Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72676/Gau-25168.inp -scrdir=/home/scan-user-1/run/72676/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25169. 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. 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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: EM64L-G09RevC.01 23-Sep-2011 24-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3897987.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- ammonia borane freq ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24167 0.3603 -1.11421 H -1.24174 -1.14507 0.24504 H -1.24182 0.78475 0.8691 H 1.09674 -0.29251 0.90466 H 1.09683 -0.63716 -0.70563 H 1.09677 0.92971 -0.19895 N 0.73127 0. 0. B -0.9368 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 -1.241668 0.360301 -1.114209 2 1 0 -1.241737 -1.145071 0.245042 3 1 0 -1.241823 0.784754 0.869095 4 1 0 1.096745 -0.292508 0.904659 5 1 0 1.096833 -0.637165 -0.705628 6 1 0 1.096773 0.929711 -0.198950 7 7 0 0.731268 -0.000001 0.000003 8 5 0 -0.936799 -0.000003 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028228 0.000000 3 H 2.028215 2.028218 0.000000 4 H 3.157557 2.574967 2.575006 0.000000 5 H 2.574969 2.575005 3.157676 1.646759 0.000000 6 H 2.574924 3.157606 2.575026 1.646746 1.646761 7 N 2.294289 2.294336 2.294395 1.018596 1.018592 8 B 1.210047 1.210048 1.210050 2.244834 2.244891 6 7 8 6 H 0.000000 7 N 1.018597 0.000000 8 B 2.244852 1.668067 0.000000 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 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.114526 -0.360413 1.241351 2 1 0 -0.246047 1.143764 1.242743 3 1 0 -0.868405 -0.786608 1.241133 4 1 0 -0.904917 0.292677 -1.096487 5 1 0 0.705067 0.638748 -1.096272 6 1 0 0.199766 -0.928571 -1.097589 7 7 0 -0.000003 0.000643 -0.731267 8 5 0 0.000006 -0.000820 0.936799 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4680940 17.4993448 17.4993377 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350594432 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=2651274. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246895851 A.U. after 11 cycles Convg = 0.4450D-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= 5.36D-04 5.96D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 2.90D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.36D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. Inverted reduced A of dimension 125 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27030 2.29435 Alpha virt. eigenvalues -- 2.44307 2.44312 2.44797 2.69150 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90643 2.90644 3.04018 3.16341 Alpha virt. eigenvalues -- 3.21875 3.21876 3.40166 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766720 -0.020034 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020034 0.766707 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020040 0.766701 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418959 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418965 7 N -0.027551 -0.027548 -0.027541 0.338484 0.338490 0.338487 8 B 0.417342 0.417344 0.417344 -0.017536 -0.017532 -0.017535 7 8 1 H -0.027551 0.417342 2 H -0.027548 0.417344 3 H -0.027541 0.417344 4 H 0.338484 -0.017536 5 H 0.338490 -0.017532 6 H 0.338487 -0.017535 7 N 6.475917 0.182847 8 B 0.182847 3.582107 Mulliken atomic charges: 1 1 H -0.116961 2 H -0.116952 3 H -0.116947 4 H 0.302273 5 H 0.302276 6 H 0.302275 7 N -0.591585 8 B 0.035620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315240 8 B -0.315240 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235388 2 H -0.235423 3 H -0.235368 4 H 0.180595 5 H 0.180604 6 H 0.180597 7 N -0.363357 8 B 0.527740 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 0.178439 8 B -0.178439 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0048 Z= -5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1084 XY= 0.0001 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1778 ZZ= -0.3555 XY= 0.0001 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9449 YYY= -1.2601 ZZZ= -18.3935 XYY= 0.9442 XXY= 1.2884 XXZ= -8.1076 XZZ= 0.0001 YZZ= 0.0020 YYZ= -8.1099 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2986 ZZZZ= -106.7225 XXXY= -0.0003 XXXZ= 0.4652 YYYX= 0.0014 YYYZ= 0.6632 ZZZX= -0.0004 ZZZY= 0.0316 XXYY= -11.4311 XXZZ= -23.5245 YYZZ= -23.5222 XXYZ= -0.6207 YYXZ= -0.4654 ZZXY= -0.0005 N-N= 4.043505944320D+01 E-N=-2.729566889645D+02 KE= 8.236640804958D+01 Exact polarizability: 24.112 -0.001 24.112 -0.001 0.001 22.954 Approx polarizability: 31.244 0.000 31.244 -0.001 0.004 26.342 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 --- -0.0016 -0.0008 -0.0002 16.8452 22.0671 38.7327 Low frequencies --- 266.2390 632.2675 638.6931 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 -- 266.2384 632.2672 638.6931 Red. masses -- 1.0078 4.9955 1.0452 Frc consts -- 0.0421 1.1766 0.2512 IR Inten -- 0.0000 14.0135 3.5559 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.35 0.00 -0.03 0.01 -0.28 0.10 0.11 -0.25 2 1 0.36 0.08 0.00 0.01 -0.03 -0.30 0.12 0.08 -0.21 3 1 -0.24 0.27 0.00 0.02 0.03 -0.28 0.09 0.07 0.46 4 1 -0.14 -0.43 0.00 0.00 0.01 0.37 0.15 0.14 -0.32 5 1 -0.30 0.33 0.00 0.00 0.01 0.37 0.14 0.11 0.58 6 1 0.44 0.09 0.00 0.00 0.00 0.34 0.17 0.12 -0.27 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.04 -0.03 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.02 -0.02 0.00 4 5 6 A A A Frequencies -- 640.1957 1069.1740 1069.8451 Red. masses -- 1.0453 1.3344 1.3345 Frc consts -- 0.2524 0.8988 0.9000 IR Inten -- 3.5314 40.4801 40.5390 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.11 -0.39 0.06 0.14 -0.25 -0.01 0.08 0.58 2 1 0.09 -0.08 0.41 0.13 0.05 -0.37 -0.10 0.01 -0.51 3 1 0.10 -0.12 -0.03 0.02 0.04 0.63 -0.12 0.12 -0.07 4 1 0.10 -0.16 -0.49 -0.06 -0.10 0.18 0.04 -0.07 -0.41 5 1 0.14 -0.16 -0.03 -0.04 -0.06 -0.44 0.09 -0.09 0.05 6 1 0.13 -0.13 0.52 -0.09 -0.06 0.26 0.09 -0.04 0.36 7 7 -0.03 0.04 0.00 0.07 0.08 0.00 -0.08 0.07 0.00 8 5 -0.02 0.02 0.00 -0.09 -0.10 0.00 0.10 -0.09 0.00 7 8 9 A A A Frequencies -- 1196.5233 1203.7609 1203.9597 Red. masses -- 1.1451 1.0607 1.0611 Frc consts -- 0.9659 0.9056 0.9062 IR Inten -- 108.9839 3.4777 3.6348 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.04 0.54 0.26 0.54 -0.18 0.04 0.47 0.24 2 1 0.01 -0.18 0.55 -0.07 -0.15 0.27 0.73 0.13 0.06 3 1 0.12 0.13 0.55 -0.51 0.48 -0.11 0.10 -0.29 -0.24 4 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.02 5 1 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 6 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.02 -0.07 0.00 -0.07 -0.02 0.00 10 11 12 A A A Frequencies -- 1329.3215 1676.1331 1676.2144 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2277 1.7471 1.7475 IR Inten -- 113.4958 27.5298 27.5811 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 4 1 -0.20 0.06 0.53 0.25 0.69 -0.06 0.09 -0.20 -0.28 5 1 0.16 0.14 0.53 -0.42 0.30 -0.21 -0.30 0.48 0.19 6 1 0.04 -0.21 0.53 0.25 -0.09 0.27 -0.69 -0.19 0.09 7 7 0.00 0.00 -0.11 -0.01 -0.06 0.00 0.06 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3540 2530.2386 2530.3736 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2157 4.2161 IR Inten -- 67.2258 231.3200 231.4186 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.17 0.15 0.57 -0.20 0.17 -0.47 0.14 -0.14 2 1 -0.12 0.54 0.15 -0.04 0.12 0.03 -0.16 0.76 0.21 3 1 -0.41 -0.37 0.15 0.54 0.50 -0.20 0.21 0.18 -0.08 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 -0.04 0.00 0.04 -0.10 0.00 16 17 18 A A A Frequencies -- 3462.5148 3579.4020 3579.4934 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2438 8.2443 IR Inten -- 2.5125 27.9263 27.9286 Atom AN X Y Z X Y Z X Y Z 1 1 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 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.52 -0.17 0.18 0.50 -0.17 0.20 0.53 -0.16 0.21 5 1 -0.41 -0.37 0.18 0.55 0.50 -0.28 -0.14 -0.11 0.07 6 1 -0.12 0.54 0.18 -0.06 0.21 0.08 0.15 -0.72 -0.27 7 7 0.00 0.00 -0.04 -0.07 -0.04 0.00 -0.04 0.07 0.00 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 -- 24.56497 103.13193 103.13197 X 0.00000 0.00000 1.00000 Y -0.00088 1.00000 0.00000 Z 1.00000 0.00088 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83984 0.83983 Rotational constants (GHZ): 73.46809 17.49934 17.49934 Zero-point vibrational energy 183954.0 (Joules/Mol) 43.96605 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.06 909.69 918.94 921.10 1538.30 (Kelvin) 1539.27 1721.53 1731.94 1732.23 1912.59 2411.58 2411.70 3554.28 3640.44 3640.64 4981.78 5149.95 5150.09 Zero-point correction= 0.070064 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046568 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.005 59.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.043 3.091 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.380313D-21 -21.419859 -49.321047 Total V=0 0.641866D+11 10.807445 24.885061 Vib (Bot) 0.966051D-32 -32.015000 -73.717261 Vib (Bot) 1 0.727280D+00 -0.138298 -0.318443 Vib (V=0) 0.163043D+01 0.212303 0.488847 Vib (V=0) 1 0.138257D+01 0.140688 0.323947 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578626D+04 3.762398 8.663241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000027094 -0.000042872 0.000108183 2 1 0.000040415 0.000108694 -0.000023977 3 1 0.000045556 -0.000078529 -0.000086603 4 1 -0.000044038 0.000037314 -0.000093808 5 1 -0.000054210 0.000064639 0.000069129 6 1 -0.000049802 -0.000091949 0.000017416 7 7 0.000044823 -0.000003558 0.000020394 8 5 -0.000009838 0.000006262 -0.000010734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108694 RMS 0.000058450 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 --- 0.00270 0.01756 0.01764 0.04247 0.05834 Eigenvalues --- 0.05837 0.08907 0.08911 0.12358 0.14019 Eigenvalues --- 0.14027 0.19805 0.30428 0.50806 0.50808 Eigenvalues --- 0.61173 0.94698 0.94707 Angle between quadratic step and forces= 45.23 degrees. Linear search not attempted -- first point. TrRot= 0.000009 0.000004 0.000006 -0.000001 -0.000006 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34641 0.00003 0.00000 0.00031 0.00033 -2.34608 Y1 0.68087 -0.00004 0.00000 -0.00012 -0.00011 0.68076 Z1 -2.10555 0.00011 0.00000 0.00048 0.00048 -2.10507 X2 -2.34654 0.00004 0.00000 0.00054 0.00054 -2.34600 Y2 -2.16387 0.00011 0.00000 0.00047 0.00048 -2.16339 Z2 0.46306 -0.00002 0.00000 -0.00030 -0.00030 0.46276 X3 -2.34670 0.00005 0.00000 0.00062 0.00062 -2.34608 Y3 1.48297 -0.00008 0.00000 -0.00043 -0.00042 1.48255 Z3 1.64235 -0.00009 0.00000 -0.00031 -0.00032 1.64204 X4 2.07255 -0.00004 0.00000 -0.00049 -0.00049 2.07206 Y4 -0.55276 0.00004 0.00000 0.00020 0.00020 -0.55256 Z4 1.70956 -0.00009 0.00000 -0.00008 -0.00006 1.70950 X5 2.07271 -0.00005 0.00000 -0.00067 -0.00065 2.07206 Y5 -1.20407 0.00006 0.00000 0.00001 0.00001 -1.20406 Z5 -1.33344 0.00007 0.00000 0.00022 0.00023 -1.33321 X6 2.07260 -0.00005 0.00000 -0.00054 -0.00053 2.07207 Y6 1.75690 -0.00009 0.00000 -0.00020 -0.00019 1.75670 Z6 -0.37596 0.00002 0.00000 -0.00007 -0.00005 -0.37601 X7 1.38190 0.00004 0.00000 -0.00030 -0.00029 1.38161 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00002 0.00000 0.00007 0.00008 0.00008 X8 -1.77029 -0.00001 0.00000 0.00045 0.00046 -1.76983 Y8 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 Z8 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 -0.00007 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.750230D-07 Optimization completed. -- Stationary point found. 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YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 1 minutes 4.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 24 17:20:42 2013.