Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4332. 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 14-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\SC_NH3BH3_fr equency.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 -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48423 0.8182 H 1.0968 -0.46646 -0.82846 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 -1.241757 -1.170915 -0.012639 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818202 6 1 0 1.096800 -0.466463 -0.828462 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646760 7 N 2.294344 2.294338 2.294339 1.018607 1.018604 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 1.668064 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 0.047599 1.205525 1.207313 2 1 0 -1.035535 -0.508499 1.257871 3 1 0 0.991062 -0.589153 1.258507 4 1 0 -0.038718 -0.981373 -1.068786 5 1 0 -0.804750 0.475780 -1.110370 6 1 0 0.840707 0.410299 -1.109854 7 7 0 -0.000614 -0.021175 -0.730958 8 5 0 0.000787 0.027129 0.936406 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686093 17.4993007 17.4992913 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 40.4349857248 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) = -83.2246889986 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 1.12D-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= 9.76D-07 3.44D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.31D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.94739 -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 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 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 0.766712 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 8 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027546 0.417343 2 H -0.027546 0.417343 3 H -0.027546 0.417343 4 H 0.338484 -0.017535 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475920 0.182850 8 B 0.182850 3.582089 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 N -0.591583 8 B 0.035637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315235 8 B -0.315235 APT charges: 1 1 H -0.235383 2 H -0.235388 3 H -0.235388 4 H 0.180592 5 H 0.180591 6 H 0.180591 7 N -0.363327 8 B 0.527714 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): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0047 Y= -0.1612 Z= -5.5628 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5755 ZZ= -16.1078 XY= 0.0000 XZ= -0.0004 YZ= -0.0154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1773 ZZ= -0.3550 XY= 0.0000 XZ= -0.0004 YZ= -0.0154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1690 YYY= -2.2828 ZZZ= -18.3908 XYY= -0.1962 XXY= 1.3450 XXZ= -8.1512 XZZ= -0.0019 YZZ= -0.0645 YYZ= -8.0544 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2966 YYYY= -34.2670 ZZZZ= -106.6621 XXXY= -0.0056 XXXZ= -0.1237 YYYX= 0.0079 YYYZ= -0.2745 ZZZX= -0.0302 ZZZY= -1.0446 XXYY= -11.4872 XXZZ= -23.4680 YYZZ= -23.5684 XXYZ= -1.1274 YYXZ= 0.0830 ZZXY= -0.0044 N-N= 4.043498572476D+01 E-N=-2.729565404063D+02 KE= 8.236638669011D+01 Exact polarizability: 24.110 0.000 24.109 -0.001 -0.033 22.954 Approx polarizability: 31.244 0.000 31.240 -0.004 -0.142 26.347 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 --- -0.0011 -0.0004 0.0009 17.3039 18.1059 37.5201 Low frequencies --- 265.8630 632.2227 639.3730 Diagonal vibrational polarizability: 2.5467367 2.5487700 5.0232104 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 -- 265.8630 632.2227 639.3730 Red. masses -- 1.0078 5.0008 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0296 3.5492 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.01 0.00 0.00 -0.04 -0.29 -0.14 0.04 -0.16 2 1 0.17 -0.32 0.01 0.03 0.01 -0.29 -0.12 0.07 -0.29 3 1 0.19 0.31 -0.01 -0.03 0.01 -0.29 -0.10 0.05 0.45 4 1 -0.45 0.02 0.00 0.00 0.01 0.36 -0.20 0.06 -0.21 5 1 0.24 0.38 -0.01 0.00 0.01 0.36 -0.16 0.08 0.58 6 1 0.21 -0.40 0.01 0.00 0.01 0.36 -0.17 0.08 -0.37 7 7 0.00 0.00 0.00 0.00 0.01 0.36 0.04 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 -0.48 0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 639.4466 1069.3520 1069.3940 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2518 0.8991 0.8992 IR Inten -- 3.5493 40.5084 40.5106 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.09 0.43 -0.16 0.01 -0.19 -0.05 -0.02 0.60 2 1 -0.03 -0.14 -0.35 -0.08 0.09 -0.43 0.03 -0.13 -0.46 3 1 -0.07 -0.14 -0.07 -0.05 0.01 0.62 -0.08 -0.15 -0.13 4 1 -0.08 -0.14 0.55 0.12 -0.02 0.14 0.04 0.05 -0.43 5 1 -0.09 -0.19 -0.09 0.07 -0.03 -0.44 0.05 0.12 0.09 6 1 -0.06 -0.19 -0.45 0.09 -0.05 0.30 0.01 0.11 0.33 7 7 0.02 0.04 0.00 -0.10 0.04 0.00 -0.04 -0.10 0.00 8 5 0.01 0.03 0.00 0.13 -0.05 0.00 0.05 0.13 0.00 7 8 9 A A A Frequencies -- 1196.5071 1203.7764 1203.8084 Red. masses -- 1.1452 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0442 3.4965 3.4978 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.16 0.55 0.58 -0.10 0.18 -0.48 -0.08 0.22 2 1 0.16 0.09 0.54 -0.17 0.04 -0.28 -0.33 0.67 0.03 3 1 -0.15 0.11 0.54 0.33 0.62 0.08 0.25 0.15 -0.27 4 1 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.02 6 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.06 -0.04 0.00 0.04 -0.06 0.00 10 11 12 A A A Frequencies -- 1329.3791 1676.2377 1676.2388 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2278 1.7474 1.7474 IR Inten -- 113.5364 27.5506 27.5522 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 4 1 -0.01 -0.20 0.54 -0.15 -0.13 0.28 0.73 -0.06 0.06 5 1 -0.18 0.13 0.53 0.38 0.42 -0.20 0.17 0.48 0.20 6 1 0.19 0.11 0.53 -0.37 0.60 -0.11 -0.02 -0.28 -0.26 7 7 0.00 0.00 -0.11 0.01 -0.06 0.00 -0.06 -0.01 0.00 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 -- 2470.3660 2530.2942 2530.3102 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2159 4.2159 IR Inten -- 67.2128 231.3323 231.3222 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.56 0.13 -0.01 0.08 0.02 0.03 0.78 0.19 2 1 -0.49 -0.25 0.16 0.63 0.33 -0.21 0.29 0.14 -0.09 3 1 0.47 -0.29 0.16 0.53 -0.34 0.18 -0.39 0.23 -0.13 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 -0.01 0.00 0.01 -0.10 0.00 16 17 18 A A A Frequencies -- 3462.6535 3579.5859 3579.6135 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2447 8.2448 IR Inten -- 2.5089 27.9221 27.9227 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.01 0.00 0.00 4 1 0.02 0.55 0.16 0.03 0.77 0.26 -0.01 0.05 0.02 5 1 0.46 -0.29 0.19 -0.36 0.21 -0.16 0.53 -0.34 0.25 6 1 -0.49 -0.25 0.19 0.31 0.14 -0.13 0.60 0.32 -0.26 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 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 -- 24.56479 103.13219 103.13225 X 0.00084 0.00000 1.00000 Y 0.02896 0.99958 -0.00002 Z 0.99958 -0.02896 -0.00084 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46861 17.49930 17.49929 Zero-point vibrational energy 183952.3 (Joules/Mol) 43.96565 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.52 909.63 919.91 920.02 1538.56 (Kelvin) 1538.62 1721.50 1731.96 1732.01 1912.68 2411.73 2411.73 3554.30 3640.52 3640.55 4981.98 5150.22 5150.26 Zero-point correction= 0.070064 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046567 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.044 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.380848D-21 -21.419248 -49.319642 Total V=0 0.642334D+11 10.807761 24.885789 Vib (Bot) 0.967411D-32 -32.014389 -73.715855 Vib (Bot) 1 0.728445D+00 -0.137603 -0.316843 Vib (V=0) 0.163162D+01 0.212620 0.489576 Vib (V=0) 1 0.138353D+01 0.140990 0.324641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040585 0.000115428 0.000001250 2 1 0.000040351 -0.000056648 -0.000100352 3 1 0.000040128 -0.000058905 0.000098781 4 1 -0.000052821 -0.000100731 -0.000001160 5 1 -0.000052068 0.000049892 -0.000084055 6 1 -0.000051679 0.000047786 0.000084507 7 7 0.000057515 0.000003265 0.000000478 8 5 -0.000022012 -0.000000087 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115428 RMS 0.000059799 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 0.04248 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14024 Eigenvalues --- 0.14024 0.19806 0.30423 0.50806 0.50807 Eigenvalues --- 0.61174 0.94707 0.94708 Angle between quadratic step and forces= 45.60 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000001 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 -2.34658 0.00004 0.00000 0.00053 0.00053 -2.34605 Y1 -2.21271 0.00012 0.00000 0.00050 0.00050 -2.21221 Z1 -0.02388 0.00000 0.00000 0.00002 0.00002 -0.02387 X2 -2.34656 0.00004 0.00000 0.00051 0.00052 -2.34604 Y2 1.08567 -0.00006 0.00000 -0.00024 -0.00024 1.08544 Z2 1.92820 -0.00010 0.00000 -0.00044 -0.00044 1.92777 X3 -2.34657 0.00004 0.00000 0.00051 0.00052 -2.34605 Y3 1.12704 -0.00006 0.00000 -0.00027 -0.00027 1.12678 Z3 -1.90432 0.00010 0.00000 0.00042 0.00042 -1.90389 X4 2.07263 -0.00005 0.00000 -0.00057 -0.00056 2.07207 Y4 1.79658 -0.00010 0.00000 -0.00016 -0.00016 1.79642 Z4 0.01939 0.00000 0.00000 0.00001 0.00001 0.01940 X5 2.07266 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y5 -0.91507 0.00005 0.00000 0.00006 0.00007 -0.91500 Z5 1.54618 -0.00008 0.00000 -0.00014 -0.00014 1.54604 X6 2.07265 -0.00005 0.00000 -0.00058 -0.00057 2.07208 Y6 -0.88149 0.00005 0.00000 0.00009 0.00009 -0.88140 Z6 -1.56557 0.00008 0.00000 0.00013 0.00013 -1.56544 X7 1.38189 0.00006 0.00000 -0.00027 -0.00026 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 -1.77029 -0.00002 0.00000 0.00041 0.00041 -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 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.735462D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 14 21:03:54 2014.