Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software contains proprietary and confidential information, including trade secrets, belonging to 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2013 ****************************************** %chk=G:\3rdyearlab\#1\NH3BH3\freq\nh3bh3_freq_631gdp_ultrafine.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.09648 0.63395 -0.70845 H 1.09648 0.29656 0.90325 H 1.09648 -0.93051 -0.19479 H -1.24149 -0.7807 0.87241 H -1.24148 1.14588 0.2399 H -1.24148 -0.36518 -1.11231 N 0.73114 0. 0. B -0.93659 0. 0. 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 1.096476 0.633954 -0.708451 2 1 0 1.096478 0.296559 0.903245 3 1 0 1.096475 -0.930514 -0.194794 4 1 0 -1.241485 -0.780696 0.872408 5 1 0 -1.241476 1.145878 0.239897 6 1 0 -1.241483 -0.365181 -1.112307 7 7 0 0.731136 -0.000001 0.000000 8 5 0 -0.936587 0.000001 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646633 0.000000 3 H 1.646634 1.646632 0.000000 4 H 3.156962 2.574393 2.574378 0.000000 5 H 2.574383 2.574374 3.156957 2.027747 0.000000 6 H 2.574378 3.156962 2.574389 2.027744 2.027746 7 N 1.018467 1.018467 1.018465 2.293864 2.293859 8 B 2.244359 2.244360 2.244358 1.209770 1.209769 6 7 8 6 H 0.000000 7 N 2.293863 0.000000 8 B 1.209772 1.667723 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 -0.661694 0.598573 -1.144522 2 1 0 0.917084 0.131560 -1.117010 3 1 0 -0.277338 -0.997484 -1.016940 4 1 0 0.814102 -0.745964 1.301015 5 1 0 0.340820 1.219506 1.143896 6 1 0 -1.130074 -0.170832 1.267128 7 7 0 -0.004879 -0.059425 -0.728701 8 5 0 0.006250 0.076123 0.933468 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4931613 17.5067590 17.5067536 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4426767910 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246890907 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.87D+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 1.08D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.98D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.38D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -14.41339 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66102 1.76103 1.76103 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72447 2.90680 2.90680 3.04079 3.16381 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40200 3.40200 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418933 -0.021356 -0.021356 0.003405 -0.001442 -0.001442 2 H -0.021356 0.418933 -0.021356 -0.001442 -0.001442 0.003405 3 H -0.021356 -0.021356 0.418933 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766685 -0.020034 -0.020035 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020035 -0.020034 0.766687 7 N 0.338534 0.338534 0.338534 -0.027570 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338534 -0.017554 2 H 0.338534 -0.017554 3 H 0.338534 -0.017554 4 H -0.027570 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475570 0.182973 8 B 0.182973 3.582093 Mulliken charges: 1 1 H 0.302276 2 H 0.302276 3 H 0.302276 4 H -0.116948 5 H -0.116949 6 H -0.116949 7 N -0.591434 8 B 0.035452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315395 8 B -0.315395 APT charges: 1 1 H 0.180665 2 H 0.180664 3 H 0.180666 4 H -0.235329 5 H -0.235328 6 H -0.235335 7 N -0.363380 8 B 0.527378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178614 8 B -0.178614 Electronic spatial extent (au): = 117.9166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0371 Y= -0.4523 Z= -5.5460 Tot= 5.5645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5770 ZZ= -16.1052 XY= -0.0003 XZ= -0.0036 YZ= -0.0434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1749 ZZ= -0.3533 XY= -0.0003 XZ= -0.0036 YZ= -0.0434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0480 YYY= -2.9947 ZZZ= -18.3622 XYY= -1.2572 XXY= 0.3706 XXZ= -8.1710 XZZ= -0.0216 YZZ= -0.1878 YYZ= -7.9488 XYZ= 0.0945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.6001 ZZZZ= -106.1980 XXXY= -0.0783 XXXZ= -0.8342 YYYX= 0.1282 YYYZ= -2.4467 ZZZX= -0.2303 ZZZY= -2.9153 XXYY= -11.5831 XXZZ= -23.3438 YYZZ= -23.6018 XXYZ= -1.4812 YYXZ= 0.5026 ZZXY= -0.0958 N-N= 4.044267679104D+01 E-N=-2.729730896487D+02 KE= 8.236808820761D+01 Exact polarizability: 24.102 -0.001 24.094 -0.008 -0.094 22.951 Approx polarizability: 31.232 -0.003 31.200 -0.033 -0.397 26.364 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 --- -4.9288 -0.0014 -0.0011 -0.0008 2.1989 3.1957 Low frequencies --- 263.3470 632.9566 638.4182 Diagonal vibrational polarizability: 2.5458083 2.5618274 5.0079175 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 -- 263.3470 632.9566 638.4182 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0123 3.5465 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.31 0.03 0.00 0.03 0.36 0.19 0.03 -0.32 2 1 -0.10 0.43 -0.03 0.01 0.03 0.36 0.18 0.08 0.58 3 1 0.43 -0.13 0.01 0.00 0.03 0.36 0.20 0.00 -0.28 4 1 -0.26 -0.25 0.02 -0.02 0.00 -0.29 0.13 0.03 -0.25 5 1 0.35 -0.10 0.01 -0.01 -0.05 -0.28 0.14 -0.01 -0.21 6 1 -0.08 0.35 -0.03 0.03 -0.02 -0.29 0.11 0.06 0.45 7 7 0.00 0.00 0.00 0.00 0.03 0.36 -0.05 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 -0.04 -0.48 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 638.4785 1069.1609 1069.1780 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5452 40.5108 40.5060 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.22 -0.48 -0.09 0.02 0.38 0.05 0.12 0.23 2 1 0.04 -0.21 -0.01 -0.08 0.01 -0.40 0.01 0.13 0.19 3 1 0.05 -0.13 0.53 -0.12 0.03 0.02 0.01 0.03 -0.45 4 1 0.00 -0.15 -0.38 0.09 0.00 -0.53 -0.09 -0.14 -0.33 5 1 0.04 -0.08 0.41 0.16 -0.05 -0.03 0.00 0.01 0.63 6 1 0.03 -0.15 -0.01 0.06 -0.02 0.56 0.02 -0.17 -0.27 7 7 -0.01 0.05 0.00 0.10 -0.02 0.00 -0.02 -0.10 0.01 8 5 -0.01 0.03 0.00 -0.13 0.03 0.00 0.03 0.13 -0.01 7 8 9 A A A Frequencies -- 1196.2047 1203.5418 1203.5627 Red. masses -- 1.1451 1.0608 1.0607 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9763 3.4698 3.4653 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 2 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 0.02 3 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 4 1 -0.12 0.17 0.54 0.53 0.41 -0.16 0.17 0.34 0.22 5 1 -0.04 -0.12 0.56 0.00 -0.12 0.29 0.72 -0.21 0.00 6 1 0.17 0.08 0.54 -0.22 0.58 -0.20 -0.01 -0.44 -0.20 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 -0.02 -0.07 0.01 -0.07 0.02 0.00 10 11 12 A A A Frequencies -- 1328.7581 1675.9995 1676.0428 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2266 1.7469 1.7470 IR Inten -- 113.6358 27.5678 27.5672 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.20 0.52 0.55 0.49 -0.09 0.02 -0.21 -0.27 2 1 0.21 0.09 0.53 -0.22 0.41 -0.26 -0.04 0.60 0.13 3 1 -0.06 -0.16 0.55 0.22 -0.19 0.28 -0.68 0.15 0.10 4 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 7 7 0.00 -0.01 -0.11 -0.04 -0.05 0.00 0.05 -0.04 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 -- 2471.9730 2532.0615 2532.0812 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2218 IR Inten -- 67.2021 231.2514 231.2439 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 -0.38 0.39 -0.18 0.39 -0.41 0.19 -0.38 0.37 -0.17 5 1 -0.16 -0.54 -0.10 0.04 0.18 0.03 0.22 0.74 0.15 6 1 0.54 0.12 -0.16 0.73 0.16 -0.22 0.22 0.03 -0.07 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 0.01 0.00 -0.01 -0.10 0.01 16 17 18 A A A Frequencies -- 3464.1097 3581.1650 3581.1925 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2522 IR Inten -- 2.5128 27.9642 27.9646 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 0.38 -0.21 0.43 -0.44 0.27 -0.31 0.29 -0.18 2 1 0.53 0.11 -0.19 0.67 0.15 -0.27 0.32 0.05 -0.13 3 1 -0.16 -0.54 -0.14 0.00 0.07 0.02 0.22 0.75 0.22 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.04 -0.08 0.02 0.00 -0.02 -0.08 0.01 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 -- 24.55659 103.08825 103.08829 X 0.00667 0.00000 0.99998 Y 0.08128 0.99669 -0.00054 Z 0.99667 -0.08128 -0.00665 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52711 0.84019 0.84019 Rotational constants (GHZ): 73.49316 17.50676 17.50675 Zero-point vibrational energy 183975.1 (Joules/Mol) 43.97110 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.90 910.68 918.54 918.63 1538.28 (Kelvin) 1538.31 1721.07 1731.63 1731.66 1911.78 2411.39 2411.45 3556.61 3643.07 3643.10 4984.07 5152.49 5152.53 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 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= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379028D-21 -21.421329 -49.324433 Total V=0 0.645167D+11 10.809672 24.890190 Vib (Bot) 0.963358D-32 -32.016212 -73.720053 Vib (Bot) 1 0.736330D+00 -0.132927 -0.306077 Vib (V=0) 0.163979D+01 0.214789 0.494570 Vib (V=0) 1 0.139005D+01 0.143029 0.329337 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578282D+04 3.762140 8.662647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003191 0.000000001 -0.000000224 2 1 0.000003201 0.000000175 0.000000544 3 1 0.000003784 -0.000001135 -0.000000678 4 1 0.000000601 0.000000310 0.000000240 5 1 0.000000153 0.000000035 0.000000161 6 1 0.000000826 0.000000231 0.000000814 7 7 -0.000012469 0.000000606 0.000000482 8 5 0.000000714 -0.000000224 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012469 RMS 0.000002867 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 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14021 Eigenvalues --- 0.14021 0.19815 0.30462 0.50868 0.50869 Eigenvalues --- 0.61216 0.94787 0.94789 Angle between quadratic step and forces= 64.56 degrees. Linear search not attempted -- first point. TrRot= -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07204 0.00000 0.00000 0.00002 0.00002 2.07206 Y1 1.19800 0.00000 0.00000 0.00002 0.00002 1.19802 Z1 -1.33878 0.00000 0.00000 0.00004 0.00004 -1.33874 X2 2.07204 0.00000 0.00000 0.00002 0.00002 2.07206 Y2 0.56042 0.00000 0.00000 -0.00004 -0.00004 0.56037 Z2 1.70689 0.00000 0.00000 0.00000 0.00000 1.70689 X3 2.07204 0.00000 0.00000 0.00003 0.00002 2.07206 Y3 -1.75842 0.00000 0.00000 0.00002 0.00002 -1.75840 Z3 -0.36811 0.00000 0.00000 -0.00004 -0.00004 -0.36815 X4 -2.34607 0.00000 0.00000 0.00000 0.00000 -2.34607 Y4 -1.47530 0.00000 0.00000 0.00003 0.00003 -1.47527 Z4 1.64861 0.00000 0.00000 0.00002 0.00002 1.64864 X5 -2.34605 0.00000 0.00000 0.00000 -0.00001 -2.34606 Y5 2.16540 0.00000 0.00000 0.00001 0.00001 2.16540 Z5 0.45334 0.00000 0.00000 -0.00003 -0.00003 0.45331 X6 -2.34606 0.00000 0.00000 0.00000 0.00000 -2.34606 Y6 -0.69009 0.00000 0.00000 -0.00003 -0.00003 -0.69012 Z6 -2.10196 0.00000 0.00000 0.00001 0.00001 -2.10195 X7 1.38165 -0.00001 0.00000 -0.00003 -0.00004 1.38161 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.76989 0.00000 0.00000 0.00000 -0.00001 -1.76990 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.152412D-10 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 15:09:45 2013.