Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3892. 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 11-Oct-2013 ****************************************** %chk=H:\3rdyearlab\NH3BH3 frequency\CR1411_NJ3BH3_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 H -1.0965 -0.75342 -0.57978 H -1.09649 -0.1254 0.94237 H -1.09649 0.87882 -0.36259 H 1.24148 0.9278 0.71398 H 1.24148 -1.08222 0.44651 H 1.24148 0.15442 -1.16049 N -0.73113 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 -1.096497 -0.753418 -0.579783 2 1 0 -1.096492 -0.125397 0.942371 3 1 0 -1.096491 0.878817 -0.362589 4 1 0 1.241477 0.927804 0.713976 5 1 0 1.241480 -1.082222 0.446514 6 1 0 1.241483 0.154419 -1.160487 7 7 0 -0.731129 0.000000 0.000000 8 5 0 0.936588 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646623 0.000000 4 H 3.156967 2.574392 2.574390 0.000000 5 H 2.574400 2.574393 3.156965 2.027743 0.000000 6 H 2.574400 3.156966 2.574396 2.027742 2.027741 7 N 1.018470 1.018468 1.018469 2.293852 2.293854 8 B 2.244375 2.244371 2.244371 1.209769 1.209767 6 7 8 6 H 0.000000 7 N 2.293856 0.000000 8 B 1.209767 1.667717 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 -0.515212 0.697911 -1.163430 2 1 0 0.939956 -0.070368 -1.103455 3 1 0 -0.454875 -0.940207 -1.007563 4 1 0 0.633463 -0.869792 1.324400 5 1 0 0.559163 1.147479 1.132467 6 1 0 -1.158509 0.076316 1.250555 7 7 0 -0.006697 -0.069493 -0.727788 8 5 0 0.008579 0.089023 0.932308 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937224 17.5067865 17.5067843 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 40.4426995083 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) = -83.2246889957 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 1.27D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.62D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.68D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.09D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.43D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-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 0.10585 0.10585 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 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 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 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418939 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418938 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418939 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020035 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766685 -0.020035 6 H -0.001442 0.003405 -0.001442 -0.020035 -0.020035 0.766685 7 N 0.338532 0.338533 0.338533 -0.027571 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017553 2 H 0.338533 -0.017553 3 H 0.338533 -0.017553 4 H -0.027571 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475572 0.182973 8 B 0.182973 3.582087 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116949 6 H -0.116949 7 N -0.591431 8 B 0.035457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315390 8 B -0.315390 APT charges: 1 1 H 0.180656 2 H 0.180657 3 H 0.180658 4 H -0.235332 5 H -0.235327 6 H -0.235326 7 N -0.363357 8 B 0.527372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178613 8 B -0.178613 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0510 Y= -0.5289 Z= -5.5392 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5783 ZZ= -16.1037 XY= -0.0005 XZ= -0.0049 YZ= -0.0506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1735 ZZ= -0.3518 XY= -0.0005 XZ= -0.0049 YZ= -0.0506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3590 YYY= -2.4745 ZZZ= -18.3544 XYY= -1.6416 XXY= -0.5980 XXZ= -8.0996 XZZ= -0.0343 YZZ= -0.2159 YYZ= -7.9853 XYZ= 0.1533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3192 YYYY= -34.9082 ZZZZ= -106.0187 XXXY= -0.1079 XXXZ= -1.1055 YYYX= 0.1894 YYYZ= -3.3522 ZZZX= -0.3091 ZZZY= -3.4127 XXYY= -11.5404 XXZZ= -23.3743 YYZZ= -23.5414 XXYZ= -1.2279 YYXZ= 0.6444 ZZXY= -0.1550 N-N= 4.044269950832D+01 E-N=-2.729731392897D+02 KE= 8.236809106994D+01 Exact polarizability: 24.101 -0.001 24.091 -0.011 -0.110 22.954 Approx polarizability: 31.232 -0.004 31.188 -0.045 -0.464 26.376 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 --- -6.9846 -4.7856 -2.5584 -0.0010 -0.0009 -0.0008 Low frequencies --- 263.3829 632.9461 638.3612 Diagonal vibrational polarizability: 2.5459308 2.5680284 5.0018999 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 -- 263.3829 632.9461 638.3612 Red. masses -- 1.0078 5.0025 1.0452 Frc consts -- 0.0412 1.1808 0.2509 IR Inten -- 0.0000 14.0150 3.5481 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 -0.24 0.03 0.00 0.04 0.36 0.20 0.05 -0.18 2 1 -0.02 0.45 -0.04 0.01 0.03 0.36 0.17 0.11 0.56 3 1 0.40 -0.21 0.02 0.00 0.03 0.36 0.19 -0.01 -0.40 4 1 -0.31 -0.19 0.02 -0.02 0.00 -0.29 0.14 0.04 -0.14 5 1 0.32 -0.17 0.01 -0.02 -0.06 -0.28 0.13 -0.02 -0.31 6 1 -0.01 0.36 -0.03 0.03 -0.03 -0.29 0.11 0.08 0.44 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 -0.05 -0.48 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 638.4348 1069.1177 1069.1578 Red. masses -- 1.0452 1.3346 1.3347 Frc consts -- 0.2510 0.8988 0.8989 IR Inten -- 3.5479 40.5018 40.5040 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.23 0.54 -0.11 -0.03 0.16 -0.01 -0.12 -0.41 2 1 -0.05 0.19 -0.15 -0.07 -0.06 -0.44 0.02 -0.12 0.08 3 1 -0.07 0.14 -0.44 -0.11 0.03 0.28 0.05 -0.05 0.35 4 1 -0.01 0.15 0.43 0.14 0.05 -0.23 0.04 0.12 0.58 5 1 -0.06 0.09 -0.34 0.12 -0.08 -0.39 -0.08 0.03 -0.49 6 1 -0.03 0.14 -0.12 0.04 0.09 0.62 -0.01 0.16 -0.11 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 -- 1196.1552 1203.5248 1203.5508 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9627 3.4708 3.4703 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 3 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 4 1 -0.09 0.20 0.53 0.21 0.30 0.23 0.60 0.30 -0.15 5 1 -0.08 -0.10 0.56 0.67 -0.34 0.01 -0.01 -0.12 0.29 6 1 0.18 0.06 0.54 -0.10 -0.45 -0.19 -0.10 0.60 -0.22 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 -0.01 -0.11 -0.06 0.04 0.00 -0.04 -0.06 0.01 10 11 12 A A A Frequencies -- 1328.7402 1676.0213 1676.0325 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2266 1.7470 1.7470 IR Inten -- 113.6304 27.5672 27.5681 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.23 0.51 0.07 -0.16 -0.27 0.63 0.39 -0.05 2 1 0.22 0.06 0.53 0.05 0.66 0.08 -0.14 0.35 -0.28 3 1 -0.09 -0.14 0.55 -0.61 0.25 0.12 0.27 -0.26 0.27 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 7 7 0.00 -0.01 -0.11 0.03 -0.05 0.00 -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 -- 2471.9886 2532.0872 2532.0966 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2219 IR Inten -- 67.1999 231.2478 231.2377 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 4 1 -0.30 0.46 -0.19 -0.42 0.63 -0.27 0.05 -0.10 0.04 5 1 -0.26 -0.50 -0.10 0.24 0.43 0.09 0.28 0.56 0.11 6 1 0.56 0.01 -0.15 -0.29 -0.02 0.09 0.72 0.00 -0.21 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 0.04 -0.10 0.01 -0.10 -0.04 0.00 16 17 18 A A A Frequencies -- 3464.0913 3581.1405 3581.1514 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2519 8.2520 IR Inten -- 2.5119 27.9579 27.9581 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.45 -0.22 -0.10 0.13 -0.07 -0.39 0.60 -0.33 2 1 0.55 0.00 -0.19 0.56 -0.01 -0.21 -0.52 -0.01 0.20 3 1 -0.26 -0.50 -0.13 0.34 0.67 0.21 0.12 0.20 0.06 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 -0.06 -0.06 0.01 0.06 -0.06 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 -- 24.55640 103.08809 103.08810 X 0.00916 0.00000 0.99996 Y 0.09505 0.99547 -0.00087 Z 0.99543 -0.09505 -0.00912 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52714 0.84019 0.84019 Rotational constants (GHZ): 73.49372 17.50679 17.50678 Zero-point vibrational energy 183973.6 (Joules/Mol) 43.97074 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.95 910.67 918.46 918.56 1538.22 (Kelvin) 1538.28 1721.00 1731.60 1731.64 1911.76 2411.42 2411.43 3556.64 3643.10 3643.12 4984.05 5152.46 5152.47 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073916 Thermal correction to Enthalpy= 0.074860 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 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379240D-21 -21.421086 -49.323872 Total V=0 0.645138D+11 10.809653 24.890146 Vib (Bot) 0.963904D-32 -32.015966 -73.719487 Vib (Bot) 1 0.736217D+00 -0.132994 -0.306231 Vib (V=0) 0.163973D+01 0.214772 0.494531 Vib (V=0) 1 0.138995D+01 0.143000 0.329269 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578279D+04 3.762137 8.662641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000385 0.000000240 0.000000346 2 1 -0.000000538 -0.000000065 0.000001182 3 1 -0.000000555 0.000000295 0.000000054 4 1 0.000000240 0.000000331 0.000000289 5 1 0.000000337 -0.000000967 0.000000373 6 1 -0.000000047 0.000000037 -0.000001004 7 7 0.000003307 -0.000000542 -0.000001584 8 5 -0.000002359 0.000000671 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001015 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 0.08907 0.08908 0.12354 0.14021 Eigenvalues --- 0.14021 0.19815 0.30461 0.50869 0.50869 Eigenvalues --- 0.61216 0.94786 0.94786 Angle between quadratic step and forces= 44.83 degrees. Linear search not attempted -- first point. TrRot= 0.000001 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 -2.07208 0.00000 0.00000 0.00000 0.00000 -2.07208 Y1 -1.42375 0.00000 0.00000 0.00000 0.00000 -1.42375 Z1 -1.09563 0.00000 0.00000 0.00000 0.00000 -1.09563 X2 -2.07207 0.00000 0.00000 0.00001 0.00001 -2.07206 Y2 -0.23697 0.00000 0.00000 0.00000 0.00000 -0.23696 Z2 1.78082 0.00000 0.00000 0.00000 0.00000 1.78082 X3 -2.07207 0.00000 0.00000 0.00000 0.00000 -2.07207 Y3 1.66072 0.00000 0.00000 0.00000 0.00000 1.66072 Z3 -0.68519 0.00000 0.00000 0.00000 0.00000 -0.68520 X4 2.34605 0.00000 0.00000 0.00000 0.00000 2.34605 Y4 1.75330 0.00000 0.00000 0.00000 0.00000 1.75330 Z4 1.34922 0.00000 0.00000 0.00000 0.00000 1.34922 X5 2.34606 0.00000 0.00000 0.00000 0.00000 2.34606 Y5 -2.04510 0.00000 0.00000 0.00000 0.00000 -2.04511 Z5 0.84379 0.00000 0.00000 0.00000 0.00000 0.84379 X6 2.34606 0.00000 0.00000 0.00000 0.00000 2.34606 Y6 0.29181 0.00000 0.00000 0.00000 0.00000 0.29181 Z6 -2.19300 0.00000 0.00000 0.00000 0.00000 -2.19301 X7 -1.38163 0.00000 0.00000 0.00001 0.00001 -1.38162 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 -0.00001 1.76989 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 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.134653D-11 Optimization completed. -- Stationary point found. 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 14:13:22 2013.