Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1928. 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 28-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_FREQ.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 B -0.93658 0. 0. H -1.24147 0.4712 -1.07171 H -1.24148 0.69253 0.94392 H -1.24147 -1.16373 0.12778 N 0.73112 0. 0. H 1.09649 -0.56237 -0.7665 H 1.09649 0.945 -0.10378 H 1.09649 -0.38263 0.87028 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 5 0 -0.936578 0.000000 -0.000001 2 1 0 -1.241467 0.471198 -1.071707 3 1 0 -1.241475 0.692527 0.943922 4 1 0 -1.241474 -1.163725 0.127783 5 7 0 0.731121 0.000000 0.000000 6 1 0 1.096490 -0.562371 -0.766501 7 1 0 1.096487 0.944996 -0.103776 8 1 0 1.096485 -0.382626 0.870280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209768 0.000000 3 H 1.209771 2.027744 0.000000 4 H 1.209771 2.027745 2.027746 0.000000 5 N 1.667699 2.293837 2.293843 2.293843 0.000000 6 H 2.244359 2.574385 3.156960 2.574383 1.018469 7 H 2.244357 2.574374 2.574389 3.156958 1.018469 8 H 2.244357 3.156952 2.574380 2.574387 1.018470 6 7 8 6 H 0.000000 7 H 1.646621 0.000000 8 H 1.646621 1.646622 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 5 0 -0.021190 -0.138490 0.926040 2 1 0 0.960820 -0.806208 1.157012 3 1 0 -1.064719 -0.717661 1.123912 4 1 0 0.019634 0.973146 1.401586 5 7 0 0.016542 0.108109 -0.722894 6 1 0 0.866594 0.595847 -1.000028 7 1 0 -0.013934 -0.777175 -1.225510 8 1 0 -0.778237 0.667735 -1.026911 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936057 17.5070685 17.5070655 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 40.4428604442 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) = -83.2246890039 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 1.86D+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 1.13D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.97D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.72D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.14D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.59D-08. 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66104 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582087 0.417381 0.417381 0.417381 0.182978 -0.017554 2 H 0.417381 0.766688 -0.020034 -0.020034 -0.027572 -0.001442 3 H 0.417381 -0.020034 0.766688 -0.020034 -0.027571 0.003405 4 H 0.417381 -0.020034 -0.020034 0.766688 -0.027571 -0.001442 5 N 0.182978 -0.027572 -0.027571 -0.027571 6.475562 0.338533 6 H -0.017554 -0.001442 0.003405 -0.001442 0.338533 0.418940 7 H -0.017554 -0.001442 -0.001442 0.003405 0.338533 -0.021357 8 H -0.017554 0.003405 -0.001442 -0.001442 0.338533 -0.021357 7 8 1 B -0.017554 -0.017554 2 H -0.001442 0.003405 3 H -0.001442 -0.001442 4 H 0.003405 -0.001442 5 N 0.338533 0.338533 6 H -0.021357 -0.021357 7 H 0.418939 -0.021357 8 H -0.021357 0.418940 Mulliken charges: 1 1 B 0.035455 2 H -0.116951 3 H -0.116951 4 H -0.116951 5 N -0.591424 6 H 0.302274 7 H 0.302274 8 H 0.302274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315398 5 N 0.315398 APT charges: 1 1 B 0.527372 2 H -0.235333 3 H -0.235331 4 H -0.235331 5 N -0.363344 6 H 0.180656 7 H 0.180655 8 H 0.180656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178623 5 N 0.178623 Electronic spatial extent (au): = 117.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1259 Y= 0.8228 Z= -5.5020 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5852 ZZ= -16.0966 XY= -0.0018 XZ= 0.0120 YZ= 0.0782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1781 YY= 0.1667 ZZ= -0.3447 XY= -0.0018 XZ= 0.0120 YZ= 0.0782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7442 YYY= 2.0506 ZZZ= -18.3146 XYY= -0.0199 XXY= 2.7590 XXZ= -7.7741 XZZ= 0.0585 YZZ= 0.3062 YYZ= -8.1195 XYZ= 0.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3132 YYYY= -36.3147 ZZZZ= -105.0483 XXXY= -0.0550 XXXZ= 0.7246 YYYX= -0.1821 YYYZ= 5.9927 ZZZX= 0.7991 ZZZY= 5.3336 XXYY= -11.4758 XXZZ= -23.4810 YYZZ= -23.2834 XXYZ= 1.0245 YYXZ= 0.3661 ZZXY= -0.0456 N-N= 4.044286044421D+01 E-N=-2.729734559068D+02 KE= 8.236809816220D+01 Exact polarizability: 24.101 -0.004 24.077 0.026 0.169 22.970 Approx polarizability: 31.230 -0.016 31.125 0.110 0.717 26.441 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 --- -6.0031 -5.4203 -2.6168 -0.0013 -0.0009 -0.0008 Low frequencies --- 263.3568 632.9873 638.3676 Diagonal vibrational polarizability: 2.5469250 2.5999020 4.9684784 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 -- 263.3568 632.9873 638.3676 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1809 0.2509 IR Inten -- 0.0000 14.0118 3.5463 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 -0.07 0.47 0.01 0.03 0.00 2 1 -0.19 -0.30 -0.05 0.02 -0.06 0.28 -0.06 -0.12 -0.12 3 1 -0.17 0.32 0.04 -0.04 -0.06 0.28 -0.01 -0.08 -0.35 4 1 0.36 -0.02 0.01 -0.01 -0.01 0.29 -0.06 -0.16 0.42 5 7 0.00 0.00 0.00 0.01 0.05 -0.36 0.02 0.04 0.01 6 1 -0.21 0.39 0.05 0.01 0.05 -0.36 -0.04 -0.12 -0.46 7 1 0.45 -0.02 0.01 0.01 0.06 -0.36 -0.08 -0.24 0.53 8 1 -0.24 -0.37 -0.06 0.01 0.05 -0.36 -0.08 -0.17 -0.16 4 5 6 A A A Frequencies -- 638.4621 1069.1350 1069.1589 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8988 0.8989 IR Inten -- 3.5461 40.5035 40.5106 Atom AN X Y Z X Y Z X Y Z 1 5 -0.03 0.01 0.00 0.03 0.13 0.02 0.13 -0.03 0.00 2 1 0.12 0.04 -0.44 -0.07 -0.11 -0.23 -0.07 -0.12 0.58 3 1 0.11 -0.11 0.30 0.05 -0.06 -0.42 -0.07 0.15 -0.46 4 1 0.14 -0.06 0.13 -0.05 -0.13 0.61 -0.16 0.03 -0.12 5 7 -0.04 0.02 0.00 -0.02 -0.10 -0.02 -0.10 0.02 0.00 6 1 0.17 -0.14 0.38 -0.01 0.06 0.30 0.08 -0.10 0.33 7 1 0.20 -0.09 0.17 0.04 0.13 -0.42 0.12 -0.03 0.08 8 1 0.18 0.03 -0.57 0.04 0.09 0.16 0.09 0.06 -0.42 7 8 9 A A A Frequencies -- 1196.1601 1203.5266 1203.5409 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9577 3.4675 3.4694 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.02 -0.11 0.06 -0.04 0.00 -0.04 -0.06 -0.01 2 1 -0.16 0.01 0.55 0.14 0.00 -0.28 0.40 0.63 0.12 3 1 0.14 0.00 0.56 -0.26 0.60 0.21 -0.26 0.28 -0.22 4 1 -0.02 -0.25 0.51 -0.64 -0.07 0.13 0.40 -0.16 0.22 5 7 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.02 7 1 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.02 8 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7724 1676.0244 1676.0347 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6318 27.5694 27.5645 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 5 7 0.00 -0.02 0.11 0.02 0.06 0.01 0.06 -0.02 0.00 6 1 -0.18 -0.02 -0.55 0.33 -0.43 0.15 -0.17 0.50 0.27 7 1 0.02 0.29 -0.50 -0.21 0.19 -0.25 -0.72 -0.02 0.06 8 1 0.19 -0.03 -0.54 -0.42 -0.60 -0.03 0.04 -0.18 -0.31 13 14 15 A A A Frequencies -- 2471.9655 2532.0545 2532.0791 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2218 IR Inten -- 67.2031 231.2489 231.2584 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.01 -0.04 0.03 0.10 0.02 0.10 -0.03 0.00 2 1 0.47 -0.32 0.11 0.21 -0.13 0.05 -0.62 0.43 -0.16 3 1 -0.50 -0.28 0.10 -0.47 -0.25 0.10 -0.52 -0.30 0.11 4 1 0.02 0.53 0.23 -0.02 -0.73 -0.32 0.02 0.15 0.07 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 3464.0890 3581.1299 3581.1540 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2519 8.2520 IR Inten -- 2.5108 27.9578 27.9583 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 7 0.00 -0.01 0.04 0.07 0.04 0.01 -0.04 0.07 0.01 6 1 0.49 0.28 -0.13 -0.68 -0.39 0.21 0.03 0.03 -0.01 7 1 -0.02 -0.52 -0.26 0.00 -0.39 -0.21 -0.03 -0.60 -0.33 8 1 -0.46 0.32 -0.14 -0.28 0.22 -0.10 0.57 -0.39 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 -- 24.55644 103.08643 103.08645 X -0.02263 0.00000 0.99974 Y -0.14787 0.98900 -0.00335 Z 0.98875 0.14791 0.02238 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84021 0.84021 Rotational constants (GHZ): 73.49361 17.50707 17.50707 Zero-point vibrational energy 183973.7 (Joules/Mol) 43.97077 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.91 910.73 918.47 918.60 1538.24 (Kelvin) 1538.28 1721.01 1731.60 1731.62 1911.80 2411.42 2411.44 3556.60 3643.06 3643.09 4984.05 5152.44 5152.48 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073916 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= -83.150773 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 46.383 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.053 3.113 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379230D-21 -21.421098 -49.323900 Total V=0 0.645148D+11 10.809660 24.890161 Vib (Bot) 0.963892D-32 -32.015972 -73.719499 Vib (Bot) 1 0.736299D+00 -0.132946 -0.306119 Vib (V=0) 0.163978D+01 0.214786 0.494562 Vib (V=0) 1 0.139002D+01 0.143021 0.329318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578270D+04 3.762131 8.662626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000001556 -0.000000512 0.000001174 2 1 -0.000000962 0.000000349 -0.000000807 3 1 0.000000101 -0.000000258 -0.000000588 4 1 0.000000200 0.000000406 -0.000000205 5 7 0.000000755 -0.000000115 0.000000737 6 1 0.000000406 -0.000000535 -0.000000705 7 1 0.000000344 0.000000244 0.000000335 8 1 0.000000714 0.000000421 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000629 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 0.12354 0.14021 Eigenvalues --- 0.14021 0.19816 0.30462 0.50868 0.50869 Eigenvalues --- 0.61218 0.94784 0.94787 Angle between quadratic step and forces= 51.27 degrees. Linear search not attempted -- first point. TrRot= 0.000000 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 -1.76988 0.00000 0.00000 -0.00001 -0.00001 -1.76989 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.34603 0.00000 0.00000 -0.00002 -0.00002 -2.34605 Y2 0.89044 0.00000 0.00000 0.00001 0.00001 0.89044 Z2 -2.02523 0.00000 0.00000 0.00000 0.00000 -2.02523 X3 -2.34605 0.00000 0.00000 -0.00001 -0.00001 -2.34605 Y3 1.30869 0.00000 0.00000 0.00000 0.00000 1.30868 Z3 1.78375 0.00000 0.00000 0.00000 0.00000 1.78375 X4 -2.34605 0.00000 0.00000 0.00000 0.00000 -2.34605 Y4 -2.19912 0.00000 0.00000 0.00000 0.00000 -2.19912 Z4 0.24147 0.00000 0.00000 -0.00001 -0.00001 0.24147 X5 1.38162 0.00000 0.00000 0.00001 0.00001 1.38163 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.07207 0.00000 0.00000 0.00001 0.00001 2.07207 Y6 -1.06273 0.00000 0.00000 -0.00001 -0.00001 -1.06273 Z6 -1.44848 0.00000 0.00000 0.00000 0.00000 -1.44847 X7 2.07206 0.00000 0.00000 0.00001 0.00001 2.07207 Y7 1.78578 0.00000 0.00000 0.00000 0.00000 1.78578 Z7 -0.19611 0.00000 0.00000 0.00000 0.00000 -0.19611 X8 2.07206 0.00000 0.00000 0.00002 0.00002 2.07207 Y8 -0.72306 0.00000 0.00000 0.00001 0.00001 -0.72305 Z8 1.64459 0.00000 0.00000 0.00000 0.00000 1.64459 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.352425D-11 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 Feb 28 14:32:00 2014.