Entering Link 1 = C:\G09W\l1.exe PID= 4304. 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 20-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\sdb10\3rdyearlab\SAMBROOKES_NH3BH3_freq_4threpeat.chk ------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ultrafine ------------------------------------------------------------------- 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=-5,75=-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 freq ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B -1.5484 1.07273 0.00002 H -1.85301 -0.04069 0.36164 H -1.8529 1.94265 0.78347 N 0.12014 1.07273 -0.00004 H 0.48554 1.97673 -0.29412 H 0.48544 0.87545 0.92994 H -1.85301 1.31624 -1.14506 H 0.48548 0.36598 -0.63584 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 5 0 -1.548400 1.072734 0.000015 2 1 0 -1.853010 -0.040690 0.361639 3 1 0 -1.852899 1.942648 0.783466 4 7 0 0.120139 1.072731 -0.000038 5 1 0 0.485541 1.976728 -0.294119 6 1 0 0.485438 0.875445 0.929941 7 1 0 -1.853010 1.316242 -1.145061 8 1 0 0.485475 0.365980 -0.635843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209658 0.000000 3 H 1.209655 2.027700 0.000000 4 N 1.668539 2.294305 2.294235 0.000000 5 H 2.245136 3.157343 2.575005 1.018436 0.000000 6 H 2.245035 2.574997 2.574529 1.018443 1.646556 7 H 1.209662 2.027661 2.027708 2.294274 2.574716 8 H 2.245098 2.574658 3.157264 1.018438 1.646598 6 7 8 6 H 0.000000 7 H 3.157257 0.000000 8 H 1.646583 2.575036 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): 73.4975280 17.4946745 17.4945576 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 40.4359217407 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889104 A.U. after 11 cycles Convg = 0.3323D-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=2498484. 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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.27D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 2.86D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.74D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 8.52D-08. Inverted reduced A of dimension 125 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 -6.67457 -0.94738 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26705 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18557 0.22071 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45493 0.47856 Alpha virt. eigenvalues -- 0.65290 0.65292 0.66865 0.78877 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95671 0.95672 0.99963 Alpha virt. eigenvalues -- 1.18499 1.18502 1.44146 1.54892 1.54895 Alpha virt. eigenvalues -- 1.66066 1.76102 1.76104 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18122 2.27050 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44335 2.44339 2.44804 2.69204 2.69207 Alpha virt. eigenvalues -- 2.72455 2.90683 2.90685 3.04096 3.16395 Alpha virt. eigenvalues -- 3.21932 3.21934 3.40197 3.40198 3.63685 Alpha virt. eigenvalues -- 4.11347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581966 0.417397 0.417394 0.182720 -0.017513 -0.017518 2 H 0.417397 0.766608 -0.020047 -0.027540 0.003397 -0.001434 3 H 0.417394 -0.020047 0.766621 -0.027548 -0.001433 -0.001438 4 N 0.182720 -0.027540 -0.027548 6.476061 0.338531 0.338529 5 H -0.017513 0.003397 -0.001433 0.338531 0.418920 -0.021359 6 H -0.017518 -0.001434 -0.001438 0.338529 -0.021359 0.418926 7 H 0.417397 -0.020050 -0.020044 -0.027544 -0.001438 0.003398 8 H -0.017516 -0.001438 0.003398 0.338528 -0.021356 -0.021356 7 8 1 B 0.417397 -0.017516 2 H -0.020050 -0.001438 3 H -0.020044 0.003398 4 N -0.027544 0.338528 5 H -0.001438 -0.021356 6 H 0.003398 -0.021356 7 H 0.766613 -0.001433 8 H -0.001433 0.418920 Mulliken atomic charges: 1 1 B 0.035673 2 H -0.116893 3 H -0.116903 4 N -0.591736 5 H 0.302252 6 H 0.302252 7 H -0.116897 8 H 0.302253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315021 4 N 0.315021 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.527721 2 H -0.235303 3 H -0.235307 4 N -0.363759 5 H 0.180654 6 H 0.180653 7 H -0.235311 8 H 0.180653 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B -0.178201 2 H 0.000000 3 H 0.000000 4 N 0.178201 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 220.9999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5629 Y= -0.0001 Z= 0.0000 Tot= 5.5629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9075 YY= -15.5731 ZZ= -15.5731 XY= 5.9676 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8896 YY= 2.4448 ZZ= 2.4448 XY= 5.9676 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.1597 YYY= -49.1831 ZZZ= 1.2877 XYY= 24.0277 XXY= -24.5736 XXZ= 0.0001 XZZ= 17.6258 YZZ= -17.6399 YYZ= -1.2875 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.8816 YYYY= -137.7969 ZZZZ= -34.2804 XXXY= 58.0988 XXXZ= -0.0001 YYYX= 63.4798 YYYZ= -4.1437 ZZZX= -0.1512 ZZZY= 1.3812 XXYY= -65.6123 XXZZ= -39.2520 YYZZ= -31.3518 XXYZ= 0.0001 YYXZ= 0.1518 ZZXY= 19.0192 N-N= 4.043592174075D+01 E-N=-2.729599774947D+02 KE= 8.236793661036D+01 Exact polarizability: 22.948 0.001 24.100 0.000 0.000 24.100 Approx polarizability: 26.336 0.001 31.228 0.000 0.000 31.229 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 --- -19.7874 -0.0003 0.0007 0.0009 8.3509 8.9871 Low frequencies --- 262.3874 631.2874 637.7886 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 -- 262.3873 631.2874 637.7886 Red. masses -- 1.0078 5.0083 1.0452 Frc consts -- 0.0409 1.1760 0.2505 IR Inten -- 0.0000 14.1381 3.5619 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.03 -0.01 2 1 0.00 0.11 0.35 0.28 0.03 -0.01 0.46 -0.11 0.02 3 1 0.00 0.24 -0.27 0.29 -0.02 -0.02 -0.27 -0.13 0.05 4 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.05 -0.01 5 1 0.00 0.14 0.43 -0.36 0.00 0.00 0.58 -0.17 0.03 6 1 0.00 -0.44 -0.09 -0.35 0.00 0.00 -0.24 -0.20 0.03 7 1 0.00 -0.36 -0.08 0.29 -0.01 0.03 -0.19 -0.15 0.01 8 1 0.00 0.30 -0.33 -0.36 0.00 0.00 -0.35 -0.19 0.06 4 5 6 A A A Frequencies -- 637.8461 1068.6298 1068.6569 Red. masses -- 1.0452 1.3341 1.3342 Frc consts -- 0.2505 0.8976 0.8977 IR Inten -- 3.5622 40.4675 40.4721 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.01 0.03 0.00 0.11 -0.08 0.00 0.08 0.11 2 1 -0.05 -0.04 -0.15 0.60 -0.02 0.06 0.20 -0.06 -0.15 3 1 -0.37 0.00 -0.13 -0.12 -0.12 0.12 -0.62 -0.01 -0.05 4 7 0.00 0.01 0.05 0.00 -0.08 0.06 0.00 -0.06 -0.08 5 1 -0.06 -0.05 -0.21 -0.42 0.05 -0.06 -0.14 0.06 0.11 6 1 0.54 -0.05 -0.17 0.34 0.09 -0.03 -0.29 0.08 0.06 7 1 0.42 -0.04 -0.11 -0.47 -0.11 0.01 0.41 -0.12 -0.05 8 1 -0.47 -0.02 -0.19 0.09 0.09 -0.08 0.44 0.03 0.06 7 8 9 A A A Frequencies -- 1195.8726 1203.4277 1203.4447 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9647 0.9052 0.9053 IR Inten -- 109.1668 3.4833 3.4858 Atom AN X Y Z X Y Z X Y Z 1 5 -0.11 0.00 0.00 0.00 0.02 -0.07 0.00 -0.07 -0.02 2 1 0.55 -0.16 0.05 -0.16 0.26 0.56 0.23 0.03 0.45 3 1 0.55 0.13 0.12 -0.12 -0.50 0.47 -0.26 0.12 -0.31 4 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 5 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 6 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 7 1 0.55 0.04 -0.17 0.28 -0.04 -0.14 0.03 0.73 0.14 8 1 -0.02 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 1328.3258 1675.9927 1676.0199 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2258 1.7469 1.7470 IR Inten -- 113.6455 27.5708 27.5677 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 4 7 0.11 0.00 0.00 0.00 0.02 -0.06 0.00 -0.06 -0.02 5 1 -0.53 0.20 -0.07 -0.18 0.27 0.51 0.22 0.04 0.49 6 1 -0.53 -0.04 0.21 0.28 -0.10 -0.17 0.05 0.73 0.13 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 8 1 -0.53 -0.16 -0.14 -0.10 -0.51 0.49 -0.27 0.07 -0.28 13 14 15 A A A Frequencies -- 2472.6253 2532.8700 2532.9160 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6807 4.2245 4.2247 IR Inten -- 67.0997 231.1584 231.1466 Atom AN X Y Z X Y Z X Y Z 1 5 -0.04 0.00 0.00 0.00 -0.05 0.09 0.00 0.09 0.05 2 1 0.15 0.53 -0.17 0.15 0.54 -0.16 -0.15 -0.51 0.18 3 1 0.15 -0.41 -0.37 0.05 -0.15 -0.12 0.21 -0.56 -0.51 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.15 -0.12 0.55 -0.21 0.15 -0.74 -0.06 0.06 -0.21 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 3464.4603 3581.5365 3581.6108 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2626 8.2537 8.2541 IR Inten -- 2.5291 27.9597 27.9641 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 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 7 -0.04 0.00 0.00 0.00 -0.02 0.08 0.00 0.08 0.02 5 1 0.18 0.52 -0.17 0.15 0.40 -0.11 -0.24 -0.61 0.21 6 1 0.18 -0.11 0.54 -0.28 0.16 -0.75 -0.01 0.02 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.18 -0.41 -0.37 0.13 -0.27 -0.22 0.25 -0.50 -0.46 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55513 103.15946 103.16015 X 1.00000 0.00001 0.00002 Y 0.00000 0.76016 -0.64974 Z -0.00003 0.64974 0.76016 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52732 0.83961 0.83961 Rotational constants (GHZ): 73.49753 17.49467 17.49456 Zero-point vibrational energy 183959.9 (Joules/Mol) 43.96748 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.52 908.28 917.63 917.72 1537.52 (Kelvin) 1537.56 1720.59 1731.46 1731.49 1911.16 2411.38 2411.42 3557.55 3644.23 3644.30 4984.58 5153.03 5153.13 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073914 Thermal correction to Enthalpy= 0.074858 Thermal correction to Gibbs Free Energy= 0.046563 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.178126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.023 59.553 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.604 6.062 3.124 Vibration 1 0.670 1.742 1.646 Q Log10(Q) Ln(Q) Total Bot 0.382578D-21 -21.417280 -49.315110 Total V=0 0.647242D+11 10.811067 24.893401 Vib (Bot) 0.971736D-32 -32.012452 -73.711394 Vib (Bot) 1 0.739376D+00 -0.131135 -0.301949 Vib (V=0) 0.164398D+01 0.215895 0.497117 Vib (V=0) 1 0.139257D+01 0.143816 0.331149 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578666D+04 3.762428 8.663311 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000195218 0.000003586 -0.000008223 2 1 -0.000007999 -0.000034109 0.000014952 3 1 -0.000015311 0.000028245 0.000023836 4 7 -0.000156429 -0.000007102 0.000013691 5 1 -0.000004012 0.000021410 -0.000010532 6 1 0.000000035 -0.000007895 0.000016722 7 1 -0.000012321 0.000008824 -0.000033989 8 1 0.000000819 -0.000012960 -0.000016457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195218 RMS 0.000053503 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 --- 0.00263 0.01751 0.01752 0.04242 0.05830 Eigenvalues --- 0.05831 0.08902 0.08902 0.12345 0.14020 Eigenvalues --- 0.14020 0.19786 0.30427 0.50897 0.50900 Eigenvalues --- 0.61200 0.94800 0.94806 Angle between quadratic step and forces= 57.38 degrees. Linear search not attempted -- first point. TrRot= 0.000022 -0.000006 0.000010 -0.000001 -0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.92605 0.00020 0.00000 0.00098 0.00100 -2.92505 Y1 2.02717 0.00000 0.00000 0.00001 0.00001 2.02719 Z1 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 X2 -3.50168 -0.00001 0.00000 0.00041 0.00043 -3.50125 Y2 -0.07689 -0.00003 0.00000 0.00009 0.00010 -0.07680 Z2 0.68340 0.00001 0.00000 0.00047 0.00047 0.68387 X3 -3.50147 -0.00002 0.00000 0.00027 0.00030 -3.50117 Y3 3.67107 0.00003 0.00000 0.00034 0.00035 3.67142 Z3 1.48054 0.00002 0.00000 -0.00032 -0.00031 1.48022 X4 0.22703 -0.00016 0.00000 -0.00060 -0.00058 0.22645 Y4 2.02717 -0.00001 0.00000 -0.00003 -0.00003 2.02713 Z4 -0.00007 0.00001 0.00000 0.00004 0.00005 -0.00002 X5 0.91754 0.00000 0.00000 -0.00065 -0.00062 0.91692 Y5 3.73547 0.00002 0.00000 0.00020 0.00019 3.73566 Z5 -0.55580 -0.00001 0.00000 0.00045 0.00047 -0.55534 X6 0.91734 0.00000 0.00000 -0.00045 -0.00043 0.91691 Y6 1.65435 -0.00001 0.00000 -0.00058 -0.00058 1.65377 Z6 1.75733 0.00002 0.00000 -0.00008 -0.00007 1.75727 X7 -3.50168 -0.00001 0.00000 0.00041 0.00044 -3.50124 Y7 2.48734 0.00001 0.00000 -0.00037 -0.00036 2.48697 Z7 -2.16385 -0.00003 0.00000 -0.00016 -0.00016 -2.16401 X8 0.91741 0.00000 0.00000 -0.00058 -0.00055 0.91687 Y8 0.69160 -0.00001 0.00000 0.00034 0.00034 0.69194 Z8 -1.20157 -0.00002 0.00000 -0.00045 -0.00044 -1.20201 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.446886D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 20:35:02 2013.