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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 19-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ja2010\Documents\3rdyearlab\NH3BH3_FREQ_2.chk ------------------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ------------------------------------------------------------ 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=-5,75=-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=1/1,2,10; 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; ------------- NH3BH3_FREQ_2 ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.73086 0.00001 0.00002 B 0.93693 -0.00001 -0.00002 H -1.09778 0.03118 -0.94977 H -1.0976 0.80703 0.50188 H -1.09776 -0.83809 0.44794 H 1.2416 -0.03813 1.16989 H 1.24132 -0.99419 -0.61795 H 1.24159 1.0322 -0.55197 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 7 0 -0.730855 0.000009 0.000015 2 5 0 0.936925 -0.000014 -0.000024 3 1 0 -1.097784 0.031182 -0.949765 4 1 0 -1.097601 0.807031 0.501875 5 1 0 -1.097762 -0.838088 0.447935 6 1 0 1.241597 -0.038134 1.169891 7 1 0 1.241320 -0.994190 -0.617948 8 1 0 1.241589 1.032204 -0.551973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.667780 0.000000 3 H 1.018671 2.245667 0.000000 4 H 1.018651 2.245556 1.645965 0.000000 5 H 1.018656 2.245659 1.645963 1.646003 0.000000 6 H 2.293607 1.209537 3.157602 2.575344 2.575606 7 H 2.293422 1.209493 2.575441 3.157365 2.575224 8 H 2.293611 1.209521 2.575451 2.575482 3.157589 6 7 8 6 H 0.000000 7 H 2.027415 0.000000 8 H 2.027422 2.027468 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 7 0 -0.730855 0.000009 0.000015 2 5 0 0.936925 -0.000014 -0.000024 3 1 0 -1.097784 0.028905 -0.949837 4 1 0 -1.097601 0.808232 0.499939 5 1 0 -1.097762 -0.837012 0.449943 6 1 0 1.241597 -0.035329 1.169979 7 1 0 1.241320 -0.995668 -0.615563 8 1 0 1.241589 1.030878 -0.554446 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5300235 17.5021300 17.5019961 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 40.4401898453 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. 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=2764934. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246882657 A.U. after 11 cycles Convg = 0.4036D-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 1.18D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.02D-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= 5.46D-10 5.89D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. Inverted reduced A of dimension 126 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 -- -14.41345 -6.67447 -0.94744 -0.54769 -0.54767 Alpha occ. eigenvalues -- -0.50396 -0.34689 -0.26703 -0.26702 Alpha virt. eigenvalues -- 0.02809 0.10575 0.10576 0.18577 0.22075 Alpha virt. eigenvalues -- 0.22076 0.24978 0.45489 0.45489 0.47868 Alpha virt. eigenvalues -- 0.65293 0.65296 0.66883 0.78912 0.80130 Alpha virt. eigenvalues -- 0.80131 0.88711 0.95676 0.95679 0.99979 Alpha virt. eigenvalues -- 1.18509 1.18513 1.44163 1.54877 1.54882 Alpha virt. eigenvalues -- 1.66093 1.76123 1.76125 2.00567 2.08660 Alpha virt. eigenvalues -- 2.18144 2.18145 2.26987 2.26992 2.29428 Alpha virt. eigenvalues -- 2.44311 2.44319 2.44821 2.69213 2.69217 Alpha virt. eigenvalues -- 2.72653 2.90600 2.90605 3.04129 3.16281 Alpha virt. eigenvalues -- 3.21958 3.21959 3.40241 3.40244 3.63662 Alpha virt. eigenvalues -- 4.11323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475986 0.182820 0.338420 0.338417 0.338424 -0.027541 2 B 0.182820 3.581649 -0.017524 -0.017530 -0.017524 0.417404 3 H 0.338420 -0.017524 0.419304 -0.021410 -0.021412 0.003405 4 H 0.338417 -0.017530 -0.021410 0.419299 -0.021406 -0.001444 5 H 0.338424 -0.017524 -0.021412 -0.021406 0.419289 -0.001443 6 H -0.027541 0.417404 0.003405 -0.001444 -0.001443 0.766639 7 H -0.027560 0.417404 -0.001442 0.003407 -0.001443 -0.020043 8 H -0.027542 0.417405 -0.001444 -0.001442 0.003405 -0.020047 7 8 1 N -0.027560 -0.027542 2 B 0.417404 0.417405 3 H -0.001442 -0.001444 4 H 0.003407 -0.001442 5 H -0.001443 0.003405 6 H -0.020043 -0.020047 7 H 0.766657 -0.020037 8 H -0.020037 0.766626 Mulliken atomic charges: 1 1 N -0.591423 2 B 0.035897 3 H 0.302104 4 H 0.302109 5 H 0.302110 6 H -0.116930 7 H -0.116943 8 H -0.116924 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.314900 2 B -0.314900 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.361950 2 B 0.527204 3 H 0.180155 4 H 0.180159 5 H 0.180167 6 H -0.235245 7 H -0.235253 8 H -0.235237 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.178531 2 B -0.178531 3 H 0.000000 4 H 0.000000 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): = 117.9284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5672 Y= 0.0003 Z= 0.0001 Tot= 5.5672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0947 YY= -15.5758 ZZ= -15.5761 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3458 YY= 0.1731 ZZ= 0.1728 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4041 YYY= -0.1434 ZZZ= -1.5816 XYY= -8.1032 XXY= -0.0003 XXZ= -0.0004 XZZ= -8.1032 YZZ= 0.1445 YYZ= 1.5822 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6655 YYYY= -34.2803 ZZZZ= -34.2802 XXXY= 0.0006 XXXZ= 0.0004 YYYX= 0.0718 YYYZ= 0.0001 ZZZX= 0.7799 ZZZY= 0.0000 XXYY= -23.5138 XXZZ= -23.5138 YYZZ= -11.4267 XXYZ= -0.0003 YYXZ= -0.7798 ZZXY= -0.0715 N-N= 4.044018984525D+01 E-N=-2.729685775454D+02 KE= 8.236807075612D+01 Exact polarizability: 22.959 0.001 24.101 0.001 0.000 24.100 Approx polarizability: 26.351 0.002 31.231 0.002 0.000 31.230 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 --- -22.9610 0.0005 0.0014 0.0015 6.8532 8.5552 Low frequencies --- 262.9812 632.4581 638.7488 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 -- 262.9645 632.4581 638.7481 Red. masses -- 1.0078 4.9982 1.0453 Frc consts -- 0.0411 1.1780 0.2513 IR Inten -- 0.0000 13.9961 3.5939 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.02 0.04 2 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.01 0.03 3 1 0.00 0.45 0.01 0.36 0.00 0.00 0.55 -0.07 -0.17 4 1 0.00 -0.24 0.38 0.36 0.00 0.00 -0.45 -0.04 -0.19 5 1 0.00 -0.21 -0.39 0.36 0.00 0.00 -0.10 -0.07 -0.20 6 1 0.00 0.36 0.01 -0.29 0.00 -0.03 0.43 -0.05 -0.10 7 1 0.00 -0.19 0.31 -0.29 0.03 0.02 -0.35 -0.02 -0.13 8 1 0.00 -0.17 -0.32 -0.29 -0.03 0.02 -0.08 -0.06 -0.14 4 5 6 A A A Frequencies -- 638.8225 1068.9303 1068.9699 Red. masses -- 1.0452 1.3351 1.3351 Frc consts -- 0.2513 0.8988 0.8989 IR Inten -- 3.5895 40.6121 40.6152 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 -0.02 0.00 -0.03 0.10 0.00 0.10 0.03 2 5 0.00 0.03 -0.01 0.00 0.04 -0.13 0.00 -0.13 -0.04 3 1 -0.20 -0.20 0.06 0.43 0.03 -0.07 0.11 -0.12 -0.02 4 1 -0.37 -0.18 0.08 -0.12 0.05 -0.12 -0.43 -0.08 -0.01 5 1 0.58 -0.17 0.05 -0.31 0.00 -0.10 0.32 -0.09 -0.06 6 1 -0.16 -0.15 0.03 -0.61 -0.04 0.04 -0.15 0.16 0.01 7 1 -0.29 -0.12 0.07 0.17 -0.08 0.14 0.61 0.06 -0.02 8 1 0.45 -0.11 0.03 0.44 0.03 0.12 -0.45 0.08 0.09 7 8 9 A A A Frequencies -- 1195.7628 1203.2514 1203.3215 Red. masses -- 1.1450 1.0607 1.0607 Frc consts -- 0.9646 0.9048 0.9049 IR Inten -- 108.9190 3.4516 3.4461 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 2 5 0.11 0.00 0.00 0.00 -0.03 0.06 0.00 -0.06 -0.03 3 1 0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 4 1 0.02 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 5 1 0.02 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.01 6 1 -0.55 0.00 0.17 -0.26 0.31 0.13 0.12 0.68 -0.04 7 1 -0.55 -0.15 -0.09 0.03 0.40 -0.63 -0.28 -0.08 -0.13 8 1 -0.55 0.15 -0.08 0.23 -0.30 -0.33 0.16 0.22 0.58 10 11 12 A A A Frequencies -- 1331.9175 1676.5545 1676.6077 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2327 1.7480 1.7481 IR Inten -- 112.7551 27.4830 27.4855 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 3 1 -0.53 -0.01 0.21 -0.29 -0.06 0.15 -0.02 0.75 0.03 4 1 -0.53 -0.18 -0.11 0.16 0.40 -0.48 -0.24 0.12 -0.42 5 1 -0.53 0.19 -0.10 0.12 -0.38 -0.56 0.26 0.04 0.35 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 2473.4723 2533.7148 2533.8938 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6832 4.2273 4.2279 IR Inten -- 67.1407 231.0096 231.0282 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 -0.04 0.00 0.00 0.00 -0.04 0.10 0.00 0.10 0.04 3 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 6 1 0.15 -0.02 0.56 -0.20 0.02 -0.74 -0.07 0.02 -0.26 7 1 0.15 -0.47 -0.29 0.04 -0.13 -0.07 0.21 -0.65 -0.41 8 1 0.15 0.49 -0.26 0.16 0.53 -0.27 -0.14 -0.44 0.25 16 17 18 A A A Frequencies -- 3462.4876 3578.5453 3578.7160 Red. masses -- 1.0271 1.0920 1.0920 Frc consts -- 7.2553 8.2392 8.2401 IR Inten -- 2.4496 27.5868 27.5977 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.01 0.08 0.00 0.08 0.01 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.18 -0.02 0.55 -0.28 0.02 -0.76 -0.02 0.02 -0.06 4 1 0.18 -0.47 -0.29 0.12 -0.29 -0.16 0.26 -0.58 -0.37 5 1 0.18 0.48 -0.26 0.16 0.38 -0.19 -0.24 -0.55 0.31 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 5 and mass 11.00931 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 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 -- 24.54428 103.11552 103.11631 X 1.00000 0.00001 0.00001 Y -0.00001 1.00000 -0.00001 Z -0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52888 0.83997 0.83996 Rotational constants (GHZ): 73.53002 17.50213 17.50200 Zero-point vibrational energy 183980.5 (Joules/Mol) 43.97240 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.35 909.97 919.01 919.12 1537.95 (Kelvin) 1538.01 1720.43 1731.21 1731.31 1916.33 2412.18 2412.26 3558.77 3645.45 3645.70 4981.74 5148.72 5148.97 Zero-point correction= 0.070074 (Hartree/Particle) Thermal correction to Energy= 0.073919 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154614 Sum of electronic and thermal Energies= -83.150769 Sum of electronic and thermal Enthalpies= -83.149825 Sum of electronic and thermal Free Energies= -83.178115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.385 12.014 59.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.608 6.052 3.115 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.378464D-21 -21.421975 -49.325921 Total V=0 0.645619D+11 10.809977 24.890891 Vib (Bot) 0.961910D-32 -32.016866 -73.721558 Vib (Bot) 1 0.737542D+00 -0.132213 -0.304433 Vib (V=0) 0.164091D+01 0.215086 0.495254 Vib (V=0) 1 0.139105D+01 0.143342 0.330058 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578292D+04 3.762147 8.662664 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000507915 0.000013591 -0.000011740 2 5 -0.000162867 -0.000005775 0.000009335 3 1 0.000193266 -0.000001559 0.000037966 4 1 0.000174910 -0.000025552 -0.000010315 5 1 0.000186303 0.000028342 -0.000008049 6 1 0.000030764 -0.000003886 0.000090671 7 1 0.000052310 -0.000088062 -0.000059554 8 1 0.000033229 0.000082900 -0.000048316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507915 RMS 0.000132948 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 0.01757 0.01757 0.04251 0.05833 Eigenvalues --- 0.05834 0.08907 0.08907 0.12354 0.14026 Eigenvalues --- 0.14027 0.19844 0.30468 0.50923 0.50931 Eigenvalues --- 0.61284 0.94616 0.94628 Angle between quadratic step and forces= 49.58 degrees. Linear search not attempted -- first point. TrRot= -0.000336 0.000003 0.000003 -0.000003 0.000001 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.38112 -0.00051 0.00000 -0.00087 -0.00121 -1.38233 Y1 0.00002 0.00001 0.00000 0.00005 0.00006 0.00008 Z1 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00005 X2 1.77053 -0.00016 0.00000 -0.00102 -0.00135 1.76918 Y2 -0.00003 -0.00001 0.00000 -0.00006 -0.00006 -0.00009 Z2 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00005 X3 -2.07451 0.00019 0.00000 0.00202 0.00168 -2.07283 Y3 0.05893 0.00000 0.00000 -0.00018 -0.00017 0.05876 Z3 -1.79480 0.00004 0.00000 -0.00070 -0.00070 -1.79549 X4 -2.07417 0.00017 0.00000 0.00183 0.00150 -2.07266 Y4 1.52507 -0.00003 0.00000 0.00072 0.00073 1.52580 Z4 0.94841 -0.00001 0.00000 0.00022 0.00023 0.94863 X5 -2.07447 0.00019 0.00000 0.00197 0.00163 -2.07284 Y5 -1.58376 0.00003 0.00000 -0.00046 -0.00044 -1.58420 Z5 0.84647 -0.00001 0.00000 0.00059 0.00059 0.84707 X6 2.34628 0.00003 0.00000 -0.00054 -0.00087 2.34541 Y6 -0.07206 0.00000 0.00000 -0.00023 -0.00024 -0.07230 Z6 2.21077 0.00009 0.00000 0.00032 0.00032 2.21109 X7 2.34575 0.00005 0.00000 -0.00019 -0.00054 2.34521 Y7 -1.87875 -0.00009 0.00000 -0.00019 -0.00020 -1.87895 Z7 -1.16775 -0.00006 0.00000 -0.00041 -0.00041 -1.16816 X8 2.34626 0.00003 0.00000 -0.00051 -0.00084 2.34542 Y8 1.95058 0.00008 0.00000 0.00032 0.00031 1.95090 Z8 -1.04308 -0.00005 0.00000 -0.00006 -0.00006 -1.04313 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 20:25:27 2013.