Entering Link 1 = C:\G09W\l1.exe PID= 4412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ra2410\3rdyearlab\ra_NH3BH3_freq.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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; ----------- BH3-NH3freq ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24167 0.36101 -1.11398 H -1.24174 -1.14523 0.24432 H -1.24182 0.7842 0.86959 H 1.09675 -0.29308 0.90447 H 1.09683 -0.63672 -0.70603 H 1.09677 0.92984 -0.19836 B -0.9368 0. -0.00001 N 0.73127 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 -1.241668 0.361006 -1.113981 2 1 0 -1.241737 -1.145226 0.244318 3 1 0 -1.241823 0.784204 0.869592 4 1 0 1.096745 -0.293080 0.904474 5 1 0 1.096833 -0.636718 -0.706031 6 1 0 1.096773 0.929836 -0.198361 7 5 0 -0.936799 -0.000003 -0.000006 8 7 0 0.731268 -0.000001 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028229 0.000000 3 H 2.028216 2.028218 0.000000 4 H 3.157557 2.574967 2.575006 0.000000 5 H 2.574969 2.575005 3.157676 1.646758 0.000000 6 H 2.574924 3.157606 2.575027 1.646745 1.646761 7 B 1.210047 1.210048 1.210050 2.244834 2.244891 8 N 2.294289 2.294336 2.294395 1.018595 1.018592 6 7 8 6 H 0.000000 7 B 2.244852 0.000000 8 N 1.018597 1.668067 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 1.139234 -0.367288 1.216661 2 1 0 -0.310594 1.047924 1.310928 3 1 0 -0.813973 -0.913131 1.190348 4 1 0 -0.925323 0.303711 -1.076269 5 1 0 0.660526 0.746925 -1.054865 6 1 0 0.251825 -0.845306 -1.152777 7 5 0 0.003677 -0.058468 0.934966 8 7 0 -0.002868 0.045644 -0.729836 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681100 17.4993414 17.4993357 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350608186 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246895714 A.U. after 11 cycles Convg = 0.3721D-08 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.66D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.87D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.27D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. Inverted reduced A of dimension 125 with in-core refinement. Isotropic polarizability for W= 0.000000 23.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65295 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27030 2.29435 Alpha virt. eigenvalues -- 2.44307 2.44312 2.44797 2.69150 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90643 2.90644 3.04018 3.16341 Alpha virt. eigenvalues -- 3.21875 3.21876 3.40166 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766726 -0.020035 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020035 0.766710 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020040 0.766706 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418961 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418966 7 B 0.417339 0.417345 0.417344 -0.017536 -0.017532 -0.017535 8 N -0.027550 -0.027548 -0.027541 0.338485 0.338490 0.338486 7 8 1 H 0.417339 -0.027550 2 H 0.417345 -0.027548 3 H 0.417344 -0.027541 4 H -0.017536 0.338485 5 H -0.017532 0.338490 6 H -0.017535 0.338486 7 B 3.582096 0.182847 8 N 0.182847 6.475918 Mulliken atomic charges: 1 1 H -0.116965 2 H -0.116954 3 H -0.116952 4 H 0.302274 5 H 0.302275 6 H 0.302275 7 B 0.035633 8 N -0.591587 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315237 8 N 0.315237 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235405 2 H -0.235416 3 H -0.235378 4 H 0.180597 5 H 0.180602 6 H 0.180586 7 B 0.527766 8 N -0.363352 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.178433 8 N 0.178433 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0220 Y= 0.3473 Z= -5.5542 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5771 ZZ= -16.1063 XY= 0.0002 XZ= -0.0022 YZ= 0.0332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1757 ZZ= -0.3534 XY= 0.0002 XZ= -0.0022 YZ= 0.0332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2579 YYY= 0.4361 ZZZ= -18.3809 XYY= 1.1262 XXY= 1.5915 XXZ= -8.0203 XZZ= -0.0045 YZZ= 0.1326 YYZ= -8.1420 XYZ= 0.0666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2886 YYYY= -34.7119 ZZZZ= -106.4393 XXXY= -0.0331 XXXZ= 0.4290 YYYX= 0.1179 YYYZ= 2.7843 ZZZX= -0.1475 ZZZY= 2.2590 XXYY= -11.4172 XXZZ= -23.5476 YYZZ= -23.4520 XXYZ= 0.2215 YYXZ= -0.6125 ZZXY= -0.0637 N-N= 4.043506081860D+01 E-N=-2.729566945368D+02 KE= 8.236641160147D+01 Exact polarizability: 24.112 0.000 24.108 -0.005 0.072 22.959 Approx polarizability: 31.244 0.001 31.225 -0.020 0.305 26.361 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 --- 0.0005 0.0012 0.0013 14.2226 19.8537 46.5810 Low frequencies --- 267.7174 632.2225 639.1673 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 -- 267.7138 632.2224 639.1673 Red. masses -- 1.0078 5.0004 1.0452 Frc consts -- 0.0426 1.1776 0.2516 IR Inten -- 0.0000 14.0364 3.5365 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.35 -0.02 0.03 -0.03 0.29 0.10 0.11 -0.29 2 1 0.35 0.10 0.00 -0.01 0.01 0.30 0.13 0.08 -0.14 3 1 -0.26 0.25 0.02 -0.02 -0.04 0.28 0.10 0.03 0.45 4 1 -0.11 -0.43 -0.03 0.00 0.02 -0.36 0.15 0.15 -0.38 5 1 -0.32 0.31 0.02 0.00 0.02 -0.37 0.15 0.06 0.58 6 1 0.43 0.12 0.00 0.00 0.02 -0.35 0.18 0.12 -0.19 7 5 0.00 0.00 0.00 0.00 -0.03 0.48 -0.02 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.02 -0.36 -0.04 -0.03 0.00 4 5 6 A A A Frequencies -- 639.8637 1069.1927 1069.7734 Red. masses -- 1.0452 1.3344 1.3344 Frc consts -- 0.2521 0.8988 0.8998 IR Inten -- 3.5273 40.4934 40.5266 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.10 -0.35 0.05 0.14 -0.39 0.00 -0.08 -0.50 2 1 0.08 -0.11 0.43 0.15 0.07 -0.22 0.07 -0.06 0.58 3 1 0.09 -0.11 -0.10 0.05 -0.03 0.62 0.11 -0.11 -0.10 4 1 0.09 -0.14 -0.45 -0.07 -0.10 0.27 -0.03 0.07 0.35 5 1 0.12 -0.16 -0.12 -0.06 -0.01 -0.44 -0.08 0.09 0.07 6 1 0.11 -0.17 0.54 -0.11 -0.07 0.16 -0.06 0.08 -0.41 7 5 -0.02 0.02 0.00 -0.11 -0.08 0.00 -0.08 0.11 0.01 8 7 -0.03 0.04 0.00 0.08 0.06 0.00 0.06 -0.08 -0.01 7 8 9 A A A Frequencies -- 1196.3698 1203.8142 1203.8900 Red. masses -- 1.1451 1.0609 1.0610 Frc consts -- 0.9656 0.9058 0.9061 IR Inten -- 109.1373 3.5055 3.5811 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.01 0.54 0.22 0.52 -0.16 0.03 0.51 0.25 2 1 0.03 -0.20 0.53 -0.13 -0.19 0.27 0.71 0.16 0.09 3 1 0.13 0.09 0.56 -0.54 0.48 -0.04 0.07 -0.22 -0.27 4 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.02 5 1 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 6 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 -0.01 7 5 0.00 0.01 -0.11 0.04 -0.06 -0.01 -0.06 -0.03 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1329.3706 1676.3685 1676.5344 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2278 1.7476 1.7481 IR Inten -- 113.3791 27.5456 27.5651 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 4 1 -0.20 0.02 0.54 0.17 0.72 0.07 0.16 0.04 -0.28 5 1 0.15 0.12 0.54 -0.32 0.14 -0.25 -0.44 0.51 0.16 6 1 0.06 -0.24 0.52 0.45 -0.02 0.23 -0.57 -0.26 0.15 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 7 0.00 0.01 -0.11 -0.02 -0.06 0.00 0.06 -0.02 0.00 13 14 15 A A A Frequencies -- 2470.3354 2530.2400 2530.4492 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2157 4.2164 IR Inten -- 67.2143 231.3731 231.4034 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 -0.15 0.14 0.67 -0.19 0.18 -0.36 0.08 -0.09 2 1 -0.15 0.53 0.18 -0.01 -0.03 -0.01 -0.21 0.74 0.26 3 1 -0.39 -0.41 0.12 0.46 0.49 -0.15 0.30 0.29 -0.10 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.02 0.00 0.02 -0.10 -0.01 8 7 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 -- 3462.5263 3579.4402 3579.5543 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2441 8.2446 IR Inten -- 2.5089 27.9250 27.9298 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.53 -0.15 0.17 0.58 -0.17 0.21 0.46 -0.12 0.17 5 1 -0.38 -0.40 0.16 0.49 0.53 -0.23 -0.21 -0.20 0.09 6 1 -0.15 0.52 0.21 -0.05 0.10 0.05 0.20 -0.71 -0.33 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.07 -0.03 0.00 -0.03 0.07 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56496 103.13195 103.13198 X 0.00392 0.00001 0.99999 Y -0.06242 0.99805 0.00024 Z 0.99804 0.06242 -0.00391 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46811 17.49934 17.49934 Zero-point vibrational energy 183966.7 (Joules/Mol) 43.96909 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 385.18 909.63 919.62 920.62 1538.33 (Kelvin) 1539.16 1721.31 1732.02 1732.13 1912.67 2411.92 2412.16 3554.26 3640.45 3640.75 4981.80 5150.01 5150.17 Zero-point correction= 0.070069 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.046576 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149838 Sum of electronic and thermal Free Energies= -83.178114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.002 59.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.041 3.082 Vibration 1 0.673 1.732 1.611 Q Log10(Q) Ln(Q) Total Bot 0.377338D-21 -21.423270 -49.328902 Total V=0 0.640116D+11 10.806259 24.882330 Vib (Bot) 0.958493D-32 -32.018411 -73.725116 Vib (Bot) 1 0.722734D+00 -0.141021 -0.324714 Vib (V=0) 0.162599D+01 0.211118 0.486116 Vib (V=0) 1 0.137883D+01 0.139511 0.321236 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578626D+04 3.762398 8.663241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000031088 -0.000041095 0.000105122 2 1 0.000042220 0.000113835 -0.000021464 3 1 0.000047508 -0.000078154 -0.000083856 4 1 -0.000041653 0.000034063 -0.000093780 5 1 -0.000056751 0.000064068 0.000068384 6 1 -0.000052698 -0.000091840 0.000018065 7 5 -0.000020369 0.000002157 -0.000010613 8 7 0.000050655 -0.000003034 0.000018142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113835 RMS 0.000058797 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 --- 0.00273 0.01759 0.01762 0.04247 0.05834 Eigenvalues --- 0.05836 0.08907 0.08911 0.12358 0.14024 Eigenvalues --- 0.14029 0.19804 0.30422 0.50805 0.50813 Eigenvalues --- 0.61167 0.94701 0.94712 Angle between quadratic step and forces= 47.44 degrees. Linear search not attempted -- first point. TrRot= 0.000005 0.000000 0.000011 -0.000001 -0.000007 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34641 0.00003 0.00000 0.00046 0.00048 -2.34594 Y1 0.68220 -0.00004 0.00000 -0.00037 -0.00037 0.68184 Z1 -2.10512 0.00011 0.00000 0.00035 0.00034 -2.10478 X2 -2.34654 0.00004 0.00000 0.00049 0.00049 -2.34605 Y2 -2.16416 0.00011 0.00000 0.00055 0.00055 -2.16361 Z2 0.46169 -0.00002 0.00000 0.00001 0.00001 0.46170 X3 -2.34671 0.00005 0.00000 0.00060 0.00060 -2.34611 Y3 1.48193 -0.00008 0.00000 -0.00022 -0.00022 1.48171 Z3 1.64329 -0.00008 0.00000 -0.00048 -0.00049 1.64280 X4 2.07255 -0.00004 0.00000 -0.00037 -0.00037 2.07218 Y4 -0.55384 0.00003 0.00000 -0.00014 -0.00014 -0.55398 Z4 1.70921 -0.00009 0.00000 -0.00020 -0.00018 1.70903 X5 2.07271 -0.00006 0.00000 -0.00072 -0.00070 2.07201 Y5 -1.20322 0.00006 0.00000 0.00028 0.00027 -1.20295 Z5 -1.33421 0.00007 0.00000 -0.00004 -0.00002 -1.33422 X6 2.07260 -0.00005 0.00000 -0.00064 -0.00063 2.07197 Y6 1.75714 -0.00009 0.00000 -0.00010 -0.00010 1.75703 Z6 -0.37485 0.00002 0.00000 0.00026 0.00028 -0.37457 X7 -1.77029 -0.00002 0.00000 0.00041 0.00042 -1.76988 Y7 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 Z7 -0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00006 X8 1.38190 0.00005 0.00000 -0.00028 -0.00028 1.38162 Y8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Z8 0.00001 0.00002 0.00000 0.00009 0.00011 0.00011 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.737085D-07 Optimization completed. -- Stationary point found. 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98||-0.00003109,0.00004109,-0.00010512,-0.00004222,-0.00011383,0.00002 146,-0.00004751,0.00007815,0.00008386,0.00004165,-0.00003406,0.0000937 8,0.00005675,-0.00006407,-0.00006838,0.00005270,0.00009184,-0.00001806 ,0.00002037,-0.00000216,0.00001061,-0.00005065,0.00000303,-0.00001814| ||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:52:50 2013.