Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4852. 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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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: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ej410\Desktop\3rd year computational lab\3rdyearlab\da y 3\NH3BH3\EKJ_NH3BH3_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.9508 -0.0013 H -1.0968 -0.4765 -0.8228 H -1.0968 -0.4743 0.824 H 1.2417 -1.171 0.0016 H 1.2418 0.5841 -1.0149 H 1.2418 0.5868 1.0133 N -0.7313 0. 0. B 0.9368 0. 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 -1.096800 0.950800 -0.001300 2 1 0 -1.096800 -0.476500 -0.822800 3 1 0 -1.096800 -0.474300 0.824000 4 1 0 1.241700 -1.171000 0.001600 5 1 0 1.241800 0.584100 -1.014900 6 1 0 1.241800 0.586800 1.013300 7 7 0 -0.731300 0.000000 0.000000 8 5 0 0.936800 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646830 0.000000 3 H 1.646824 1.646801 0.000000 4 H 3.157630 2.574985 2.574940 0.000000 5 H 2.575054 2.575039 3.157660 2.028213 0.000000 6 H 2.575065 3.157676 2.575037 2.028151 2.028202 7 N 1.018633 1.018647 1.018591 2.294335 2.294410 8 B 2.244894 2.244901 2.244875 1.210044 1.210050 6 7 8 6 H 0.000000 7 N 2.294392 0.000000 8 B 1.210015 1.668100 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 -1.096789 0.679290 0.665280 2 1 0 -1.096796 0.236523 -0.920912 3 1 0 -1.096782 -0.915764 0.255603 4 1 0 1.241712 -0.836609 -0.819338 5 1 0 1.241802 1.127863 -0.314861 6 1 0 1.241819 -0.291301 1.134130 7 7 0 -0.731289 -0.000005 0.000012 8 5 0 0.936811 0.000006 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4672422 17.4987623 17.4986801 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4344178918 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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. Keep R1 ints in memory in canonical form, NReq=2589507. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888881 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -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 canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 2.77D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.15D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 124 with 27 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 -- -14.41343 -6.67465 -0.94738 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50376 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02811 0.10579 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65295 0.66861 0.78869 0.80131 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44146 1.54899 1.54901 Alpha virt. eigenvalues -- 1.66066 1.76069 1.76073 2.00513 2.08658 Alpha virt. eigenvalues -- 2.18085 2.18090 2.27028 2.27029 2.29434 Alpha virt. eigenvalues -- 2.44307 2.44311 2.44801 2.69151 2.69154 Alpha virt. eigenvalues -- 2.72438 2.90638 2.90640 3.04019 3.16336 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40162 3.40164 3.63707 Alpha virt. eigenvalues -- 4.11333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418970 -0.021356 -0.021354 0.003400 -0.001438 -0.001439 2 H -0.021356 0.418971 -0.021357 -0.001439 -0.001439 0.003399 3 H -0.021354 -0.021357 0.418955 -0.001438 0.003399 -0.001438 4 H 0.003400 -0.001439 -0.001438 0.766726 -0.020037 -0.020041 5 H -0.001438 -0.001439 0.003399 -0.020037 0.766705 -0.020038 6 H -0.001439 0.003399 -0.001438 -0.020041 -0.020038 0.766691 7 N 0.338476 0.338478 0.338487 -0.027548 -0.027542 -0.027542 8 B -0.017536 -0.017535 -0.017534 0.417340 0.417342 0.417349 7 8 1 H 0.338476 -0.017536 2 H 0.338478 -0.017535 3 H 0.338487 -0.017534 4 H -0.027548 0.417340 5 H -0.027542 0.417342 6 H -0.027542 0.417349 7 N 6.475952 0.182843 8 B 0.182843 3.582103 Mulliken charges: 1 1 H 0.302277 2 H 0.302277 3 H 0.302280 4 H -0.116962 5 H -0.116952 6 H -0.116942 7 N -0.591604 8 B 0.035627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315230 8 B -0.315230 APT charges: 1 1 H 0.180594 2 H 0.180597 3 H 0.180606 4 H -0.235393 5 H -0.235385 6 H -0.235381 7 N -0.363356 8 B 0.527718 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178441 8 B -0.178441 Electronic spatial extent (au): = 117.9556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5650 Y= 0.0001 Z= 0.0001 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5750 ZZ= -15.5750 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3557 YY= 0.1779 ZZ= 0.1779 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3931 YYY= -1.0899 ZZZ= -1.1599 XYY= -8.1089 XXY= 0.0000 XXZ= 0.0001 XZZ= -8.1088 YZZ= 1.0900 YYZ= 1.1604 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7268 YYYY= -34.2966 ZZZZ= -34.2956 XXXY= -0.0001 XXXZ= 0.0004 YYYX= 0.5371 YYYZ= 0.0000 ZZZX= 0.5722 ZZZY= -0.0001 XXYY= -23.5238 XXZZ= -23.5237 YYZZ= -11.4320 XXYZ= 0.0000 YYXZ= -0.5716 ZZXY= -0.5372 N-N= 4.043441789180D+01 E-N=-2.729553708165D+02 KE= 8.236627063285D+01 Exact polarizability: 22.954 0.000 24.111 0.000 0.000 24.110 Approx polarizability: 26.343 0.000 31.244 0.001 0.000 31.244 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 --- 0.0010 0.0011 0.0012 17.3560 17.7505 38.8436 Low frequencies --- 266.2320 632.1439 639.3754 Diagonal vibrational polarizability: 5.0268193 2.5464434 2.5462341 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 -- 266.2311 632.1439 639.3753 Red. masses -- 1.0078 5.0016 1.0452 Frc consts -- 0.0421 1.1776 0.2517 IR Inten -- 0.0000 14.0373 3.5449 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.31 -0.32 0.36 0.00 0.00 -0.33 -0.19 0.06 2 1 0.00 -0.43 -0.11 0.36 0.00 0.00 -0.26 -0.20 0.03 3 1 0.00 0.12 0.43 0.36 0.00 0.00 0.58 -0.17 0.03 4 1 0.00 0.25 -0.26 -0.29 0.02 0.02 -0.26 -0.13 0.05 5 1 0.00 0.10 0.35 -0.29 -0.03 0.01 0.46 -0.11 0.02 6 1 0.00 -0.35 -0.09 -0.29 0.01 -0.03 -0.20 -0.15 0.01 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.05 -0.01 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.03 -0.01 4 5 6 A A A Frequencies -- 639.4775 1069.3400 1069.3731 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2518 0.8991 0.8991 IR Inten -- 3.5438 40.4996 40.5078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.49 -0.02 -0.19 0.06 0.09 -0.08 -0.44 -0.04 -0.06 2 1 0.53 -0.05 -0.18 0.36 0.09 -0.03 0.27 -0.09 -0.07 3 1 -0.04 -0.05 -0.21 -0.41 0.05 -0.06 0.17 -0.06 -0.11 4 1 -0.38 0.00 -0.12 -0.08 -0.12 0.12 0.62 0.01 0.04 5 1 -0.03 -0.03 -0.15 0.58 -0.02 0.07 -0.24 0.06 0.15 6 1 0.41 -0.04 -0.11 -0.50 -0.11 0.00 -0.38 0.12 0.06 7 7 0.00 0.01 0.05 0.00 -0.08 0.07 0.00 0.07 0.08 8 5 0.00 0.01 0.03 0.00 0.11 -0.08 0.00 -0.08 -0.11 7 8 9 A A A Frequencies -- 1196.4598 1203.7587 1203.8004 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9057 0.9058 IR Inten -- 109.0564 3.4939 3.4994 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 0.00 -0.02 0.01 0.00 3 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 4 1 0.55 0.12 0.12 -0.28 -0.10 -0.09 0.00 -0.53 0.54 5 1 0.55 -0.17 0.05 0.14 0.11 0.65 -0.24 0.21 0.33 6 1 0.55 0.04 -0.17 0.14 0.65 0.10 0.24 -0.34 -0.21 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 10 11 12 A A A Frequencies -- 1329.2775 1676.2168 1676.2862 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2276 1.7474 1.7475 IR Inten -- 113.5457 27.5498 27.5586 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.15 0.15 -0.20 -0.44 0.30 -0.20 0.30 -0.45 2 1 0.53 0.05 -0.21 0.28 0.23 -0.09 -0.08 0.69 0.22 3 1 0.53 -0.20 0.06 -0.07 0.23 0.69 0.28 -0.09 0.22 4 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 7 7 -0.11 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.3735 2530.2433 2530.3828 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2157 4.2162 IR Inten -- 67.2105 231.3396 231.3278 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.15 -0.40 -0.39 -0.18 0.47 0.47 0.11 -0.30 -0.28 5 1 0.15 0.54 -0.15 0.19 0.66 -0.19 0.10 0.36 -0.09 6 1 0.15 -0.14 0.54 -0.01 -0.01 -0.03 -0.22 0.20 -0.76 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.04 0.00 0.00 0.00 -0.10 -0.02 0.00 -0.02 0.10 16 17 18 A A A Frequencies -- 3462.4268 3579.1851 3579.6014 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2429 8.2448 IR Inten -- 2.5099 27.9238 27.9361 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.39 -0.38 -0.22 0.44 0.42 -0.17 0.32 0.33 2 1 0.18 -0.14 0.53 0.26 -0.18 0.68 -0.11 0.06 -0.28 3 1 0.18 0.53 -0.15 -0.04 -0.10 0.01 0.28 0.73 -0.21 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.04 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.08 0.01 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 -- 24.56525 103.13536 103.13585 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52587 0.83981 0.83980 Rotational constants (GHZ): 73.46724 17.49876 17.49868 Zero-point vibrational energy 183949.5 (Joules/Mol) 43.96498 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.05 909.51 919.92 920.06 1538.54 (Kelvin) 1538.59 1721.44 1731.94 1732.00 1912.53 2411.70 2411.80 3554.31 3640.45 3640.65 4981.65 5149.64 5150.24 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.597 6.044 3.092 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.381041D-21 -21.419028 -49.319135 Total V=0 0.641933D+11 10.807490 24.885165 Vib (Bot) 0.967860D-32 -32.014187 -73.715390 Vib (Bot) 1 0.727303D+00 -0.138284 -0.318412 Vib (V=0) 0.163054D+01 0.212331 0.488910 Vib (V=0) 1 0.138259D+01 0.140694 0.323961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578650D+04 3.762416 8.663282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000054767 -0.000125077 0.000003645 2 1 0.000062601 0.000067621 0.000116882 3 1 0.000044473 0.000048842 -0.000077857 4 1 -0.000039243 0.000115571 -0.000002441 5 1 -0.000044467 -0.000058570 0.000103339 6 1 -0.000041773 -0.000049639 -0.000091483 7 7 -0.000054108 0.000013715 -0.000043055 8 5 0.000017749 -0.000012464 -0.000009031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125077 RMS 0.000064654 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 --- 0.00270 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12356 0.14023 Eigenvalues --- 0.14024 0.19803 0.30421 0.50804 0.50810 Eigenvalues --- 0.61162 0.94687 0.94711 Angle between quadratic step and forces= 46.45 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000005 -0.000007 -0.000001 -0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07265 0.00005 0.00000 0.00060 0.00061 -2.07204 Y1 1.79675 -0.00013 0.00000 -0.00022 -0.00022 1.79653 Z1 -0.00246 0.00000 0.00000 0.00001 0.00000 -0.00246 X2 -2.07265 0.00006 0.00000 0.00057 0.00058 -2.07208 Y2 -0.90045 0.00007 0.00000 0.00012 0.00012 -0.90033 Z2 -1.55487 0.00012 0.00000 0.00021 0.00020 -1.55467 X3 -2.07265 0.00004 0.00000 0.00055 0.00055 -2.07210 Y3 -0.89630 0.00005 0.00000 0.00014 0.00014 -0.89615 Z3 1.55713 -0.00008 0.00000 -0.00013 -0.00014 1.55699 X4 2.34647 -0.00004 0.00000 -0.00046 -0.00046 2.34601 Y4 -2.21287 0.00012 0.00000 0.00048 0.00047 -2.21240 Z4 0.00302 0.00000 0.00000 -0.00005 -0.00006 0.00297 X5 2.34666 -0.00004 0.00000 -0.00058 -0.00057 2.34609 Y5 1.10379 -0.00006 0.00000 -0.00025 -0.00026 1.10353 Z5 -1.91788 0.00010 0.00000 0.00046 0.00046 -1.91743 X6 2.34666 -0.00004 0.00000 -0.00061 -0.00061 2.34605 Y6 1.10889 -0.00005 0.00000 -0.00020 -0.00021 1.10868 Z6 1.91486 -0.00009 0.00000 -0.00041 -0.00041 1.91445 X7 -1.38196 -0.00005 0.00000 0.00033 0.00033 -1.38162 Y7 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 Z7 0.00000 -0.00004 0.00000 -0.00003 -0.00004 -0.00004 X8 1.77030 0.00002 0.00000 -0.00042 -0.00042 1.76988 Y8 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 Z8 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.909277D-07 Optimization completed. -- Stationary point found. 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00000365,-0.00006260,-0.00006762,-0.00011688,-0.00004447,-0.00004884,0 .00007786,0.00003924,-0.00011557,0.00000244,0.00004447,0.00005857,-0.0 0010334,0.00004177,0.00004964,0.00009148,0.00005411,-0.00001371,0.0000 4305,-0.00001775,0.00001246,0.00000903|||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 13:51:04 2014.