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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 11-Oct-2012 ****************************************** %chk=H:\3rd year lab\NH3BH3_freq_analysis.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; ---------------- NH3BH3_frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.33853 3.39056 -0.00003 H -1.33834 1.63402 -1.01411 H -1.33836 1.63403 1.01408 H 1. 1.26886 0.00001 H 1.00013 2.69502 -0.82338 H 1.00012 2.69504 0.82338 N 0.6346 2.21965 0. B -1.03354 2.21961 -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 -1.338530 3.390562 -0.000025 2 1 0 -1.338339 1.634018 -1.014111 3 1 0 -1.338358 1.634031 1.014082 4 1 0 0.999995 1.268858 0.000013 5 1 0 1.000133 2.695020 -0.823378 6 1 0 1.000116 2.695035 0.823378 7 7 0 0.634602 2.219653 0.000001 8 5 0 -1.033537 2.219608 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028255 0.000000 3 H 2.028254 2.028193 0.000000 4 H 3.157582 2.574800 2.574797 0.000000 5 H 2.575079 2.574987 3.157609 1.646788 0.000000 6 H 2.575076 3.157609 2.574987 1.646788 1.646756 7 N 2.294401 2.294316 2.294316 1.018589 1.018597 8 B 1.210022 1.210046 1.210045 2.244811 2.244940 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244939 1.668139 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 -1.241793 1.170983 -0.004364 2 1 0 -1.241680 -0.589322 -1.011907 3 1 0 -1.241679 -0.581762 1.016272 4 1 0 1.096650 -0.950797 0.003546 5 1 0 1.096836 0.472292 -0.825145 6 1 0 1.096834 0.478434 0.821599 7 7 0 0.731294 0.000006 0.000000 8 5 0 -0.936845 0.000026 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667259 17.4986340 17.4984898 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 40.4345766564 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) = -83.2246903214 A.U. after 11 cycles Convg = 0.6363D-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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.07D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-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 -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76066 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72442 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766703 -0.020035 -0.020035 0.003399 -0.001438 -0.001438 2 H -0.020035 0.766739 -0.020045 -0.001438 -0.001439 0.003400 3 H -0.020035 -0.020045 0.766740 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.418944 -0.021354 -0.021354 5 H -0.001438 -0.001439 0.003400 -0.021354 0.418967 -0.021359 6 H -0.001438 0.003400 -0.001439 -0.021354 -0.021359 0.418967 7 N -0.027543 -0.027549 -0.027549 0.338493 0.338483 0.338483 8 B 0.417344 0.417339 0.417339 -0.017534 -0.017532 -0.017532 7 8 1 H -0.027543 0.417344 2 H -0.027549 0.417339 3 H -0.027549 0.417339 4 H 0.338493 -0.017534 5 H 0.338483 -0.017532 6 H 0.338483 -0.017532 7 N 6.475974 0.182831 8 B 0.182831 3.582045 Mulliken atomic charges: 1 1 H -0.116957 2 H -0.116972 3 H -0.116972 4 H 0.302283 5 H 0.302271 6 H 0.302272 7 N -0.591623 8 B 0.035698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315203 8 B -0.315203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235376 2 H -0.235412 3 H -0.235414 4 H 0.180612 5 H 0.180589 6 H 0.180589 7 N -0.363407 8 B 0.527819 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 0.178383 8 B -0.178383 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5648 Y= 0.0000 Z= 0.0000 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5748 ZZ= -15.5751 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3557 YY= 0.1780 ZZ= 0.1777 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3925 YYY= -1.5918 ZZZ= -0.0178 XYY= 8.1086 XXY= 0.0006 XXZ= 0.0000 XZZ= 8.1088 YZZ= 1.5917 YYZ= 0.0178 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7255 YYYY= -34.2962 ZZZZ= -34.2962 XXXY= 0.0011 XXXZ= 0.0000 YYYX= -0.7844 YYYZ= 0.0000 ZZZX= -0.0088 ZZZY= 0.0000 XXYY= -23.5240 XXZZ= -23.5237 YYZZ= -11.4321 XXYZ= 0.0000 YYXZ= 0.0088 ZZXY= 0.7842 N-N= 4.043457665635D+01 E-N=-2.729557777053D+02 KE= 8.236639983188D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.111 Approx polarizability: 26.342 0.001 31.244 0.000 0.000 31.244 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 --- -0.0014 -0.0013 -0.0010 18.5199 23.7981 41.0272 Low frequencies --- 266.2872 632.2326 639.8198 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 -- 266.2785 632.2326 639.8197 Red. masses -- 1.0078 4.9941 1.0452 Frc consts -- 0.0421 1.1762 0.2521 IR Inten -- 0.0000 14.0031 3.5505 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 -0.28 0.03 0.00 0.44 0.10 -0.05 2 1 0.00 -0.31 0.18 -0.29 -0.01 -0.03 -0.09 0.14 -0.06 3 1 0.00 0.32 0.18 -0.29 -0.01 0.03 -0.34 0.13 -0.02 4 1 0.00 0.00 -0.45 0.37 0.01 0.00 0.56 0.17 -0.07 5 1 0.00 0.39 0.22 0.35 0.00 0.00 -0.44 0.19 -0.04 6 1 0.00 -0.39 0.23 0.35 0.00 0.00 -0.12 0.20 -0.07 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.04 0.01 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.01 4 5 6 A A A Frequencies -- 639.9464 1069.2375 1069.5994 Red. masses -- 1.0452 1.3349 1.3342 Frc consts -- 0.2522 0.8992 0.8993 IR Inten -- 3.5413 40.5824 40.4680 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.03 -0.15 -0.03 0.00 0.17 0.63 0.04 0.01 2 1 0.45 -0.03 -0.11 -0.53 -0.06 0.07 -0.34 0.13 -0.05 3 1 -0.31 -0.06 -0.12 0.56 0.05 0.07 -0.29 0.14 0.06 4 1 -0.18 -0.05 -0.20 0.02 0.00 -0.13 -0.45 -0.07 -0.01 5 1 -0.39 -0.08 -0.18 -0.40 -0.02 -0.08 0.21 -0.11 -0.03 6 1 0.57 -0.05 -0.17 0.38 0.03 -0.08 0.24 -0.11 0.02 7 7 0.00 0.01 0.04 0.00 0.00 0.11 0.00 0.11 0.00 8 5 0.00 0.01 0.03 0.00 0.01 -0.14 0.00 -0.14 -0.01 7 8 9 A A A Frequencies -- 1196.7211 1203.7058 1203.7365 Red. masses -- 1.1450 1.0608 1.0611 Frc consts -- 0.9662 0.9056 0.9059 IR Inten -- 108.6669 3.5632 3.7418 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.17 0.00 -0.17 -0.08 0.63 -0.26 -0.12 -0.41 2 1 0.55 -0.06 -0.17 0.27 -0.03 -0.13 -0.04 0.66 -0.36 3 1 0.55 -0.06 0.17 -0.14 0.61 0.28 0.23 0.24 0.26 4 1 -0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 5 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.00 6 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.01 -0.06 0.04 10 11 12 A A A Frequencies -- 1329.7782 1676.4585 1676.5841 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2286 1.7480 1.7480 IR Inten -- 113.6811 27.5774 27.5168 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 -0.01 0.01 -0.01 -0.01 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 4 1 0.53 0.21 0.00 -0.29 -0.15 0.02 0.01 0.01 0.75 5 1 0.53 -0.11 0.18 0.14 0.53 0.39 -0.25 0.38 0.07 6 1 0.53 -0.11 -0.18 0.15 0.51 -0.39 0.24 -0.40 0.08 7 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2470.4084 2530.4229 2530.4665 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2163 4.2164 IR Inten -- 67.2330 231.3716 231.2835 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 0.00 -0.01 0.02 -0.02 -0.22 0.78 0.00 2 1 -0.15 -0.28 -0.48 0.19 0.35 0.59 0.10 0.18 0.33 3 1 -0.15 -0.28 0.48 -0.18 -0.34 0.57 0.11 0.19 -0.36 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 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 0.00 -0.10 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 3462.6275 3579.4963 3579.5707 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2443 8.2446 IR Inten -- 2.5124 27.9224 27.9421 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 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.18 0.55 0.00 0.01 -0.04 -0.02 -0.28 0.76 0.00 5 1 -0.18 -0.27 0.48 -0.25 -0.34 0.59 0.13 0.16 -0.31 6 1 -0.18 -0.28 -0.47 0.24 0.33 0.55 0.15 0.20 0.36 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 -- 24.56542 103.13612 103.13697 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83980 0.83979 Rotational constants (GHZ): 73.46673 17.49863 17.49849 Zero-point vibrational energy 183968.3 (Joules/Mol) 43.96947 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.11 909.64 920.56 920.74 1538.39 (Kelvin) 1538.91 1721.81 1731.86 1731.91 1913.25 2412.05 2412.23 3554.36 3640.71 3640.77 4981.94 5150.09 5150.20 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.003 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.601 6.041 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.378047D-21 -21.422454 -49.327023 Total V=0 0.641729D+11 10.807352 24.884847 Vib (Bot) 0.960244D-32 -32.017618 -73.723290 Vib (Bot) 1 0.727156D+00 -0.138372 -0.318614 Vib (V=0) 0.163000D+01 0.212187 0.488579 Vib (V=0) 1 0.138247D+01 0.140656 0.323873 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578657D+04 3.762421 8.663295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041525 -0.000112388 -0.000000459 2 1 0.000038707 0.000059754 0.000099149 3 1 0.000039204 0.000059579 -0.000099408 4 1 -0.000053611 0.000097951 0.000000114 5 1 -0.000051258 -0.000050002 0.000084327 6 1 -0.000050328 -0.000050380 -0.000083415 7 7 0.000056685 -0.000004405 -0.000001155 8 5 -0.000020924 -0.000000108 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112388 RMS 0.000059383 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 0.01762 0.01763 0.04247 0.05833 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14025 Eigenvalues --- 0.14030 0.19816 0.30431 0.50812 0.50813 Eigenvalues --- 0.61179 0.94704 0.94708 Angle between quadratic step and forces= 45.65 degrees. Linear search not attempted -- first point. TrRot= 0.000009 -0.000002 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.52946 0.00004 0.00000 0.00052 0.00053 -2.52893 Y1 6.40723 -0.00011 0.00000 -0.00050 -0.00050 6.40673 Z1 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00010 X2 -2.52909 0.00004 0.00000 0.00050 0.00051 -2.52858 Y2 3.08785 0.00006 0.00000 0.00022 0.00022 3.08806 Z2 -1.91639 0.00010 0.00000 0.00045 0.00045 -1.91594 X3 -2.52913 0.00004 0.00000 0.00050 0.00051 -2.52862 Y3 3.08787 0.00006 0.00000 0.00030 0.00029 3.08816 Z3 1.91634 -0.00010 0.00000 -0.00040 -0.00040 1.91593 X4 1.88972 -0.00005 0.00000 -0.00057 -0.00056 1.88916 Y4 2.39779 0.00010 0.00000 0.00016 0.00016 2.39795 Z4 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00003 X5 1.88998 -0.00005 0.00000 -0.00059 -0.00058 1.88940 Y5 5.09285 -0.00005 0.00000 -0.00002 -0.00002 5.09283 Z5 -1.55596 0.00008 0.00000 0.00016 0.00016 -1.55580 X6 1.88995 -0.00005 0.00000 -0.00057 -0.00056 1.88938 Y6 5.09288 -0.00005 0.00000 -0.00013 -0.00013 5.09275 Z6 1.55596 -0.00008 0.00000 -0.00010 -0.00010 1.55586 X7 1.19922 0.00006 0.00000 -0.00027 -0.00026 1.19896 Y7 4.19454 0.00000 0.00000 0.00000 0.00000 4.19453 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.95310 -0.00002 0.00000 0.00041 0.00041 -1.95269 Y8 4.19445 0.00000 0.00000 -0.00001 -0.00001 4.19444 Z8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.714650D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP74|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HR610|11-Oct-2012|0| |# freq b3lyp/6-31g(d,p) geom=connectivity||NH3BH3_frequency||0,1|H,-1 .33853,3.390562,-0.000025|H,-1.338339,1.634018,-1.014111|H,-1.338358,1 .634031,1.014082|H,0.999995,1.268858,0.000013|H,1.000133,2.69502,-0.82 3378|H,1.000116,2.695035,0.823378|N,0.634602,2.219653,0.000001|B,-1.03 3537,2.219608,-0.000015||Version=EM64W-G09RevC.01|State=1-A|HF=-83.224 6903|RMSD=6.363e-009|RMSF=5.938e-005|ZeroPoint=0.0700698|Thermal=0.073 9091|Dipole=2.1893459,0.0000853,0.0000205|DipoleDeriv=-0.1964924,-0.01 37908,0.0000011,0.0880817,-0.4050916,0.0000017,0.0000005,0.000004,-0.1 045428,-0.1964581,0.0069684,0.0120281,-0.0439963,-0.1797457,-0.1301399 ,-0.0762088,-0.1301342,-0.3300335,-0.1964597,0.0069664,-0.0120284,-0.0 439986,-0.1797457,0.1301357,0.0762112,0.1301287,-0.3300362,0.1661084,0 .0605072,0.0000007,0.0371962,0.1719293,0.0000008,-0.0000007,0.000002,0 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4153,0.00011239,0.00000046,-0.00003871,-0.00005975,-0.00009915,-0.0000 3920,-0.00005958,0.00009941,0.00005361,-0.00009795,-0.00000011,0.00005 126,0.00005000,-0.00008433,0.00005033,0.00005038,0.00008341,-0.0000566 8,0.00000441,0.00000115,0.00002092,0.00000011,-0.00000085|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 14:12:35 2012.