Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4256. 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 28-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Ammonia Borane\qlobh3nh3freqSCF.ch k Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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; ----------- nh3BH3 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93658 H 1.01387 0.58536 -1.24147 H 0. -1.17072 -1.24147 H -1.01387 0.58536 -1.24147 N 0. 0. 0.73112 H 0. 0.95068 1.09649 H -0.82331 -0.47534 1.09649 H 0.82331 -0.47534 1.09649 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 5 0 0.000000 0.000000 -0.936576 2 1 0 1.013873 0.585360 -1.241474 3 1 0 0.000000 -1.170719 -1.241474 4 1 0 -1.013873 0.585360 -1.241474 5 7 0 0.000000 0.000000 0.731120 6 1 0 0.000000 0.950677 1.096488 7 1 0 -0.823310 -0.475338 1.096488 8 1 0 0.823310 -0.475338 1.096488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209772 0.000000 3 H 1.209771 2.027746 0.000000 4 H 1.209772 2.027746 2.027746 0.000000 5 N 1.667696 2.293842 2.293842 2.293842 0.000000 6 H 2.244356 2.574386 3.156959 2.574386 1.018470 7 H 2.244356 3.156959 2.574385 2.574386 1.018469 8 H 2.244356 2.574386 2.574385 3.156959 1.018469 6 7 8 6 H 0.000000 7 H 1.646620 0.000000 8 H 1.646620 1.646620 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 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 5 0 0.000000 0.000000 -0.936576 2 1 0 1.013873 0.585360 -1.241474 3 1 0 0.000000 -1.170720 -1.241474 4 1 0 -1.013873 0.585360 -1.241474 5 7 0 0.000000 0.000000 0.731120 6 1 0 0.000000 0.950677 1.096488 7 1 0 -0.823310 -0.475338 1.096488 8 1 0 0.823310 -0.475338 1.096488 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935879 17.5070920 17.5070920 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 40.4428676772 Hartrees. NAtoms= 8 NActive= 8 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= 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890877 A.U. after 12 cycles NFock= 12 Conv=0.34D-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=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.94D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.72D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.25D-12 7.37D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.54D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 15 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -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 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66104 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 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 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582088 0.417381 0.417381 0.417381 0.182979 -0.017554 2 H 0.417381 0.766688 -0.020034 -0.020034 -0.027571 -0.001442 3 H 0.417381 -0.020034 0.766688 -0.020034 -0.027571 0.003405 4 H 0.417381 -0.020034 -0.020034 0.766688 -0.027571 -0.001442 5 N 0.182979 -0.027571 -0.027571 -0.027571 6.475560 0.338533 6 H -0.017554 -0.001442 0.003405 -0.001442 0.338533 0.418940 7 H -0.017554 0.003405 -0.001442 -0.001442 0.338533 -0.021357 8 H -0.017554 -0.001442 -0.001442 0.003405 0.338533 -0.021357 7 8 1 B -0.017554 -0.017554 2 H 0.003405 -0.001442 3 H -0.001442 -0.001442 4 H -0.001442 0.003405 5 N 0.338533 0.338533 6 H -0.021357 -0.021357 7 H 0.418940 -0.021357 8 H -0.021357 0.418940 Mulliken charges: 1 1 B 0.035454 2 H -0.116951 3 H -0.116951 4 H -0.116951 5 N -0.591423 6 H 0.302274 7 H 0.302274 8 H 0.302274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315399 5 N 0.315399 APT charges: 1 1 B 0.527367 2 H -0.235331 3 H -0.235330 4 H -0.235331 5 N -0.363342 6 H 0.180655 7 H 0.180655 8 H 0.180655 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178625 5 N 0.178623 Electronic spatial extent (au): = 117.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3852 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2848 YYYY= -34.2848 ZZZZ= -106.6753 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4283 XXZZ= -23.5138 YYZZ= -23.5138 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044286767723D+01 E-N=-2.729734632658D+02 KE= 8.236809407814D+01 Symmetry A' KE= 7.822527020082D+01 Symmetry A" KE= 4.142823877319D+00 Exact polarizability: 24.102 0.000 24.102 0.000 0.000 22.944 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.332 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 --- -4.8361 -1.6211 -1.2960 0.0335 0.0539 0.2001 Low frequencies --- 263.3086 632.9964 638.4686 Diagonal vibrational polarizability: 2.5456668 2.5456573 5.0235814 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 A2 A1 E Frequencies -- 263.3086 632.9964 638.4686 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1809 0.2510 IR Inten -- 0.0000 14.0096 3.5470 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 0.01 0.00 2 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 -0.11 -0.01 -0.44 3 1 0.36 0.00 0.00 0.00 0.03 0.29 -0.15 -0.02 0.10 4 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.12 -0.05 0.34 5 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 0.01 0.00 6 1 0.45 0.00 0.00 0.00 0.00 -0.36 -0.21 -0.04 0.13 7 1 -0.22 0.39 0.00 0.00 0.00 -0.36 -0.18 -0.03 -0.56 8 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 -0.18 -0.06 0.43 4 5 6 E E E Frequencies -- 638.4702 1069.1748 1069.1761 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5479 40.5086 40.5071 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 -0.03 0.00 0.13 0.03 0.00 -0.03 0.13 0.00 2 1 -0.05 0.14 0.13 -0.06 0.02 -0.60 0.07 -0.15 -0.18 3 1 -0.03 0.11 -0.45 -0.16 -0.01 0.15 0.04 -0.04 0.61 4 1 -0.01 0.13 0.31 -0.08 -0.09 0.46 -0.04 -0.12 -0.43 5 7 0.01 -0.05 0.00 -0.10 -0.02 0.00 0.02 -0.10 0.00 6 1 -0.05 0.17 -0.57 0.12 0.02 -0.10 -0.03 0.07 -0.43 7 1 -0.06 0.20 0.17 0.08 0.00 0.43 -0.04 0.12 0.13 8 1 -0.03 0.19 0.40 0.09 0.05 -0.32 0.01 0.10 0.31 7 8 9 A1 E E Frequencies -- 1196.1935 1203.5400 1203.5408 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9560 3.4686 3.4689 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 -0.07 -0.02 0.00 0.02 -0.07 0.00 2 1 0.15 0.09 0.55 0.00 -0.25 -0.27 -0.39 0.60 -0.08 3 1 0.00 -0.17 0.55 0.73 -0.03 0.07 -0.17 -0.13 0.27 4 1 -0.15 0.09 0.55 0.17 0.50 0.20 0.35 0.43 -0.19 5 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.01 8 1 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 10 11 12 A1 E E Frequencies -- 1328.8040 1676.0270 1676.0270 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6329 27.5653 27.5649 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 3 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 5 7 0.00 0.00 0.11 -0.06 -0.01 0.00 -0.01 0.06 0.00 6 1 0.00 0.21 -0.53 0.74 -0.02 0.04 0.10 0.15 -0.28 7 1 -0.18 -0.11 -0.53 0.02 -0.32 -0.26 0.40 -0.57 0.11 8 1 0.18 -0.11 -0.53 0.13 0.45 0.23 -0.38 -0.47 0.17 13 14 15 A1 E E Frequencies -- 2471.9422 2532.0433 2532.0453 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2217 IR Inten -- 67.2029 231.2533 231.2452 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.04 0.10 0.02 0.00 -0.02 0.10 0.00 2 1 0.48 0.28 -0.15 -0.64 -0.38 0.20 -0.21 -0.11 0.07 3 1 0.00 -0.56 -0.15 0.01 -0.17 -0.05 0.00 -0.76 -0.21 4 1 -0.48 0.28 -0.15 -0.50 0.30 -0.16 0.46 -0.25 0.14 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A1 E E Frequencies -- 3464.1139 3581.1586 3581.1586 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2520 IR Inten -- 2.5112 27.9565 27.9570 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 6 1 0.00 0.55 0.18 0.00 -0.76 -0.28 0.02 0.00 0.00 7 1 -0.47 -0.27 0.18 -0.34 -0.18 0.14 -0.57 -0.34 0.24 8 1 0.47 -0.27 0.18 0.33 -0.18 0.14 -0.57 0.34 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55644 103.08629 103.08629 X 0.00000 -0.44721 0.89443 Y 0.00000 0.89443 0.44721 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52713 0.84021 0.84021 Rotational constants (GHZ): 73.49359 17.50709 17.50709 Zero-point vibrational energy 183974.8 (Joules/Mol) 43.97104 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.84 910.74 918.61 918.62 1538.30 (Kelvin) 1538.30 1721.05 1731.62 1731.62 1911.85 2411.43 2411.43 3556.57 3643.04 3643.04 4984.08 5152.48 5152.48 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047609 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= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 57.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126360D-21 -21.898392 -50.422911 Total V=0 0.215062D+11 10.332564 23.791608 Vib (Bot) 0.963509D-32 -32.016144 -73.719896 Vib (Bot) 1 0.736452D+00 -0.132856 -0.305912 Vib (V=0) 0.163988D+01 0.214812 0.494623 Vib (V=0) 1 0.139015D+01 0.143061 0.329409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192756D+04 3.285009 7.564012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.000002010 2 1 -0.000000134 -0.000000077 -0.000000003 3 1 0.000000000 0.000000155 -0.000000003 4 1 0.000000134 -0.000000077 -0.000000003 5 7 0.000000000 0.000000000 0.000001528 6 1 0.000000000 0.000000112 0.000000164 7 1 -0.000000097 -0.000000056 0.000000164 8 1 0.000000097 -0.000000056 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000523 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 --- 0.00264 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14021 Eigenvalues --- 0.14021 0.19817 0.30462 0.50867 0.50867 Eigenvalues --- 0.61218 0.94786 0.94786 Angle between quadratic step and forces= 46.41 degrees. ClnCor: largest displacement from symmetrization is 5.79D-11 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.76987 0.00000 0.00000 -0.00001 -0.00001 -1.76988 X2 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 Y2 1.10617 0.00000 0.00000 0.00000 0.00000 1.10617 Z2 -2.34605 0.00000 0.00000 -0.00001 -0.00001 -2.34605 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.21234 0.00000 0.00000 0.00000 0.00000 -2.21234 Z3 -2.34605 0.00000 0.00000 -0.00001 -0.00001 -2.34605 X4 -1.91594 0.00000 0.00000 0.00000 0.00000 -1.91594 Y4 1.10617 0.00000 0.00000 0.00000 0.00000 1.10617 Z4 -2.34605 0.00000 0.00000 -0.00001 -0.00001 -2.34605 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 1.38162 0.00000 0.00000 0.00001 0.00001 1.38162 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 1.79652 0.00000 0.00000 0.00000 0.00000 1.79652 Z6 2.07206 0.00000 0.00000 0.00001 0.00001 2.07207 X7 -1.55583 0.00000 0.00000 0.00000 0.00000 -1.55583 Y7 -0.89826 0.00000 0.00000 0.00000 0.00000 -0.89826 Z7 2.07206 0.00000 0.00000 0.00001 0.00001 2.07207 X8 1.55583 0.00000 0.00000 0.00000 0.00000 1.55583 Y8 -0.89826 0.00000 0.00000 0.00000 0.00000 -0.89826 Z8 2.07206 0.00000 0.00000 0.00001 0.00001 2.07207 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.893142D-11 Optimization completed. -- Stationary point found. 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BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 15:59:54 2014.