Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69415/Gau-770.inp -scrdir=/home/scan-user-1/run/69415/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 771. 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 20-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3637793.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 1.09685 -0.79887 -0.51528 H 1.09692 0.84565 -0.43419 H 1.09696 -0.04685 0.94943 H -1.2413 0.98432 0.63404 H -1.24141 0.05697 -1.16943 H -1.24141 -1.04124 0.53538 B -0.93723 0.00001 0.00002 N 0.73136 0. -0.00001 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 1.096847 -0.798870 -0.515275 2 1 0 1.096917 0.845651 -0.434185 3 1 0 1.096958 -0.046850 0.949433 4 1 0 -1.241299 0.984320 0.634041 5 1 0 -1.241414 0.056970 -1.169426 6 1 0 -1.241406 -1.041243 0.535384 7 5 0 -0.937225 0.000005 0.000017 8 7 0 0.731360 0.000000 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646519 0.000000 3 H 1.646482 1.646498 0.000000 4 H 3.157154 2.574411 2.574923 0.000000 5 H 2.574459 2.574954 3.157266 2.027923 0.000000 6 H 2.574890 3.157244 2.574529 2.027964 2.027917 7 B 2.245256 2.245302 2.245326 1.209679 1.209700 8 N 1.018467 1.018463 1.018477 2.293968 2.294040 6 7 8 6 H 0.000000 7 B 1.209686 0.000000 8 N 2.294044 1.668585 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096847 0.798870 0.515275 2 1 0 1.096917 -0.845651 0.434185 3 1 0 1.096958 0.046850 -0.949433 4 1 0 -1.241299 -0.984320 -0.634041 5 1 0 -1.241414 -0.056970 1.169426 6 1 0 -1.241406 1.041243 -0.535384 7 5 0 -0.937225 -0.000005 -0.000017 8 7 0 0.731360 0.000000 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4896267 17.4947613 17.4946496 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353710424 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=2651274. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246900067 A.U. after 11 cycles Convg = 0.6292D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.45D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.97D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.10D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41332 -6.67460 -0.94735 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76080 1.76082 2.00533 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44762 2.69185 2.69188 Alpha virt. eigenvalues -- 2.72486 2.90675 2.90678 3.04093 3.16381 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418989 -0.021361 -0.021364 0.003400 -0.001439 -0.001433 2 H -0.021361 0.418983 -0.021364 -0.001438 -0.001434 0.003399 3 H -0.021364 -0.021364 0.418993 -0.001434 0.003399 -0.001439 4 H 0.003400 -0.001438 -0.001434 0.766682 -0.020044 -0.020041 5 H -0.001439 -0.001434 0.003399 -0.020044 0.766694 -0.020049 6 H -0.001433 0.003399 -0.001439 -0.020041 -0.020049 0.766678 7 B -0.017513 -0.017509 -0.017509 0.417388 0.417383 0.417386 8 N 0.338503 0.338507 0.338504 -0.027565 -0.027556 -0.027557 7 8 1 H -0.017513 0.338503 2 H -0.017509 0.338507 3 H -0.017509 0.338504 4 H 0.417388 -0.027565 5 H 0.417383 -0.027556 6 H 0.417386 -0.027557 7 B 3.581762 0.182676 8 N 0.182676 6.476230 Mulliken atomic charges: 1 1 H 0.302218 2 H 0.302218 3 H 0.302213 4 H -0.116947 5 H -0.116952 6 H -0.116944 7 B 0.035936 8 N -0.591741 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314908 8 N 0.314908 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180553 2 H 0.180557 3 H 0.180543 4 H -0.235327 5 H -0.235339 6 H -0.235335 7 B 0.527934 8 N -0.363586 Sum of APT charges= 0.00000 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 -0.178067 8 N 0.178067 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5623 Y= 0.0001 Z= 0.0000 Tot= 5.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1045 YY= -15.5735 ZZ= -15.5738 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3539 YY= 0.1771 ZZ= 0.1768 XY= 0.0000 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3860 YYY= -0.2331 ZZZ= -1.5731 XYY= 8.1055 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1055 YZZ= 0.2335 YYZ= 1.5734 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7172 YYYY= -34.2844 ZZZZ= -34.2842 XXXY= -0.0002 XXXZ= -0.0003 YYYX= -0.1163 YYYZ= 0.0000 ZZZX= -0.7750 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7750 ZZXY= 0.1162 N-N= 4.043537104244D+01 E-N=-2.729589054454D+02 KE= 8.236781117010D+01 Exact polarizability: 22.949 0.000 24.103 -0.001 0.000 24.102 Approx polarizability: 26.336 -0.001 31.233 -0.001 0.000 31.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0008 0.0008 6.6382 14.5267 20.1742 Low frequencies --- 263.3505 631.3096 638.0440 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.3476 631.3095 638.0438 Red. masses -- 1.0078 5.0018 1.0452 Frc consts -- 0.0412 1.1745 0.2507 IR Inten -- 0.0000 14.1201 3.5714 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.24 0.38 -0.35 0.00 0.00 -0.13 0.14 -0.15 2 1 0.00 -0.20 -0.40 -0.36 0.00 0.00 0.56 0.12 -0.13 3 1 0.00 0.45 0.02 -0.37 0.00 -0.01 -0.43 0.15 -0.12 4 1 0.00 -0.20 0.31 0.29 0.03 0.02 -0.10 0.10 -0.11 5 1 0.00 0.36 0.02 0.28 0.00 -0.03 -0.34 0.11 -0.07 6 1 0.00 -0.17 -0.32 0.29 -0.03 0.01 0.44 0.07 -0.09 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.03 0.03 4 5 6 A A A Frequencies -- 638.9342 1068.5921 1069.0413 Red. masses -- 1.0453 1.3342 1.3344 Frc consts -- 0.2514 0.8976 0.8985 IR Inten -- 3.5682 40.5096 40.5297 Atom AN X Y Z X Y Z X Y Z 1 1 0.57 -0.12 -0.13 0.23 -0.09 0.07 0.38 -0.01 -0.09 2 1 -0.17 -0.14 -0.16 -0.45 -0.06 0.03 0.01 -0.06 -0.11 3 1 -0.40 -0.15 -0.13 0.22 -0.11 0.03 -0.39 -0.06 -0.06 4 1 0.45 -0.07 -0.09 -0.32 0.09 -0.11 -0.54 -0.02 0.09 5 1 -0.31 -0.11 -0.08 -0.30 0.15 -0.01 0.55 0.08 0.04 6 1 -0.14 -0.10 -0.12 0.63 0.04 -0.02 -0.01 0.08 0.15 7 5 0.00 0.02 0.02 0.00 -0.12 0.06 0.00 -0.06 -0.12 8 7 0.00 0.03 0.03 0.00 0.09 -0.05 0.00 0.05 0.09 7 8 9 A A A Frequencies -- 1196.1861 1203.2793 1203.5534 Red. masses -- 1.1449 1.0607 1.0610 Frc consts -- 0.9652 0.9049 0.9055 IR Inten -- 108.9102 3.4836 3.6496 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 2 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 3 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 4 1 0.55 -0.16 -0.07 0.27 -0.18 0.05 -0.07 -0.37 0.64 5 1 0.54 -0.02 0.17 -0.19 0.58 -0.06 -0.23 -0.48 -0.13 6 1 0.55 0.17 -0.07 -0.10 0.28 0.65 0.24 0.22 0.17 7 5 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 8 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 10 11 12 A A A Frequencies -- 1329.2828 1676.2644 1676.3644 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2276 1.7475 1.7476 IR Inten -- 113.6768 27.5509 27.5328 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.18 -0.11 0.21 -0.37 0.37 0.20 0.21 -0.51 2 1 0.53 0.19 -0.10 0.07 0.36 0.63 -0.28 -0.05 0.22 3 1 0.53 -0.01 0.21 -0.27 0.22 -0.13 0.08 0.71 0.08 4 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 0.00 0.00 0.00 -0.01 -0.06 0.00 -0.06 0.01 13 14 15 A A A Frequencies -- 2472.4155 2532.8028 2532.8846 Red. masses -- 1.0218 1.1176 1.1177 Frc consts -- 3.6800 4.2243 4.2246 IR Inten -- 67.0752 231.1188 231.1784 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.15 -0.47 -0.30 0.05 0.15 0.08 0.21 0.64 0.42 5 1 -0.15 -0.03 0.56 -0.20 -0.03 0.74 -0.07 -0.03 0.24 6 1 -0.15 0.50 -0.26 0.16 -0.52 0.26 -0.14 0.46 -0.25 7 5 0.04 0.00 0.00 0.00 0.04 -0.10 0.00 -0.10 -0.04 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.0551 3580.8955 3581.0282 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2506 8.2514 IR Inten -- 2.5176 27.8922 27.9000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.46 -0.30 0.14 0.32 0.19 0.25 0.56 0.37 2 1 -0.18 0.49 -0.25 0.15 -0.36 0.17 -0.24 0.58 -0.31 3 1 -0.18 -0.03 0.55 -0.28 -0.04 0.76 0.00 -0.02 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 0.01 -0.08 0.00 -0.08 -0.01 ------------------- - 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 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55777 103.15895 103.15961 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00011 Z 0.00001 0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52694 0.83962 0.83961 Rotational constants (GHZ): 73.48963 17.49476 17.49465 Zero-point vibrational energy 183975.4 (Joules/Mol) 43.97117 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.90 908.31 918.00 919.28 1537.46 (Kelvin) 1538.11 1721.04 1731.25 1731.64 1912.54 2411.77 2411.91 3557.25 3644.13 3644.25 4984.00 5152.10 5152.29 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.018 59.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.607 6.056 3.115 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379403D-21 -21.420900 -49.323444 Total V=0 0.645881D+11 10.810153 24.891296 Vib (Bot) 0.963625D-32 -32.016092 -73.719777 Vib (Bot) 1 0.736328D+00 -0.132928 -0.306079 Vib (V=0) 0.164044D+01 0.214960 0.494964 Vib (V=0) 1 0.139004D+01 0.143029 0.329336 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578694D+04 3.762449 8.663359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020370 -0.000008196 -0.000006847 2 1 -0.000030051 0.000005372 -0.000015254 3 1 -0.000045155 0.000003006 0.000003650 4 1 -0.000050491 0.000014250 0.000014826 5 1 -0.000034022 0.000006646 -0.000007999 6 1 -0.000037314 -0.000009329 0.000011434 7 5 0.000254073 -0.000006868 -0.000020484 8 7 -0.000036669 -0.000004882 0.000020675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254073 RMS 0.000056428 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 --- 0.00265 0.01753 0.01758 0.04243 0.05831 Eigenvalues --- 0.05832 0.08902 0.08903 0.12353 0.14022 Eigenvalues --- 0.14026 0.19803 0.30421 0.50896 0.50902 Eigenvalues --- 0.61214 0.94761 0.94774 Angle between quadratic step and forces= 63.32 degrees. Linear search not attempted -- first point. TrRot= 0.000141 -0.000009 -0.000016 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07274 -0.00002 0.00000 -0.00047 -0.00033 2.07241 Y1 -1.50965 -0.00001 0.00000 -0.00080 -0.00081 -1.51046 Z1 -0.97373 -0.00001 0.00000 0.00100 0.00098 -0.97275 X2 2.07287 -0.00003 0.00000 -0.00066 -0.00052 2.07235 Y2 1.59805 0.00001 0.00000 -0.00051 -0.00052 1.59753 Z2 -0.82049 -0.00002 0.00000 -0.00127 -0.00129 -0.82178 X3 2.07295 -0.00005 0.00000 -0.00096 -0.00082 2.07213 Y3 -0.08853 0.00000 0.00000 0.00127 0.00126 -0.08727 Z3 1.79417 0.00000 0.00000 0.00024 0.00023 1.79439 X4 -2.34572 -0.00005 0.00000 -0.00006 0.00008 -2.34563 Y4 1.86010 0.00001 0.00000 -0.00076 -0.00076 1.85933 Z4 1.19816 0.00001 0.00000 0.00087 0.00085 1.19902 X5 -2.34593 -0.00003 0.00000 -0.00006 0.00009 -2.34585 Y5 0.10766 0.00001 0.00000 0.00115 0.00115 0.10880 Z5 -2.20989 -0.00001 0.00000 0.00024 0.00023 -2.20967 X6 -2.34592 -0.00004 0.00000 0.00007 0.00021 -2.34571 Y6 -1.96766 -0.00001 0.00000 -0.00025 -0.00025 -1.96792 Z6 1.01173 0.00001 0.00000 -0.00086 -0.00088 1.01085 X7 -1.77110 0.00025 0.00000 0.00127 0.00141 -1.76968 Y7 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 Z7 0.00003 -0.00002 0.00000 -0.00005 -0.00007 -0.00003 X8 1.38207 -0.00004 0.00000 -0.00027 -0.00013 1.38194 Y8 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00005 Z8 -0.00002 0.00002 0.00000 -0.00004 -0.00006 -0.00007 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001414 0.001800 YES RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-2.149394D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 12:55:14 2013.