Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2756. 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-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\ethane\ethane_freq_631 G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75011 -0.00001 -0.00003 C 0.75014 0. -0.00005 H -1.14521 0.07725 1.04204 H -1.14545 0.86382 -0.58784 H -1.14551 -0.94102 -0.45409 H 1.14563 -0.0773 -1.04186 H 1.14517 0.94113 0.45416 H 1.14519 -0.86381 0.58805 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 6 0 -0.750109 -0.000008 -0.000031 2 6 0 0.750141 -0.000004 -0.000045 3 1 0 -1.145214 0.077247 1.042043 4 1 0 -1.145453 0.863818 -0.587844 5 1 0 -1.145506 -0.941017 -0.454085 6 1 0 1.145632 -0.077300 -1.041864 7 1 0 1.145165 0.941131 0.454155 8 1 0 1.145188 -0.863808 0.588050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117137 2.164321 0.000000 4 H 1.117147 2.164480 1.809758 0.000000 5 H 1.117140 2.164517 1.809768 1.809785 0.000000 6 H 2.164538 1.117038 3.100730 2.518116 2.518095 7 H 2.164276 1.117174 2.517488 2.517672 3.100735 8 H 2.164288 1.117173 2.517466 3.100718 2.517794 6 7 8 6 H 0.000000 7 H 1.809772 0.000000 8 H 1.809755 1.809899 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] 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 6 0 -0.750109 -0.000008 -0.000031 2 6 0 0.750141 -0.000004 -0.000045 3 1 0 -1.145214 0.075378 1.042180 4 1 0 -1.145453 0.864871 -0.586294 5 1 0 -1.145506 -0.940201 -0.455772 6 1 0 1.145632 -0.075431 -1.042001 7 1 0 1.145165 0.940315 0.455842 8 1 0 1.145187 -0.864861 0.586500 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501266 20.4292915 20.4289742 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 42.0801387843 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= 7.75D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -79.8363267617 A.U. after 10 cycles NFock= 10 Conv=0.76D-09 -V/T= 2.0122 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=2559180. 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= 1.34D+01 1.90D+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= 2.31D-01 1.56D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.75D-04 1.05D-02. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 4.40D-07 2.12D-04. 23 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.75D-10 4.04D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 4.00D-14 6.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 24.00 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 -- -10.17781 -10.17755 -0.75072 -0.60130 -0.43059 Alpha occ. eigenvalues -- -0.43058 -0.36446 -0.33384 -0.33383 Alpha virt. eigenvalues -- 0.09886 0.15436 0.15474 0.15475 0.18448 Alpha virt. eigenvalues -- 0.18450 0.24898 0.49854 0.55185 0.55189 Alpha virt. eigenvalues -- 0.61661 0.61663 0.67898 0.84930 0.84933 Alpha virt. eigenvalues -- 0.85719 0.89012 0.89013 0.93343 1.06084 Alpha virt. eigenvalues -- 1.32695 1.32699 1.44217 1.69787 1.69792 Alpha virt. eigenvalues -- 1.89326 2.03021 2.03026 2.04099 2.04109 Alpha virt. eigenvalues -- 2.04593 2.04651 2.26743 2.26744 2.33459 Alpha virt. eigenvalues -- 2.47314 2.47322 2.65351 2.72486 2.76015 Alpha virt. eigenvalues -- 2.76018 2.87399 2.87407 3.09011 3.19201 Alpha virt. eigenvalues -- 3.34763 3.34775 3.48841 3.48847 4.32227 Alpha virt. eigenvalues -- 4.58207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879112 0.373334 0.388079 0.388071 0.388072 -0.037404 2 C 0.373334 4.879074 -0.037422 -0.037416 -0.037412 0.388091 3 H 0.388079 -0.037422 0.614291 -0.031291 -0.031291 0.005241 4 H 0.388071 -0.037416 -0.031291 0.614291 -0.031290 -0.004530 5 H 0.388072 -0.037412 -0.031291 -0.031290 0.614282 -0.004531 6 H -0.037404 0.388091 0.005241 -0.004530 -0.004531 0.614223 7 H -0.037431 0.388074 -0.004537 -0.004535 0.005242 -0.031290 8 H -0.037430 0.388073 -0.004539 0.005242 -0.004533 -0.031292 7 8 1 C -0.037431 -0.037430 2 C 0.388074 0.388073 3 H -0.004537 -0.004539 4 H -0.004535 0.005242 5 H 0.005242 -0.004533 6 H -0.031290 -0.031292 7 H 0.614293 -0.031276 8 H -0.031276 0.614296 Mulliken charges: 1 1 C -0.304403 2 C -0.304395 3 H 0.101468 4 H 0.101459 5 H 0.101461 6 H 0.101492 7 H 0.101460 8 H 0.101459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000016 2 C 0.000016 APT charges: 1 1 C 0.124056 2 C 0.124021 3 H -0.041350 4 H -0.041361 5 H -0.041355 6 H -0.041309 7 H -0.041349 8 H -0.041353 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000010 2 C 0.000010 Electronic spatial extent (au): = 109.0983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5294 YY= -14.7541 ZZ= -14.7542 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5168 YY= 0.2585 ZZ= 0.2584 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0002 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0002 XXZ= -0.0014 XZZ= 0.0004 YZZ= -0.0001 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.7167 YYYY= -29.8248 ZZZZ= -29.8227 XXXY= 0.0000 XXXZ= -0.0018 YYYX= 0.2763 YYYZ= 0.0001 ZZZX= -1.2559 ZZZY= 0.0001 XXYY= -19.1708 XXZZ= -19.1700 YYZZ= -9.9411 XXYZ= 0.0001 YYXZ= 1.2549 ZZXY= -0.2763 N-N= 4.208013878428D+01 E-N=-2.679058494223D+02 KE= 7.887624273069D+01 Exact polarizability: 24.465 0.000 23.773 0.000 0.000 23.771 Approx polarizability: 28.496 0.000 31.136 0.000 0.000 31.131 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 --- -0.0005 -0.0005 0.0001 89.6275 89.9392 422.8671 Low frequencies --- 542.0011 925.9096 926.0301 Diagonal vibrational polarizability: 0.2200785 0.4132042 0.4130537 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 -- 542.0011 925.9096 926.0301 Red. masses -- 1.0078 1.0571 1.0571 Frc consts -- 0.1744 0.5340 0.5341 IR Inten -- 0.0000 3.1865 3.1873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 3 1 0.00 -0.41 0.03 0.51 0.00 0.15 0.02 0.22 -0.01 4 1 0.00 0.23 0.34 -0.28 0.04 0.20 0.43 0.17 0.03 5 1 0.00 0.18 -0.37 -0.23 -0.02 0.21 -0.45 0.17 -0.03 6 1 0.00 -0.41 0.03 0.51 0.00 0.15 0.02 0.22 -0.01 7 1 0.00 0.18 -0.37 -0.23 -0.02 0.21 -0.45 0.17 -0.03 8 1 0.00 0.23 0.34 -0.27 0.04 0.20 0.43 0.17 0.03 4 5 6 A A A Frequencies -- 1077.8717 1283.6225 1283.6652 Red. masses -- 2.8182 1.4890 1.4891 Frc consts -- 1.9291 1.4455 1.4457 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 0.00 0.03 0.15 0.00 0.15 -0.03 2 6 -0.29 0.00 0.00 0.00 -0.03 -0.15 0.00 -0.15 0.03 3 1 0.37 0.00 0.03 -0.49 -0.03 -0.05 0.06 -0.26 0.02 4 1 0.37 0.02 -0.01 0.20 -0.12 -0.21 -0.46 -0.10 -0.06 5 1 0.37 -0.02 -0.01 0.30 0.06 -0.20 0.40 -0.11 0.12 6 1 -0.37 0.00 -0.03 0.49 0.03 0.05 -0.06 0.26 -0.02 7 1 -0.37 0.02 0.01 -0.30 -0.06 0.20 -0.40 0.11 -0.12 8 1 -0.37 -0.02 0.02 -0.20 0.12 0.21 0.46 0.10 0.06 7 8 9 A A A Frequencies -- 1456.7679 1492.9653 1531.4117 Red. masses -- 1.1989 1.3359 1.0170 Frc consts -- 1.4991 1.7544 1.4053 IR Inten -- 0.2450 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.12 0.00 0.00 0.00 -0.01 0.01 2 6 0.09 0.00 0.00 -0.12 0.00 0.00 0.00 0.01 -0.01 3 1 -0.37 -0.01 -0.16 -0.36 -0.01 -0.18 0.19 0.37 0.05 4 1 -0.37 -0.14 0.09 -0.36 -0.15 0.10 -0.28 -0.15 -0.02 5 1 -0.37 0.15 0.07 -0.36 0.16 0.08 0.09 0.17 -0.43 6 1 -0.37 -0.01 -0.16 0.36 0.01 0.18 -0.19 -0.37 -0.05 7 1 -0.37 0.15 0.07 0.36 -0.16 -0.08 -0.09 -0.17 0.43 8 1 -0.37 -0.14 0.09 0.36 0.15 -0.10 0.28 0.15 0.02 10 11 12 A A A Frequencies -- 1531.4185 1540.7994 1540.8346 Red. masses -- 1.0170 1.0618 1.0618 Frc consts -- 1.4053 1.4851 1.4852 IR Inten -- 0.0000 5.4028 5.4043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.04 0.02 0.00 0.02 0.04 2 6 0.00 0.01 0.01 0.00 -0.04 0.02 0.00 0.02 0.04 3 1 -0.22 0.31 -0.11 0.10 0.47 0.02 0.20 -0.21 0.13 4 1 -0.06 0.25 0.41 -0.22 -0.08 0.11 -0.02 -0.30 -0.42 5 1 0.27 -0.17 0.09 0.13 0.12 -0.41 -0.18 0.22 -0.22 6 1 0.22 -0.31 0.11 0.09 0.47 0.02 0.20 -0.21 0.13 7 1 -0.28 0.17 -0.09 0.13 0.12 -0.41 -0.18 0.22 -0.22 8 1 0.06 -0.25 -0.41 -0.22 -0.08 0.11 -0.02 -0.30 -0.42 13 14 15 A A A Frequencies -- 2851.6464 2852.8610 2895.0389 Red. masses -- 1.0369 1.0336 1.1000 Frc consts -- 4.9679 4.9564 5.4317 IR Inten -- 0.0664 65.5516 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 0.01 2 6 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.06 -0.01 3 1 -0.14 0.03 0.39 0.13 -0.03 -0.37 0.00 -0.02 -0.01 4 1 -0.14 0.33 -0.22 0.13 -0.31 0.21 -0.18 0.38 -0.27 5 1 -0.14 -0.36 -0.17 0.13 0.33 0.16 0.17 0.41 0.21 6 1 0.13 -0.03 -0.36 0.14 -0.03 -0.39 0.00 0.02 0.00 7 1 0.14 0.34 0.16 0.14 0.36 0.17 -0.18 -0.41 -0.21 8 1 0.14 -0.31 0.21 0.14 -0.33 0.22 0.18 -0.39 0.27 16 17 18 A A A Frequencies -- 2895.4506 2924.6857 2925.0911 Red. masses -- 1.1000 1.1038 1.1038 Frc consts -- 5.4332 5.5628 5.5644 IR Inten -- 0.0095 80.0812 80.0360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 0.00 0.07 -0.01 0.00 0.01 0.07 2 6 0.00 0.01 0.06 0.00 0.07 -0.01 0.00 0.01 0.07 3 1 -0.20 0.04 0.54 0.00 0.01 0.01 0.20 -0.04 -0.53 4 1 0.10 -0.23 0.14 0.18 -0.39 0.27 -0.10 0.22 -0.14 5 1 0.10 0.25 0.11 -0.18 -0.41 -0.21 -0.10 -0.25 -0.11 6 1 0.20 -0.04 -0.54 0.00 0.01 0.01 0.21 -0.04 -0.54 7 1 -0.10 -0.25 -0.10 -0.18 -0.41 -0.21 -0.11 -0.25 -0.11 8 1 -0.10 0.22 -0.13 0.18 -0.38 0.27 -0.10 0.22 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 23.57594 88.34086 88.34223 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.67382 0.98045 0.98043 Rotational constants (GHZ): 76.55013 20.42929 20.42897 Zero-point vibrational energy 194262.0 (Joules/Mol) 46.42973 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 779.82 1332.18 1332.35 1550.81 1846.84 (Kelvin) 1846.91 2095.96 2148.04 2203.36 2203.37 2216.86 2216.91 4102.88 4104.63 4165.31 4165.90 4207.97 4208.55 Zero-point correction= 0.073990 (Hartree/Particle) Thermal correction to Energy= 0.077195 Thermal correction to Enthalpy= 0.078139 Thermal correction to Gibbs Free Energy= 0.051062 Sum of electronic and zero-point Energies= -79.762336 Sum of electronic and thermal Energies= -79.759132 Sum of electronic and thermal Enthalpies= -79.758188 Sum of electronic and thermal Free Energies= -79.785265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.440 9.092 56.988 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.848 Vibrational 46.663 3.130 1.006 Vibration 1 0.897 1.157 0.561 Q Log10(Q) Ln(Q) Total Bot 0.325942D-23 -23.486860 -54.080493 Total V=0 0.351828D+11 10.546331 24.283824 Vib (Bot) 0.103690D-33 -33.984261 -78.251653 Vib (Bot) 1 0.291761D+00 -0.534972 -1.231819 Vib (V=0) 0.111926D+01 0.048929 0.112663 Vib (V=0) 1 0.107890D+01 0.032981 0.075942 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.485563D+04 3.686246 8.487895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024310631 0.000006867 -0.000010912 2 6 0.024271378 0.000003606 0.000090708 3 1 0.002007789 -0.000996688 -0.013431158 4 1 0.002021133 -0.011136707 0.007575055 5 1 0.002024474 0.012127950 0.005850793 6 1 -0.002013332 0.000994196 0.013377154 7 1 -0.002000049 -0.012153903 -0.005861885 8 1 -0.002000763 0.011154679 -0.007589754 ------------------------------------------------------------------- Cartesian Forces: Max 0.024310631 RMS 0.009773581 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 --- 0.01120 0.03781 0.03782 0.06680 0.08774 Eigenvalues --- 0.08774 0.11099 0.11099 0.14323 0.14324 Eigenvalues --- 0.15959 0.25871 0.41492 0.60666 0.60683 Eigenvalues --- 0.71512 0.71530 0.80499 Angle between quadratic step and forces= 47.01 degrees. Linear search not attempted -- first point. TrRot= -0.000017 0.000005 0.000036 0.000000 -0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.41750 -0.02431 0.00000 -0.02655 -0.02657 -1.44407 Y1 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00001 Z1 -0.00006 -0.00001 0.00000 0.00004 0.00007 0.00001 X2 1.41756 0.02427 0.00000 0.02646 0.02644 1.44400 Y2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Z2 -0.00009 0.00009 0.00000 0.00016 0.00020 0.00012 X3 -2.16414 0.00201 0.00000 -0.03303 -0.03306 -2.19720 Y3 0.14598 -0.00100 0.00000 -0.00370 -0.00369 0.14228 Z3 1.96918 -0.01343 0.00000 -0.05006 -0.05003 1.91914 X4 -2.16459 0.00202 0.00000 -0.03260 -0.03261 -2.19720 Y4 1.63238 -0.01114 0.00000 -0.04148 -0.04147 1.59091 Z4 -1.11086 0.00758 0.00000 0.02811 0.02813 -1.08273 X5 -2.16469 0.00202 0.00000 -0.03253 -0.03254 -2.19723 Y5 -1.77826 0.01213 0.00000 0.04514 0.04515 -1.73312 Z5 -0.85810 0.00585 0.00000 0.02174 0.02176 -0.83634 X6 2.16493 -0.00201 0.00000 0.03239 0.03238 2.19731 Y6 -0.14608 0.00099 0.00000 0.00372 0.00373 -0.14235 Z6 -1.96884 0.01338 0.00000 0.04983 0.04988 -1.91896 X7 2.16405 -0.00200 0.00000 0.03302 0.03300 2.19705 Y7 1.77848 -0.01215 0.00000 -0.04530 -0.04530 1.73318 Z7 0.85823 -0.00586 0.00000 -0.02182 -0.02177 0.83646 X8 2.16409 -0.00200 0.00000 0.03298 0.03296 2.19705 Y8 -1.63236 0.01115 0.00000 0.04154 0.04155 -1.59081 Z8 1.11125 -0.00759 0.00000 -0.02828 -0.02823 1.08302 Item Value Threshold Converged? 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78,-0.00068690,0.00007904,-0.03938728,0.08918595,-0.11464774,-0.000240 59,-0.00055944,0.00072898,0.00022557,-0.00038635,0.00150098,-0.0001745 6,0.00003477,-0.00017996,-0.01051769,0.02291248,-0.01446217,0.00572693 ,-0.01031326,0.00736854,0.04442841,-0.10018723,0.11961232||0.02431063, -0.00000687,0.00001091,-0.02427138,-0.00000361,-0.00009071,-0.00200779 ,0.00099669,0.01343116,-0.00202113,0.01113671,-0.00757505,-0.00202447, -0.01212795,-0.00585079,0.00201333,-0.00099420,-0.01337715,0.00200005, 0.01215390,0.00586188,0.00200076,-0.01115468,0.00758975|||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) 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 Sat Nov 15 12:19:40 2014.