Entering Link 1 = C:\G09W\l1.exe PID= 3152. 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-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Inorganic\NH3BH3_Freq.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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; --------------- NH3BH3 Freqency --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.08974 0.9153 0.25661 H -1.08976 -0.23538 -0.92096 H -1.08968 -0.67989 0.66438 H 1.24865 -1.12733 -0.31612 H 1.24858 0.83747 -0.81824 H 1.24863 0.28985 1.13436 N -0.7241 0.00001 0.00001 B 0.9444 0.00001 -0.00002 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 -1.089743 0.915301 0.256613 2 1 0 -1.089763 -0.235379 -0.920963 3 1 0 -1.089677 -0.679888 0.664376 4 1 0 1.248646 -1.127329 -0.316116 5 1 0 1.248582 0.837466 -0.818241 6 1 0 1.248631 0.289853 1.134364 7 7 0 -0.724103 0.000009 0.000008 8 5 0 0.944396 0.000009 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646435 0.000000 3 H 1.646481 1.646477 0.000000 4 H 3.157280 2.574795 2.574747 0.000000 5 H 2.574710 2.574763 3.157209 2.027942 0.000000 6 H 2.574806 3.157265 2.574679 2.027880 2.027941 7 N 1.018478 1.018480 1.018474 2.294028 2.293982 8 B 2.245293 2.245296 2.245246 1.209702 1.209693 6 7 8 6 H 0.000000 7 N 2.294004 0.000000 8 B 1.209704 1.668499 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): 73.4914779 17.4956250 17.4954645 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 40.4358356495 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) = -83.2246903500 A.U. after 11 cycles Convg = 0.4117D-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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 6.20D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 2.57D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.47D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 8.53D-08. 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 -- -14.41333 -6.67459 -0.94737 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50375 -0.34678 -0.26708 -0.26707 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18555 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65287 0.65288 0.66871 0.78883 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88740 0.95672 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44151 1.54896 1.54897 Alpha virt. eigenvalues -- 1.66072 1.76081 1.76084 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18127 2.27045 2.27048 2.29433 Alpha virt. eigenvalues -- 2.44335 2.44337 2.44768 2.69184 2.69188 Alpha virt. eigenvalues -- 2.72496 2.90670 2.90673 3.04091 3.16374 Alpha virt. eigenvalues -- 3.21926 3.21926 3.40208 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419004 -0.021369 -0.021364 0.003400 -0.001437 -0.001437 2 H -0.021369 0.419006 -0.021364 -0.001438 -0.001436 0.003400 3 H -0.021364 -0.021364 0.418998 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001438 -0.001437 0.766658 -0.020042 -0.020047 5 H -0.001437 -0.001436 0.003400 -0.020042 0.766668 -0.020042 6 H -0.001437 0.003400 -0.001437 -0.020047 -0.020042 0.766665 7 N 0.338502 0.338501 0.338502 -0.027556 -0.027562 -0.027558 8 B -0.017511 -0.017512 -0.017514 0.417390 0.417387 0.417389 7 8 1 H 0.338502 -0.017511 2 H 0.338501 -0.017512 3 H 0.338502 -0.017514 4 H -0.027556 0.417390 5 H -0.027562 0.417387 6 H -0.027558 0.417389 7 N 6.476182 0.182691 8 B 0.182691 3.581824 Mulliken atomic charges: 1 1 H 0.302213 2 H 0.302212 3 H 0.302216 4 H -0.116928 5 H -0.116935 6 H -0.116932 7 N -0.591701 8 B 0.035856 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314939 8 B -0.314939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180536 2 H 0.180533 3 H 0.180548 4 H -0.235331 5 H -0.235299 6 H -0.235345 7 N -0.363486 8 B 0.527843 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 0.178131 8 B -0.178131 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 118.0129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5628 Y= 0.0000 Z= 0.0001 Tot= 5.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1844 YY= -15.5739 ZZ= -15.5739 XY= -0.0002 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4070 YY= 0.2035 ZZ= 0.2035 XY= -0.0002 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.7372 YYY= 1.0845 ZZZ= -1.1627 XYY= -8.2179 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.2179 YZZ= -1.0850 YYZ= 1.1630 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.2496 YYYY= -34.2845 ZZZZ= -34.2847 XXXY= -0.0001 XXXZ= 0.0005 YYYX= -0.5268 YYYZ= 0.0002 ZZZX= 0.5648 ZZZY= 0.0001 XXYY= -23.6390 XXZZ= -23.6391 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.5645 ZZXY= 0.5269 N-N= 4.043583564946D+01 E-N=-2.729597625008D+02 KE= 8.236779434964D+01 Exact polarizability: 22.951 0.000 24.105 0.000 0.001 24.105 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 --- -0.0010 0.0011 0.0012 9.3469 10.9471 30.1237 Low frequencies --- 264.8041 631.3745 637.2816 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 -- 264.8027 631.3744 637.2816 Red. masses -- 1.0078 5.0042 1.0453 Frc consts -- 0.0416 1.1753 0.2501 IR Inten -- 0.0000 14.1240 3.5741 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.12 0.43 0.36 0.00 0.00 -0.30 -0.13 0.15 2 1 0.00 0.43 -0.11 0.35 0.00 0.00 -0.29 -0.16 0.13 3 1 0.00 -0.31 -0.32 0.37 0.00 0.01 0.59 -0.13 0.12 4 1 0.00 -0.10 0.35 -0.29 0.03 0.01 -0.23 -0.09 0.11 5 1 0.00 -0.25 -0.26 -0.28 -0.02 0.02 0.46 -0.08 0.07 6 1 0.00 0.35 -0.09 -0.29 -0.01 -0.03 -0.22 -0.12 0.08 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.03 -0.03 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.02 -0.02 4 5 6 A A A Frequencies -- 639.3340 1068.5999 1069.4981 Red. masses -- 1.0452 1.3341 1.3343 Frc consts -- 0.2517 0.8975 0.8992 IR Inten -- 3.5409 40.4675 40.5487 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 -0.12 -0.15 0.22 0.06 -0.10 0.39 0.04 0.08 2 1 0.51 -0.14 -0.12 0.23 0.10 -0.06 -0.38 0.08 0.04 3 1 0.00 -0.15 -0.15 -0.45 0.05 -0.05 -0.01 0.09 0.09 4 1 -0.40 -0.07 -0.10 -0.30 -0.06 0.14 -0.55 -0.01 -0.09 5 1 0.00 -0.11 -0.11 0.63 -0.03 0.03 0.01 -0.12 -0.12 6 1 0.40 -0.10 -0.07 -0.32 -0.13 0.05 0.54 -0.09 -0.01 7 7 0.00 0.03 0.03 0.00 -0.07 0.07 0.00 -0.07 -0.07 8 5 0.00 0.02 0.02 0.00 0.09 -0.10 0.00 0.10 0.09 7 8 9 A A A Frequencies -- 1195.9535 1203.5126 1203.7091 Red. masses -- 1.1448 1.0608 1.0610 Frc consts -- 0.9648 0.9053 0.9057 IR Inten -- 109.1220 3.4831 3.6456 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 2 1 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 3 1 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 4 1 0.54 0.17 0.02 -0.23 -0.22 0.40 0.19 -0.08 0.60 5 1 0.55 -0.12 0.13 -0.03 0.53 0.52 -0.26 0.03 -0.15 6 1 0.54 -0.02 -0.17 0.26 0.26 -0.19 0.13 -0.68 0.11 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 0.06 -0.04 10 11 12 A A A Frequencies -- 1329.0012 1676.1523 1676.2403 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2271 1.7473 1.7474 IR Inten -- 113.3835 27.5668 27.5306 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.20 0.06 0.08 -0.15 0.70 -0.27 -0.20 0.17 2 1 0.53 -0.05 -0.21 0.20 -0.56 0.04 0.21 0.47 -0.23 3 1 0.53 -0.15 0.15 -0.28 0.22 0.02 0.06 0.49 0.54 4 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -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 -- 2472.3563 2532.6903 2532.7714 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6798 4.2240 4.2242 IR Inten -- 67.0756 231.1266 231.2608 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 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 4 1 -0.15 0.54 0.15 -0.11 0.39 0.12 -0.18 0.64 0.17 5 1 -0.15 -0.40 0.39 0.21 0.56 -0.55 -0.01 -0.03 0.00 6 1 -0.15 -0.14 -0.54 -0.10 -0.11 -0.36 0.19 0.16 0.67 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 -0.08 0.07 0.00 -0.07 -0.08 16 17 18 A A A Frequencies -- 3463.8793 3580.7895 3580.9262 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2603 8.2502 8.2510 IR Inten -- 2.5155 27.8813 27.8842 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.53 0.15 -0.14 0.35 0.11 -0.25 0.65 0.17 2 1 -0.18 -0.14 -0.53 -0.15 -0.11 -0.38 0.24 0.15 0.63 3 1 -0.18 -0.39 0.38 0.28 0.55 -0.53 0.01 0.00 -0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.04 0.00 0.00 0.00 -0.06 0.06 0.00 -0.06 -0.06 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 -- 24.55715 103.15386 103.15480 X 1.00000 0.00000 0.00001 Y -0.00001 0.72533 0.68840 Z -0.00001 -0.68840 0.72533 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52703 0.83966 0.83965 Rotational constants (GHZ): 73.49148 17.49562 17.49546 Zero-point vibrational energy 183978.9 (Joules/Mol) 43.97202 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 380.99 908.41 916.90 919.86 1537.48 (Kelvin) 1538.77 1720.71 1731.58 1731.87 1912.13 2411.61 2411.73 3557.16 3643.97 3644.09 4983.74 5151.95 5152.15 Zero-point correction= 0.070074 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150773 Sum of electronic and thermal Enthalpies= -83.149829 Sum of electronic and thermal Free Energies= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.016 59.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.606 6.054 3.106 Vibration 1 0.671 1.738 1.630 Q Log10(Q) Ln(Q) Total Bot 0.377828D-21 -21.422705 -49.327602 Total V=0 0.644121D+11 10.808967 24.888567 Vib (Bot) 0.959684D-32 -32.017872 -73.723874 Vib (Bot) 1 0.731750D+00 -0.135637 -0.312316 Vib (V=0) 0.163607D+01 0.213801 0.492296 Vib (V=0) 1 0.138626D+01 0.141845 0.326610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578659D+04 3.762423 8.663299 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033852 0.000007858 0.000001085 2 1 0.000034953 -0.000002888 -0.000008232 3 1 0.000033888 -0.000005290 0.000005322 4 1 0.000042567 -0.000013613 -0.000002582 5 1 0.000042925 0.000009560 -0.000009840 6 1 0.000042014 0.000004515 0.000013893 7 7 0.000034582 0.000000283 0.000000030 8 5 -0.000264780 -0.000000424 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264780 RMS 0.000058105 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 --- 0.00267 0.01749 0.01760 0.04242 0.05831 Eigenvalues --- 0.05834 0.08903 0.08907 0.12351 0.14022 Eigenvalues --- 0.14024 0.19794 0.30421 0.50894 0.50897 Eigenvalues --- 0.61210 0.94759 0.94774 Angle between quadratic step and forces= 36.69 degrees. Linear search not attempted -- first point. TrRot= -0.000149 0.000001 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.05932 0.00003 0.00000 0.00072 0.00057 -2.05875 Y1 1.72967 0.00001 0.00000 0.00015 0.00015 1.72981 Z1 0.48493 0.00000 0.00000 0.00005 0.00005 0.48498 X2 -2.05935 0.00003 0.00000 0.00075 0.00060 -2.05876 Y2 -0.44480 0.00000 0.00000 -0.00003 -0.00003 -0.44484 Z2 -1.74037 -0.00001 0.00000 -0.00015 -0.00015 -1.74052 X3 -2.05919 0.00003 0.00000 0.00073 0.00058 -2.05861 Y3 -1.28480 -0.00001 0.00000 -0.00012 -0.00012 -1.28492 Z3 1.25549 0.00001 0.00000 0.00010 0.00010 1.25559 X4 2.35960 0.00004 0.00000 0.00001 -0.00014 2.35946 Y4 -2.13034 -0.00001 0.00000 0.00018 0.00018 -2.13017 Z4 -0.59737 0.00000 0.00000 0.00005 0.00005 -0.59732 X5 2.35948 0.00004 0.00000 0.00002 -0.00013 2.35935 Y5 1.58258 0.00001 0.00000 -0.00014 -0.00014 1.58244 Z5 -1.54625 -0.00001 0.00000 0.00013 0.00013 -1.54613 X6 2.35957 0.00004 0.00000 0.00002 -0.00012 2.35945 Y6 0.54774 0.00000 0.00000 -0.00004 -0.00004 0.54770 Z6 2.14364 0.00001 0.00000 -0.00018 -0.00018 2.14345 X7 -1.36836 0.00003 0.00000 0.00027 0.00012 -1.36823 Y7 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z7 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 X8 1.78465 -0.00026 0.00000 -0.00133 -0.00148 1.78317 Y8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-2.171304D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 14 04:56:43 2012.