Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4616. 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 17-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hc2711\3rdyearlab\hc2711_nh3bh3_frequency.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; ----------------- h3b-nh3 frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.67811 1.8429 0. H -2.67834 0.27563 -0.90492 H -2.67839 0.27559 0.90486 H -0.38725 -0.24671 0.00006 H -0.38773 1.32051 -0.90498 H -0.38771 1.3206 0.90492 N -2.283 0.79797 0. B -0.78275 0.79797 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 -2.678113 1.842903 0.000000 2 1 0 -2.678335 0.275630 -0.904922 3 1 0 -2.678394 0.275585 0.904863 4 1 0 -0.387249 -0.246707 0.000060 5 1 0 -0.387727 1.320514 -0.904978 6 1 0 -0.387709 1.320596 0.904921 7 7 0 -2.282999 0.797972 0.000000 8 5 0 -0.782749 0.797972 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 N 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 1.500250 0.000000 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 -1.061861 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 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 41.7274192595 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= 5.69D-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) = -83.1836785630 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 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= 1.41D+01 1.51D+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= 2.05D-01 1.25D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 7.69D-04 8.89D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 1.04D-06 2.56D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.61D-10 5.89D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 8.85D-14 9.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.81 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 -- -14.43761 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25521 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78211 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454173 -0.021390 -0.021389 0.005356 -0.003239 -0.003241 2 H -0.021390 0.454233 -0.021390 -0.003236 -0.003239 0.005361 3 H -0.021389 -0.021390 0.454231 -0.003236 0.005361 -0.003237 4 H 0.005356 -0.003236 -0.003236 0.747923 -0.017989 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017989 0.748116 -0.017987 6 H -0.003241 0.005361 -0.003237 -0.017991 -0.017987 0.748109 7 N 0.321700 0.321659 0.321658 -0.028891 -0.028929 -0.028928 8 B -0.033116 -0.033112 -0.033109 0.422668 0.422612 0.422615 7 8 1 H 0.321700 -0.033116 2 H 0.321659 -0.033112 3 H 0.321658 -0.033109 4 H -0.028891 0.422668 5 H -0.028929 0.422612 6 H -0.028928 0.422615 7 N 6.402968 0.250720 8 B 0.250720 3.638125 Mulliken charges: 1 1 H 0.301146 2 H 0.301113 3 H 0.301112 4 H -0.104603 5 H -0.104706 6 H -0.104702 7 N -0.531958 8 B -0.057402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371414 8 B -0.371414 APT charges: 1 1 H 0.144265 2 H 0.144179 3 H 0.144178 4 H -0.201238 5 H -0.201335 6 H -0.201339 7 N -0.098374 8 B 0.269664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.334249 8 B -0.334249 Electronic spatial extent (au): = 109.4363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9500 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6013 YYY= -0.4284 ZZZ= 1.8974 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4284 YYZ= -1.8984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2660 YYYZ= 0.0000 ZZZX= -1.1812 ZZZY= 0.0002 XXYY= -20.6863 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662 N-N= 4.172741925952D+01 E-N=-2.756667659545D+02 KE= 8.241613972352D+01 Exact polarizability: 23.879 0.000 23.771 0.001 0.000 23.767 Approx polarizability: 28.126 0.000 31.485 0.002 0.000 31.479 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 --- -798.6586 -401.9665 -401.6723 0.0011 0.0012 0.0014 Low frequencies --- 641.9215 642.0636 912.2909 Diagonal vibrational polarizability: 2.3840091 1.1912920 1.1910895 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 -- 395.3902 554.0482 554.4037 Red. masses -- 1.0078 1.1318 1.1319 Frc consts -- 0.0928 0.2047 0.2050 IR Inten -- 0.0000 0.1027 0.1021 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.41 -0.03 0.28 0.01 0.10 0.00 0.11 -0.01 2 1 0.00 -0.23 -0.34 -0.14 0.02 0.11 0.24 0.10 0.00 3 1 0.00 -0.18 0.37 -0.14 0.00 0.11 -0.24 0.10 -0.02 4 1 0.00 0.41 -0.03 0.66 0.01 0.15 -0.01 0.32 -0.03 5 1 0.00 -0.18 0.37 -0.34 -0.05 0.28 -0.57 0.19 -0.09 6 1 0.00 -0.23 -0.34 -0.32 0.10 0.27 0.57 0.20 0.06 7 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 -0.11 0.01 4 5 6 A A A Frequencies -- 996.6826 1042.8806 1056.5272 Red. masses -- 1.7303 1.8348 1.0624 Frc consts -- 1.0127 1.1757 0.6987 IR Inten -- 23.1231 33.7559 0.3223 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.00 0.02 0.13 0.00 0.02 0.01 -0.07 0.01 2 1 0.22 0.01 -0.01 0.13 0.02 -0.01 -0.10 -0.04 -0.01 3 1 0.22 -0.01 -0.01 0.13 -0.02 -0.01 0.09 -0.04 0.02 4 1 -0.50 -0.01 -0.12 0.47 0.02 0.27 0.03 0.70 -0.04 5 1 -0.50 0.11 0.05 0.47 -0.24 -0.12 0.27 0.04 -0.43 6 1 -0.50 -0.10 0.07 0.46 0.22 -0.15 -0.30 0.03 0.34 7 7 0.19 0.00 0.00 0.08 0.00 0.00 0.00 0.01 0.00 8 5 -0.16 0.00 0.00 -0.27 0.00 0.00 0.00 -0.07 0.01 7 8 9 A A A Frequencies -- 1056.6507 1260.8480 1260.9264 Red. masses -- 1.0625 1.2870 1.2870 Frc consts -- 0.6989 1.2055 1.2056 IR Inten -- 0.3228 25.7127 25.7143 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.01 -0.03 0.67 0.08 0.14 -0.22 0.21 -0.06 2 1 0.04 -0.02 -0.06 -0.14 0.10 0.20 0.69 0.15 -0.05 3 1 0.06 0.01 -0.06 -0.53 0.04 0.18 -0.47 0.17 -0.11 4 1 -0.33 0.05 -0.19 -0.25 0.03 -0.01 0.09 0.09 0.00 5 1 0.19 -0.35 0.47 0.20 -0.03 0.05 0.18 0.03 -0.06 6 1 0.14 0.43 0.49 0.05 0.05 0.07 -0.26 0.01 0.02 7 7 0.00 0.00 0.01 0.00 -0.05 -0.11 0.00 -0.11 0.05 8 5 0.00 -0.01 -0.07 0.00 0.04 0.08 0.00 0.08 -0.04 10 11 12 A A A Frequencies -- 1548.6071 1715.3185 1715.3543 Red. masses -- 1.2331 1.0532 1.0532 Frc consts -- 1.7423 1.8259 1.8259 IR Inten -- 57.5980 21.5952 21.5917 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.02 0.20 -0.23 -0.47 -0.08 -0.18 0.57 -0.14 2 1 0.53 0.17 -0.11 0.27 0.27 0.15 -0.11 0.35 0.60 3 1 0.53 -0.18 -0.09 -0.04 -0.30 0.67 0.29 -0.18 0.04 4 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 5 1 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.00 6 1 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.02 7 7 -0.13 0.00 0.00 0.00 0.03 -0.05 0.00 -0.05 -0.03 8 5 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 13 14 15 A A A Frequencies -- 2468.5117 2539.2605 2539.3182 Red. masses -- 1.0238 1.0896 1.0896 Frc consts -- 3.6757 4.1394 4.1396 IR Inten -- 6.9900 13.7687 13.7926 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.04 0.55 0.05 -0.03 -0.15 -0.28 0.05 0.75 2 1 -0.17 0.46 -0.31 -0.27 0.59 -0.41 0.09 -0.21 0.13 3 1 -0.17 -0.50 -0.24 0.21 0.51 0.26 0.19 0.46 0.21 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 5 1 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 6 1 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 7 7 0.04 0.00 0.00 0.00 -0.08 0.02 0.00 -0.02 -0.08 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3097.6159 3180.0049 3180.7549 Red. masses -- 1.0385 1.1118 1.1118 Frc consts -- 5.8710 6.6241 6.6273 IR Inten -- 87.4060 182.0313 181.9342 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 3 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.00 4 1 -0.20 0.04 0.54 0.00 -0.02 -0.01 -0.29 0.06 0.76 5 1 -0.20 -0.49 -0.24 0.25 0.59 0.29 0.14 0.35 0.15 6 1 -0.20 0.45 -0.31 -0.25 0.54 -0.38 0.14 -0.31 0.20 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.06 0.00 0.00 0.00 -0.10 0.01 0.00 -0.01 -0.10 ------------------- - 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 -- 23.57595 89.79514 89.79651 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.67382 0.96457 0.96456 Rotational constants (GHZ): 76.55010 20.09843 20.09812 Zero-point vibrational energy 180415.4 (Joules/Mol) 43.12032 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 568.88 797.15 797.66 1434.00 1500.47 (Kelvin) 1520.11 1520.28 1814.08 1814.19 2228.10 2467.96 2468.01 3551.63 3653.42 3653.51 4456.77 4575.31 4576.39 Zero-point correction= 0.068717 (Hartree/Particle) Thermal correction to Energy= 0.072399 Thermal correction to Enthalpy= 0.073343 Thermal correction to Gibbs Free Energy= 0.045515 Sum of electronic and zero-point Energies= -83.114962 Sum of electronic and thermal Energies= -83.111280 Sum of electronic and thermal Enthalpies= -83.110335 Sum of electronic and thermal Free Energies= -83.138164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.431 11.529 58.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 19.880 Vibrational 43.654 5.567 2.457 Vibration 1 0.762 1.480 0.980 Vibration 2 0.909 1.131 0.536 Vibration 3 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.116056D-20 -20.935331 -48.205382 Total V=0 0.469944D+11 10.672046 24.573294 Vib (Bot) 0.345612D-31 -31.461412 -72.442578 Vib (Bot) 1 0.452302D+00 -0.344572 -0.793406 Vib (Bot) 2 0.282145D+00 -0.549527 -1.265333 Vib (Bot) 3 0.281868D+00 -0.549955 -1.266318 Vib (V=0) 0.139948D+01 0.145965 0.336098 Vib (V=0) 1 0.117422D+01 0.069751 0.160607 Vib (V=0) 2 0.107411D+01 0.031050 0.071495 Vib (V=0) 3 0.107398D+01 0.030995 0.071368 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.493557D+04 3.693337 8.504223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015259930 -0.058053576 0.000000995 2 1 0.015273188 0.029016384 0.050273654 3 1 0.015277820 0.029019709 -0.050268042 4 1 0.011233771 -0.052362160 0.000001425 5 1 0.011209393 0.026143028 -0.045274622 6 1 0.011209823 0.026148620 0.045273264 7 7 -0.096499609 -0.000001844 -0.000008364 8 5 0.017035683 0.000089840 0.000001691 ------------------------------------------------------------------- Cartesian Forces: Max 0.096499609 RMS 0.034759019 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 --- 0.00596 0.02005 0.02007 0.04697 0.04901 Eigenvalues --- 0.04903 0.09839 0.09839 0.12989 0.14204 Eigenvalues --- 0.14204 0.22220 0.40805 0.52166 0.52169 Eigenvalues --- 0.71600 0.75954 0.75992 Quadratic step=6.470D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.290D-01. Angle between NR and scaled steps= 19.79 degrees. Angle between quadratic step and forces= 18.72 degrees. Linear search not attempted -- first point. TrRot= -0.008719 0.000021 0.000000 0.000002 -0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.06090 0.01526 0.00000 0.01882 0.01009 -5.05081 Y1 3.48258 -0.05805 0.00000 -0.12154 -0.12154 3.36105 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -5.06132 0.01527 0.00000 0.01885 0.01013 -5.05119 Y2 0.52087 0.02902 0.00000 0.06074 0.06074 0.58161 Z2 -1.71005 0.05027 0.00000 0.10525 0.10525 -1.60481 X3 -5.06143 0.01528 0.00000 0.01887 0.01015 -5.05128 Y3 0.52078 0.02902 0.00000 0.06075 0.06075 0.58153 Z3 1.70994 -0.05027 0.00000 -0.10523 -0.10524 1.60471 X4 -0.73179 0.01123 0.00000 0.01347 0.00475 -0.72705 Y4 -0.46621 -0.05236 0.00000 -0.10439 -0.10437 -0.57058 Z4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 X5 -0.73270 0.01121 0.00000 0.01352 0.00479 -0.72790 Y5 2.49541 0.02614 0.00000 0.05214 0.05215 2.54757 Z5 -1.71016 -0.04527 0.00000 -0.09032 -0.09032 -1.80048 X6 -0.73266 0.01121 0.00000 0.01352 0.00479 -0.72787 Y6 2.49557 0.02615 0.00000 0.05215 0.05217 2.54773 Z6 1.71005 0.04527 0.00000 0.09032 0.09032 1.80037 X7 -4.31424 -0.09650 0.00000 -0.08815 -0.09687 -4.41112 Y7 1.50795 0.00000 0.00000 -0.00001 -0.00001 1.50794 Z7 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 X8 -1.47918 0.01704 0.00000 0.06090 0.05217 -1.42701 Y8 1.50795 0.00009 0.00000 0.00008 0.00010 1.50805 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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8,0.00000047,0.00038858,-0.02609398,-0.00095996,-0.00127775,0.02609407 ,0.00095920,-0.00127656,-0.00000561,0.00001684,-0.01814120,0.07902094, 0.11938154,-0.22493407,-0.07902544,-0.11938913,-0.22490956,-0.00000033 ,0.00000089,-0.05062662,0.00001214,-0.00000985,0.52077718||-0.01525993 ,0.05805358,-0.00000100,-0.01527319,-0.02901638,-0.05027365,-0.0152778 2,-0.02901971,0.05026804,-0.01123377,0.05236216,-0.00000143,-0.0112093 9,-0.02614303,0.04527462,-0.01120982,-0.02614862,-0.04527326,0.0964996 1,0.00000184,0.00000836,-0.01703568,-0.00008984,-0.00000169|||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 15:16:37 2014.