Entering Link 1 = C:\G09W\l1.exe PID= 5704. 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 18-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\KM_BH3NH3.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; ---------- BH3NH3 fre ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.0969 -0.3932 0.8656 H -1.0968 0.9463 -0.0923 H -1.0968 -0.553 -0.7734 H 1.2418 0.4846 -1.066 H 1.2418 0.6809 0.9527 H 1.2417 -1.1655 0.1133 N -0.7313 0. 0. B 0.9368 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 -1.096900 -0.393200 0.865600 2 1 0 -1.096800 0.946300 -0.092300 3 1 0 -1.096800 -0.553000 -0.773400 4 1 0 1.241800 0.484600 -1.066000 5 1 0 1.241800 0.680900 0.952700 6 1 0 1.241700 -1.165500 0.113300 7 7 0 -0.731300 0.000000 0.000000 8 5 0 0.936800 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646772 1.646754 0.000000 4 H 3.157709 2.574939 2.575127 0.000000 5 H 2.575033 2.575172 3.157686 2.028222 0.000000 6 H 2.575161 3.157618 2.574874 2.028196 2.028247 7 N 1.018594 1.018623 1.018600 2.294410 2.294425 8 B 2.244951 2.244890 2.244880 1.210049 1.210077 6 7 8 6 H 0.000000 7 N 2.294331 0.000000 8 B 1.210038 1.668100 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): 73.4677683 17.4986317 17.4985686 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 40.4344647364 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) = -83.2246891914 A.U. after 11 cycles Convg = 0.6194D-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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.17D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. Inverted reduced A of dimension 124 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50376 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80134 0.88737 0.95653 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44146 1.54897 1.54901 Alpha virt. eigenvalues -- 1.66065 1.76067 1.76071 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27027 2.27028 2.29433 Alpha virt. eigenvalues -- 2.44306 2.44310 2.44799 2.69149 2.69150 Alpha virt. eigenvalues -- 2.72447 2.90640 2.90642 3.04016 3.16338 Alpha virt. eigenvalues -- 3.21874 3.21876 3.40164 3.40166 3.63708 Alpha virt. eigenvalues -- 4.11333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418964 -0.021358 -0.021357 0.003399 -0.001439 -0.001438 2 H -0.021358 0.418979 -0.021357 -0.001440 -0.001437 0.003400 3 H -0.021357 -0.021357 0.418965 -0.001437 0.003399 -0.001440 4 H 0.003399 -0.001440 -0.001437 0.766717 -0.020039 -0.020042 5 H -0.001439 -0.001437 0.003399 -0.020039 0.766711 -0.020035 6 H -0.001438 0.003400 -0.001440 -0.020042 -0.020035 0.766726 7 N 0.338486 0.338479 0.338485 -0.027539 -0.027541 -0.027549 8 B -0.017530 -0.017535 -0.017534 0.417340 0.417339 0.417340 7 8 1 H 0.338486 -0.017530 2 H 0.338479 -0.017535 3 H 0.338485 -0.017534 4 H -0.027539 0.417340 5 H -0.027541 0.417339 6 H -0.027549 0.417340 7 N 6.475943 0.182840 8 B 0.182840 3.582079 Mulliken atomic charges: 1 1 H 0.302273 2 H 0.302271 3 H 0.302277 4 H -0.116958 5 H -0.116958 6 H -0.116963 7 N -0.591604 8 B 0.035662 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315217 8 B -0.315217 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180596 2 H 0.180579 3 H 0.180594 4 H -0.235387 5 H -0.235387 6 H -0.235424 7 N -0.363349 8 B 0.527777 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 0.178420 8 B -0.178420 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5652 Y= 0.0001 Z= -0.0001 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1080 YY= -15.5752 ZZ= -15.5751 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3553 YY= 0.1776 ZZ= 0.1777 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3934 YYY= 1.5247 ZZZ= 0.4571 XYY= -8.1085 XXY= -0.0002 XXZ= 0.0002 XZZ= -8.1088 YZZ= -1.5248 YYZ= -0.4573 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7257 YYYY= -34.2966 ZZZZ= -34.2967 XXXY= -0.0002 XXXZ= -0.0007 YYYX= -0.7515 YYYZ= -0.0003 ZZZX= -0.2259 ZZZY= -0.0001 XXYY= -23.5240 XXZZ= -23.5236 YYZZ= -11.4323 XXYZ= -0.0003 YYXZ= 0.2258 ZZXY= 0.7510 N-N= 4.043446473638D+01 E-N=-2.729554418150D+02 KE= 8.236630760615D+01 Exact polarizability: 22.955 0.000 24.111 0.000 0.000 24.111 Approx polarizability: 26.343 0.001 31.244 0.000 0.000 31.244 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 --- -0.0015 -0.0011 0.0003 17.0498 22.5563 38.0324 Low frequencies --- 265.7341 632.2424 638.9819 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 -- 265.7336 632.2421 638.9819 Red. masses -- 1.0078 4.9962 1.0452 Frc consts -- 0.0419 1.1767 0.2514 IR Inten -- 0.0000 14.0050 3.5561 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.41 -0.19 0.37 0.00 0.01 0.57 -0.11 0.14 2 1 0.00 0.04 0.45 0.36 0.00 0.00 -0.40 -0.10 0.17 3 1 0.00 0.36 -0.26 0.35 0.00 0.00 -0.18 -0.14 0.16 4 1 0.00 -0.33 -0.15 -0.28 -0.01 0.03 0.45 -0.07 0.08 5 1 0.00 0.30 -0.21 -0.29 -0.02 -0.02 -0.14 -0.10 0.11 6 1 0.00 0.04 0.36 -0.29 0.03 0.00 -0.31 -0.06 0.12 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.03 -0.04 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 -- 640.1223 1069.0687 1069.5235 Red. masses -- 1.0452 1.3344 1.3349 Frc consts -- 0.2523 0.8985 0.8997 IR Inten -- 3.5579 40.4825 40.5596 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.17 -0.12 -0.43 0.06 -0.05 0.11 0.11 0.07 2 1 -0.43 -0.14 -0.13 0.31 0.04 -0.10 0.32 0.06 0.08 3 1 0.56 -0.15 -0.10 0.12 0.09 -0.09 -0.43 0.07 0.03 4 1 -0.10 -0.13 -0.08 0.61 -0.05 0.02 -0.15 -0.15 -0.08 5 1 0.44 -0.10 -0.06 -0.17 -0.13 0.10 0.60 -0.06 0.00 6 1 -0.34 -0.09 -0.10 -0.43 -0.01 0.12 -0.46 -0.04 -0.11 7 7 0.00 0.04 0.03 0.00 -0.07 0.08 0.00 -0.08 -0.07 8 5 0.00 0.02 0.02 0.00 0.08 -0.11 0.00 0.11 0.08 7 8 9 A A A Frequencies -- 1196.7081 1203.6127 1203.9443 Red. masses -- 1.1453 1.0608 1.0608 Frc consts -- 0.9664 0.9054 0.9059 IR Inten -- 108.8720 3.5213 3.4832 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 0.00 2 1 -0.02 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 0.01 3 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 4 1 0.55 -0.08 0.16 -0.15 0.59 0.19 0.23 0.35 0.28 5 1 0.54 -0.09 -0.14 0.29 -0.14 -0.07 0.02 0.60 -0.44 6 1 0.55 0.17 -0.03 -0.11 0.01 0.68 -0.26 -0.15 -0.30 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 -0.04 -0.06 0.00 -0.06 0.04 10 11 12 A A A Frequencies -- 1329.6474 1676.2083 1676.2586 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2283 1.7474 1.7474 IR Inten -- 113.7075 27.5622 27.5330 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.09 0.19 -0.28 0.17 -0.09 0.04 0.66 0.33 2 1 0.53 0.21 -0.02 0.10 0.12 0.69 -0.27 -0.11 0.28 3 1 0.53 -0.12 -0.17 0.18 -0.53 0.26 0.22 0.32 -0.37 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 5 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 7 7 -0.11 0.00 0.00 0.00 0.02 -0.06 0.00 -0.06 -0.02 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 -- 2470.3141 2530.1609 2530.4412 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6739 4.2154 4.2163 IR Inten -- 67.2350 231.3557 231.3321 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 -0.23 0.51 -0.19 -0.29 0.62 0.11 0.15 -0.36 5 1 -0.15 -0.32 -0.45 0.19 0.40 0.55 0.11 0.22 0.33 6 1 -0.15 0.55 -0.05 0.00 0.00 -0.01 -0.22 0.78 -0.08 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 -0.01 -0.10 0.00 -0.10 0.01 16 17 18 A A A Frequencies -- 3462.4770 3579.1916 3579.4155 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2544 8.2427 8.2440 IR Inten -- 2.5113 27.9167 27.9298 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.23 0.50 0.16 0.17 -0.41 -0.23 -0.27 0.56 2 1 -0.18 0.55 -0.05 -0.28 0.76 -0.07 -0.03 0.07 -0.02 3 1 -0.18 -0.32 -0.45 0.12 0.17 0.27 0.26 0.41 0.56 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 7 0.04 0.00 0.00 0.00 -0.08 0.01 0.00 -0.01 -0.08 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 -- 24.56507 103.13613 103.13650 X 1.00000 0.00000 0.00000 Y 0.00000 0.67476 0.73804 Z 0.00000 0.73804 -0.67476 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52589 0.83980 0.83980 Rotational constants (GHZ): 73.46777 17.49863 17.49857 Zero-point vibrational energy 183950.1 (Joules/Mol) 43.96512 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.33 909.65 919.35 920.99 1538.15 (Kelvin) 1538.80 1721.79 1731.73 1732.21 1913.06 2411.69 2411.76 3554.23 3640.33 3640.74 4981.73 5149.65 5149.97 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.598 6.044 3.094 Vibration 1 0.672 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.381270D-21 -21.418767 -49.318534 Total V=0 0.642472D+11 10.807854 24.886003 Vib (Bot) 0.968439D-32 -32.013928 -73.714792 Vib (Bot) 1 0.728847D+00 -0.137364 -0.316292 Vib (V=0) 0.163190D+01 0.212694 0.489745 Vib (V=0) 1 0.138387D+01 0.141094 0.324881 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578651D+04 3.762417 8.663285 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000057640 0.000031535 -0.000091763 2 1 0.000069333 -0.000115060 0.000013151 3 1 0.000048588 0.000058390 0.000079335 4 1 -0.000047353 -0.000045949 0.000107485 5 1 -0.000045229 -0.000075082 -0.000100816 6 1 -0.000046199 0.000114060 -0.000004861 7 7 -0.000071284 0.000036635 -0.000001592 8 5 0.000034504 -0.000004529 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115060 RMS 0.000064414 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 --- 0.00269 0.01758 0.01764 0.04247 0.05834 Eigenvalues --- 0.05837 0.08906 0.08908 0.12360 0.14022 Eigenvalues --- 0.14024 0.19812 0.30429 0.50801 0.50813 Eigenvalues --- 0.61176 0.94679 0.94701 Angle between quadratic step and forces= 63.76 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000001 -0.000012 -0.000001 -0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07284 0.00006 0.00000 0.00074 0.00074 -2.07210 Y1 -0.74304 0.00003 0.00000 -0.00089 -0.00089 -0.74393 Z1 1.63575 -0.00009 0.00000 -0.00055 -0.00056 1.63519 X2 -2.07265 0.00007 0.00000 0.00076 0.00076 -2.07189 Y2 1.78825 -0.00012 0.00000 -0.00004 -0.00004 1.78821 Z2 -0.17442 0.00001 0.00000 0.00100 0.00099 -0.17343 X3 -2.07265 0.00005 0.00000 0.00046 0.00046 -2.07219 Y3 -1.04502 0.00006 0.00000 0.00089 0.00090 -1.04412 Z3 -1.46151 0.00008 0.00000 -0.00043 -0.00044 -1.46195 X4 2.34666 -0.00005 0.00000 -0.00060 -0.00060 2.34606 Y4 0.91576 -0.00005 0.00000 -0.00085 -0.00085 0.91491 Z4 -2.01445 0.00011 0.00000 0.00014 0.00013 -2.01432 X5 2.34666 -0.00005 0.00000 -0.00068 -0.00069 2.34598 Y5 1.28671 -0.00008 0.00000 0.00034 0.00033 1.28704 Z5 1.80034 -0.00010 0.00000 -0.00089 -0.00090 1.79944 X6 2.34647 -0.00005 0.00000 -0.00053 -0.00054 2.34593 Y6 -2.20248 0.00011 0.00000 0.00057 0.00057 -2.20191 Z6 0.21411 0.00000 0.00000 0.00088 0.00087 0.21498 X7 -1.38196 -0.00007 0.00000 0.00027 0.00027 -1.38169 Y7 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 Z7 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00005 X8 1.77030 0.00003 0.00000 -0.00039 -0.00040 1.76990 Y8 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 Z8 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-2.034914D-07 Optimization completed. -- Stationary point found. 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ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 19:49:01 2012.