Entering Link 1 = C:\G09W\l1.exe PID= 560. 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 22-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\NH3BH3\NH3BH3_ALF_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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24167 0.36123 -1.11391 H -1.24174 -1.14528 0.24409 H -1.24182 0.78403 0.86975 H 1.09675 -0.29326 0.90442 H 1.09683 -0.63658 -0.70616 H 1.09677 0.92988 -0.19817 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 0.361231 -1.113908 2 1 0 -1.241737 -1.145276 0.244086 3 1 0 -1.241823 0.784028 0.869750 4 1 0 1.096745 -0.293264 0.904415 5 1 0 1.096833 -0.636575 -0.706160 6 1 0 1.096773 0.929876 -0.198173 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 2.028215 2.028218 0.000000 4 H 3.157557 2.574967 2.575007 0.000000 5 H 2.574968 2.575006 3.157676 1.646759 0.000000 6 H 2.574924 3.157606 2.575027 1.646746 1.646760 7 B 1.210047 1.210049 1.210049 2.244834 2.244891 8 N 2.294289 2.294337 2.294395 1.018596 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 1.099652 -0.355168 1.256042 2 1 0 -0.192364 1.206954 1.191388 3 1 0 -0.900335 -0.691878 1.274359 4 1 0 -0.893005 0.284539 -1.108332 5 1 0 0.730829 0.557955 -1.123168 6 1 0 0.156015 -0.983756 -1.055811 7 5 0 0.001736 0.040212 0.935934 8 7 0 -0.001353 -0.031386 -0.730593 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4680994 17.4993415 17.4993350 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 40.4350586572 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) = -83.2246898984 A.U. after 11 cycles Convg = 0.4283D-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 7.48D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.09D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.67D-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 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 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 2.27031 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 3.63708 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766721 -0.020035 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020035 0.766705 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020039 0.766699 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418972 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418959 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418966 7 B 0.417342 0.417344 0.417344 -0.017536 -0.017533 -0.017535 8 N -0.027552 -0.027547 -0.027541 0.338485 0.338490 0.338487 7 8 1 H 0.417342 -0.027552 2 H 0.417344 -0.027547 3 H 0.417344 -0.027541 4 H -0.017536 0.338485 5 H -0.017533 0.338490 6 H -0.017535 0.338487 7 B 3.582109 0.182849 8 N 0.182849 6.475912 Mulliken atomic charges: 1 1 H -0.116961 2 H -0.116950 3 H -0.116946 4 H 0.302272 5 H 0.302277 6 H 0.302275 7 B 0.035617 8 N -0.591583 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315241 8 N 0.315241 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235385 2 H -0.235417 3 H -0.235370 4 H 0.180598 5 H 0.180602 6 H 0.180601 7 B 0.527719 8 N -0.363350 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 -0.178452 8 N 0.178452 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0105 Y= -0.2389 Z= -5.5599 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5761 ZZ= -16.1074 XY= 0.0000 XZ= -0.0011 YZ= -0.0229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1768 ZZ= -0.3545 XY= 0.0000 XZ= -0.0011 YZ= -0.0229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8101 YYY= -2.4362 ZZZ= -18.3873 XYY= 0.7479 XXY= 1.0468 XXZ= -8.1597 XZZ= -0.0023 YZZ= -0.0962 YYZ= -8.0319 XYZ= -0.0350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2939 YYYY= -34.3122 ZZZZ= -106.5892 XXXY= 0.0096 XXXZ= 0.3095 YYYX= -0.0499 YYYZ= -0.8738 ZZZX= -0.0695 ZZZY= -1.5468 XXYY= -11.5149 XXZZ= -23.4435 YYZZ= -23.5805 XXYZ= -1.2038 YYXZ= -0.3966 ZZXY= 0.0341 N-N= 4.043505865716D+01 E-N=-2.729566888314D+02 KE= 8.236640969932D+01 Exact polarizability: 24.111 -0.001 24.109 -0.003 -0.050 22.956 Approx polarizability: 31.244 -0.001 31.235 -0.010 -0.210 26.351 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 --- 0.0012 0.0014 0.0016 20.3167 24.2310 31.3318 Low frequencies --- 265.0914 632.2456 639.4031 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 -- 265.0898 632.2455 639.4031 Red. masses -- 1.0078 4.9976 1.0452 Frc consts -- 0.0417 1.1770 0.2518 IR Inten -- 0.0000 14.0107 3.5481 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.34 0.01 0.03 0.00 0.29 0.11 0.03 -0.38 2 1 0.36 0.06 0.00 -0.01 0.04 0.29 0.15 0.03 -0.03 3 1 -0.23 0.28 -0.01 -0.02 -0.01 0.28 0.12 0.03 0.41 4 1 -0.16 -0.42 0.02 0.00 -0.02 -0.36 0.18 0.04 -0.49 5 1 -0.29 0.35 -0.01 0.00 -0.02 -0.37 0.18 0.05 0.53 6 1 0.44 0.07 0.00 0.00 -0.01 -0.35 0.21 0.05 -0.05 7 5 0.00 0.00 0.00 0.00 0.02 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.01 -0.36 -0.05 -0.01 0.00 4 5 6 A A A Frequencies -- 640.3838 1069.3987 1069.7819 Red. masses -- 1.0452 1.3344 1.3348 Frc consts -- 0.2525 0.8991 0.9000 IR Inten -- 3.5491 40.4788 40.5526 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.15 -0.25 0.07 0.10 -0.38 -0.01 -0.13 -0.50 2 1 0.03 -0.08 0.46 0.15 0.03 -0.25 0.07 0.00 0.58 3 1 0.05 -0.15 -0.19 0.04 0.04 0.62 0.10 -0.14 -0.07 4 1 0.03 -0.21 -0.32 -0.07 -0.07 0.27 -0.02 0.11 0.35 5 1 0.06 -0.21 -0.25 -0.06 -0.05 -0.44 -0.07 0.11 0.05 6 1 0.04 -0.14 0.59 -0.11 -0.04 0.18 -0.06 0.04 -0.41 7 5 -0.01 0.03 0.00 -0.11 -0.07 0.00 -0.07 0.11 0.00 8 7 -0.01 0.05 0.00 0.09 0.06 0.00 0.06 -0.09 0.00 7 8 9 A A A Frequencies -- 1196.7542 1203.7962 1203.9673 Red. masses -- 1.1453 1.0607 1.0609 Frc consts -- 0.9664 0.9056 0.9061 IR Inten -- 108.8463 3.4764 3.5312 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.08 0.55 0.27 0.70 -0.04 -0.11 0.09 0.27 2 1 0.04 -0.14 0.55 0.36 -0.05 0.26 0.65 0.17 -0.15 3 1 0.14 0.12 0.54 -0.34 0.23 -0.24 0.35 -0.54 -0.14 4 1 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 6 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 7 5 0.00 0.00 -0.11 -0.02 -0.07 0.00 -0.07 0.02 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 -- 1329.5631 1675.9644 1676.1992 Red. masses -- 1.1791 1.0556 1.0555 Frc consts -- 1.2281 1.7469 1.7473 IR Inten -- 113.7229 27.5594 27.5482 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 0.00 -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 0.10 0.53 0.22 0.70 0.04 0.20 0.10 -0.28 5 1 0.16 0.16 0.53 -0.24 0.06 -0.28 -0.43 0.58 0.06 6 1 0.04 -0.19 0.54 0.53 -0.01 0.21 -0.52 -0.18 0.21 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 7 0.00 0.00 -0.11 -0.03 -0.05 0.00 0.05 -0.03 0.00 13 14 15 A A A Frequencies -- 2470.3838 2530.2387 2530.3283 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2156 4.2160 IR Inten -- 67.2179 231.3816 231.3425 Atom AN X Y Z X Y Z X Y Z 1 1 0.52 -0.19 0.16 0.73 -0.26 0.22 -0.05 0.00 -0.01 2 1 -0.09 0.56 0.12 0.04 -0.35 -0.08 -0.12 0.70 0.16 3 1 -0.43 -0.35 0.16 0.33 0.28 -0.13 0.51 0.40 -0.20 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 0.03 0.00 -0.03 -0.10 0.00 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 -- 3462.5036 3579.3912 3579.4288 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2438 8.2440 IR Inten -- 2.5127 27.9267 27.9264 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 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.51 -0.18 0.19 0.57 -0.21 0.23 0.44 -0.14 0.18 5 1 -0.42 -0.34 0.20 0.54 0.44 -0.28 -0.24 -0.17 0.12 6 1 -0.09 0.55 0.16 -0.03 0.09 0.03 0.12 -0.76 -0.25 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 -0.08 -0.02 0.00 -0.02 0.08 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 103.13199 X 0.00185 0.00000 1.00000 Y 0.04292 0.99908 -0.00008 Z 0.99908 -0.04292 -0.00185 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46810 17.49934 17.49933 Zero-point vibrational energy 183954.7 (Joules/Mol) 43.96622 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.40 909.66 919.96 921.37 1538.62 (Kelvin) 1539.18 1721.86 1731.99 1732.24 1912.94 2411.34 2411.67 3554.33 3640.44 3640.57 4981.76 5149.94 5149.99 Zero-point correction= 0.070065 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074850 Thermal correction to Gibbs Free Energy= 0.046567 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.005 59.526 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.043 3.097 Vibration 1 0.671 1.737 1.628 Q Log10(Q) Ln(Q) Total Bot 0.380933D-21 -21.419151 -49.319419 Total V=0 0.643097D+11 10.808277 24.886977 Vib (Bot) 0.967626D-32 -32.014292 -73.715632 Vib (Bot) 1 0.730853D+00 -0.136170 -0.313543 Vib (V=0) 0.163356D+01 0.213136 0.490763 Vib (V=0) 1 0.138552D+01 0.141613 0.326076 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 0.000025506 -0.000042505 0.000107930 2 1 0.000035274 0.000107023 -0.000026438 3 1 0.000044371 -0.000079523 -0.000084724 4 1 -0.000045475 0.000035746 -0.000093924 5 1 -0.000049735 0.000067117 0.000065938 6 1 -0.000043430 -0.000091332 0.000018695 7 5 0.000003227 0.000014000 -0.000008396 8 7 0.000030263 -0.000010527 0.000020918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107930 RMS 0.000057295 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 --- 0.00268 0.01760 0.01766 0.04248 0.05834 Eigenvalues --- 0.05838 0.08908 0.08910 0.12361 0.14019 Eigenvalues --- 0.14024 0.19809 0.30429 0.50803 0.50809 Eigenvalues --- 0.61174 0.94696 0.94704 Angle between quadratic step and forces= 43.26 degrees. Linear search not attempted -- first point. TrRot= 0.000009 0.000005 0.000001 -0.000001 -0.000004 -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 0.00024 0.00026 -2.34615 Y1 0.68263 -0.00004 0.00000 -0.00032 -0.00031 0.68232 Z1 -2.10498 0.00011 0.00000 0.00045 0.00044 -2.10454 X2 -2.34654 0.00004 0.00000 0.00051 0.00051 -2.34603 Y2 -2.16426 0.00011 0.00000 0.00052 0.00053 -2.16373 Z2 0.46126 -0.00003 0.00000 -0.00013 -0.00014 0.46111 X3 -2.34671 0.00004 0.00000 0.00065 0.00065 -2.34605 Y3 1.48160 -0.00008 0.00000 -0.00032 -0.00031 1.48129 Z3 1.64359 -0.00008 0.00000 -0.00040 -0.00040 1.64318 X4 2.07255 -0.00005 0.00000 -0.00058 -0.00058 2.07196 Y4 -0.55419 0.00004 0.00000 0.00002 0.00002 -0.55417 Z4 1.70910 -0.00009 0.00000 -0.00013 -0.00012 1.70897 X5 2.07271 -0.00005 0.00000 -0.00057 -0.00056 2.07215 Y5 -1.20295 0.00007 0.00000 0.00019 0.00019 -1.20276 Z5 -1.33445 0.00007 0.00000 0.00008 0.00009 -1.33436 X6 2.07260 -0.00004 0.00000 -0.00048 -0.00047 2.07213 Y6 1.75721 -0.00009 0.00000 -0.00017 -0.00017 1.75704 Z6 -0.37449 0.00002 0.00000 0.00014 0.00015 -0.37434 X7 -1.77029 0.00000 0.00000 0.00050 0.00051 -1.76978 Y7 -0.00001 0.00001 0.00000 0.00004 0.00005 0.00004 Z7 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 -0.00007 X8 1.38190 0.00003 0.00000 -0.00033 -0.00032 1.38157 Y8 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Z8 0.00001 0.00002 0.00000 0.00004 0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.756663D-07 Optimization completed. -- Stationary point found. 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00004099,0.71364530||-0.00002551,0.00004251,-0.00010793,-0.00003527,-0 .00010702,0.00002644,-0.00004437,0.00007952,0.00008472,0.00004547,-0.0 0003575,0.00009392,0.00004974,-0.00006712,-0.00006594,0.00004343,0.000 09133,-0.00001870,-0.00000323,-0.00001400,0.00000840,-0.00003026,0.000 01053,-0.00002092|||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 16:40:01 2013.