Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\js3311\Desktop\Inorg computational\First Assignment\NH3BH3 Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.64089 0.82653 0.00448 H -2.64082 -0.92956 -1.00938 H -2.64084 -0.92954 1.01837 H -0.30283 -1.29478 0.00452 H -0.30287 0.13123 -0.8188 H -0.30289 0.13124 0.82781 B -2.33596 -0.34418 0.00449 N -0.66825 -0.34412 0.00451 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 -2.640891 0.826529 0.004481 2 1 0 -2.640819 -0.929555 -1.009381 3 1 0 -2.640838 -0.929542 1.018365 4 1 0 -0.302833 -1.294777 0.004519 5 1 0 -0.302872 0.131225 -0.818799 6 1 0 -0.302888 0.131239 0.827811 7 5 0 -2.335960 -0.344177 0.004491 8 7 0 -0.668249 -0.344116 0.004507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027744 2.027746 0.000000 4 H 3.156969 2.574405 2.574402 0.000000 5 H 2.574407 2.574407 3.156974 1.646613 0.000000 6 H 2.574404 3.156973 2.574408 1.646612 1.646610 7 B 1.209767 1.209770 1.209770 2.244381 2.244384 8 N 2.293845 2.293848 2.293848 1.018472 1.018471 6 7 8 6 H 0.000000 7 B 2.244384 0.000000 8 N 1.018470 1.667711 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 73.4939600 17.5068222 17.5068214 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427127728 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246891064 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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= 5.36D-04 7.78D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.20D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418944 -0.021357 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418944 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338532 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338532 7 B 3.582082 0.182973 8 N 0.182973 6.475573 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035463 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 APT charges: 1 1 H -0.235327 2 H -0.235330 3 H -0.235330 4 H 0.180650 5 H 0.180649 6 H 0.180649 7 B 0.527373 8 N -0.363334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178614 8 N 0.178614 Electronic spatial extent (au): = 262.9837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5647 Y= 0.0002 Z= 0.0001 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6824 YY= -15.5737 ZZ= -15.5736 XY= -1.9153 XZ= 0.0250 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7392 YY= 5.3695 ZZ= 5.3697 XY= -1.9153 XZ= 0.0250 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.7011 YYY= 14.4881 ZZZ= -0.2101 XYY= 30.5586 XXY= 10.9039 XXZ= -0.1424 XZZ= 29.8994 YZZ= 6.9513 YYZ= -0.0700 XYZ= -0.0086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -459.8484 YYYY= -43.1619 ZZZZ= -34.2866 XXXY= -40.8526 XXXZ= 0.5336 YYYX= -29.6552 YYYZ= 0.0651 ZZZX= 0.4030 ZZZY= 0.0938 XXYY= -80.4505 XXZZ= -76.6983 YYZZ= -14.3686 XXYZ= 0.0491 YYXZ= 0.1373 ZZXY= -11.7339 N-N= 4.044271277281D+01 E-N=-2.729731606156D+02 KE= 8.236808815984D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 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 --- -3.2121 -2.7006 -0.0011 -0.0005 0.0008 3.6891 Low frequencies --- 263.3411 632.9623 638.4431 Diagonal vibrational polarizability: 5.0236496 2.5457293 2.5456305 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 -- 263.3411 632.9623 638.4431 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0115 3.5501 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 0.29 -0.03 0.00 0.46 0.11 0.00 2 1 0.00 -0.32 0.18 0.29 0.02 0.03 -0.24 0.14 -0.02 3 1 0.00 0.32 0.18 0.29 0.02 -0.03 -0.22 0.14 0.02 4 1 0.00 0.00 -0.45 -0.36 0.00 0.00 0.59 0.17 0.00 5 1 0.00 0.39 0.22 -0.36 0.00 0.00 -0.28 0.20 0.02 6 1 0.00 -0.39 0.22 -0.36 0.00 0.00 -0.30 0.20 -0.01 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 638.4959 1069.1628 1069.1756 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5468 40.5063 40.5107 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.15 0.63 0.04 0.00 -0.01 0.00 0.17 2 1 -0.39 -0.02 0.12 -0.33 0.13 -0.05 -0.54 -0.06 0.07 3 1 0.40 0.02 0.12 -0.30 0.14 0.06 0.55 0.05 0.07 4 1 -0.01 0.00 0.21 -0.45 -0.07 0.00 0.01 0.00 -0.13 5 1 0.51 0.01 0.18 0.22 -0.11 -0.03 -0.39 -0.02 -0.08 6 1 -0.50 -0.02 0.18 0.23 -0.11 0.02 0.38 0.03 -0.08 7 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 8 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 1196.1911 1203.5461 1203.5501 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9560 3.4676 3.4689 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.17 0.00 0.01 0.00 0.75 -0.28 -0.13 0.02 2 1 0.55 -0.09 -0.15 0.24 -0.40 0.10 0.15 0.52 -0.38 3 1 0.55 -0.09 0.15 -0.25 0.37 0.08 0.13 0.54 0.39 4 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 5 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.8284 1676.0340 1676.0381 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6266 27.5634 27.5658 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 0.02 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 4 1 0.53 0.21 0.00 -0.29 -0.15 -0.05 -0.02 -0.01 0.75 5 1 0.53 -0.11 0.18 0.16 0.50 0.38 -0.24 0.42 0.10 6 1 0.53 -0.11 -0.18 0.13 0.55 -0.39 0.26 -0.35 0.05 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 2471.9719 2532.0570 2532.0943 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2219 IR Inten -- 67.2012 231.2497 231.2388 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 0.00 0.00 -0.01 -0.01 -0.22 0.78 0.00 2 1 -0.15 -0.28 -0.48 0.19 0.34 0.58 0.11 0.19 0.35 3 1 -0.15 -0.28 0.48 -0.19 -0.35 0.59 0.11 0.18 -0.34 4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -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 -- 3464.0971 3581.1226 3581.1490 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2518 8.2519 IR Inten -- 2.5107 27.9526 27.9533 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.18 0.55 0.00 -0.28 0.76 0.00 -0.03 0.08 -0.02 5 1 -0.18 -0.27 0.47 0.17 0.21 -0.40 -0.23 -0.32 0.53 6 1 -0.18 -0.27 -0.47 0.12 0.14 0.28 0.26 0.35 0.60 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.08 0.01 0.00 -0.01 -0.08 ------------------- - 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 -- 24.55632 103.08788 103.08789 X 1.00000 -0.00003 -0.00003 Y 0.00004 0.88693 0.46190 Z 0.00001 -0.46190 0.88693 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49396 17.50682 17.50682 Zero-point vibrational energy 183975.3 (Joules/Mol) 43.97114 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.89 910.69 918.58 918.65 1538.28 (Kelvin) 1538.30 1721.05 1731.63 1731.64 1911.89 2411.44 2411.44 3556.61 3643.06 3643.11 4984.06 5152.43 5152.47 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.378998D-21 -21.421364 -49.324512 Total V=0 0.645161D+11 10.809668 24.890180 Vib (Bot) 0.963291D-32 -32.016243 -73.720123 Vib (Bot) 1 0.736349D+00 -0.132916 -0.306051 Vib (V=0) 0.163979D+01 0.214789 0.494570 Vib (V=0) 1 0.139006D+01 0.143034 0.329348 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662638 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000274 0.000001079 -0.000000028 2 1 -0.000000468 -0.000000089 -0.000000482 3 1 -0.000000464 -0.000000071 0.000000429 4 1 -0.000002325 0.000000258 -0.000000043 5 1 -0.000001739 0.000000255 -0.000000719 6 1 -0.000001520 0.000000606 0.000001283 7 5 0.000002484 -0.000000410 0.000000101 8 7 0.000004307 -0.000001627 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004307 RMS 0.000001344 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 --- 0.00264 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12354 0.14021 Eigenvalues --- 0.14021 0.19816 0.30461 0.50868 0.50869 Eigenvalues --- 0.61219 0.94784 0.94785 Angle between quadratic step and forces= 47.15 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.99056 0.00000 0.00000 0.00001 0.00001 -4.99055 Y1 1.56191 0.00000 0.00000 0.00000 0.00000 1.56191 Z1 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 X2 -4.99042 0.00000 0.00000 0.00000 0.00001 -4.99042 Y2 -1.75660 0.00000 0.00000 0.00000 0.00000 -1.75661 Z2 -1.90745 0.00000 0.00000 0.00000 0.00000 -1.90745 X3 -4.99046 0.00000 0.00000 0.00000 0.00001 -4.99045 Y3 -1.75658 0.00000 0.00000 0.00000 0.00000 -1.75658 Z3 1.92443 0.00000 0.00000 0.00000 0.00000 1.92443 X4 -0.57227 0.00000 0.00000 -0.00002 -0.00002 -0.57229 Y4 -2.44677 0.00000 0.00000 -0.00001 -0.00001 -2.44678 Z4 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 X5 -0.57235 0.00000 0.00000 -0.00003 -0.00002 -0.57237 Y5 0.24798 0.00000 0.00000 0.00001 0.00001 0.24799 Z5 -1.54731 0.00000 0.00000 -0.00001 -0.00001 -1.54731 X6 -0.57238 0.00000 0.00000 -0.00003 -0.00002 -0.57240 Y6 0.24801 0.00000 0.00000 0.00000 0.00000 0.24801 Z6 1.56434 0.00000 0.00000 0.00001 0.00001 1.56435 X7 -4.41432 0.00000 0.00000 0.00002 0.00002 -4.41430 Y7 -0.65040 0.00000 0.00000 0.00000 0.00000 -0.65040 Z7 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 X8 -1.26281 0.00000 0.00000 0.00001 0.00001 -1.26280 Y8 -0.65028 0.00000 0.00000 0.00000 0.00000 -0.65029 Z8 0.00852 0.00000 0.00000 0.00000 0.00000 0.00852 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.151107D-10 Optimization completed. -- Stationary point found. 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 09:10:39 2014.