 Angle between quadratic step and forces= 37.43 degrees. ClnCor: largest displacement from symmetrization is 7.57D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-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 -3.95905 -0.00001 0.00000 -0.00004 -0.00004 -3.95909 Y1 -2.28576 0.00000 0.00000 -0.00002 -0.00002 -2.28578 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 -5.00011 -0.00001 0.00000 0.00002 0.00002 -5.00009 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.95905 0.00001 0.00000 0.00004 0.00004 3.95909 Y3 -2.28576 0.00000 0.00000 -0.00002 -0.00002 -2.28578 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 4.33022 0.00001 0.00000 -0.00001 -0.00001 4.33020 Y4 2.50005 0.00000 0.00000 -0.00001 -0.00001 2.50004 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 4.57152 0.00001 0.00000 0.00005 0.00005 4.57156 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.33022 -0.00001 0.00000 0.00001 0.00001 -4.33020 Y6 2.50005 0.00000 0.00000 -0.00001 -0.00001 2.50004 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37437 -0.00003 0.00000 -0.00005 -0.00005 2.37432 Y7 1.37084 -0.00002 0.00000 -0.00003 -0.00003 1.37081 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.74168 0.00003 0.00000 0.00006 0.00006 -2.74162 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.37437 0.00003 0.00000 0.00005 0.00005 -2.37432 Y9 1.37084 -0.00002 0.00000 -0.00003 -0.00003 1.37081 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 2.66346 0.00001 0.00000 0.00003 0.00003 2.66350 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30663 0.00000 0.00000 0.00003 0.00003 2.30666 Y11 -1.33173 0.00000 0.00000 -0.00002 -0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30663 0.00000 0.00000 -0.00003 -0.00003 -2.30666 Y12 -1.33173 0.00000 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 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.441907D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 2 minutes 52.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 15:59:31 2014.