Entering Link 1 = C:\G09W\l1.exe PID= 3500. 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 14-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\day 3\NH3BH3\trial 2\BH3NH3_frequency.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity nosymm ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- BH3NH3 frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.09687 -0.72994 -0.60899 H 1.09694 0.89234 -0.32764 H 1.09695 -0.16247 0.9366 H -1.24129 0.89935 0.74971 H -1.24141 0.19963 -1.15367 H -1.24144 -1.09891 0.40397 N 0.73135 0. -0.00001 B -0.93722 0. 0.00001 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 1.096868 -0.729944 -0.608991 2 1 0 1.096938 0.892339 -0.327644 3 1 0 1.096950 -0.162474 0.936604 4 1 0 -1.241293 0.899348 0.749714 5 1 0 -1.241410 0.199631 -1.153672 6 1 0 -1.241444 -1.098908 0.403974 7 7 0 0.731354 -0.000001 -0.000005 8 5 0 -0.937217 0.000003 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646499 0.000000 3 H 1.646477 1.646497 0.000000 4 H 3.157161 2.574505 2.574835 0.000000 5 H 2.574555 2.574886 3.157262 2.027926 0.000000 6 H 2.574866 3.157271 2.574624 2.027946 2.027921 7 N 1.018470 1.018464 1.018476 2.293958 2.294035 8 B 2.245263 2.245308 2.245316 1.209686 1.209697 6 7 8 6 H 0.000000 7 N 2.294064 0.000000 8 B 1.209689 1.668571 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4901163 17.4948331 17.4947780 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4354290402 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. Symmetry not used in FoFCou. 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246886337 A.U. after 11 cycles Convg = 0.4991D-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 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.12D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.06D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41332 -6.67460 -0.94736 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18553 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88742 0.95673 0.95674 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54895 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76081 1.76082 2.00533 2.08651 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27049 2.27051 2.29432 Alpha virt. eigenvalues -- 2.44336 2.44341 2.44764 2.69186 2.69187 Alpha virt. eigenvalues -- 2.72488 2.90675 2.90676 3.04092 3.16380 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418997 -0.021363 -0.021365 0.003400 -0.001438 -0.001435 2 H -0.021363 0.418986 -0.021364 -0.001438 -0.001435 0.003399 3 H -0.021365 -0.021364 0.418995 -0.001435 0.003399 -0.001438 4 H 0.003400 -0.001438 -0.001435 0.766687 -0.020046 -0.020042 5 H -0.001438 -0.001435 0.003399 -0.020046 0.766676 -0.020047 6 H -0.001435 0.003399 -0.001438 -0.020042 -0.020047 0.766665 7 N 0.338501 0.338508 0.338504 -0.027565 -0.027558 -0.027554 8 B -0.017513 -0.017509 -0.017510 0.417386 0.417388 0.417389 7 8 1 H 0.338501 -0.017513 2 H 0.338508 -0.017509 3 H 0.338504 -0.017510 4 H -0.027565 0.417386 5 H -0.027558 0.417388 6 H -0.027554 0.417389 7 N 6.476213 0.182677 8 B 0.182677 3.581786 Mulliken atomic charges: 1 1 H 0.302214 2 H 0.302215 3 H 0.302213 4 H -0.116947 5 H -0.116939 6 H -0.116936 7 N -0.591725 8 B 0.035906 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314917 8 B -0.314917 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180547 2 H 0.180563 3 H 0.180549 4 H -0.235319 5 H -0.235365 6 H -0.235298 7 N -0.363573 8 B 0.527896 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 N 0.178085 8 B -0.178085 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5624 Y= -0.0002 Z= -0.0001 Tot= 5.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1044 YY= -15.5737 ZZ= -15.5738 XY= 0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3538 YY= 0.1770 ZZ= 0.1768 XY= 0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3864 YYY= 0.7826 ZZZ= 1.3841 XYY= 8.1055 XXY= 0.0000 XXZ= 0.0002 XZZ= 8.1055 YZZ= -0.7833 YYZ= -1.3844 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7169 YYYY= -34.2844 ZZZZ= -34.2843 XXXY= 0.0003 XXXZ= 0.0003 YYYX= 0.3868 YYYZ= 0.0000 ZZZX= 0.6818 ZZZY= -0.0001 XXYY= -23.5217 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= -0.6817 ZZXY= -0.3866 N-N= 4.043542904019D+01 E-N=-2.729590078294D+02 KE= 8.236780784619D+01 Exact polarizability: 22.950 0.000 24.104 0.001 -0.001 24.104 Approx polarizability: 26.337 0.001 31.233 0.001 0.000 31.233 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 --- -29.4996 -0.0014 -0.0012 -0.0011 10.9904 16.6752 Low frequencies --- 261.5847 631.2506 637.7896 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 -- 261.5825 631.2502 637.7895 Red. masses -- 1.0078 5.0012 1.0452 Frc consts -- 0.0406 1.1742 0.2505 IR Inten -- 0.0000 14.1353 3.5752 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.29 0.34 0.37 0.00 0.01 0.55 0.17 0.05 2 1 0.00 -0.15 -0.42 0.37 -0.01 0.01 -0.45 0.17 0.08 3 1 0.00 0.44 0.08 0.34 0.00 0.00 -0.11 0.20 0.07 4 1 0.00 -0.23 0.28 -0.28 0.02 0.03 0.43 0.11 0.02 5 1 0.00 0.36 0.06 -0.30 0.00 -0.03 -0.08 0.15 0.04 6 1 0.00 -0.13 -0.34 -0.27 -0.03 0.02 -0.35 0.11 0.07 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.04 -0.02 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 -0.01 4 5 6 A A A Frequencies -- 638.3768 1068.7226 1068.8905 Red. masses -- 1.0454 1.3345 1.3339 Frc consts -- 0.2510 0.8981 0.8979 IR Inten -- 3.5716 40.5441 40.4660 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.08 -0.19 -0.41 -0.02 -0.08 0.17 0.10 -0.07 2 1 -0.38 0.05 -0.19 0.06 -0.05 -0.12 -0.44 0.06 -0.04 3 1 0.58 0.07 -0.16 0.35 -0.07 -0.07 0.27 0.11 -0.02 4 1 -0.16 0.07 -0.13 0.59 -0.01 0.07 -0.23 -0.11 0.11 5 1 0.45 0.05 -0.10 -0.49 0.10 0.05 -0.39 -0.13 0.00 6 1 -0.30 0.02 -0.13 -0.09 0.06 0.16 0.63 -0.03 0.04 7 7 0.00 -0.02 0.04 0.00 0.05 0.09 0.00 -0.09 0.05 8 5 0.00 -0.01 0.03 0.00 -0.06 -0.12 0.00 0.12 -0.06 7 8 9 A A A Frequencies -- 1196.0162 1203.3668 1203.4705 Red. masses -- 1.1449 1.0606 1.0611 Frc consts -- 0.9649 0.9049 0.9055 IR Inten -- 109.0520 3.4922 3.5608 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 0.01 2 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 3 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 4 1 0.55 0.12 0.13 -0.14 -0.48 0.47 -0.24 0.13 -0.34 5 1 0.55 0.02 -0.18 0.27 -0.01 -0.13 0.02 0.74 0.12 6 1 0.54 -0.16 0.07 -0.16 0.29 0.57 0.24 0.03 0.42 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 0.02 -0.07 0.00 -0.07 -0.02 10 11 12 A A A Frequencies -- 1328.9087 1675.8818 1675.9468 Red. masses -- 1.1791 1.0555 1.0556 Frc consts -- 1.2269 1.7466 1.7469 IR Inten -- 113.5961 27.5202 27.5751 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.16 0.14 -0.07 -0.49 0.54 -0.28 0.00 -0.22 2 1 0.53 -0.20 0.07 -0.21 0.28 0.44 0.19 0.09 0.55 3 1 0.53 0.04 -0.21 0.27 -0.19 -0.18 0.08 0.71 0.08 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 7 7 -0.11 0.00 0.00 0.00 0.03 -0.05 0.00 -0.05 -0.03 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2472.4158 2532.6621 2532.8287 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6800 4.2238 4.2244 IR Inten -- 67.0584 231.1643 231.1699 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.15 -0.43 -0.36 -0.13 0.36 0.31 -0.17 0.48 0.39 5 1 0.15 -0.09 0.55 -0.08 0.04 -0.30 0.20 -0.13 0.71 6 1 0.15 0.52 -0.19 0.21 0.73 -0.27 -0.03 -0.10 0.02 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.04 0.00 0.00 0.00 -0.10 0.02 0.00 -0.02 -0.10 16 17 18 A A A Frequencies -- 3463.9721 3580.8481 3580.8728 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2607 8.2504 8.2506 IR Inten -- 2.5186 27.8836 27.8999 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.42 -0.35 -0.24 0.50 0.40 -0.15 0.31 0.28 2 1 0.18 0.51 -0.19 -0.01 -0.04 0.00 0.28 0.71 -0.26 3 1 0.18 -0.09 0.54 0.25 -0.12 0.67 -0.13 0.04 -0.35 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.04 0.00 0.00 0.00 -0.02 -0.08 0.00 -0.08 0.02 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 -- 24.55760 103.15853 103.15885 X 1.00000 0.00000 0.00000 Y 0.00000 0.99996 -0.00931 Z 0.00000 0.00931 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52697 0.83962 0.83962 Rotational constants (GHZ): 73.49012 17.49483 17.49478 Zero-point vibrational energy 183948.6 (Joules/Mol) 43.96477 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 376.36 908.23 917.64 918.48 1537.65 (Kelvin) 1537.89 1720.80 1731.37 1731.52 1912.00 2411.22 2411.31 3557.25 3643.93 3644.17 4983.88 5152.04 5152.07 Zero-point correction= 0.070062 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074855 Thermal correction to Gibbs Free Energy= 0.046557 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150778 Sum of electronic and thermal Enthalpies= -83.149834 Sum of electronic and thermal Free Energies= -83.178132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.380 12.023 59.558 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.602 6.061 3.128 Vibration 1 0.669 1.743 1.651 Q Log10(Q) Ln(Q) Total Bot 0.384886D-21 -21.414668 -49.309096 Total V=0 0.648174D+11 10.811691 24.894839 Vib (Bot) 0.977559D-32 -32.009857 -73.705419 Vib (Bot) 1 0.741946D+00 -0.129627 -0.298478 Vib (V=0) 0.164628D+01 0.216503 0.498516 Vib (V=0) 1 0.139470D+01 0.144480 0.332678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578689D+04 3.762445 8.663350 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000026342 -0.000007817 -0.000004804 2 1 -0.000026718 0.000007783 0.000000492 3 1 -0.000036432 0.000000894 0.000008679 4 1 -0.000049919 0.000010645 0.000010517 5 1 -0.000036100 0.000004815 -0.000015725 6 1 -0.000047553 -0.000014178 0.000001488 7 7 -0.000050388 -0.000004075 -0.000004940 8 5 0.000273452 0.000001933 0.000004292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273452 RMS 0.000060239 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 --- 0.00261 0.01751 0.01755 0.04242 0.05829 Eigenvalues --- 0.05833 0.08901 0.08904 0.12350 0.14014 Eigenvalues --- 0.14023 0.19793 0.30416 0.50889 0.50897 Eigenvalues --- 0.61207 0.94757 0.94764 Angle between quadratic step and forces= 44.96 degrees. Linear search not attempted -- first point. TrRot= 0.000146 -0.000001 -0.000003 0.000000 0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07278 -0.00003 0.00000 -0.00065 -0.00051 2.07227 Y1 -1.37939 -0.00001 0.00000 -0.00042 -0.00042 -1.37981 Z1 -1.15083 0.00000 0.00000 0.00026 0.00024 -1.15058 X2 2.07291 -0.00003 0.00000 -0.00066 -0.00052 2.07239 Y2 1.68628 0.00001 0.00000 -0.00004 -0.00004 1.68623 Z2 -0.61916 0.00000 0.00000 -0.00050 -0.00051 -0.61967 X3 2.07294 -0.00004 0.00000 -0.00076 -0.00061 2.07233 Y3 -0.30703 0.00000 0.00000 0.00047 0.00047 -0.30656 Z3 1.76993 0.00001 0.00000 0.00020 0.00019 1.77011 X4 -2.34570 -0.00005 0.00000 -0.00012 0.00003 -2.34567 Y4 1.69952 0.00001 0.00000 -0.00040 -0.00040 1.69912 Z4 1.41675 0.00001 0.00000 0.00021 0.00021 1.41697 X5 -2.34592 -0.00004 0.00000 0.00006 0.00020 -2.34572 Y5 0.37725 0.00000 0.00000 0.00035 0.00035 0.37760 Z5 -2.18012 -0.00002 0.00000 0.00027 0.00028 -2.17985 X6 -2.34599 -0.00005 0.00000 -0.00008 0.00007 -2.34592 Y6 -2.07664 -0.00001 0.00000 0.00005 0.00005 -2.07658 Z6 0.76340 0.00000 0.00000 -0.00041 -0.00040 0.76300 X7 1.38206 -0.00005 0.00000 -0.00030 -0.00016 1.38190 Y7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Z7 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00006 X8 -1.77108 0.00027 0.00000 0.00135 0.00150 -1.76959 Y8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Z8 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001497 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-2.262680D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 14 15:42:58 2012.