Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-21385.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 21386. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 24-Oct-2005 ****************************************** %chk=tdiliethene.com ------------------------------------------------------- # mp2/6-31+g(d) guess=read geom=checkpoint freq=noraman ------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- trans-dilithioethene -------------------- Redundant internal coordinates taken from checkpoint file: tdiliethene.com Charge = 0 Multiplicity = 1 C,0,-0.5879555542,0.,0.3605527059 H,0,-0.5061505988,0.,1.479376156 C,0,0.5879555542,0.,-0.3605527059 H,0,0.5061505988,0.,-1.479376156 Li,0,1.4026979923,0.,1.3324070737 Li,0,-1.4026979923,0.,-1.3324070737 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1218 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3794 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.2152 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.8788 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1218 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.8788 calculate D2E/DX2 analytically ! ! R7 R(3,6) 2.2152 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.3361 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 59.7961 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 158.4825 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 141.7214 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 117.3361 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 158.4825 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 59.7961 calculate D2E/DX2 analytically ! ! A8 A(5,3,6) 141.7214 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.587956 0.000000 0.360553 2 1 0 -0.506151 0.000000 1.479376 3 6 0 0.587956 0.000000 -0.360553 4 1 0 0.506151 0.000000 -1.479376 5 3 0 1.402698 0.000000 1.332407 6 3 0 -1.402698 0.000000 -1.332407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121810 0.000000 3 C 1.379406 2.140656 0.000000 4 H 2.140656 3.127134 1.121810 0.000000 5 Li 2.215221 1.914498 1.878808 2.951258 0.000000 6 Li 1.878808 2.951258 2.215221 1.914498 3.869300 6 6 Li 0.000000 Stoichiometry C2H2Li2 Framework group C2H[SGH(C2H2Li2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581948 0.370171 0.000000 2 1 0 -1.551462 -0.194187 0.000000 3 6 0 0.581948 -0.370171 0.000000 4 1 0 1.551462 0.194187 0.000000 5 3 0 -0.581948 -1.845049 0.000000 6 3 0 0.581948 1.845049 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3719073 9.3310439 7.3387670 Standard basis: 6-31+G(d) (6D, 7F) There are 30 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 136 primitive gaussians, 80 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.3113494926 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 30 10 10 30 NBsUse= 80 1.00D-06 NBFU= 30 10 10 30 Initial guess read from the checkpoint file: tdiliethene.com Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) Virtual (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AG) (BU) 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. SCF Done: E(RHF) = -91.6993980790 A.U. after 1 cycles Convg = 0.8782D-09 -V/T = 2.0015 S**2 = 0.0000 ExpMin= 7.40D-03 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 80 NBasis= 80 NAE= 10 NBE= 10 NFC= 4 NFV= 0 NROrb= 76 NOA= 6 NOB= 6 NVA= 70 NVB= 70 **** Warning!!: The largest alpha MO coefficient is 0.24026908D+02 Disk-based method using ON**2 memory for 6 occupieds at a time. Permanent disk used for amplitudes= 598675 words. Estimated scratch disk usage= 3471680 words. Actual scratch disk usage= 3471680 words. JobTyp=1 Pass 1: I= 5 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1610930513D-01 E2= -0.3585631364D-01 alpha-beta T2 = 0.9300651644D-01 E2= -0.2125488415D+00 beta-beta T2 = 0.1610930513D-01 E2= -0.3585631364D-01 ANorm= 0.1060766292D+01 E2 = -0.2842614688D+00 EUMP2 = -0.91983659547790D+02 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 6071438. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 18 vectors were produced by pass 6. 7 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 136 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 6291456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 980000 In DefCFB: NBatch= 1, ICI= 10, ICA= 70, LFMax= 14 Large arrays: LIAPS= 17920000, LIARS= 7448000 words. Semi-Direct transformation. ModeAB= 4 MOrb= 10 LenV= 6022215 LASXX= 2321710 LTotXX= 2321710 LenRXX= 4729410 LTotAB= 2407700 MaxLAS= 1417600 LenRXY= 0 NonZer= 7051120 LenScr= 12083200 LnRSAI= 1417600 LnScr1= 2834432 LExtra= 0 Total= 21064642 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 10. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1610930513D-01 E2= -0.3585631364D-01 alpha-beta T2 = 0.9300651644D-01 E2= -0.2125488415D+00 beta-beta T2 = 0.1610930513D-01 E2= -0.3585631364D-01 ANorm= 0.1500150077D+01 E2= -0.2842614688D+00 EUMP2= -0.91983659547790D+02 DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Would need an additional 5029514 words for in-memory AO integral storage. DD1Dir will call FoFDir 1 times, MxPair= 110 NAB= 55 NAA= 0 NBB= 0 NumPrc= 1. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 110 IRICut= 110 DoRegI=T DoRafI=T ISym2E=-1 JSym2E=1. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) Virtual (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.15083 -11.14949 -2.41585 -2.41583 -0.92848 Alpha occ. eigenvalues -- -0.66430 -0.47243 -0.40944 -0.29086 -0.22081 Alpha virt. eigenvalues -- 0.00451 0.00597 0.02016 0.02019 0.02281 Alpha virt. eigenvalues -- 0.02390 0.02786 0.02907 0.05127 0.06044 Alpha virt. eigenvalues -- 0.09336 0.09468 0.09697 0.10162 0.11743 Alpha virt. eigenvalues -- 0.12565 0.14181 0.16969 0.17589 0.21936 Alpha virt. eigenvalues -- 0.23404 0.24121 0.25669 0.25819 0.27960 Alpha virt. eigenvalues -- 0.28859 0.29370 0.31185 0.33119 0.34331 Alpha virt. eigenvalues -- 0.35490 0.40265 0.44396 0.58252 0.60039 Alpha virt. eigenvalues -- 0.60225 0.62924 0.66219 0.68688 0.71384 Alpha virt. eigenvalues -- 0.73956 0.78987 0.81191 0.83904 1.03217 Alpha virt. eigenvalues -- 1.06727 1.10328 1.15058 1.15949 1.16817 Alpha virt. eigenvalues -- 1.29493 1.31488 1.39084 1.39976 1.49326 Alpha virt. eigenvalues -- 1.50837 1.76554 1.84107 2.09546 2.13457 Alpha virt. eigenvalues -- 2.27278 2.40248 2.44034 2.55775 2.73027 Alpha virt. eigenvalues -- 2.77661 2.93547 3.17900 4.74992 4.80300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153004 0.216963 0.457006 -0.036058 0.243613 0.057380 2 H 0.216963 0.655893 -0.036058 0.006829 0.149804 -0.071930 3 C 0.457006 -0.036058 5.153004 0.216963 0.057380 0.243613 4 H -0.036058 0.006829 0.216963 0.655893 -0.071930 0.149804 5 Li 0.243613 0.149804 0.057380 -0.071930 2.941161 -0.333435 6 Li 0.057380 -0.071930 0.243613 0.149804 -0.333435 2.941161 Mulliken atomic charges: 1 1 C -0.091907 2 H 0.078500 3 C -0.091907 4 H 0.078500 5 Li 0.013408 6 Li 0.013408 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013408 2 H 0.000000 3 C -0.013408 4 H 0.000000 5 Li 0.013408 6 Li 0.013408 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.446749 2 H -0.179221 3 C -0.446748 4 H -0.179221 5 Li 0.625969 6 Li 0.625969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.625969 2 H 0.000000 3 C -0.625969 4 H 0.000000 5 Li 0.625969 6 Li 0.625969 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 150.0329 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= -19.5907 YY= -0.9153 ZZ= -22.5235 XY= 14.1489 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2475 YY= 13.4278 ZZ= -8.1803 XY= 14.1489 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.4445 YYYY= -22.6166 ZZZZ= -43.4008 XXXY= 9.4663 XXXZ= 0.0000 YYYX= 54.2496 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.9750 XXZZ= -23.2232 YYZZ= -27.9003 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3771 N-N= 4.531134949262D+01 E-N=-3.053504170615D+02 KE= 9.156554064472D+01 Symmetry AG KE= 4.629764340460D+01 Symmetry BG KE= 9.919326388033D-32 Symmetry AU KE= 1.608464361348D+00 Symmetry BU KE= 4.365943287877D+01 Exact polarizability: 60.816 -12.602 105.844 0.000 0.000 43.743 Approx polarizability: 44.715 -3.523 55.150 0.000 0.000 30.846 Full mass-weighted force constant matrix: Low frequencies --- -17.8351 -0.0005 0.0003 0.0004 5.6143 18.5174 Low frequencies --- 151.9033 295.4247 433.9774 Diagonal vibrational polarizability: 19.1245488 51.8148634 165.5518582 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 AU BU AG Frequencies -- 151.9033 295.4247 433.9774 Red. masses -- 6.8234 7.5639 5.9101 Frc consts -- 0.0928 0.3889 0.6558 IR Inten -- 141.6091 173.4312 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 0.26 -0.20 0.00 -0.12 -0.19 0.00 2 1 0.00 0.00 0.30 0.18 -0.10 0.00 -0.01 -0.37 0.00 3 6 0.00 0.00 0.30 0.26 -0.20 0.00 0.12 0.19 0.00 4 1 0.00 0.00 0.30 0.18 -0.10 0.00 0.01 0.37 0.00 5 3 0.00 0.00 -0.56 -0.47 0.36 0.00 -0.01 0.56 0.00 6 3 0.00 0.00 -0.56 -0.47 0.36 0.00 0.01 -0.56 0.00 4 5 6 BG BU AG Frequencies -- 504.0622 724.2842 752.5577 Red. masses -- 1.3816 6.8551 4.0561 Frc consts -- 0.2068 2.1188 1.3534 IR Inten -- 0.0000 237.5429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.18 0.24 0.00 0.12 0.22 0.00 2 1 0.00 0.00 0.69 0.23 0.19 0.00 -0.05 0.54 0.00 3 6 0.00 0.00 0.12 0.18 0.24 0.00 -0.12 -0.22 0.00 4 1 0.00 0.00 -0.69 0.23 0.19 0.00 0.05 -0.54 0.00 5 3 0.00 0.00 -0.05 -0.35 -0.44 0.00 0.30 0.23 0.00 6 3 0.00 0.00 0.05 -0.35 -0.44 0.00 -0.30 -0.23 0.00 7 8 9 AU BU AG Frequencies -- 1057.0132 1128.8165 1263.7002 Red. masses -- 1.0849 1.0661 1.3031 Frc consts -- 0.7142 0.8003 1.2261 IR Inten -- 16.5052 137.2532 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.02 -0.04 0.00 0.01 0.11 0.00 2 1 0.00 0.00 0.70 -0.33 0.63 0.00 0.38 -0.59 0.00 3 6 0.00 0.00 -0.06 0.02 -0.04 0.00 -0.01 -0.11 0.00 4 1 0.00 0.00 0.70 -0.33 0.63 0.00 -0.38 0.59 0.00 5 3 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 6 3 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 10 11 12 AG BU AG Frequencies -- 1380.1859 2790.8185 2818.7316 Red. masses -- 7.3271 1.0864 1.0834 Frc consts -- 8.2235 4.9856 5.0714 IR Inten -- 0.0000 688.1928 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.48 -0.24 0.00 -0.05 -0.03 0.00 -0.05 -0.02 0.00 2 1 0.44 -0.13 0.00 0.62 0.33 0.00 0.62 0.33 0.00 3 6 -0.48 0.24 0.00 -0.05 -0.03 0.00 0.05 0.02 0.00 4 1 -0.44 0.13 0.00 0.62 0.33 0.00 -0.62 -0.33 0.00 5 3 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 3 -0.02 -0.02 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 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 3 and mass 7.01600 Atom 6 has atomic number 3 and mass 7.01600 Molecular mass: 40.04766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 52.50629 193.41257 245.91886 X 0.27704 0.96086 0.00000 Y 0.96086 -0.27704 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.64959 0.44782 0.35220 Rotational constants (GHZ): 34.37191 9.33104 7.33877 Zero-point vibrational energy 79560.5 (Joules/Mol) 19.01541 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 218.55 425.05 624.40 725.23 1042.08 (Kelvin) 1082.76 1520.80 1624.11 1818.18 1985.78 4015.36 4055.52 Zero-point correction= 0.030303 (Hartree/Particle) Thermal correction to Energy= 0.034970 Thermal correction to Enthalpy= 0.035914 Thermal correction to Gibbs Free Energy= 0.005341 Sum of electronic and zero-point Energies= -91.953357 Sum of electronic and thermal Energies= -91.948690 Sum of electronic and thermal Enthalpies= -91.947746 Sum of electronic and thermal Free Energies= -91.978319 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.944 14.553 64.346 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.990 Rotational 0.889 2.981 21.062 Vibrational 20.166 8.592 6.294 Vibration 1 0.619 1.901 2.648 Vibration 2 0.690 1.682 1.443 Vibration 3 0.795 1.396 0.846 Vibration 4 0.859 1.241 0.648 Q Log10(Q) Ln(Q) Total Bot 0.349434D-02 -2.456635 -5.656611 Total V=0 0.303210D+12 11.481744 26.437692 Vib (Bot) 0.392179D-13 -13.406516 -30.869644 Vib (Bot) 1 0.133412D+01 0.125194 0.288270 Vib (Bot) 2 0.645388D+00 -0.190179 -0.437903 Vib (Bot) 3 0.400244D+00 -0.397675 -0.915681 Vib (Bot) 4 0.324880D+00 -0.488277 -1.124300 Vib (V=0) 0.340301D+01 0.531863 1.224659 Vib (V=0) 1 0.192474D+01 0.284371 0.654789 Vib (V=0) 2 0.131641D+01 0.119391 0.274909 Vib (V=0) 3 0.114046D+01 0.057082 0.131436 Vib (V=0) 4 0.109628D+01 0.039921 0.091920 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.996141D+07 6.998321 16.114229 Rotational 0.894459D+04 3.951560 9.098804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384697 0.000000000 0.000567828 2 1 0.000001086 0.000000000 -0.000419790 3 6 0.000384697 0.000000000 -0.000567828 4 1 -0.000001086 0.000000000 0.000419790 5 3 0.000047246 0.000000000 0.000033675 6 3 -0.000047246 0.000000000 -0.000033675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567828 RMS 0.000268744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000418593 RMS 0.000172545 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27786 R2 0.01409 0.30741 R3 -0.00027 0.01271 0.02626 R4 0.00494 0.00992 -0.01560 0.06883 R5 0.00426 0.01409 -0.00534 0.00212 0.27786 R6 0.00212 0.00992 0.00070 0.02346 0.00494 R7 -0.00534 0.01271 0.00795 0.00070 -0.00027 A1 0.01181 0.03640 -0.00233 0.01425 0.00402 A2 0.01146 0.04844 0.00585 0.00086 0.00106 A3 -0.00419 0.03637 -0.00375 0.01242 0.00029 A4 -0.00728 -0.08482 -0.00209 -0.01329 -0.00135 A5 0.00402 0.03640 -0.01056 0.01756 0.01181 A6 0.00029 0.03637 0.00197 0.00033 -0.00419 A7 0.00106 0.04844 -0.00164 -0.00838 0.01146 A8 -0.00135 -0.08482 -0.00033 0.00805 -0.00728 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 A1 A2 A3 R6 0.06883 R7 -0.01560 0.02626 A1 0.01756 -0.01056 0.03463 A2 -0.00838 -0.00164 0.02857 0.03547 A3 0.00033 0.00197 -0.01586 -0.01570 0.02827 A4 0.00805 -0.00033 -0.01271 -0.01977 -0.01257 A5 0.01425 -0.00233 0.01081 0.00354 0.00541 A6 0.01242 -0.00375 0.00541 0.00263 0.00529 A7 0.00086 0.00585 0.00354 0.00460 0.00263 A8 -0.01329 -0.00209 -0.00894 -0.00724 -0.00793 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.03234 A5 -0.00894 0.03463 A6 -0.00793 -0.01586 0.02827 A7 -0.00724 0.02857 -0.01570 0.03547 A8 0.01516 -0.01271 -0.01257 -0.01977 0.03234 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.07058 Eigenvalues --- 0.01821 0.03082 0.06592 0.06900 0.07058 Eigenvalues --- 0.07315 0.10860 0.27486 0.27789 0.39630 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 39.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071626 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11991 -0.00042 0.00000 -0.00148 -0.00148 2.11844 R2 2.60670 0.00031 0.00000 0.00107 0.00107 2.60777 R3 4.18616 0.00008 0.00000 0.00170 0.00170 4.18786 R4 3.55043 0.00000 0.00000 0.00043 0.00043 3.55087 R5 2.11991 -0.00042 0.00000 -0.00148 -0.00148 2.11844 R6 3.55043 0.00000 0.00000 0.00043 0.00043 3.55087 R7 4.18616 0.00008 0.00000 0.00170 0.00170 4.18786 A1 2.04790 -0.00002 0.00000 -0.00052 -0.00052 2.04738 A2 1.04364 0.00001 0.00000 -0.00013 -0.00013 1.04351 A3 2.76604 0.00006 0.00000 0.00016 0.00016 2.76620 A4 2.47350 -0.00007 0.00000 -0.00003 -0.00003 2.47347 A5 2.04790 -0.00002 0.00000 -0.00052 -0.00052 2.04738 A6 2.76604 0.00006 0.00000 0.00016 0.00016 2.76620 A7 1.04364 0.00001 0.00000 -0.00013 -0.00013 1.04351 A8 2.47350 -0.00007 0.00000 -0.00003 -0.00003 2.47347 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-9.394781D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1218 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.3794 -DE/DX = 0.0003 ! ! R3 R(1,5) 2.2152 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.8788 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1218 -DE/DX = -0.0004 ! ! R6 R(3,5) 1.8788 -DE/DX = 0.0 ! ! R7 R(3,6) 2.2152 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 117.3361 -DE/DX = 0.0 ! ! A2 A(2,1,5) 59.7961 -DE/DX = 0.0 ! ! A3 A(2,1,6) 158.4825 -DE/DX = 0.0001 ! ! A4 A(5,1,6) 141.7214 -DE/DX = -0.0001 ! ! A5 A(1,3,4) 117.3361 -DE/DX = 0.0 ! ! A6 A(4,3,5) 158.4825 -DE/DX = 0.0001 ! ! A7 A(4,3,6) 59.7961 -DE/DX = 0.0 ! ! A8 A(5,3,6) 141.7214 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-SMB09\Freq\RMP2-FC\6-31+G(d)\C2H2Li2\SMB\24-Oct-2005\0\\# MP2 /6-31+G(D) GUESS=READ GEOM=CHECKPOINT FREQ=NORAMAN\\trans-dilithioethe ne\\0,1\C,-0.5879555542,0.,0.3605527059\H,-0.5061505988,0.,1.479376156 \C,0.5879555542,0.,-0.3605527059\H,0.5061505988,0.,-1.479376156\Li,1.4 026979923,0.,1.3324070737\Li,-1.4026979923,0.,-1.3324070737\\Version=A M64L-G03RevC.02\State=1-AG\HF=-91.6993981\MP2=-91.9836595\RMSD=8.782e- 10\RMSF=2.687e-04\Dipole=0.,0.,0.\DipoleDeriv=-0.7480946,0.,-0.0265522 ,0.,-0.6194597,0.,0.0025699,0.,0.0273088,0.0315152,0.,-0.2762305,0.,0. 0440528,0.,-0.0459825,0.,-0.6132303,-0.7480945,0.,-0.0265523,0.,-0.619 4597,0.,0.0025698,0.,0.0273087,0.0315152,0.,-0.2762305,0.,0.0440528,0. ,-0.0459823,0.,-0.6132303,0.7165794,0.,0.3027827,0.,0.575407,0.,0.0434 126,0.,0.5859216,0.7165793,0.,0.3027827,0.,0.575407,0.,0.0434125,0.,0. 5859216\Polar=107.1138908,0.,43.7425899,10.0009068,0.,59.5463364\PG=C0 2H [SGH(C2H2Li2)]\NImag=0\\0.36860921,0.,0.03649667,-0.11160607,0.,0.5 2101630,-0.03504421,0.,-0.03515253,0.04818371,0.,-0.02674110,0.,0.,0.0 2310574,-0.01404451,0.,-0.25466796,0.00385307,0.,0.27852736,-0.3082243 4,0.,0.15171844,-0.00277088,0.,0.00205509,0.36860921,0.,0.00625067,0., 0.,-0.01230797,0.,0.,0.03649667,0.15171844,0.,-0.17877792,0.03077156,0 .,-0.01539335,-0.11160607,0.,0.52101630,-0.00277088,0.,0.03077156,-0.0 0228507,0.,0.00211413,-0.03504421,0.,-0.03515253,0.04818371,0.,-0.0123 0797,0.,0.,0.01622499,0.,0.,-0.02674110,0.,0.,0.02310574,0.00205510,0. ,-0.01539335,0.00211412,0.,-0.00457838,-0.01404451,0.,-0.25466795,0.00 385306,0.,0.27852735,-0.00968535,0.,-0.01319229,-0.00832125,0.,0.00284 137,-0.01288443,0.,-0.02253911,0.00023770,0.,0.00318086,0.03293260,0., 0.00195834,0.,0.,-0.00192450,0.,0.,-0.00565660,0.,0.,0.00164284,0.,0., 0.00293338,-0.00055864,0.,0.00330960,0.00402604,0.,-0.00232660,-0.0275 6431,0.,-0.07548667,-0.00561227,0.,-0.00156107,0.02938001,0.,0.0767504 1,-0.01288443,0.,-0.02253911,0.00023770,0.,0.00318086,-0.00968536,0.,- 0.01319229,-0.00832125,0.,0.00284137,-0.00227927,0.,0.00032916,0.03293 260,0.,-0.00565660,0.,0.,0.00164284,0.,0.,0.00195834,0.,0.,-0.00192450 ,0.,0.,0.00104655,0.,0.,0.00293338,-0.02756431,0.,-0.07548667,-0.00561 227,0.,-0.00156107,-0.00055864,0.,0.00330960,0.00402604,0.,-0.00232661 ,0.00032916,0.,-0.00068567,0.02938001,0.,0.07675041\\0.00038470,0.,-0. 00056783,-0.00000109,0.,0.00041979,-0.00038470,0.,0.00056783,0.0000010 9,0.,-0.00041979,-0.00004725,0.,-0.00003367,0.00004725,0.,0.00003367\\ \@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 2 minutes 9.8 seconds. File lengths (MBytes): RWF= 232 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 24 10:00:57 2005.