Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3616. 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 26-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\cb2811\Desktop\Yr3 Computational lab\Inorganic\NH3BH3\Freq uency\CB_NH3BH3_FREQ.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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=-5,140=1/1,2,3; 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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09651 -0.4628 0.83042 H -1.09651 0.95056 -0.01441 H -1.09651 -0.48776 -0.816 H 1.24148 0.56992 -1.02263 H 1.24148 0.60067 1.00488 H 1.24148 -1.17058 0.01775 N -0.73112 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 -1.096509 -0.462799 0.830417 2 1 0 -1.096507 0.950562 -0.014412 3 1 0 -1.096508 -0.487762 -0.816004 4 1 0 1.241478 0.569918 -1.022632 5 1 0 1.241481 0.600667 1.004878 6 1 0 1.241479 -1.170584 0.017753 7 7 0 -0.731122 0.000000 0.000000 8 5 0 0.936587 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646610 0.000000 3 H 1.646610 1.646610 0.000000 4 H 3.156973 2.574407 2.574405 0.000000 5 H 2.574411 2.574406 3.156973 2.027743 0.000000 6 H 2.574407 3.156972 2.574409 2.027745 2.027744 7 N 1.018471 1.018470 1.018470 2.293847 2.293849 8 B 2.244383 2.244381 2.244382 1.209769 1.209769 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209769 1.667709 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 -0.696408 -0.794568 -0.994879 2 1 0 -0.121083 0.726995 -1.250168 3 1 0 0.926549 -0.516508 -0.990369 4 1 0 0.861213 0.959156 1.118116 5 1 0 -1.137403 0.616743 1.112564 6 1 0 0.152712 -0.914594 1.432498 7 7 0 0.024239 -0.129817 -0.719096 8 5 0 -0.031051 0.166299 0.921182 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940483 17.5068400 17.5068379 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 40.4427279972 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-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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246891430 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -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 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.13D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 4.90D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -0.50383 -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 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418944 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418943 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766686 7 N 0.338531 0.338531 0.338532 -0.027571 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338532 -0.017553 4 H -0.027571 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475571 0.182973 8 B 0.182973 3.582083 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591427 8 B 0.035461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315388 8 B -0.315388 APT charges: 1 1 H 0.180649 2 H 0.180648 3 H 0.180650 4 H -0.235332 5 H -0.235325 6 H -0.235334 7 N -0.363332 8 B 0.527376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178616 8 B -0.178616 Electronic spatial extent (au): = 117.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1845 Y= -0.9881 Z= -5.4731 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5742 YY= -15.5904 ZZ= -16.0909 XY= 0.0031 XZ= 0.0174 YZ= -0.0934 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1614 ZZ= -0.3391 XY= 0.0031 XZ= 0.0174 YZ= -0.0934 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5669 YYY= -2.9664 ZZZ= -18.2828 XYY= -0.4913 XXY= -2.8071 XXZ= -7.6936 XZZ= 0.0714 YZZ= -0.3697 YYZ= -8.0522 XYZ= 0.0556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3147 YYYY= -37.0318 ZZZZ= -104.3000 XXXY= 0.0799 XXXZ= 0.8271 YYYX= 0.4327 YYYZ= -6.9006 ZZZX= 1.1885 ZZZY= -6.3838 XXYY= -11.6078 XXZZ= -23.3973 YYZZ= -23.2506 XXYZ= -1.4685 YYXZ= 0.7391 ZZXY= -0.0152 N-N= 4.044272799717D+01 E-N=-2.729731900773D+02 KE= 8.236808973399D+01 Exact polarizability: 24.100 0.007 24.065 0.038 -0.202 22.982 Approx polarizability: 31.227 0.029 31.078 0.160 -0.856 26.492 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 --- -0.0012 -0.0008 -0.0005 2.1701 3.3508 5.2357 Low frequencies --- 263.4767 632.9686 638.4631 Diagonal vibrational polarizability: 2.5482335 2.6238193 4.9427267 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 -- 263.4767 632.9686 638.4631 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0109 3.5479 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.34 0.07 -0.01 0.06 0.35 -0.07 -0.08 0.53 2 1 -0.44 -0.08 0.00 -0.01 0.07 0.35 -0.06 -0.25 -0.47 3 1 0.16 0.41 -0.07 -0.01 0.06 0.35 -0.07 -0.20 0.03 4 1 0.23 -0.27 0.06 -0.02 -0.07 -0.28 -0.04 -0.05 0.41 5 1 0.13 0.34 -0.06 0.04 -0.06 -0.28 -0.05 -0.14 0.02 6 1 -0.36 -0.06 0.00 0.00 -0.02 -0.29 -0.05 -0.17 -0.37 7 7 0.00 0.00 0.00 -0.01 0.06 0.36 0.02 0.04 -0.01 8 5 0.00 0.00 0.00 0.02 -0.09 -0.47 0.01 0.03 0.00 4 5 6 A A A Frequencies -- 638.5065 1069.1777 1069.1861 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8990 IR Inten -- 3.5465 40.5074 40.5130 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.14 -0.27 -0.09 0.10 0.04 0.06 -0.02 -0.44 2 1 0.21 -0.11 -0.27 -0.10 0.10 0.34 0.08 0.11 0.26 3 1 0.14 0.04 0.59 -0.03 -0.01 -0.42 0.06 0.13 0.15 4 1 0.13 -0.11 -0.21 0.11 -0.14 -0.06 -0.04 0.07 0.62 5 1 0.09 0.04 0.46 -0.01 0.03 0.59 -0.06 -0.18 -0.21 6 1 0.15 -0.07 -0.22 0.12 -0.10 -0.48 -0.11 -0.11 -0.37 7 7 -0.04 0.02 0.00 0.08 -0.07 0.02 -0.07 -0.08 0.01 8 5 -0.03 0.01 0.00 -0.10 0.09 -0.02 0.09 0.10 -0.01 7 8 9 A A A Frequencies -- 1196.1934 1203.5436 1203.5754 Red. masses -- 1.1451 1.0607 1.0608 Frc consts -- 0.9654 0.9053 0.9054 IR Inten -- 108.9698 3.4649 3.4726 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.01 2 1 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 0.01 3 1 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 4 1 -0.15 -0.01 0.55 -0.35 0.27 0.18 -0.35 0.50 -0.25 5 1 0.14 0.04 0.55 0.27 0.69 -0.11 0.11 -0.02 0.29 6 1 -0.05 0.27 0.51 0.37 -0.10 -0.22 -0.64 -0.20 -0.12 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 8 5 0.00 -0.02 -0.11 -0.02 -0.07 0.01 0.07 -0.02 0.01 10 11 12 A A A Frequencies -- 1328.8547 1676.0450 1676.0659 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7471 IR Inten -- 113.6116 27.5633 27.5653 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.04 0.54 -0.32 0.21 0.21 -0.37 0.52 -0.24 2 1 -0.05 0.30 0.49 0.43 -0.09 -0.21 -0.60 -0.21 -0.14 3 1 0.18 0.02 0.54 0.25 0.69 -0.13 0.15 0.04 0.29 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 7 7 0.00 -0.02 -0.11 -0.02 -0.05 0.01 0.06 -0.02 0.01 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 -- 2471.9773 2532.0699 2532.0844 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2032 231.2414 231.2515 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 0.01 0.01 -0.01 2 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.42 -0.38 -0.10 0.25 0.24 0.06 -0.54 -0.48 -0.13 5 1 0.53 -0.22 -0.09 0.74 -0.30 -0.14 -0.06 0.04 0.01 6 1 -0.09 0.51 -0.25 0.06 -0.41 0.20 0.11 -0.59 0.29 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.01 0.04 -0.09 0.04 -0.01 0.04 0.09 -0.02 16 17 18 A A A Frequencies -- 3464.0974 3581.1264 3581.1462 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2518 8.2519 IR Inten -- 2.5106 27.9524 27.9539 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 -0.38 -0.13 0.57 0.52 0.21 0.08 0.09 0.03 2 1 -0.08 0.50 -0.28 -0.09 0.43 -0.26 0.08 -0.54 0.32 3 1 0.52 -0.22 -0.13 0.26 -0.13 -0.07 0.68 -0.28 -0.20 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 0.01 0.04 -0.05 -0.06 0.01 -0.06 0.05 -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 -- 24.55629 103.08778 103.08779 X -0.03315 0.00000 0.99945 Y 0.17756 0.98409 0.00589 Z 0.98355 -0.17766 0.03263 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49405 17.50684 17.50684 Zero-point vibrational energy 183977.0 (Joules/Mol) 43.97157 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.08 910.70 918.60 918.67 1538.31 (Kelvin) 1538.32 1721.05 1731.63 1731.67 1911.92 2411.45 2411.48 3556.62 3643.08 3643.10 4984.06 5152.44 5152.46 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.539 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 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378624D-21 -21.421791 -49.325498 Total V=0 0.644989D+11 10.809552 24.889914 Vib (Bot) 0.962344D-32 -32.016670 -73.721107 Vib (Bot) 1 0.735920D+00 -0.133169 -0.306634 Vib (V=0) 0.163936D+01 0.214674 0.494305 Vib (V=0) 1 0.138971D+01 0.142923 0.329093 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578276D+04 3.762135 8.662636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001988 -0.000000383 0.000000761 2 1 0.000001477 0.000001008 -0.000000064 3 1 0.000001568 -0.000000513 -0.000000928 4 1 0.000000201 0.000000029 -0.000000374 5 1 0.000000284 0.000000217 0.000000725 6 1 0.000000217 -0.000000417 -0.000000095 7 7 -0.000003846 -0.000000222 0.000000448 8 5 -0.000001888 0.000000281 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003846 RMS 0.000001144 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 --- 0.14022 0.19817 0.30462 0.50868 0.50869 Eigenvalues --- 0.61220 0.94784 0.94786 Angle between quadratic step and forces= 50.13 degrees. Linear search not attempted -- first point. TrRot= -0.000004 0.000001 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 -2.07210 0.00000 0.00000 0.00003 0.00003 -2.07207 Y1 -0.87456 0.00000 0.00000 0.00000 0.00000 -0.87456 Z1 1.56926 0.00000 0.00000 0.00002 0.00002 1.56928 X2 -2.07210 0.00000 0.00000 0.00002 0.00001 -2.07209 Y2 1.79630 0.00000 0.00000 0.00001 0.00001 1.79631 Z2 -0.02723 0.00000 0.00000 -0.00001 -0.00001 -0.02725 X3 -2.07210 0.00000 0.00000 0.00002 0.00002 -2.07208 Y3 -0.92174 0.00000 0.00000 -0.00002 -0.00002 -0.92175 Z3 -1.54202 0.00000 0.00000 0.00000 0.00000 -1.54203 X4 2.34605 0.00000 0.00000 0.00000 0.00000 2.34605 Y4 1.07699 0.00000 0.00000 0.00001 0.00001 1.07699 Z4 -1.93249 0.00000 0.00000 0.00000 0.00000 -1.93249 X5 2.34606 0.00000 0.00000 -0.00001 -0.00001 2.34605 Y5 1.13510 0.00000 0.00000 -0.00001 -0.00001 1.13509 Z5 1.89894 0.00000 0.00000 0.00001 0.00001 1.89895 X6 2.34606 0.00000 0.00000 -0.00001 -0.00002 2.34604 Y6 -2.21208 0.00000 0.00000 0.00000 0.00000 -2.21208 Z6 0.03355 0.00000 0.00000 -0.00001 -0.00001 0.03354 X7 -1.38162 0.00000 0.00000 -0.00001 -0.00001 -1.38163 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 -0.00001 -0.00002 1.76988 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 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.040283D-10 Optimization completed. -- Stationary point found. 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In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 26 16:38:58 2014.