Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1712. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G09RevD.01 13-Apr-2013 04-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_631G_frequency.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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; ------------------------- SJL_BH3NH3_631G_frequency ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95068 1.0965 H -0.82331 -0.47534 1.0965 H 0.82331 -0.47534 1.0965 H 0. -1.17072 -1.24147 H -1.01387 0.58536 -1.24147 H 1.01387 0.58536 -1.24147 N 0. 0. 0.73112 B 0. 0. -0.93658 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 0.000000 0.950677 1.096495 2 1 0 -0.823310 -0.475339 1.096495 3 1 0 0.823310 -0.475339 1.096495 4 1 0 0.000000 -1.170719 -1.241473 5 1 0 -1.013873 0.585360 -1.241473 6 1 0 1.013873 0.585360 -1.241473 7 7 0 0.000000 0.000000 0.731123 8 5 0 0.000000 0.000000 -0.936584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646621 1.646620 0.000000 4 H 3.156963 2.574391 2.574391 0.000000 5 H 2.574391 2.574391 3.156963 2.027746 0.000000 6 H 2.574391 3.156963 2.574391 2.027746 2.027746 7 N 1.018471 1.018471 1.018471 2.293843 2.293844 8 B 2.244370 2.244370 2.244370 1.209769 1.209769 6 7 8 6 H 0.000000 7 N 2.293844 0.000000 8 B 1.209769 1.667707 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group CS[SG(BH2N),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.950677 1.096495 0.000000 2 1 0 0.475339 1.096495 0.823310 3 1 0 0.475339 1.096495 -0.823310 4 1 0 1.170719 -1.241473 0.000000 5 1 0 -0.585360 -1.241473 1.013873 6 1 0 -0.585360 -1.241473 -1.013873 7 7 0 0.000000 0.731123 0.000000 8 5 0 0.000000 -0.936584 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936015 17.5069323 17.5069316 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427641239 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=2593917. 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) = -83.2246891066 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=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 symmetry-blocked form, NReq=2563615. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 2.19D-15 4.76D-09 XBig12= 1.38D+01 1.88D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.19D-15 4.76D-09 XBig12= 1.88D-01 1.33D-01. 21 vectors produced by pass 2 Test12= 2.19D-15 4.76D-09 XBig12= 7.16D-04 1.01D-02. 21 vectors produced by pass 3 Test12= 2.19D-15 4.76D-09 XBig12= 1.77D-06 3.56D-04. 21 vectors produced by pass 4 Test12= 2.19D-15 4.76D-09 XBig12= 1.40D-09 9.68D-06. 5 vectors produced by pass 5 Test12= 2.19D-15 4.76D-09 XBig12= 4.53D-13 1.45D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 110 with 21 vectors. Isotropic polarizability for W= 0.000000 23.72 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 (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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418941 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418941 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418941 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766688 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766688 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766688 7 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338532 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475570 0.182975 8 B 0.182975 3.582084 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116951 5 H -0.116951 6 H -0.116951 7 N -0.591427 8 B 0.035460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315392 8 B -0.315392 APT charges: 1 1 H 0.180654 2 H 0.180653 3 H 0.180653 4 H -0.235328 5 H -0.235331 6 H -0.235331 7 N -0.363343 8 B 0.527372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178616 8 B -0.178616 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 5.5646 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -16.1085 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= -0.3567 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5915 YYY= 18.3852 ZZZ= 0.0000 XYY= 0.0000 XXY= 8.1062 XXZ= 0.0000 XZZ= 1.5915 YZZ= 8.1062 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -106.6758 ZZZZ= -34.2847 XXXY= -0.7837 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -11.4282 YYZZ= -23.5139 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7837 N-N= 4.044276412386D+01 E-N=-2.729732627313D+02 KE= 8.236808756555D+01 Symmetry A' KE= 7.822526549597D+01 Symmetry A" KE= 4.142822069576D+00 Exact polarizability: 24.102 0.000 22.944 0.000 0.000 24.102 Approx polarizability: 31.233 0.000 26.332 0.000 0.000 31.233 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 --- -2.8637 -1.2089 -0.0016 -0.0015 0.0013 3.5847 Low frequencies --- 263.3683 632.9737 638.4492 Diagonal vibrational polarizability: 2.5456723 5.0237581 2.5455556 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 -- 263.3683 632.9737 638.4492 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0114 3.5493 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 0.00 0.36 0.00 0.17 0.59 0.00 2 1 -0.39 0.00 0.22 0.00 0.36 0.00 0.20 -0.29 -0.02 3 1 0.39 0.00 0.22 0.00 0.36 0.00 0.20 -0.29 0.02 4 1 0.00 0.00 -0.36 0.03 -0.29 0.00 0.11 0.46 0.00 5 1 0.32 0.00 0.18 -0.02 -0.29 0.03 0.14 -0.23 0.02 6 1 -0.32 0.00 0.18 -0.02 -0.29 -0.03 0.14 -0.23 -0.02 7 7 0.00 0.00 0.00 0.00 0.36 0.00 -0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.48 0.00 -0.03 0.00 0.00 4 5 6 A" A' A" Frequencies -- 638.5057 1069.1684 1069.1820 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8990 IR Inten -- 3.5459 40.5057 40.5102 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 -0.07 -0.45 0.00 0.00 0.00 0.13 2 1 0.02 0.51 -0.18 -0.11 0.22 0.03 -0.03 -0.39 0.08 3 1 -0.02 -0.51 -0.18 -0.11 0.22 -0.03 0.03 0.39 0.08 4 1 0.00 0.00 -0.15 0.04 0.63 0.00 0.00 0.00 -0.17 5 1 -0.02 -0.40 -0.12 0.14 -0.31 0.06 -0.06 -0.55 -0.07 6 1 0.02 0.40 -0.12 0.14 -0.31 -0.06 0.06 0.55 -0.07 7 7 0.00 0.00 0.05 0.11 0.00 0.00 0.00 0.00 -0.11 8 5 0.00 0.00 0.03 -0.14 0.00 0.00 0.00 0.00 0.14 7 8 9 A' A" A' Frequencies -- 1196.1932 1203.5474 1203.5499 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9556 3.4676 3.4688 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 2 1 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.01 3 1 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.01 4 1 0.17 0.55 0.00 0.00 0.00 0.75 -0.13 -0.28 0.00 5 1 -0.09 0.55 0.15 0.38 -0.24 0.09 0.53 0.14 0.38 6 1 -0.09 0.55 -0.15 -0.38 0.24 0.09 0.53 0.14 -0.38 7 7 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 8 5 0.00 -0.11 0.00 0.00 0.00 -0.07 -0.07 0.00 0.00 10 11 12 A' A' A" Frequencies -- 1328.8082 1676.0328 1676.0351 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6337 27.5641 27.5662 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.53 0.00 -0.15 -0.29 0.00 0.00 0.00 0.75 2 1 -0.11 0.53 -0.18 0.52 0.14 -0.39 -0.39 0.25 0.08 3 1 -0.11 0.53 0.18 0.52 0.14 0.39 0.39 -0.25 0.08 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 7 7 0.00 -0.11 0.00 -0.06 0.00 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 13 14 15 A' A" A' Frequencies -- 2471.9692 2532.0593 2532.0857 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2218 IR Inten -- 67.2015 231.2506 231.2405 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 4 1 0.56 -0.15 0.00 0.00 0.00 -0.01 0.78 -0.22 0.00 5 1 -0.28 -0.15 0.48 -0.35 -0.19 0.58 0.18 0.11 -0.35 6 1 -0.28 -0.15 -0.48 0.35 0.19 0.58 0.18 0.11 0.35 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.04 0.00 0.00 0.00 -0.10 -0.10 0.00 0.00 16 17 18 A' A' A" Frequencies -- 3464.0885 3581.1286 3581.1405 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2519 8.2519 IR Inten -- 2.5110 27.9553 27.9559 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.18 0.00 0.76 -0.28 0.00 0.00 0.00 -0.02 2 1 -0.27 -0.18 -0.47 0.18 0.14 0.34 0.34 0.25 0.57 3 1 -0.27 -0.18 0.47 0.18 0.14 -0.34 -0.34 -0.25 0.57 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.00 0.04 0.00 -0.08 0.00 0.00 0.00 0.00 -0.08 8 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 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55644 103.08723 103.08724 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84020 0.84020 Rotational constants (GHZ): 73.49360 17.50693 17.50693 Zero-point vibrational energy 183975.4 (Joules/Mol) 43.97118 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.93 910.71 918.58 918.67 1538.29 (Kelvin) 1538.31 1721.05 1731.63 1731.64 1911.86 2411.43 2411.44 3556.61 3643.06 3643.10 4984.04 5152.44 5152.46 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 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= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378951D-21 -21.421417 -49.324635 Total V=0 0.645121D+11 10.809641 24.890119 Vib (Bot) 0.963177D-32 -32.016294 -73.720241 Vib (Bot) 1 0.736263D+00 -0.132967 -0.306168 Vib (V=0) 0.163970D+01 0.214764 0.494512 Vib (V=0) 1 0.138999D+01 0.143012 0.329297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578274D+04 3.762134 8.662634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000000612 -0.000000967 2 1 0.000000613 0.000000470 -0.000000526 3 1 -0.000000613 0.000000470 -0.000000526 4 1 0.000000000 -0.000000327 -0.000000193 5 1 -0.000000597 0.000000176 -0.000000815 6 1 0.000000597 0.000000176 -0.000000815 7 7 0.000000000 -0.000000120 0.000002208 8 5 0.000000000 -0.000000233 0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002208 RMS 0.000000734 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 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14021 Eigenvalues --- 0.14021 0.19816 0.30462 0.50868 0.50869 Eigenvalues --- 0.61217 0.94785 0.94785 Angle between quadratic step and forces= 42.16 degrees. ClnCor: largest displacement from symmetrization is 2.44D-13 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 1.79652 0.00000 0.00000 0.00000 0.00000 1.79652 Z1 2.07208 0.00000 0.00000 -0.00001 -0.00001 2.07207 X2 -1.55583 0.00000 0.00000 0.00000 0.00000 -1.55583 Y2 -0.89826 0.00000 0.00000 0.00000 0.00000 -0.89826 Z2 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 X3 1.55583 0.00000 0.00000 0.00000 0.00000 1.55583 Y3 -0.89826 0.00000 0.00000 0.00000 0.00000 -0.89826 Z3 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.21234 0.00000 0.00000 0.00000 0.00000 -2.21234 Z4 -2.34604 0.00000 0.00000 0.00000 0.00000 -2.34604 X5 -1.91594 0.00000 0.00000 0.00000 0.00000 -1.91594 Y5 1.10617 0.00000 0.00000 0.00000 0.00000 1.10617 Z5 -2.34604 0.00000 0.00000 -0.00001 0.00000 -2.34605 X6 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 Y6 1.10617 0.00000 0.00000 0.00000 0.00000 1.10617 Z6 -2.34604 0.00000 0.00000 -0.00001 0.00000 -2.34605 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38162 0.00000 0.00000 0.00000 0.00001 1.38163 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.76989 0.00000 0.00000 0.00001 0.00001 -1.76988 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.956907D-11 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 Wed Feb 04 16:41:16 2015.