Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3628. 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 15-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\nb2212\3rdyearlab\NB_NH3BH3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09651 0.24437 -0.91873 H -1.09651 -0.91783 0.24773 H -1.09651 0.67346 0.671 H 1.24148 -0.30094 1.13138 H 1.24148 -0.82934 -0.82631 H 1.24148 1.13027 -0.30507 N -0.73112 0. 0. B 0.93659 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 -1.096509 0.244371 -0.918727 2 1 0 -1.096505 -0.917827 0.247731 3 1 0 -1.096510 0.673455 0.670995 4 1 0 1.241477 -0.300938 1.131379 5 1 0 1.241477 -0.829335 -0.826309 6 1 0 1.241478 1.130272 -0.305069 7 7 0 -0.731123 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646611 1.646612 0.000000 4 H 3.156972 2.574402 2.574408 0.000000 5 H 2.574406 2.574403 3.156973 2.027744 0.000000 6 H 2.574409 3.156970 2.574407 2.027744 2.027745 7 N 1.018471 1.018470 1.018471 2.293847 2.293847 8 B 2.244387 2.244383 2.244388 1.209768 1.209768 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209768 1.667714 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 -1.071074 -0.234432 -0.950763 2 1 0 0.407377 0.376454 -1.341054 3 1 0 0.272628 -1.175191 -0.806666 4 1 0 1.306052 0.254515 1.068315 5 1 0 -0.348674 1.413023 0.890865 6 1 0 -0.514606 -0.497773 1.548952 7 7 0 -0.086918 -0.229630 -0.688663 8 5 0 0.111345 0.294163 0.882198 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939868 17.5067859 17.5067828 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 40.4426938452 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= 8.40D-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. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246891993 A.U. after 12 cycles NFock= 12 Conv=0.47D-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=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 1.80D+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= 1.65D-01 1.27D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.31D-04 7.08D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.63D-07 3.45D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.40D-10 4.81D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.81D-13 9.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 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 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418943 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021357 0.418944 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020035 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766686 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027571 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027570 0.417381 5 H -0.027570 0.417381 6 H -0.027571 0.417381 7 N 6.475575 0.182972 8 B 0.182972 3.582081 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591430 8 B 0.035464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315385 8 B -0.315385 APT charges: 1 1 H 0.180649 2 H 0.180651 3 H 0.180649 4 H -0.235325 5 H -0.235330 6 H -0.235332 7 N -0.363334 8 B 0.527373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178615 8 B -0.178615 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6615 Y= -1.7477 Z= -5.2415 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5811 YY= -15.6263 ZZ= -16.0481 XY= -0.0200 XZ= -0.0599 YZ= -0.1582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1707 YY= 0.1255 ZZ= -0.2962 XY= -0.0200 XZ= -0.0599 YZ= -0.1582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3915 YYY= -7.9420 ZZZ= -17.9903 XYY= 0.4548 XXY= -2.0977 XXZ= -7.5064 XZZ= -0.1765 YZZ= -0.8267 YYZ= -7.0917 XYZ= -0.2944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9558 YYYY= -41.1349 ZZZZ= -98.4457 XXXY= -1.1942 XXXZ= -3.3681 YYYX= -1.9507 YYYZ= -10.4929 ZZZX= -4.2700 ZZZY= -10.7793 XXYY= -13.0795 XXZZ= -22.3855 YYZZ= -23.3458 XXYZ= -3.7194 YYXZ= -1.8216 ZZXY= -0.0094 N-N= 4.044269384519D+01 E-N=-2.729731269022D+02 KE= 8.236808907206D+01 Exact polarizability: 24.085 -0.043 23.988 -0.130 -0.342 23.075 Approx polarizability: 31.163 -0.183 30.749 -0.549 -1.450 26.885 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 --- -2.8800 0.0007 0.0009 0.0018 4.0175 7.9188 Low frequencies --- 263.5082 632.9669 638.4737 Diagonal vibrational polarizability: 2.5805435 2.7899444 4.7435633 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 -- 263.5082 632.9669 638.4737 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0412 1.1806 0.2510 IR Inten -- 0.0000 14.0069 3.5474 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.42 0.15 0.04 0.11 0.34 0.09 -0.01 -0.45 2 1 -0.37 0.26 -0.04 0.04 0.12 0.34 0.21 0.27 0.48 3 1 0.40 0.17 -0.11 0.04 0.11 0.34 0.15 0.07 -0.20 4 1 -0.03 -0.34 0.12 -0.07 -0.09 -0.27 0.05 -0.01 -0.35 5 1 0.33 0.14 -0.09 -0.02 -0.12 -0.26 0.11 0.04 -0.15 6 1 -0.30 0.21 -0.03 -0.02 -0.07 -0.28 0.14 0.19 0.39 7 7 0.00 0.00 0.00 0.04 0.11 0.34 -0.04 -0.03 0.01 8 5 0.00 0.00 0.00 -0.06 -0.15 -0.45 -0.02 -0.02 0.01 4 5 6 A A A Frequencies -- 638.6286 1069.1594 1069.2087 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2512 0.8989 0.8990 IR Inten -- 3.5463 40.5112 40.5148 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.29 -0.35 -0.02 0.03 0.35 0.00 0.19 0.25 2 1 0.12 -0.20 -0.11 -0.12 -0.16 -0.38 -0.07 0.13 0.12 3 1 0.19 0.05 0.56 -0.10 -0.03 0.11 -0.10 -0.09 -0.42 4 1 0.03 -0.21 -0.27 -0.02 -0.05 -0.49 -0.03 -0.25 -0.35 5 1 0.13 0.06 0.43 0.13 0.03 -0.15 0.12 0.17 0.58 6 1 0.09 -0.15 -0.09 0.14 0.18 0.55 0.10 -0.17 -0.18 7 7 -0.03 0.04 -0.01 0.08 0.06 -0.03 0.06 -0.08 0.02 8 5 -0.02 0.02 -0.01 -0.11 -0.07 0.04 -0.08 0.11 -0.03 7 8 9 A A A Frequencies -- 1196.2269 1203.5437 1203.5579 Red. masses -- 1.1451 1.0607 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9396 3.4661 3.4666 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.02 2 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 3 1 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.01 4 1 -0.11 0.19 0.53 0.08 0.66 -0.30 -0.08 0.27 0.21 5 1 0.14 0.02 0.56 0.27 0.05 0.24 0.63 0.28 -0.25 6 1 0.16 0.30 0.46 -0.51 0.16 -0.20 0.36 -0.44 -0.11 7 7 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 -0.01 -0.04 -0.11 0.01 -0.07 0.02 -0.07 -0.01 0.01 10 11 12 A A A Frequencies -- 1328.8957 1676.0532 1676.0727 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2269 1.7470 1.7471 IR Inten -- 113.6435 27.5634 27.5655 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.19 0.52 -0.13 -0.31 0.37 -0.01 0.64 -0.04 2 1 0.18 0.33 0.43 0.62 -0.41 0.08 -0.07 -0.24 -0.21 3 1 0.15 -0.02 0.55 0.20 0.16 -0.35 0.65 0.23 -0.03 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 5 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 7 7 -0.01 -0.04 -0.11 -0.05 0.04 -0.01 -0.04 -0.04 0.02 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2471.9870 2532.0863 2532.0903 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2035 231.2395 231.2442 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 4 1 0.57 -0.02 0.09 0.80 -0.02 0.13 -0.05 -0.01 0.00 5 1 -0.22 0.53 0.01 0.12 -0.34 0.00 -0.28 0.67 0.02 6 1 -0.30 -0.38 0.32 0.22 0.30 -0.25 0.35 0.43 -0.38 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 -0.10 0.01 0.01 0.00 -0.10 0.03 16 17 18 A A A Frequencies -- 3464.1021 3581.1375 3581.1428 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5111 27.9533 27.9542 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 -0.01 0.12 0.71 0.01 0.18 -0.34 0.01 -0.09 2 1 -0.29 -0.36 0.35 0.01 0.04 -0.04 -0.40 -0.49 0.51 3 1 -0.21 0.54 0.04 0.23 -0.63 -0.07 0.17 -0.42 -0.05 4 1 0.00 0.00 0.00 0.01 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 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 -0.01 -0.04 -0.07 0.04 -0.01 0.04 0.06 -0.03 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 -- 24.55631 103.08809 103.08811 X 0.11888 0.00000 0.99291 Y 0.31408 0.94865 -0.03761 Z 0.94192 -0.31632 -0.11278 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49399 17.50679 17.50678 Zero-point vibrational energy 183978.7 (Joules/Mol) 43.97197 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.13 910.70 918.62 918.84 1538.28 (Kelvin) 1538.35 1721.10 1731.63 1731.65 1911.98 2411.46 2411.49 3556.63 3643.10 3643.11 4984.06 5152.45 5152.46 Zero-point correction= 0.070074 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150771 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.013 59.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.607 6.052 3.111 Vibration 1 0.670 1.740 1.638 Q Log10(Q) Ln(Q) Total Bot 0.378333D-21 -21.422126 -49.326268 Total V=0 0.644933D+11 10.809514 24.889827 Vib (Bot) 0.961599D-32 -32.017006 -73.721880 Vib (Bot) 1 0.735821D+00 -0.133228 -0.306769 Vib (V=0) 0.163921D+01 0.214635 0.494214 Vib (V=0) 1 0.138962D+01 0.142898 0.329034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578278D+04 3.762137 8.662639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001796 0.000000034 -0.000000388 2 1 0.000001367 -0.000001035 0.000000274 3 1 0.000001944 0.000000255 0.000000349 4 1 0.000000727 -0.000000238 0.000000867 5 1 0.000000844 -0.000000686 -0.000000634 6 1 0.000000555 0.000000588 -0.000000214 7 7 -0.000003335 0.000000846 -0.000000224 8 5 -0.000003898 0.000000236 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003898 RMS 0.000001309 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 0.01756 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14022 Eigenvalues --- 0.14022 0.19817 0.30463 0.50869 0.50869 Eigenvalues --- 0.61221 0.94785 0.94785 Angle between quadratic step and forces= 45.61 degrees. Linear search not attempted -- first point. TrRot= -0.000004 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 -2.07210 0.00000 0.00000 0.00002 0.00002 -2.07208 Y1 0.46179 0.00000 0.00000 0.00001 0.00001 0.46180 Z1 -1.73614 0.00000 0.00000 -0.00001 -0.00001 -1.73615 X2 -2.07209 0.00000 0.00000 0.00002 0.00001 -2.07208 Y2 -1.73444 0.00000 0.00000 -0.00001 -0.00001 -1.73445 Z2 0.46814 0.00000 0.00000 0.00000 0.00000 0.46814 X3 -2.07210 0.00000 0.00000 0.00003 0.00003 -2.07208 Y3 1.27265 0.00000 0.00000 0.00000 0.00000 1.27265 Z3 1.26800 0.00000 0.00000 0.00001 0.00001 1.26801 X4 2.34605 0.00000 0.00000 0.00000 -0.00001 2.34604 Y4 -0.56869 0.00000 0.00000 0.00000 0.00000 -0.56869 Z4 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 X5 2.34605 0.00000 0.00000 0.00000 0.00000 2.34605 Y5 -1.56722 0.00000 0.00000 0.00000 0.00000 -1.56722 Z5 -1.56150 0.00000 0.00000 0.00000 0.00000 -1.56150 X6 2.34605 0.00000 0.00000 -0.00001 -0.00001 2.34604 Y6 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 Z6 -0.57650 0.00000 0.00000 0.00000 0.00000 -0.57650 X7 -1.38162 0.00000 0.00000 0.00000 -0.00001 -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 1.76990 0.00000 0.00000 -0.00002 -0.00003 1.76987 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 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.198586D-10 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 15 10:39:46 2014.