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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 22-Feb-2013 ****************************************** %chk=H:\3rdyearlab\juliusguth_nh3bh3freq.chk ----------------------------------------- # 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; ----------------- juliusguth_nh3bh3 ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.09684 -0.80382 -0.50753 H 1.09691 0.84142 -0.44234 H 1.09696 -0.03767 0.94984 H -1.2413 0.99043 0.62445 H -1.24141 0.04561 -1.16993 H -1.2414 -1.036 0.54547 N 0.73136 0. -0.00001 B -0.93723 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 1.096842 -0.803818 -0.507525 2 1 0 1.096912 0.841416 -0.442342 3 1 0 1.096957 -0.037666 0.949842 4 1 0 -1.241303 0.990433 0.624447 5 1 0 -1.241410 0.045605 -1.169925 6 1 0 -1.241398 -1.035997 0.545471 7 7 0 0.731362 0.000000 -0.000009 8 5 0 -0.937226 0.000005 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646525 0.000000 3 H 1.646483 1.646500 0.000000 4 H 3.157154 2.574392 2.574943 0.000000 5 H 2.574435 2.574964 3.157262 2.027923 0.000000 6 H 2.574893 3.157237 2.574507 2.027968 2.027917 7 N 1.018465 1.018463 1.018477 2.293973 2.294038 8 B 2.245254 2.245300 2.245325 1.209678 1.209701 6 7 8 6 H 0.000000 7 N 2.294040 0.000000 8 B 1.209685 1.668588 0.000000 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 1.096842 0.802608 0.509436 2 1 0 1.096912 -0.842466 0.440339 3 1 0 1.096957 0.039925 -0.949750 4 1 0 -1.241303 -0.988945 -0.626801 5 1 0 -1.241410 -0.048388 1.169813 6 1 0 -1.241398 1.037292 -0.543005 7 7 0 0.731362 0.000000 0.000009 8 5 0 -0.937226 -0.000005 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4894781 17.4947531 17.4946279 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 40.4353626308 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246900863 A.U. after 11 cycles Convg = 0.6305D-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 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.85D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.10D-07. 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. ********************************************************************** 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 -- -14.41332 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76080 1.76082 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44762 2.69185 2.69188 Alpha virt. eigenvalues -- 2.72485 2.90675 2.90678 3.04093 3.16381 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418987 -0.021360 -0.021364 0.003400 -0.001440 -0.001433 2 H -0.021360 0.418982 -0.021364 -0.001438 -0.001434 0.003399 3 H -0.021364 -0.021364 0.418993 -0.001434 0.003399 -0.001440 4 H 0.003400 -0.001438 -0.001434 0.766681 -0.020044 -0.020041 5 H -0.001440 -0.001434 0.003399 -0.020044 0.766696 -0.020049 6 H -0.001433 0.003399 -0.001440 -0.020041 -0.020049 0.766679 7 N 0.338503 0.338507 0.338504 -0.027565 -0.027557 -0.027558 8 B -0.017512 -0.017509 -0.017508 0.417388 0.417382 0.417387 7 8 1 H 0.338503 -0.017512 2 H 0.338507 -0.017509 3 H 0.338504 -0.017508 4 H -0.027565 0.417388 5 H -0.027557 0.417382 6 H -0.027558 0.417387 7 N 6.476232 0.182675 8 B 0.182675 3.581761 Mulliken atomic charges: 1 1 H 0.302219 2 H 0.302218 3 H 0.302213 4 H -0.116947 5 H -0.116954 6 H -0.116944 7 N -0.591743 8 B 0.035937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314907 8 B -0.314907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180555 2 H 0.180558 3 H 0.180543 4 H -0.235328 5 H -0.235338 6 H -0.235336 7 N -0.363592 8 B 0.527937 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 0.178065 8 B -0.178065 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5623 Y= 0.0001 Z= 0.0000 Tot= 5.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1046 YY= -15.5735 ZZ= -15.5738 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3540 YY= 0.1771 ZZ= 0.1768 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3859 YYY= -0.1986 ZZZ= -1.5779 XYY= 8.1055 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1055 YZZ= 0.1989 YYZ= 1.5781 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7173 YYYY= -34.2844 ZZZZ= -34.2842 XXXY= -0.0002 XXXZ= -0.0003 YYYX= -0.0993 YYYZ= 0.0000 ZZZX= -0.7774 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7774 ZZXY= 0.0993 N-N= 4.043536263083D+01 E-N=-2.729588919620D+02 KE= 8.236781256788D+01 Exact polarizability: 22.949 0.000 24.103 -0.001 0.000 24.102 Approx polarizability: 26.336 -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 --- -0.0012 -0.0010 -0.0009 3.5300 15.6870 20.3924 Low frequencies --- 263.3630 631.3094 638.1307 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 -- 263.3589 631.3093 638.1306 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0412 1.1744 0.2508 IR Inten -- 0.0000 14.1194 3.5705 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.24 0.38 0.35 0.00 0.00 -0.12 0.14 -0.16 2 1 0.00 -0.21 -0.40 0.36 0.00 0.00 0.56 0.12 -0.14 3 1 0.00 0.45 0.02 0.37 0.00 0.01 -0.44 0.15 -0.12 4 1 0.00 -0.19 0.31 -0.29 -0.03 -0.01 -0.09 0.10 -0.12 5 1 0.00 0.36 0.01 -0.28 0.00 0.04 -0.34 0.11 -0.08 6 1 0.00 -0.17 -0.32 -0.29 0.03 -0.01 0.43 0.07 -0.09 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 -- 638.9146 1068.6134 1069.0467 Red. masses -- 1.0453 1.3343 1.3343 Frc consts -- 0.2514 0.8977 0.8984 IR Inten -- 3.5671 40.5209 40.5182 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 -0.12 -0.13 0.25 -0.09 0.07 0.37 -0.01 -0.09 2 1 -0.18 -0.14 -0.15 -0.45 -0.07 0.02 0.04 -0.05 -0.12 3 1 -0.39 -0.15 -0.12 0.19 -0.12 0.02 -0.40 -0.05 -0.06 4 1 0.45 -0.07 -0.08 -0.36 0.09 -0.11 -0.52 -0.02 0.10 5 1 -0.31 -0.11 -0.08 -0.27 0.15 -0.01 0.57 0.07 0.04 6 1 -0.14 -0.10 -0.11 0.63 0.04 -0.01 -0.05 0.08 0.15 7 7 0.00 0.03 0.03 0.00 0.10 -0.04 0.00 0.04 0.10 8 5 0.00 0.02 0.02 0.00 -0.12 0.05 0.00 -0.05 -0.12 7 8 9 A A A Frequencies -- 1196.1873 1203.2871 1203.5340 Red. masses -- 1.1449 1.0607 1.0610 Frc consts -- 0.9652 0.9049 0.9055 IR Inten -- 108.8834 3.5071 3.6633 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 -0.01 2 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 3 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 4 1 0.55 -0.17 -0.06 0.27 -0.20 0.08 -0.09 -0.36 0.64 5 1 0.53 -0.02 0.17 -0.20 0.55 -0.07 -0.23 -0.51 -0.12 6 1 0.55 0.17 -0.06 -0.09 0.30 0.66 0.25 0.21 0.13 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 -0.05 0.00 0.05 -0.05 10 11 12 A A A Frequencies -- 1329.2927 1676.2723 1676.4025 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2277 1.7475 1.7477 IR Inten -- 113.6734 27.5560 27.5280 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.18 -0.11 0.19 -0.38 0.41 0.21 0.18 -0.49 2 1 0.53 0.19 -0.10 0.08 0.37 0.61 -0.27 -0.02 0.26 3 1 0.53 -0.01 0.21 -0.28 0.17 -0.14 0.06 0.73 0.06 4 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 7 7 -0.11 0.00 0.00 0.00 -0.01 -0.06 0.00 -0.06 0.01 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 -- 2472.4211 2532.7948 2532.9052 Red. masses -- 1.0218 1.1176 1.1177 Frc consts -- 3.6800 4.2243 4.2247 IR Inten -- 67.0758 231.1162 231.1791 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.15 -0.47 -0.30 0.07 0.22 0.12 0.20 0.62 0.40 5 1 -0.15 -0.02 0.56 -0.21 -0.03 0.77 -0.04 -0.02 0.15 6 1 -0.15 0.49 -0.26 0.14 -0.46 0.23 -0.16 0.52 -0.28 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 0.02 -0.10 0.00 -0.10 -0.02 16 17 18 A A A Frequencies -- 3464.0633 3580.9062 3581.0484 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2506 8.2515 IR Inten -- 2.5178 27.8929 27.9016 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.46 -0.29 0.14 0.32 0.19 0.25 0.56 0.36 2 1 -0.18 0.49 -0.25 0.14 -0.35 0.17 -0.24 0.58 -0.31 3 1 -0.18 -0.02 0.55 -0.28 -0.03 0.76 0.00 -0.02 0.01 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 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.04 0.00 0.00 0.00 0.00 -0.08 0.00 -0.08 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 -- 24.55782 103.15900 103.15974 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52693 0.83961 0.83961 Rotational constants (GHZ): 73.48948 17.49475 17.49463 Zero-point vibrational energy 183976.6 (Joules/Mol) 43.97147 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.91 908.31 918.13 919.25 1537.49 (Kelvin) 1538.12 1721.04 1731.26 1731.61 1912.55 2411.78 2411.97 3557.26 3644.12 3644.28 4984.01 5152.12 5152.32 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.046571 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= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.018 59.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.607 6.056 3.115 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379199D-21 -21.421133 -49.323981 Total V=0 0.645858D+11 10.810137 24.891261 Vib (Bot) 0.963105D-32 -32.016326 -73.720315 Vib (Bot) 1 0.736293D+00 -0.132950 -0.306128 Vib (V=0) 0.164038D+01 0.214944 0.494927 Vib (V=0) 1 0.139002D+01 0.143019 0.329315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578695D+04 3.762450 8.663361 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019947 -0.000008084 -0.000007875 2 1 -0.000028946 0.000005211 -0.000015642 3 1 -0.000044896 0.000003189 0.000003192 4 1 -0.000049841 0.000014073 0.000015350 5 1 -0.000034539 0.000006323 -0.000007498 6 1 -0.000037732 -0.000009558 0.000011818 7 7 -0.000038304 -0.000004786 0.000023076 8 5 0.000254206 -0.000006368 -0.000022421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254206 RMS 0.000056539 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 --- 0.00265 0.01753 0.01757 0.04243 0.05831 Eigenvalues --- 0.05833 0.08902 0.08903 0.12353 0.14022 Eigenvalues --- 0.14026 0.19803 0.30421 0.50895 0.50904 Eigenvalues --- 0.61214 0.94762 0.94775 Angle between quadratic step and forces= 63.13 degrees. Linear search not attempted -- first point. TrRot= 0.000141 -0.000009 -0.000017 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07273 -0.00002 0.00000 -0.00046 -0.00032 2.07241 Y1 -1.51900 -0.00001 0.00000 -0.00077 -0.00079 -1.51978 Z1 -0.95908 -0.00001 0.00000 0.00099 0.00097 -0.95811 X2 2.07286 -0.00003 0.00000 -0.00065 -0.00050 2.07236 Y2 1.59005 0.00001 0.00000 -0.00051 -0.00053 1.58952 Z2 -0.83591 -0.00002 0.00000 -0.00124 -0.00126 -0.83716 X3 2.07295 -0.00004 0.00000 -0.00097 -0.00083 2.07212 Y3 -0.07118 0.00000 0.00000 0.00126 0.00125 -0.06993 Z3 1.79494 0.00000 0.00000 0.00023 0.00022 1.79516 X4 -2.34572 -0.00005 0.00000 -0.00005 0.00009 -2.34563 Y4 1.87165 0.00001 0.00000 -0.00075 -0.00075 1.87090 Z4 1.18003 0.00002 0.00000 0.00087 0.00085 1.18089 X5 -2.34592 -0.00003 0.00000 -0.00007 0.00007 -2.34586 Y5 0.08618 0.00001 0.00000 0.00113 0.00112 0.08730 Z5 -2.21084 -0.00001 0.00000 0.00023 0.00021 -2.21063 X6 -2.34590 -0.00004 0.00000 0.00007 0.00021 -2.34570 Y6 -1.95775 -0.00001 0.00000 -0.00025 -0.00025 -1.95800 Z6 1.03079 0.00001 0.00000 -0.00084 -0.00086 1.02993 X7 1.38207 -0.00004 0.00000 -0.00027 -0.00013 1.38194 Y7 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00005 Z7 -0.00002 0.00002 0.00000 -0.00004 -0.00006 -0.00007 X8 -1.77110 0.00025 0.00000 0.00127 0.00141 -1.76969 Y8 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 Z8 0.00004 -0.00002 0.00000 -0.00006 -0.00007 -0.00004 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-2.141505D-07 Optimization completed. -- Stationary point found. 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 17:45:12 2013.