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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 21-Nov-2012 ****************************************** %chk=H:\3rdyrlab\NH3BH3 FRE\XLNH3BH3_FRE.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; ---------------------------- Frequency analysis of NH3BH3 ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24167 0.36085 -1.11403 H -1.24174 -1.14519 0.24448 H -1.24182 0.78433 0.86948 H 1.09675 -0.29295 0.90452 H 1.09683 -0.63682 -0.70594 H 1.09677 0.92981 -0.1985 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 0.360846 -1.114033 2 1 0 -1.241737 -1.145191 0.244482 3 1 0 -1.241823 0.784329 0.869479 4 1 0 1.096745 -0.292950 0.904516 5 1 0 1.096833 -0.636820 -0.705939 6 1 0 1.096773 0.929808 -0.198495 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 2.574968 2.575006 0.000000 5 H 2.574969 2.575005 3.157676 1.646758 0.000000 6 H 2.574924 3.157606 2.575027 1.646745 1.646761 7 N 2.294289 2.294336 2.294395 1.018595 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 1.130445 -0.365493 1.225369 2 1 0 -0.290294 1.080598 1.288869 3 1 0 -0.833467 -0.871847 1.207686 4 1 0 -0.917997 0.300451 -1.083433 5 1 0 0.676543 0.711605 -1.069037 6 1 0 0.235534 -0.873636 -1.134962 7 7 0 -0.001301 0.030773 -0.730619 8 5 0 0.001669 -0.039418 0.935968 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681012 17.4993421 17.4993344 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 40.4350590363 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) = -83.2246895201 A.U. after 11 cycles Convg = 0.3850D-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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.51D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.90D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.60D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-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 -- 0.65292 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 3.63707 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766724 -0.020035 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020035 0.766709 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020040 0.766704 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418960 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418966 7 N -0.027551 -0.027548 -0.027541 0.338485 0.338490 0.338487 8 B 0.417340 0.417345 0.417344 -0.017536 -0.017532 -0.017535 7 8 1 H -0.027551 0.417340 2 H -0.027548 0.417345 3 H -0.027541 0.417344 4 H 0.338485 -0.017536 5 H 0.338490 -0.017532 6 H 0.338487 -0.017535 7 N 6.475918 0.182846 8 B 0.182846 3.582100 Mulliken atomic charges: 1 1 H -0.116963 2 H -0.116954 3 H -0.116950 4 H 0.302274 5 H 0.302275 6 H 0.302275 7 N -0.591587 8 B 0.035629 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315238 8 B -0.315238 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235402 2 H -0.235418 3 H -0.235373 4 H 0.180595 5 H 0.180604 6 H 0.180589 7 N -0.363353 8 B 0.527759 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 0.178435 8 B -0.178435 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0100 Y= 0.2341 Z= -5.5602 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5760 ZZ= -16.1074 XY= 0.0001 XZ= -0.0010 YZ= 0.0224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1768 ZZ= -0.3546 XY= 0.0001 XZ= -0.0010 YZ= 0.0224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1373 YYY= -0.1302 ZZZ= -18.3878 XYY= 1.0774 XXY= 1.4966 XXZ= -8.0509 XZZ= -0.0020 YZZ= 0.0899 YYZ= -8.1416 XYZ= 0.0434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2928 YYYY= -34.5205 ZZZZ= -106.5942 XXXY= -0.0229 XXXZ= 0.4738 YYYX= 0.0718 YYYZ= 2.0896 ZZZX= -0.0670 ZZZY= 1.5231 XXYY= -11.4077 XXZZ= -23.5519 YYZZ= -23.4734 XXYZ= -0.0595 YYXZ= -0.5572 ZZXY= -0.0421 N-N= 4.043505903635D+01 E-N=-2.729566894638D+02 KE= 8.236640961219D+01 Exact polarizability: 24.112 -0.001 24.110 -0.003 0.048 22.956 Approx polarizability: 31.244 0.000 31.235 -0.010 0.206 26.351 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 --- 0.0002 0.0005 0.0007 13.9034 20.3728 46.0643 Low frequencies --- 267.6343 632.2396 638.8438 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 -- 267.6314 632.2394 638.8438 Red. masses -- 1.0078 4.9984 1.0452 Frc consts -- 0.0425 1.1772 0.2513 IR Inten -- 0.0000 14.0306 3.5416 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.35 -0.01 -0.03 0.02 -0.28 0.09 0.12 -0.23 2 1 0.35 0.09 0.00 0.01 -0.02 -0.30 0.12 0.09 -0.21 3 1 -0.26 0.26 0.01 0.02 0.04 -0.28 0.08 0.05 0.46 4 1 -0.12 -0.43 -0.02 0.00 -0.01 0.36 0.14 0.16 -0.30 5 1 -0.31 0.32 0.01 0.00 -0.01 0.37 0.13 0.09 0.59 6 1 0.43 0.11 0.00 0.00 -0.01 0.35 0.16 0.14 -0.28 7 7 0.00 0.00 0.00 0.00 -0.02 0.36 -0.03 -0.03 0.00 8 5 0.00 0.00 0.00 0.00 0.02 -0.48 -0.02 -0.02 0.00 4 5 6 A A A Frequencies -- 639.9214 1069.1764 1069.7954 Red. masses -- 1.0452 1.3344 1.3344 Frc consts -- 0.2522 0.8988 0.8998 IR Inten -- 3.5231 40.4903 40.5310 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.09 -0.40 0.06 0.14 -0.34 0.01 -0.08 -0.53 2 1 0.10 -0.09 0.40 0.14 0.07 -0.28 0.08 -0.04 0.56 3 1 0.11 -0.11 -0.02 0.04 -0.01 0.63 0.12 -0.12 -0.04 4 1 0.11 -0.13 -0.50 -0.06 -0.10 0.24 -0.04 0.07 0.38 5 1 0.14 -0.15 -0.02 -0.05 -0.02 -0.45 -0.09 0.09 0.03 6 1 0.14 -0.14 0.51 -0.10 -0.07 0.20 -0.07 0.06 -0.40 7 7 -0.03 0.03 0.00 0.08 0.07 0.00 0.07 -0.08 0.00 8 5 -0.02 0.02 0.00 -0.10 -0.09 0.00 -0.09 0.10 0.00 7 8 9 A A A Frequencies -- 1196.3509 1203.7904 1203.9079 Red. masses -- 1.1450 1.0609 1.0611 Frc consts -- 0.9656 0.9058 0.9061 IR Inten -- 109.1561 3.4905 3.6271 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.01 0.54 0.23 0.51 -0.17 0.04 0.51 0.24 2 1 0.02 -0.20 0.54 -0.13 -0.18 0.27 0.72 0.14 0.09 3 1 0.12 0.11 0.56 -0.53 0.49 -0.06 0.06 -0.23 -0.26 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 -0.01 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.01 -0.11 0.03 -0.06 0.00 -0.06 -0.03 0.00 10 11 12 A A A Frequencies -- 1329.3064 1676.3194 1676.4809 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2277 1.7475 1.7480 IR Inten -- 113.3275 27.5448 27.5662 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 4 1 -0.20 0.03 0.53 0.19 0.72 0.05 0.16 0.02 -0.28 5 1 0.15 0.13 0.54 -0.33 0.15 -0.25 -0.42 0.52 0.15 6 1 0.05 -0.23 0.52 0.43 -0.03 0.24 -0.58 -0.24 0.15 7 7 0.00 0.00 -0.11 -0.02 -0.06 0.00 0.06 -0.02 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 -- 2470.3393 2530.2491 2530.4379 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2157 4.2163 IR Inten -- 67.2211 231.3528 231.4100 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 -0.16 0.14 0.62 -0.19 0.17 -0.43 0.11 -0.12 2 1 -0.14 0.53 0.17 -0.03 0.05 0.02 -0.19 0.75 0.25 3 1 -0.40 -0.40 0.13 0.50 0.51 -0.17 0.25 0.23 -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 -0.01 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 -0.03 0.00 0.03 -0.10 0.00 16 17 18 A A A Frequencies -- 3462.5296 3579.4421 3579.5459 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2440 8.2446 IR Inten -- 2.5098 27.9258 27.9297 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 0.00 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 0.53 -0.15 0.17 0.55 -0.17 0.20 0.49 -0.13 0.18 5 1 -0.39 -0.39 0.16 0.51 0.52 -0.25 -0.18 -0.16 0.08 6 1 -0.14 0.52 0.20 -0.05 0.14 0.06 0.18 -0.71 -0.31 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 -- 24.56496 103.13195 103.13199 X 0.00178 0.00000 1.00000 Y -0.04208 0.99911 0.00007 Z 0.99911 0.04208 -0.00178 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46810 17.49934 17.49933 Zero-point vibrational energy 183963.6 (Joules/Mol) 43.96835 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 385.06 909.65 919.15 920.70 1538.30 (Kelvin) 1539.20 1721.28 1731.98 1732.15 1912.57 2411.85 2412.08 3554.26 3640.46 3640.73 4981.80 5150.01 5150.16 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073906 Thermal correction to Enthalpy= 0.074850 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.003 59.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.041 3.082 Vibration 1 0.673 1.733 1.611 Q Log10(Q) Ln(Q) Total Bot 0.377889D-21 -21.422635 -49.327441 Total V=0 0.640250D+11 10.806350 24.882540 Vib (Bot) 0.959895D-32 -32.017776 -73.723655 Vib (Bot) 1 0.722987D+00 -0.140869 -0.324364 Vib (V=0) 0.162633D+01 0.211209 0.486326 Vib (V=0) 1 0.137904D+01 0.139577 0.321387 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 0.000030422 -0.000041648 0.000106191 2 1 0.000042082 0.000112858 -0.000021705 3 1 0.000047383 -0.000077676 -0.000084785 4 1 -0.000041978 0.000035432 -0.000093573 5 1 -0.000057009 0.000063506 0.000069591 6 1 -0.000052805 -0.000092481 0.000017529 7 7 0.000051192 -0.000000965 0.000018215 8 5 -0.000019288 0.000000975 -0.000011462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112858 RMS 0.000058945 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 --- 0.00273 0.01757 0.01763 0.04247 0.05834 Eigenvalues --- 0.05836 0.08907 0.08911 0.12358 0.14023 Eigenvalues --- 0.14029 0.19803 0.30424 0.50805 0.50812 Eigenvalues --- 0.61169 0.94701 0.94712 Angle between quadratic step and forces= 45.37 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000001 0.000010 0.000000 -0.000007 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34641 0.00003 0.00000 0.00043 0.00045 -2.34596 Y1 0.68190 -0.00004 0.00000 -0.00022 -0.00022 0.68168 Z1 -2.10522 0.00011 0.00000 0.00041 0.00040 -2.10482 X2 -2.34654 0.00004 0.00000 0.00050 0.00050 -2.34604 Y2 -2.16410 0.00011 0.00000 0.00051 0.00051 -2.16359 Z2 0.46200 -0.00002 0.00000 -0.00015 -0.00016 0.46185 X3 -2.34671 0.00005 0.00000 0.00061 0.00061 -2.34610 Y3 1.48217 -0.00008 0.00000 -0.00033 -0.00033 1.48184 Z3 1.64308 -0.00008 0.00000 -0.00039 -0.00039 1.64268 X4 2.07255 -0.00004 0.00000 -0.00038 -0.00039 2.07216 Y4 -0.55360 0.00004 0.00000 0.00005 0.00005 -0.55355 Z4 1.70929 -0.00009 0.00000 -0.00014 -0.00012 1.70917 X5 2.07271 -0.00006 0.00000 -0.00072 -0.00071 2.07201 Y5 -1.20342 0.00006 0.00000 0.00013 0.00013 -1.20329 Z5 -1.33403 0.00007 0.00000 0.00010 0.00012 -1.33391 X6 2.07260 -0.00005 0.00000 -0.00062 -0.00061 2.07199 Y6 1.75708 -0.00009 0.00000 -0.00014 -0.00014 1.75694 Z6 -0.37510 0.00002 0.00000 0.00007 0.00009 -0.37501 X7 1.38190 0.00005 0.00000 -0.00028 -0.00028 1.38162 Y7 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 Z7 0.00001 0.00002 0.00000 0.00008 0.00010 0.00011 X8 -1.77029 -0.00002 0.00000 0.00042 0.00042 -1.76987 Y8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 Z8 -0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00006 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.741249D-07 Optimization completed. -- Stationary point found. 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52,-0.00002820,0.39521110||-0.00003042,0.00004165,-0.00010619,-0.00004 208,-0.00011286,0.00002171,-0.00004738,0.00007768,0.00008479,0.0000419 8,-0.00003543,0.00009357,0.00005701,-0.00006351,-0.00006959,0.00005280 ,0.00009248,-0.00001753,-0.00005119,0.00000097,-0.00001821,0.00001929, -0.00000097,0.00001146|||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 14:15:44 2012.