Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103643/Gau-6196.inp" -scrdir="/home/scan-user-1/run/103643/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6197. 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 13-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8443811.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 Frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09504 -1.20957 0. H 2.29145 1.32297 0. H 0. 2.41914 0. H -2.29145 1.32297 0. H -2.09504 -1.20957 0. H 0. -2.64594 0. N -1.22061 -0.70472 0. N 0. 1.40944 0. N 1.22061 -0.70472 0. B 0. -1.45084 0. B -1.25646 0.72542 0. B 1.25646 0.72542 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 2.291453 1.322971 0.000000 3 1 0 0.000000 2.419142 0.000000 4 1 0 -2.291453 1.322971 0.000000 5 1 0 -2.095039 -1.209571 0.000000 6 1 0 0.000000 -2.645942 0.000000 7 7 0 -1.220613 -0.704722 0.000000 8 7 0 0.000000 1.409443 0.000000 9 7 0 1.220613 -0.704722 0.000000 10 5 0 0.000000 -1.450835 0.000000 11 5 0 -1.256460 0.725418 0.000000 12 5 0 1.256460 0.725418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540147 0.000000 3 H 4.190078 2.540147 0.000000 4 H 5.065084 4.582906 2.540147 0.000000 5 H 4.190078 5.065084 4.190078 2.540147 0.000000 6 H 2.540147 4.582906 5.065084 4.582906 2.540147 7 N 3.353867 4.055385 3.353867 2.293084 1.009699 8 N 3.353867 2.293084 1.009699 2.293084 3.353867 9 N 1.009699 2.293084 3.353867 4.055385 3.353867 10 B 2.108885 3.597882 3.869978 3.597882 2.108885 11 B 3.869978 3.597882 2.108885 1.195107 2.108885 12 B 2.108885 1.195107 2.108885 3.597882 3.869978 6 7 8 9 10 6 H 0.000000 7 N 2.293084 0.000000 8 N 4.055385 2.441227 0.000000 9 N 2.293084 2.441227 2.441227 0.000000 10 B 1.195107 1.430588 2.860278 1.430588 0.000000 11 B 3.597882 1.430588 1.430588 2.860278 2.512920 12 B 3.597882 2.860278 1.430588 1.430588 2.512920 11 12 11 B 0.000000 12 B 2.512920 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 2.419142 0.000000 6 1 0 2.291453 1.322971 0.000000 7 7 0 0.000000 1.409443 0.000000 8 7 0 -1.220613 -0.704722 0.000000 9 7 0 1.220613 -0.704722 0.000000 10 5 0 1.256460 0.725418 0.000000 11 5 0 -1.256460 0.725418 0.000000 12 5 0 0.000000 -1.450835 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688845 5.2688845 2.6344422 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 197.7509250936 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) = -242.684599113 A.U. after 12 cycles NFock= 12 Conv=0.65D-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= 5.68D+00 6.81D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-01 8.19D-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 9.30D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.10D-07 4.71D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.80D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.58D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 103 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 1.98905 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 2.73529 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 -- 4.02042 4.16627 4.16627 4.31312 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 N 0.002242 -0.000062 0.002242 -0.037327 0.356212 -0.037327 8 N 0.002242 -0.037327 0.356212 -0.037327 0.002242 -0.000062 9 N 0.356212 -0.037327 0.002242 -0.000062 0.002242 -0.037327 10 B -0.030046 0.002908 0.000833 0.002908 -0.030046 0.383122 11 B 0.000833 0.002908 -0.030046 0.383122 -0.030046 0.002908 12 B -0.030046 0.383122 -0.030046 0.002908 0.000833 0.002908 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356212 -0.030046 0.000833 -0.030046 2 H -0.000062 -0.037327 -0.037327 0.002908 0.002908 0.383122 3 H 0.002242 0.356212 0.002242 0.000833 -0.030046 -0.030046 4 H -0.037327 -0.037327 -0.000062 0.002908 0.383122 0.002908 5 H 0.356212 0.002242 0.002242 -0.030046 -0.030046 0.000833 6 H -0.037327 -0.000062 -0.037327 0.383122 0.002908 0.002908 7 N 6.334876 -0.026628 -0.026628 0.460196 0.460196 -0.017049 8 N -0.026628 6.334876 -0.026628 -0.017049 0.460196 0.460196 9 N -0.026628 -0.026628 6.334876 0.460196 -0.017049 0.460196 10 B 0.460196 -0.017049 0.460196 3.477722 -0.009025 -0.009025 11 B 0.460196 0.460196 -0.017049 -0.009025 3.477722 -0.009025 12 B -0.017049 0.460196 0.460196 -0.009025 -0.009025 3.477722 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 N -0.470943 8 N -0.470943 9 N -0.470943 10 B 0.307304 11 B 0.307304 12 B 0.307304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220544 8 N -0.220544 9 N -0.220544 10 B 0.220544 11 B 0.220544 12 B 0.220544 APT charges: 1 1 H 0.188926 2 H -0.206448 3 H 0.188926 4 H -0.206446 5 H 0.188921 6 H -0.206446 7 N -0.820483 8 N -0.820492 9 N -0.820492 10 B 0.838005 11 B 0.838005 12 B 0.838023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631562 8 N -0.631566 9 N -0.631566 10 B 0.631559 11 B 0.631559 12 B 0.631575 Electronic spatial extent (au): = 476.2364 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= 14.3964 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3964 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8708 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= -61.7534 YYZZ= -61.7534 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977509250936D+02 E-N=-9.595041478819D+02 KE= 2.403803092686D+02 Symmetry A1 KE= 1.512551846197D+02 Symmetry A2 KE= 2.950926231780D+00 Symmetry B1 KE= 8.093704327929D+01 Symmetry B2 KE= 5.237155137855D+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 --- -4.4958 -4.4782 -3.4787 -0.0039 0.0137 0.0184 Low frequencies --- 289.7312 289.7319 404.5218 Diagonal vibrational polarizability: 7.3604486 7.3603266 14.1281908 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 -- 289.7312 289.7319 404.5218 Red. masses -- 2.9262 2.9262 1.9266 Frc consts -- 0.1447 0.1447 0.1857 IR Inten -- 0.0000 0.0000 23.6145 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 2 1 0.00 0.00 -0.10 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 4 1 0.00 0.00 -0.55 0.00 0.00 -0.43 0.00 0.00 0.53 5 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 0.65 0.00 0.00 -0.26 0.00 0.00 0.53 7 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 8 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.13 9 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 10 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 11 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 12 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 4 5 6 E' E' E" Frequencies -- 525.0904 525.0930 710.0429 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 -0.14 0.24 0.00 0.29 -0.03 0.00 0.00 0.00 0.76 2 1 0.05 -0.35 0.00 -0.25 -0.07 0.00 0.00 0.00 0.03 3 1 0.01 0.20 0.00 0.32 0.12 0.00 0.00 0.00 -0.59 4 1 0.11 -0.28 0.00 -0.32 -0.01 0.00 0.00 0.00 -0.13 5 1 -0.04 0.35 0.00 0.18 0.07 0.00 0.00 0.00 -0.17 6 1 0.02 -0.26 0.00 -0.33 -0.10 0.00 0.00 0.00 0.10 7 7 0.04 0.36 0.00 -0.18 0.07 0.00 0.00 0.00 0.02 8 7 0.19 -0.09 0.00 0.27 0.22 0.00 0.00 0.00 0.05 9 7 -0.28 0.00 0.00 0.18 -0.24 0.00 0.00 0.00 -0.07 10 5 -0.16 0.05 0.00 -0.28 -0.21 0.00 0.00 0.00 -0.04 11 5 0.26 -0.03 0.00 -0.19 0.21 0.00 0.00 0.00 0.05 12 5 -0.03 -0.35 0.00 0.13 -0.07 0.00 0.00 0.00 -0.01 7 8 9 E" A2" A1' Frequencies -- 710.0450 732.2755 864.5473 Red. masses -- 1.1572 1.2615 7.4071 Frc consts -- 0.3437 0.3985 3.2619 IR Inten -- 0.0000 60.1146 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.24 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 -0.54 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.04 0.00 0.00 0.08 -0.02 0.01 0.00 5 1 0.00 0.00 0.78 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 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 10 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 E" E" A2" Frequencies -- 927.8887 927.8891 937.1629 Red. masses -- 1.4797 1.4797 1.4557 Frc consts -- 0.7506 0.7506 0.7533 IR Inten -- 0.0000 0.0000 235.8845 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.28 2 1 0.00 0.00 0.71 0.00 0.00 -0.32 0.00 0.00 0.49 3 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.28 4 1 0.00 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 0.49 5 1 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.28 6 1 0.00 0.00 -0.07 0.00 0.00 0.77 0.00 0.00 0.49 7 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 8 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 9 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 10 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 11 5 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 -0.10 12 5 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.7199 944.7228 945.0462 Red. masses -- 1.6466 1.6466 5.7227 Frc consts -- 0.8659 0.8658 3.0113 IR Inten -- 0.0039 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.18 0.00 0.04 0.22 0.00 -0.01 0.00 0.00 2 1 -0.13 -0.13 0.00 0.69 -0.02 0.00 0.00 0.42 0.00 3 1 -0.18 0.25 0.00 -0.02 -0.14 0.00 0.01 0.00 0.00 4 1 0.34 0.42 0.00 0.14 0.45 0.00 0.36 -0.22 0.00 5 1 -0.06 -0.09 0.00 0.32 -0.02 0.00 0.00 -0.01 0.00 6 1 -0.37 0.55 0.00 0.00 -0.27 0.00 -0.36 -0.21 0.00 7 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 0.01 0.00 8 7 -0.05 0.02 0.00 -0.06 -0.06 0.00 -0.01 0.00 0.00 9 7 0.07 0.00 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 10 5 -0.09 0.07 0.00 -0.09 -0.09 0.00 -0.34 -0.20 0.00 11 5 0.12 0.03 0.00 -0.05 0.11 0.00 0.34 -0.20 0.00 12 5 -0.02 -0.13 0.00 0.11 -0.02 0.00 0.00 0.40 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0588 1080.7668 1080.7677 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 0.02 0.10 0.00 0.31 0.53 0.00 2 1 0.49 0.00 0.00 -0.48 0.02 0.00 -0.19 -0.05 0.00 3 1 -0.15 0.26 0.00 0.22 -0.43 0.00 -0.22 0.32 0.00 4 1 -0.25 -0.43 0.00 -0.08 -0.04 0.00 -0.25 -0.45 0.00 5 1 0.30 0.00 0.00 0.58 0.01 0.00 0.22 -0.03 0.00 6 1 -0.25 0.43 0.00 -0.23 0.33 0.00 0.13 -0.30 0.00 7 7 0.02 0.00 0.00 0.09 0.01 0.00 0.03 -0.03 0.00 8 7 -0.01 0.02 0.00 0.02 -0.08 0.00 -0.05 0.04 0.00 9 7 -0.01 -0.02 0.00 -0.02 0.03 0.00 0.05 0.08 0.00 10 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.03 -0.03 0.00 11 5 0.00 0.01 0.00 -0.05 0.02 0.00 -0.01 -0.02 0.00 12 5 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7223 1314.0739 1400.2947 Red. masses -- 4.3013 1.4731 1.9470 Frc consts -- 3.9327 1.4987 2.2494 IR Inten -- 0.0000 0.0000 10.6790 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 -0.11 -0.34 0.00 2 1 -0.29 0.00 0.00 -0.24 0.00 0.00 0.20 -0.09 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.30 -0.53 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.06 -0.27 0.00 5 1 0.39 0.00 0.00 0.51 0.00 0.00 0.26 -0.08 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.22 -0.41 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.03 -0.07 0.00 8 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.04 0.06 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.08 0.00 0.00 10 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.11 0.17 0.00 11 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.11 0.07 0.00 12 5 0.29 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.2966 1492.4507 1492.4513 Red. masses -- 1.9470 4.2398 4.2398 Frc consts -- 2.2494 5.5641 5.5641 IR Inten -- 10.6823 494.2266 494.2233 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.41 0.00 -0.28 -0.53 0.00 0.13 0.05 0.00 2 1 0.42 0.04 0.00 0.16 -0.15 0.00 0.19 0.13 0.00 3 1 0.10 0.00 0.00 0.18 -0.14 0.00 -0.26 0.51 0.00 4 1 0.24 0.30 0.00 0.09 0.23 0.00 -0.19 0.06 0.00 5 1 0.55 0.04 0.00 -0.39 0.07 0.00 -0.46 -0.06 0.00 6 1 0.11 0.02 0.00 -0.20 -0.02 0.00 0.06 -0.24 0.00 7 7 -0.07 0.04 0.00 0.18 0.07 0.00 0.22 -0.06 0.00 8 7 0.07 0.05 0.00 0.03 0.13 0.00 0.16 -0.21 0.00 9 7 0.01 -0.08 0.00 0.15 0.23 0.00 0.06 -0.09 0.00 10 5 0.06 0.05 0.00 -0.09 -0.16 0.00 -0.18 0.19 0.00 11 5 -0.05 -0.17 0.00 -0.16 -0.21 0.00 -0.12 0.12 0.00 12 5 -0.18 0.03 0.00 -0.17 -0.13 0.00 -0.20 0.11 0.00 25 26 27 E' E' A1' Frequencies -- 2640.0847 2640.0851 2650.0088 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5120 4.5120 4.5552 IR Inten -- 283.7440 283.7434 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 -0.01 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 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.50 0.29 0.00 0.49 -0.29 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 0.18 0.10 0.00 0.68 0.39 0.00 -0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.02 -0.01 0.00 -0.06 -0.04 0.00 0.05 0.03 0.00 11 5 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 12 5 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 28 29 30 A1' E' E' Frequencies -- 3642.0885 3643.9126 3643.9129 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4157 8.4188 8.4188 IR Inten -- 0.0000 39.7662 39.7680 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 -0.19 0.11 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 0.49 0.28 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 -0.20 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 8 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 9 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52814 342.52814 685.05628 X -0.43937 0.89831 0.00000 Y 0.89831 0.43937 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 245817.5 (Joules/Mol) 58.75180 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.86 416.86 582.02 755.49 755.49 (Kelvin) 1021.59 1021.60 1053.58 1243.89 1335.02 1335.02 1348.37 1359.24 1359.24 1359.71 1513.68 1554.98 1554.98 1792.31 1890.66 2014.71 2014.71 2147.30 2147.30 3798.49 3798.49 3812.77 5240.15 5242.77 5242.77 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098837 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 60.244 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 0.123940D-30 -30.906788 -71.165509 Total V=0 0.144056D+13 12.158531 27.996053 Vib (Bot) 0.255328D-42 -42.592901 -98.073779 Vib (Bot) 1 0.660134D+00 -0.180368 -0.415313 Vib (Bot) 2 0.660132D+00 -0.180369 -0.415316 Vib (Bot) 3 0.439147D+00 -0.357390 -0.822921 Vib (Bot) 4 0.305965D+00 -0.514328 -1.184285 Vib (Bot) 5 0.305963D+00 -0.514332 -1.184293 Vib (V=0) 0.296769D+01 0.472418 1.087783 Vib (V=0) 1 0.132812D+01 0.123236 0.283762 Vib (V=0) 2 0.132811D+01 0.123236 0.283761 Vib (V=0) 3 0.116547D+01 0.066501 0.153124 Vib (V=0) 4 0.108619D+01 0.035904 0.082673 Vib (V=0) 5 0.108619D+01 0.035904 0.082672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169143D+05 4.228255 9.735916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006961 -0.000004019 0.000000000 2 1 0.000007547 0.000004357 0.000000000 3 1 0.000000000 0.000008038 0.000000000 4 1 -0.000007547 0.000004357 0.000000000 5 1 -0.000006961 -0.000004019 0.000000000 6 1 0.000000000 -0.000008714 0.000000000 7 7 -0.000005661 -0.000003268 0.000000000 8 7 0.000000000 0.000006537 0.000000000 9 7 0.000005661 -0.000003268 0.000000000 10 5 0.000000000 0.000031715 0.000000000 11 5 0.000027466 -0.000015858 0.000000000 12 5 -0.000027466 -0.000015858 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031715 RMS 0.000009955 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 0.16584 Eigenvalues --- 0.16584 0.17011 0.17472 0.22398 0.32872 Eigenvalues --- 0.32872 0.60012 0.60012 0.71530 0.74270 Eigenvalues --- 0.99831 0.99831 1.15177 1.15177 1.15415 Angle between quadratic step and forces= 37.33 degrees. ClnCor: largest displacement from symmetrization is 7.89D-10 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 12. 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 4.33022 0.00001 0.00000 -0.00001 -0.00001 4.33020 Y2 2.50005 0.00000 0.00000 -0.00001 -0.00001 2.50004 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.57152 0.00001 0.00000 0.00005 0.00005 4.57156 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 -3.95905 -0.00001 0.00000 -0.00004 -0.00004 -3.95909 Y5 -2.28576 0.00000 0.00000 -0.00002 -0.00002 -2.28578 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.00011 -0.00001 0.00000 0.00002 0.00002 -5.00009 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.30663 -0.00001 0.00000 -0.00003 -0.00003 -2.30665 Y7 -1.33173 0.00000 0.00000 -0.00002 -0.00002 -1.33175 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 2.66346 0.00001 0.00000 0.00003 0.00003 2.66350 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30663 0.00001 0.00000 0.00003 0.00003 2.30665 Y9 -1.33173 0.00000 0.00000 -0.00002 -0.00002 -1.33175 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 -2.74168 0.00003 0.00000 0.00006 0.00006 -2.74162 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.37437 0.00003 0.00000 0.00005 0.00005 -2.37432 Y11 1.37084 -0.00002 0.00000 -0.00003 -0.00003 1.37081 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.37437 -0.00003 0.00000 -0.00005 -0.00005 2.37432 Y12 1.37084 -0.00002 0.00000 -0.00003 -0.00003 1.37081 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=-3.442742D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-1\Freq\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\13-Dec- 2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultraf ine scf=conver=9\\Borazine Frequency\\0,1\H,2.095038846,-1.2095712469, 0.\H,2.2914529729,1.3229709849,0.\H,0.0000000055,2.4191424878,0.\H,-2. 2914529669,1.3229709954,0.\H,-2.0950388515,-1.2095712373,0.\H,-0.00000 00061,-2.6459419768,0.\N,-1.2206134623,-0.7047215061,0.\N,0.0000000032 ,1.4094430213,0.\N,1.220613459,-0.7047215117,0.\B,-0.0000000033,-1.450 83529,0.\B,-1.2564602172,0.7254176497,0.\B,1.2564602205,0.7254176439,0 .\\Version=ES64L-G09RevD.01\State=1-A1'\HF=-242.6845991\RMSD=6.486e-10 \RMSF=9.955e-06\ZeroPoint=0.093627\Thermal=0.0988368\Dipole=0.,0.,0.\D ipoleDeriv=0.1410318,0.023687,0.,0.0236947,0.1683815,0.,0.,0.,0.257364 6,-0.3054711,-0.1009137,0.,-0.1009137,-0.188946,0.,0.,0.,-0.124927,0.1 82061,0.0000065,0.,-0.0000012,0.1273524,0.,0.,0.,0.2573646,-0.3054654, 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THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 2 minutes 23.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Dec 13 14:41:50 2014.