Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 892. 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 11-Oct-2013 ****************************************** %NoSave %chk=H:\3rdyearlab\0910\Ammonia Borane\NH3BH3Freq.chk %rwf=NH3BH3Freq.rwf 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93658 H -0.12206 1.16434 -1.24147 H 1.06938 -0.47647 -1.24147 N 0. 0. 0.73113 H 0.76927 0.55858 1.09648 H -0.86838 0.38692 1.09648 H 0.09911 -0.9455 1.09648 H -0.94732 -0.68788 -1.24147 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 -0.936583 2 1 0 -0.122058 1.164340 -1.241474 3 1 0 1.069377 -0.476465 -1.241474 4 7 0 0.000000 0.000000 0.731127 5 1 0 0.769273 0.558581 1.096482 6 1 0 -0.868382 0.386919 1.096482 7 1 0 0.099109 -0.945500 1.096482 8 1 0 -0.947319 -0.687875 -1.241474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209770 0.000000 3 H 1.209770 2.027747 0.000000 4 N 1.667710 2.293848 2.293848 0.000000 5 H 2.244359 2.574384 2.574378 1.018468 0.000000 6 H 2.244359 2.574378 3.156957 1.018468 1.646627 7 H 2.244359 3.156957 2.574384 1.018468 1.646627 8 H 1.209770 2.027747 2.027747 2.293848 3.156957 6 7 8 6 H 0.000000 7 H 1.646627 0.000000 8 H 2.574384 2.574378 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 5 0 0.000000 0.000000 -0.936583 2 1 0 -1.164340 -0.122058 -1.241474 3 1 0 0.476465 1.069377 -1.241474 4 7 0 0.000000 0.000000 0.731127 5 1 0 -0.558581 0.769273 1.096482 6 1 0 -0.386919 -0.868382 1.096482 7 1 0 0.945500 0.099109 1.096482 8 1 0 0.687875 -0.947319 -1.241474 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4933207 17.5069340 17.5069340 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 40.4427751660 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= 8.40D-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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. 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) = -83.2246890859 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 canonical form, NReq=2559269. 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= 2.39D-01 1.48D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.38D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.65D-06 6.57D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.00D-08 2.59D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.97D-12 6.25D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.55D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (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 0.10585 0.10585 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 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 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 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90680 2.90680 3.04080 3.16380 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 0.182976 -0.017554 -0.017554 2 H 0.417381 0.766688 -0.020034 -0.027571 -0.001442 -0.001442 3 H 0.417381 -0.020034 0.766688 -0.027571 -0.001442 0.003405 4 N 0.182976 -0.027571 -0.027571 6.475567 0.338533 0.338533 5 H -0.017554 -0.001442 -0.001442 0.338533 0.418937 -0.021356 6 H -0.017554 -0.001442 0.003405 0.338533 -0.021356 0.418937 7 H -0.017554 0.003405 -0.001442 0.338533 -0.021356 -0.021356 8 H 0.417381 -0.020034 -0.020034 -0.027571 0.003405 -0.001442 7 8 1 B -0.017554 0.417381 2 H 0.003405 -0.020034 3 H -0.001442 -0.020034 4 N 0.338533 -0.027571 5 H -0.021356 0.003405 6 H -0.021356 -0.001442 7 H 0.418937 -0.001442 8 H -0.001442 0.766688 Mulliken charges: 1 1 B 0.035455 2 H -0.116950 3 H -0.116950 4 N -0.591429 5 H 0.302275 6 H 0.302275 7 H 0.302275 8 H -0.116950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315396 4 N 0.315396 APT charges: 1 1 B 0.527378 2 H -0.235332 3 H -0.235330 4 N -0.363360 5 H 0.180659 6 H 0.180659 7 H 0.180659 8 H -0.235332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178616 4 N 0.178616 Electronic spatial extent (au): = 117.9160 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= -16.1087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5141 YYY= -0.4906 ZZZ= 18.3849 XYY= -1.5141 XXY= 0.4906 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6761 XXXY= 0.0000 XXXZ= 0.7456 YYYX= 0.0000 YYYZ= -0.2415 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5139 YYZZ= -23.5139 XXYZ= 0.2415 YYXZ= -0.7456 ZZXY= 0.0000 N-N= 4.044277516603D+01 E-N=-2.729732861005D+02 KE= 8.236809211898D+01 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 --- -0.1418 -0.0945 -0.0215 2.3376 2.3723 4.7234 Low frequencies --- 263.4467 632.9779 638.4653 Diagonal vibrational polarizability: 2.5455839 2.5455626 5.0240310 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 E Frequencies -- 263.4467 632.9779 638.4653 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0114 3.5460 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 -0.01 0.03 0.00 2 1 -0.04 0.36 0.00 0.03 0.00 0.29 0.04 -0.15 -0.08 3 1 0.33 -0.15 0.00 -0.01 -0.03 0.29 0.06 -0.12 -0.35 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.01 0.05 0.00 5 1 -0.36 -0.26 0.00 0.00 0.00 -0.36 0.04 -0.17 0.55 6 1 0.41 -0.18 0.00 0.00 0.00 -0.36 0.07 -0.18 -0.45 7 1 -0.05 0.45 0.00 0.00 0.00 -0.36 0.05 -0.20 -0.11 8 1 -0.29 -0.21 0.00 -0.02 0.03 0.29 0.02 -0.11 0.43 4 5 6 E E E Frequencies -- 638.4654 1069.1776 1069.1777 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5464 40.5091 40.5091 Atom AN X Y Z X Y Z X Y Z 1 5 0.03 0.01 0.00 0.13 -0.05 0.00 0.05 0.13 0.00 2 1 -0.10 -0.04 0.45 -0.04 0.07 0.56 0.00 -0.15 0.28 3 1 -0.14 -0.02 -0.30 -0.15 0.07 -0.04 -0.01 -0.04 -0.63 4 7 0.05 0.01 0.00 -0.10 0.04 0.00 -0.04 -0.10 0.00 5 1 -0.20 -0.07 -0.20 0.09 -0.01 0.37 0.06 0.09 -0.24 6 1 -0.19 -0.04 -0.38 0.12 -0.05 0.02 0.02 0.07 0.45 7 1 -0.17 -0.06 0.58 0.07 -0.05 -0.40 0.02 0.12 -0.20 8 1 -0.14 -0.06 -0.15 -0.09 -0.03 -0.53 -0.10 -0.10 0.34 7 8 9 A E E Frequencies -- 1196.1889 1203.5592 1203.5593 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9692 3.4679 3.4678 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 0.07 -0.03 0.00 -0.03 -0.07 0.00 2 1 -0.17 -0.02 0.55 0.08 0.35 -0.25 -0.13 0.66 0.13 3 1 0.07 0.16 0.55 -0.68 0.31 0.01 -0.09 -0.11 -0.28 4 7 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 7 1 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 8 1 0.10 -0.14 0.55 -0.26 -0.33 0.24 0.55 0.31 0.15 10 11 12 A E E Frequencies -- 1328.7897 1676.0410 1676.0411 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6306 27.5664 27.5663 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 4 7 0.00 0.00 0.11 -0.01 -0.06 0.00 -0.06 0.01 0.00 5 1 -0.12 0.17 -0.53 0.49 0.23 0.20 0.36 0.40 -0.20 6 1 -0.09 -0.19 -0.53 -0.23 -0.05 -0.28 0.65 -0.33 -0.07 7 1 0.21 0.02 -0.53 -0.11 0.71 0.08 -0.12 -0.21 0.28 8 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 13 14 15 A E E Frequencies -- 2471.9811 2532.0763 2532.0768 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2059 231.2490 231.2463 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.09 -0.05 0.00 -0.05 -0.09 0.00 2 1 0.55 0.06 0.15 -0.62 -0.07 -0.17 0.47 0.04 0.13 3 1 -0.23 -0.51 0.15 0.05 0.08 -0.03 0.31 0.71 -0.21 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.01 -0.01 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 -0.01 7 1 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 -0.33 0.45 0.15 -0.42 0.59 0.20 -0.19 0.24 0.08 16 17 18 A E E Frequencies -- 3464.1182 3581.1741 3581.1742 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2521 8.2521 IR Inten -- 2.5120 27.9599 27.9601 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 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.04 0.07 0.03 0.00 -0.03 0.07 0.00 5 1 0.32 -0.44 -0.18 -0.08 0.13 0.06 0.44 -0.60 -0.28 6 1 0.22 0.50 -0.18 -0.22 -0.52 0.21 -0.22 -0.46 0.19 7 1 -0.55 -0.06 -0.18 -0.72 -0.07 -0.27 0.24 0.04 0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - 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 7 and mass 14.00307 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 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 -- 24.55653 103.08722 103.08722 X 0.00000 0.96152 0.27472 Y 0.00000 -0.27472 0.96152 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52712 0.84020 0.84020 Rotational constants (GHZ): 73.49332 17.50693 17.50693 Zero-point vibrational energy 183976.6 (Joules/Mol) 43.97147 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.04 910.71 918.61 918.61 1538.31 (Kelvin) 1538.31 1721.05 1731.65 1731.65 1911.83 2411.45 2411.45 3556.62 3643.09 3643.09 4984.09 5152.50 5152.50 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= 0.047610 Sum of electronic and zero-point Energies= -83.154616 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 46.384 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 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.126237D-21 -21.898814 -50.423883 Total V=0 0.215010D+11 10.332459 23.791365 Vib (Bot) 0.962563D-32 -32.016571 -73.720879 Vib (Bot) 1 0.736015D+00 -0.133113 -0.306505 Vib (V=0) 0.163946D+01 0.214702 0.494369 Vib (V=0) 1 0.138979D+01 0.142948 0.329149 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192758D+04 3.285014 7.564023 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000002 0.000000003 -0.000000108 2 1 0.000000163 -0.000000319 -0.000000071 3 1 -0.000000352 0.000000020 -0.000000074 4 7 -0.000000001 0.000000002 -0.000004031 5 1 -0.000000014 0.000000067 0.000001456 6 1 -0.000000049 -0.000000049 0.000001453 7 1 0.000000064 -0.000000016 0.000001449 8 1 0.000000188 0.000000293 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004031 RMS 0.000000979 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 0.14022 Eigenvalues --- 0.14022 0.19816 0.30462 0.50868 0.50868 Eigenvalues --- 0.61218 0.94787 0.94787 Angle between quadratic step and forces= 73.85 degrees. ClnCor: largest displacement from symmetrization is 1.83D-07 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.52D-16 for atom 7. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.76989 0.00000 0.00000 0.00000 -0.00001 -1.76989 X2 -0.23066 0.00000 0.00000 0.00003 0.00003 -0.23063 Y2 2.20028 0.00000 0.00000 0.00000 0.00000 2.20028 Z2 -2.34605 0.00000 0.00000 -0.00001 -0.00001 -2.34605 X3 2.02083 0.00000 0.00000 -0.00001 -0.00001 2.02082 Y3 -0.90039 0.00000 0.00000 -0.00003 -0.00003 -0.90042 Z3 -2.34605 0.00000 0.00000 -0.00001 -0.00001 -2.34605 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.38163 0.00000 0.00000 -0.00001 -0.00001 1.38162 X5 1.45372 0.00000 0.00000 -0.00003 -0.00003 1.45369 Y5 1.05557 0.00000 0.00000 0.00003 0.00003 1.05559 Z5 2.07205 0.00000 0.00000 0.00002 0.00001 2.07206 X6 -1.64100 0.00000 0.00000 -0.00001 -0.00001 -1.64101 Y6 0.73117 0.00000 0.00000 -0.00004 -0.00004 0.73113 Z6 2.07205 0.00000 0.00000 0.00002 0.00001 2.07206 X7 0.18729 0.00000 0.00000 0.00004 0.00004 0.18733 Y7 -1.78674 0.00000 0.00000 0.00001 0.00001 -1.78673 Z7 2.07205 0.00000 0.00000 0.00002 0.00001 2.07206 X8 -1.79017 0.00000 0.00000 -0.00002 -0.00002 -1.79019 Y8 -1.29990 0.00000 0.00000 0.00003 0.00003 -1.29987 Z8 -2.34605 0.00000 0.00000 -0.00001 -0.00001 -2.34605 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-6.068981D-11 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 12:45:08 2013.