Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3560. 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-Oct-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\3rdyearlab\AM_NH3BH3_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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; ----------------------------------- Ammonia-borane frequency 6-31g(d,p) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00125 H -1.09679 -0.47646 -0.82276 H -1.0968 -0.4743 0.824 H 1.24175 -1.17099 0.00154 H 1.24175 0.58416 -1.01487 H 1.24175 0.58683 1.01333 N -0.73127 0. 0. B 0.9368 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 -1.096802 0.950757 -0.001246 2 1 0 -1.096793 -0.476461 -0.822758 3 1 0 -1.096795 -0.474301 0.824004 4 1 0 1.241745 -1.170986 0.001542 5 1 0 1.241752 0.584155 -1.014872 6 1 0 1.241753 0.586826 1.013330 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574996 3.157625 2.028205 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 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 -0.359571 -1.167656 -0.783711 2 1 0 -0.743336 0.382235 -1.186697 3 1 0 0.830380 -0.102791 -1.186089 4 1 0 0.433830 1.408669 0.860572 5 1 0 -1.031758 0.097160 1.356166 6 1 0 0.906475 -0.500221 1.356921 7 7 0 -0.060568 -0.197401 -0.701509 8 5 0 0.077591 0.252882 0.898681 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684787 17.4992531 17.4992493 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 40.4349532321 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= 8.41D-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) = -83.2246889571 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 1.89D+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 1.27D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.34D-04 8.02D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.70D-07 3.39D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.44D-10 6.29D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.82D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766714 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182849 8 B 0.182849 3.582088 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180590 2 H 0.180593 3 H 0.180592 4 H -0.235390 5 H -0.235392 6 H -0.235384 7 N -0.363334 8 B 0.527725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178441 8 B -0.178441 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4609 Y= -1.5023 Z= -5.3387 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5787 YY= -15.6139 ZZ= -16.0657 XY= -0.0119 XZ= -0.0424 YZ= -0.1381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1741 YY= 0.1389 ZZ= -0.3129 XY= -0.0119 XZ= -0.0424 YZ= -0.1381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8147 YYY= -7.2966 ZZZ= -18.0630 XYY= -1.7964 XXY= -1.2151 XXZ= -8.1140 XZZ= -0.2556 YZZ= -0.8314 YYZ= -7.0256 XYZ= 0.3707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9893 YYYY= -39.1318 ZZZZ= -101.0251 XXXY= -1.0881 XXXZ= -3.4019 YYYX= -0.3132 YYYZ= -9.1260 ZZZX= -2.8234 ZZZY= -9.2045 XXYY= -12.5575 XXZZ= -22.2848 YYZZ= -23.7213 XXYZ= -3.5561 YYXZ= -0.4900 ZZXY= -0.4884 N-N= 4.043495323207D+01 E-N=-2.729564767927D+02 KE= 8.236638401862D+01 Exact polarizability: 24.102 -0.026 24.026 -0.092 -0.300 23.046 Approx polarizability: 31.210 -0.110 30.887 -0.389 -1.269 26.733 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 --- 0.0011 0.0013 0.0014 17.1208 17.8504 37.1928 Low frequencies --- 265.8483 632.2192 639.3317 Diagonal vibrational polarizability: 2.5636914 2.7273865 4.8279614 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 -- 265.8482 632.2192 639.3317 Red. masses -- 1.0078 5.0007 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0302 3.5497 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.13 0.00 0.03 0.09 0.35 0.12 -0.04 0.50 2 1 -0.32 -0.29 0.11 0.03 0.10 0.35 0.00 -0.31 -0.47 3 1 -0.10 0.42 -0.11 0.03 0.10 0.34 0.07 -0.18 0.11 4 1 0.35 -0.11 0.00 -0.03 -0.11 -0.27 0.09 -0.01 0.38 5 1 -0.08 0.34 -0.09 0.01 -0.07 -0.28 0.05 -0.13 0.08 6 1 -0.26 -0.24 0.09 -0.05 -0.05 -0.28 -0.01 -0.22 -0.37 7 7 0.00 0.00 0.00 0.03 0.10 0.35 -0.02 0.04 -0.01 8 5 0.00 0.00 0.00 -0.04 -0.13 -0.46 -0.01 0.03 -0.01 4 5 6 A A A Frequencies -- 639.3972 1069.3401 1069.3789 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2518 0.8991 0.8992 IR Inten -- 3.5475 40.5069 40.5118 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.05 -0.36 0.11 0.01 0.27 0.06 -0.07 -0.35 2 1 0.17 0.01 -0.27 0.00 -0.18 -0.41 0.09 0.06 -0.09 3 1 0.21 0.21 0.53 0.07 -0.06 0.19 0.08 0.17 0.38 4 1 0.11 -0.05 -0.28 -0.15 -0.04 -0.38 -0.07 0.14 0.49 5 1 0.14 0.16 0.42 -0.07 0.08 -0.26 -0.07 -0.22 -0.54 6 1 0.12 0.01 -0.21 0.04 0.21 0.59 -0.12 -0.08 0.12 7 7 -0.04 -0.01 0.01 -0.06 0.08 -0.02 -0.09 -0.06 0.02 8 5 -0.03 -0.01 0.00 0.08 -0.11 0.02 0.11 0.07 -0.03 7 8 9 A A A Frequencies -- 1196.5103 1203.7571 1203.7834 Red. masses -- 1.1452 1.0609 1.0609 Frc consts -- 0.9659 0.9057 0.9058 IR Inten -- 109.0582 3.4966 3.4966 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.01 2 1 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.02 3 1 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.02 0.01 4 1 0.00 -0.01 0.57 0.19 -0.11 0.30 0.69 -0.20 -0.09 5 1 0.21 0.18 0.50 -0.23 0.41 -0.31 0.02 -0.58 -0.04 6 1 -0.07 0.27 0.50 0.54 0.43 -0.24 0.06 0.28 0.20 7 7 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 -0.01 -0.03 -0.11 -0.04 -0.06 0.02 -0.06 0.04 -0.01 10 11 12 A A A Frequencies -- 1329.3486 1676.2333 1676.2382 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5262 27.5541 27.5515 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 0.57 0.13 -0.10 0.31 0.70 -0.20 -0.06 2 1 -0.10 0.30 0.48 0.54 0.40 -0.25 0.10 0.33 0.18 3 1 0.25 0.19 0.48 -0.24 0.46 -0.31 -0.01 -0.55 -0.07 4 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 7 7 -0.01 -0.03 -0.11 -0.03 -0.05 0.02 -0.05 0.03 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 -- 2470.3679 2530.2919 2530.3162 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2158 4.2159 IR Inten -- 67.2157 231.3306 231.3333 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.17 0.55 -0.02 0.24 0.77 -0.01 -0.01 0.03 0.00 5 1 -0.53 -0.07 0.22 0.35 0.04 -0.15 0.65 0.10 -0.28 6 1 0.39 -0.36 0.22 -0.30 0.26 -0.16 0.47 -0.43 0.27 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 -0.03 -0.10 0.03 -0.10 0.03 0.00 16 17 18 A A A Frequencies -- 3462.6331 3579.5744 3579.5908 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2446 8.2447 IR Inten -- 2.5087 27.9245 27.9236 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.55 0.02 0.22 0.72 0.05 -0.11 -0.29 -0.02 2 1 0.39 -0.34 0.25 -0.08 0.05 -0.05 0.54 -0.46 0.38 3 1 -0.52 -0.06 0.25 0.57 0.05 -0.30 0.43 0.06 -0.24 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.02 -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 -- 24.56484 103.13247 103.13249 X 0.08283 0.00000 0.99656 Y 0.26994 0.96261 -0.02244 Z 0.95931 -0.27087 -0.07973 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46848 17.49925 17.49925 Zero-point vibrational energy 183950.7 (Joules/Mol) 43.96528 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.50 909.62 919.85 919.95 1538.54 (Kelvin) 1538.60 1721.51 1731.94 1731.97 1912.63 2411.72 2411.73 3554.30 3640.52 3640.56 4981.95 5150.20 5150.23 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381109D-21 -21.418951 -49.318957 Total V=0 0.642369D+11 10.807784 24.885843 Vib (Bot) 0.968071D-32 -32.014093 -73.715173 Vib (Bot) 1 0.728491D+00 -0.137576 -0.316780 Vib (V=0) 0.163171D+01 0.212642 0.489627 Vib (V=0) 1 0.138357D+01 0.141002 0.324668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000051602 -0.000098053 -0.000000172 2 1 0.000051788 0.000049980 0.000085704 3 1 0.000052534 0.000049215 -0.000085388 4 1 -0.000039764 0.000116163 -0.000000174 5 1 -0.000040556 -0.000057341 0.000099755 6 1 -0.000040128 -0.000057819 -0.000099705 7 7 -0.000056576 -0.000001085 0.000000242 8 5 0.000021100 -0.000001060 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116163 RMS 0.000059783 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 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14024 0.19805 0.30423 0.50806 0.50807 Eigenvalues --- 0.61173 0.94706 0.94707 Angle between quadratic step and forces= 45.44 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -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 -2.07266 0.00005 0.00000 0.00059 0.00058 -2.07208 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00015 1.79652 Z1 -0.00235 0.00000 0.00000 -0.00002 -0.00002 -0.00237 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y2 -0.90038 0.00005 0.00000 0.00007 0.00007 -0.90031 Z2 -1.55479 0.00009 0.00000 0.00014 0.00014 -1.55465 X3 -2.07264 0.00005 0.00000 0.00058 0.00057 -2.07207 Y3 -0.89630 0.00005 0.00000 0.00009 0.00009 -0.89621 Z3 1.55714 -0.00009 0.00000 -0.00013 -0.00013 1.55702 X4 2.34656 -0.00004 0.00000 -0.00050 -0.00051 2.34605 Y4 -2.21284 0.00012 0.00000 0.00050 0.00050 -2.21234 Z4 0.00291 0.00000 0.00000 -0.00001 -0.00001 0.00291 X5 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34605 Y5 1.10389 -0.00006 0.00000 -0.00024 -0.00024 1.10365 Z5 -1.91783 0.00010 0.00000 0.00044 0.00044 -1.91739 X6 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34604 Y6 1.10894 -0.00006 0.00000 -0.00026 -0.00026 1.10868 Z6 1.91492 -0.00010 0.00000 -0.00043 -0.00043 1.91449 X7 -1.38189 -0.00006 0.00000 0.00027 0.00027 -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 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y8 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.739231D-07 Optimization completed. -- Stationary point found. 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3,-0.05334715,-0.00001097,0.00000118,0.39520411||-0.00005160,0.0000980 5,0.00000017,-0.00005179,-0.00004998,-0.00008570,-0.00005253,-0.000049 22,0.00008539,0.00003976,-0.00011616,0.00000017,0.00004056,0.00005734, -0.00009975,0.00004013,0.00005782,0.00009970,0.00005658,0.00000109,-0. 00000024,-0.00002110,0.00000106,0.00000026|||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 15 13:02:19 2014.