Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1392. 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 03-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwt12\Inorganic Computational\MWT_NH3BH3_FREQ_631G_DP. 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 MWT Frequency B3LYP/6-31G (dp) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00122 H -1.09679 -0.47644 -0.82277 H -1.0968 -0.47432 0.82399 H 1.24175 -1.17099 0.00152 H 1.24175 0.58418 -1.01486 H 1.24175 0.5868 1.01334 N -0.73127 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 -1.096802 0.950757 -0.001224 2 1 0 -1.096793 -0.476441 -0.822769 3 1 0 -1.096795 -0.474321 0.823993 4 1 0 1.241745 -1.170986 0.001515 5 1 0 1.241752 0.584179 -1.014859 6 1 0 1.241753 0.586802 1.013344 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646764 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574996 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028205 2.028205 7 N 1.018604 1.018604 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 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 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 -0.177749 0.562907 -1.326068 2 1 0 1.018989 -0.489252 -0.910601 3 1 0 -0.550927 -0.986439 -0.911220 4 1 0 0.228542 -0.723567 1.528843 5 1 0 0.688170 1.184657 1.017920 6 1 0 -1.245390 0.572318 1.017158 7 7 0 0.064519 -0.202858 -0.699598 8 5 0 -0.082654 0.259876 0.896230 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684614 17.4992519 17.4992495 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 40.4349517507 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) = -83.2246888720 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 1.93D+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 1.33D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.33D-04 6.63D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.69D-07 3.15D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.43D-10 6.07D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.82D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 125 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 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180593 2 H 0.180593 3 H 0.180592 4 H -0.235385 5 H -0.235388 6 H -0.235386 7 N -0.363331 8 B 0.527713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178446 8 B -0.178446 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4910 Y= -1.5438 Z= -5.3241 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5792 YY= -15.6161 ZZ= -16.0631 XY= 0.0131 XZ= 0.0450 YZ= -0.1415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1736 YY= 0.1367 ZZ= -0.3103 XY= 0.0131 XZ= 0.0450 YZ= -0.1415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3571 YYY= -5.8108 ZZZ= -18.1172 XYY= -0.5011 XXY= -3.1705 XXZ= -7.3305 XZZ= 0.1977 YZZ= -0.6200 YYZ= -7.6643 XYZ= 0.1160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6497 YYYY= -40.3217 ZZZZ= -100.5208 XXXY= 0.6000 XXXZ= 2.5390 YYYX= 1.4052 YYYZ= -9.8657 ZZZX= 3.1054 ZZZY= -9.7662 XXYY= -12.3036 XXZZ= -22.9563 YYZZ= -23.1305 XXYZ= -2.7986 YYXZ= 1.4897 ZZXY= 0.0635 N-N= 4.043495175073D+01 E-N=-2.729564734622D+02 KE= 8.236638372673D+01 Exact polarizability: 24.101 0.028 24.021 0.098 -0.307 23.051 Approx polarizability: 31.206 0.120 30.867 0.414 -1.301 26.758 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 --- -0.0003 0.0003 0.0003 16.5254 17.2303 37.1484 Low frequencies --- 265.8634 632.2046 639.2911 Diagonal vibrational polarizability: 2.5661491 2.7375687 4.8158760 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 -- 265.8634 632.2046 639.2911 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0336 3.5483 Atom AN X Y Z X Y Z X Y Z 1 1 -0.43 -0.14 0.00 -0.03 0.10 0.34 0.21 0.03 -0.06 2 1 0.10 0.42 -0.11 -0.03 0.10 0.34 0.13 0.20 0.52 3 1 0.33 -0.29 0.11 -0.03 0.10 0.35 0.23 -0.11 -0.44 4 1 -0.35 -0.11 0.00 0.02 -0.05 -0.28 0.15 0.02 -0.05 5 1 0.26 -0.23 0.09 0.00 -0.10 -0.27 0.16 -0.10 -0.34 6 1 0.08 0.34 -0.09 0.06 -0.09 -0.27 0.07 0.15 0.40 7 7 0.00 0.00 0.00 -0.03 0.10 0.35 -0.05 -0.01 0.00 8 5 0.00 0.00 0.00 0.04 -0.13 -0.46 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 639.3480 1069.3069 1069.3502 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5493 40.5048 40.5068 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.33 0.51 -0.13 0.01 0.10 0.03 -0.19 -0.40 2 1 0.00 0.13 -0.28 -0.03 -0.14 -0.41 -0.02 -0.09 0.15 3 1 -0.02 0.09 -0.39 -0.13 0.11 0.29 0.01 -0.01 0.33 4 1 -0.05 0.23 0.40 0.17 0.00 -0.14 -0.03 0.22 0.57 5 1 -0.02 0.05 -0.30 0.14 -0.18 -0.41 -0.03 -0.02 -0.45 6 1 0.01 0.09 -0.21 -0.01 0.20 0.57 0.04 0.11 -0.21 7 7 0.01 -0.04 0.01 0.10 0.01 0.01 -0.01 0.10 -0.03 8 5 0.01 -0.03 0.01 -0.13 -0.01 -0.01 0.01 -0.13 0.04 7 8 9 A A A Frequencies -- 1196.4456 1203.7492 1203.7946 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9057 0.9058 IR Inten -- 109.0408 3.4981 3.5001 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.01 2 1 0.01 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 3 1 0.00 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.02 4 1 -0.10 0.31 0.47 0.34 -0.10 -0.21 0.64 0.29 0.09 5 1 -0.17 0.03 0.55 -0.42 0.28 0.11 0.37 -0.39 0.33 6 1 0.12 0.12 0.55 0.18 0.71 -0.15 -0.08 0.04 -0.31 7 7 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.01 -0.03 -0.11 -0.01 -0.07 0.02 -0.07 0.01 -0.01 10 11 12 A A A Frequencies -- 1329.3133 1676.2139 1676.2319 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5386 27.5520 27.5537 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.34 0.45 -0.23 -0.29 -0.21 0.68 0.12 -0.09 2 1 0.16 0.11 0.54 0.20 0.46 0.13 0.07 0.54 -0.33 3 1 -0.19 0.00 0.54 -0.55 0.47 -0.16 -0.07 -0.08 0.31 4 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 7 7 0.01 -0.03 -0.11 0.04 -0.04 0.02 -0.05 -0.04 0.01 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3532 2530.2865 2530.2968 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2091 231.3283 231.3291 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 4 1 -0.15 0.47 -0.30 0.15 -0.51 0.33 -0.14 0.42 -0.28 5 1 -0.37 -0.44 -0.06 0.08 0.12 0.01 0.51 0.61 0.09 6 1 0.55 -0.15 -0.06 0.73 -0.19 -0.09 0.27 -0.09 -0.03 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.01 0.04 -0.09 0.05 -0.02 -0.06 -0.09 0.02 16 17 18 A A A Frequencies -- 3462.6345 3579.5714 3579.5991 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2446 8.2448 IR Inten -- 2.5091 27.9232 27.9234 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.45 -0.33 -0.09 0.25 -0.20 0.17 -0.56 0.45 2 1 0.55 -0.16 -0.09 0.44 -0.15 -0.09 0.62 -0.18 -0.13 3 1 -0.36 -0.44 -0.09 0.49 0.62 0.16 -0.06 -0.05 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.01 0.04 -0.06 -0.05 0.01 -0.05 0.06 -0.02 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 -- 24.56484 103.13248 103.13249 X -0.08823 0.00000 0.99610 Y 0.27741 0.96044 0.02457 Z 0.95669 -0.27849 0.08474 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46846 17.49925 17.49925 Zero-point vibrational energy 183948.9 (Joules/Mol) 43.96484 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.52 909.60 919.80 919.88 1538.49 (Kelvin) 1538.55 1721.42 1731.92 1731.99 1912.58 2411.69 2411.72 3554.28 3640.51 3640.53 4981.95 5150.20 5150.24 Zero-point correction= 0.070062 (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= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381390D-21 -21.418630 -49.318219 Total V=0 0.642368D+11 10.807784 24.885842 Vib (Bot) 0.968785D-32 -32.013772 -73.714435 Vib (Bot) 1 0.728444D+00 -0.137604 -0.316845 Vib (V=0) 0.163171D+01 0.212642 0.489626 Vib (V=0) 1 0.138353D+01 0.140989 0.324640 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000051721 -0.000098352 0.000000015 2 1 0.000051841 0.000049492 0.000085420 3 1 0.000052048 0.000049439 -0.000085692 4 1 -0.000040133 0.000116244 -0.000000161 5 1 -0.000039831 -0.000057643 0.000099990 6 1 -0.000039987 -0.000057648 -0.000099577 7 7 -0.000056093 -0.000000602 0.000000265 8 5 0.000020435 -0.000000931 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116244 RMS 0.000059761 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 0.19804 0.30421 0.50806 0.50807 Eigenvalues --- 0.61173 0.94705 0.94708 Angle between quadratic step and forces= 45.34 degrees. Linear search not attempted -- first point. TrRot= -0.000007 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 -2.07266 0.00005 0.00000 0.00058 0.00057 -2.07209 Y1 1.79667 -0.00010 0.00000 -0.00016 -0.00016 1.79651 Z1 -0.00231 0.00000 0.00000 -0.00001 -0.00001 -0.00232 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07207 Y2 -0.90034 0.00005 0.00000 0.00007 0.00007 -0.90027 Z2 -1.55481 0.00009 0.00000 0.00014 0.00014 -1.55467 X3 -2.07264 0.00005 0.00000 0.00058 0.00057 -2.07207 Y3 -0.89634 0.00005 0.00000 0.00009 0.00009 -0.89625 Z3 1.55712 -0.00009 0.00000 -0.00013 -0.00013 1.55699 X4 2.34656 -0.00004 0.00000 -0.00051 -0.00052 2.34604 Y4 -2.21284 0.00012 0.00000 0.00051 0.00051 -2.21234 Z4 0.00286 0.00000 0.00000 -0.00001 -0.00001 0.00285 X5 2.34657 -0.00004 0.00000 -0.00051 -0.00051 2.34606 Y5 1.10394 -0.00006 0.00000 -0.00025 -0.00025 1.10369 Z5 -1.91781 0.00010 0.00000 0.00044 0.00044 -1.91737 X6 2.34657 -0.00004 0.00000 -0.00052 -0.00052 2.34605 Y6 1.10890 -0.00006 0.00000 -0.00026 -0.00026 1.10864 Z6 1.91494 -0.00010 0.00000 -0.00043 -0.00043 1.91451 X7 -1.38189 -0.00006 0.00000 0.00027 0.00027 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.740301D-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 Tue Mar 03 10:10:46 2015.