Entering Gaussian System, Link 0=g03 Input=i0002.gjf Output=i0002.log Initial command: l1.exe .\gxx.inp i0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 19-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 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=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- Carbon Disulfide ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. S 0. 0. 1.56311 S 0. 0. -1.56311 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000001 2 16 0 0.000000 0.000000 1.563113 3 16 0 0.000000 0.000000 -1.563113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 S 1.563114 0.000000 3 S 1.563112 3.126226 0.000000 Stoichiometry CS2 Framework group C*V[C*(SCS)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.563113 3 16 0 0.000000 0.000000 -1.563113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.2347120 3.2347120 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 2.953855912431 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S2 Shell 6 SP 6 bf 17 - 20 0.000000000000 0.000000000000 2.953855912431 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S2 Shell 7 SP 3 bf 21 - 24 0.000000000000 0.000000000000 2.953855912431 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S2 Shell 8 SP 1 bf 25 - 28 0.000000000000 0.000000000000 2.953855912431 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 0.000000000000 0.000000000000 2.953855912431 0.6500000000D+00 0.1000000000D+01 Atom S3 Shell 10 S 6 bf 35 - 35 0.000000000000 0.000000000000 -2.953855413239 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S3 Shell 11 SP 6 bf 36 - 39 0.000000000000 0.000000000000 -2.953855413239 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S3 Shell 12 SP 3 bf 40 - 43 0.000000000000 0.000000000000 -2.953855413239 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S3 Shell 13 SP 1 bf 44 - 47 0.000000000000 0.000000000000 -2.953855413239 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S3 Shell 14 D 1 bf 48 - 53 0.000000000000 0.000000000000 -2.953855413239 0.6500000000D+00 0.1000000000D+01 There are 28 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 108.3329845890 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 28 3 11 11 NBsUse= 53 1.00D-06 NBFU= 28 3 11 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. 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. Keep R1 integrals in memory in canonical form, NReq= 1582162. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -834.488868405 A.U. after 13 cycles Convg = 0.1427D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 53 NOA= 19 NOB= 19 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1455147. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 7.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 60 with in-core refinement. Isotropic polarizability for W= 0.000000 42.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -88.91659 -88.91659 -10.31782 -7.97993 -7.97987 Alpha occ. eigenvalues -- -5.94363 -5.94355 -5.93844 -5.93844 -5.93842 Alpha occ. eigenvalues -- -5.93842 -0.86408 -0.77510 -0.51197 -0.43330 Alpha occ. eigenvalues -- -0.39168 -0.39168 -0.27776 -0.27776 Alpha virt. eigenvalues -- -0.07493 -0.07493 0.04924 0.12137 0.17604 Alpha virt. eigenvalues -- 0.29367 0.31951 0.31951 0.33893 0.37607 Alpha virt. eigenvalues -- 0.37607 0.54114 0.58608 0.58608 0.65655 Alpha virt. eigenvalues -- 0.65655 0.73992 0.73992 0.74924 0.74924 Alpha virt. eigenvalues -- 0.91291 0.93123 0.93123 1.00512 1.03796 Alpha virt. eigenvalues -- 1.28172 1.64056 1.64056 1.94791 1.94791 Alpha virt. eigenvalues -- 2.66144 3.87490 3.90767 4.23370 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (SG)--O (SG)--O EIGENVALUES -- -88.91659 -88.91659 -10.31782 -7.97993 -7.97987 1 1 C 1S 0.00000 0.00007 0.99284 0.00000 -0.00064 2 2S 0.00000 0.00037 0.04864 0.00000 -0.00121 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00006 0.00000 0.00000 0.00042 0.00000 6 3S 0.00000 -0.00029 -0.01208 0.00000 0.00243 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00098 0.00001 0.00000 0.00980 0.00000 10 4XX 0.00000 0.00010 -0.00965 0.00000 -0.00043 11 4YY 0.00000 0.00010 -0.00965 0.00000 -0.00043 12 4ZZ 0.00000 -0.00040 -0.00811 0.00000 -0.00031 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S -0.69898 0.70970 -0.00002 0.19773 -0.19790 17 2S -0.01041 0.01062 0.00001 -0.72253 0.72278 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00007 -0.00003 -0.00012 0.00400 -0.00428 21 3S 0.01701 -0.01722 0.00008 -0.05609 0.05489 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00022 -0.00009 0.00065 0.00278 -0.00063 25 4S -0.00161 0.00191 0.00304 0.00596 -0.01006 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ -0.00009 0.00004 -0.00206 0.00139 0.00016 29 5XX -0.00594 0.00613 -0.00013 0.01260 -0.01299 30 5YY -0.00594 0.00613 -0.00013 0.01260 -0.01299 31 5ZZ -0.00591 0.00622 -0.00083 0.01133 -0.01209 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 S 1S 0.70969 0.69898 -0.00002 -0.19786 -0.19777 36 2S 0.01057 0.01046 0.00001 0.72302 0.72229 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00007 0.00003 0.00012 0.00400 0.00427 40 3S -0.01727 -0.01696 0.00008 0.05612 0.05485 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ -0.00022 0.00009 -0.00065 0.00278 0.00063 44 4S 0.00164 0.00189 0.00304 -0.00596 -0.01005 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ -0.00009 -0.00004 0.00206 0.00139 -0.00016 48 5XX 0.00603 0.00604 -0.00013 -0.01261 -0.01298 49 5YY 0.00603 0.00604 -0.00013 -0.01261 -0.01298 50 5ZZ 0.00600 0.00613 -0.00083 -0.01133 -0.01209 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SG)--O (SG)--O (PI)--O (PI)--O (PI)--O EIGENVALUES -- -5.94363 -5.94355 -5.93844 -5.93844 -5.93842 1 1 C 1S 0.00000 0.00092 0.00000 0.00000 0.00000 2 2S 0.00000 0.00064 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00067 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00066 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00366 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00069 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.02177 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00016 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00016 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00123 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00103 0.00000 15 4YZ 0.00000 0.00000 0.00103 0.00000 0.00000 16 2 S 1S -0.00132 -0.00125 0.00000 0.00000 0.00000 17 2S 0.00443 0.00485 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.70021 0.70158 19 2PY 0.00000 0.00000 -0.70021 0.00000 0.00000 20 2PZ 0.69982 0.70053 0.00000 0.00000 0.00000 21 3S -0.00129 0.00095 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02091 0.02047 23 3PY 0.00000 0.00000 -0.02091 0.00000 0.00000 24 3PZ 0.02580 0.02257 0.00000 0.00000 0.00000 25 4S -0.01127 -0.00287 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00627 -0.00554 27 4PY 0.00000 0.00000 0.00627 0.00000 0.00000 28 4PZ -0.00053 -0.00423 0.00000 0.00000 0.00000 29 5XX -0.00014 0.00044 0.00000 0.00000 0.00000 30 5YY -0.00014 0.00044 0.00000 0.00000 0.00000 31 5ZZ -0.00316 -0.00216 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00041 -0.00033 34 5YZ 0.00000 0.00000 0.00041 0.00000 0.00000 35 3 S 1S 0.00132 -0.00125 0.00000 0.00000 0.00000 36 2S -0.00443 0.00485 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.70149 0.70030 38 2PY 0.00000 0.00000 0.70149 0.00000 0.00000 39 2PZ 0.70011 -0.70023 0.00000 0.00000 0.00000 40 3S 0.00129 0.00095 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.02095 0.02044 42 3PY 0.00000 0.00000 0.02095 0.00000 0.00000 43 3PZ 0.02581 -0.02256 0.00000 0.00000 0.00000 44 4S 0.01127 -0.00286 0.00000 0.00000 0.00000 45 4PX 0.00000 0.00000 0.00000 -0.00628 -0.00553 46 4PY 0.00000 0.00000 -0.00628 0.00000 0.00000 47 4PZ -0.00053 0.00423 0.00000 0.00000 0.00000 48 5XX 0.00014 0.00044 0.00000 0.00000 0.00000 49 5YY 0.00014 0.00044 0.00000 0.00000 0.00000 50 5ZZ 0.00316 -0.00216 0.00000 0.00000 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 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0.79655 43 3PZ 0.00000 0.00000 0.57726 44 4S 0.00000 0.00000 0.00000 0.27376 45 4PX 0.25028 0.00000 0.00000 0.00000 0.20329 46 4PY 0.00000 0.25028 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.08123 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 0.00248 0.00000 49 5YY 0.00000 0.00000 0.00000 0.00248 0.00000 50 5ZZ 0.00000 0.00000 0.00000 -0.01482 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.20329 47 4PZ 0.00000 0.03424 48 5XX 0.00000 0.00000 0.00318 49 5YY 0.00000 0.00000 0.00106 0.00318 50 5ZZ 0.00000 0.00000 -0.00124 -0.00124 0.01038 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 51 5XY 0.00000 52 5XZ 0.00000 0.00478 53 5YZ 0.00000 0.00000 0.00478 Gross orbital populations: 1 1 1 C 1S 1.99222 2 2S 0.76382 3 2PX 0.53617 4 2PY 0.53617 5 2PZ 0.81277 6 3S 0.61789 7 3PX 0.39336 8 3PY 0.39336 9 3PZ -0.00778 10 4XX -0.02504 11 4YY -0.02504 12 4ZZ 0.02662 13 4XY 0.00000 14 4XZ 0.01774 15 4YZ 0.01774 16 2 S 1S 1.99864 17 2S 1.98834 18 2PX 1.99026 19 2PY 1.99026 20 2PZ 1.98765 21 3S 1.44815 22 3PX 1.04823 23 3PY 1.04823 24 3PZ 0.87747 25 4S 0.50863 26 4PX 0.47382 27 4PY 0.47382 28 4PZ 0.13176 29 5XX -0.01982 30 5YY -0.01982 31 5ZZ 0.02126 32 5XY 0.00000 33 5XZ 0.01405 34 5YZ 0.01405 35 3 S 1S 1.99864 36 2S 1.98834 37 2PX 1.99026 38 2PY 1.99026 39 2PZ 1.98765 40 3S 1.44815 41 3PX 1.04823 42 3PY 1.04823 43 3PZ 0.87747 44 4S 0.50863 45 4PX 0.47382 46 4PY 0.47382 47 4PZ 0.13176 48 5XX -0.01982 49 5YY -0.01982 50 5ZZ 0.02126 51 5XY 0.00000 52 5XZ 0.01405 53 5YZ 0.01405 Condensed to atoms (all electrons): 1 2 3 1 C 5.042431 0.503776 0.503776 2 S 0.503776 15.561302 -0.090069 3 S 0.503776 -0.090069 15.561301 Mulliken atomic charges: 1 1 C -0.049983 2 S 0.024991 3 S 0.024991 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049983 2 S 0.024991 3 S 0.024991 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.798844 2 S -0.399422 3 S -0.399422 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.798844 2 S -0.399422 3 S -0.399422 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 347.2539 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= -31.0984 YY= -31.0984 ZZ= -29.3266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5906 YY= -0.5906 ZZ= 1.1813 XY= 0.0000 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= -38.2998 YYYY= -38.2998 ZZZZ= -377.3277 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.7666 XXZZ= -75.7075 YYZZ= -75.7075 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.083329845890D+02 E-N=-2.197274102518D+03 KE= 8.315283234432D+02 Symmetry A1 KE= 6.780617797094D+02 Symmetry A2 KE=-5.435934238753D-51 Symmetry B1 KE= 7.673327186692D+01 Symmetry B2 KE= 7.673327186692D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -88.91659 120.97878 2 (SG)--O -88.91659 120.97860 3 (SG)--O -10.31782 15.88370 4 (SG)--O -7.97993 18.49851 5 (SG)--O -7.97987 18.50191 6 (SG)--O -5.94363 17.48591 7 (SG)--O -5.94355 17.50201 8 (PI)--O -5.93844 17.52119 9 (PI)--O -5.93844 17.52119 10 (PI)--O -5.93842 17.52474 11 (PI)--O -5.93842 17.52474 12 (SG)--O -0.86408 2.16880 13 (SG)--O -0.77510 2.46268 14 (SG)--O -0.51197 2.40625 15 (SG)--O -0.43330 2.16374 16 (PI)--O -0.39168 1.43112 17 (PI)--O -0.39168 1.43112 18 (PI)--O -0.27776 1.88959 19 (PI)--O -0.27776 1.88959 20 (PI)--V -0.07493 1.70417 21 (PI)--V -0.07493 1.70417 22 (SG)--V 0.04924 1.98265 23 (SG)--V 0.12137 1.07887 24 (SG)--V 0.17604 1.74377 25 (SG)--V 0.29367 1.96043 26 (PI)--V 0.31951 2.15503 27 (PI)--V 0.31951 2.15503 28 (SG)--V 0.33893 2.44587 29 (PI)--V 0.37607 2.10981 30 (PI)--V 0.37607 2.10981 31 (SG)--V 0.54114 3.13519 32 (PI)--V 0.58608 2.29490 33 (PI)--V 0.58608 2.29490 34 (PI)--V 0.65655 2.22845 35 (PI)--V 0.65655 2.22845 36 (DLTA)--V 0.73992 2.25573 37 (DLTA)--V 0.73992 2.25573 38 (DLTA)--V 0.74924 2.27509 39 (DLTA)--V 0.74924 2.27509 40 (SG)--V 0.91291 1.93648 41 (PI)--V 0.93123 2.33719 42 (PI)--V 0.93123 2.33719 43 (SG)--V 1.00512 2.63127 44 (SG)--V 1.03796 2.89230 45 (SG)--V 1.28172 4.04903 46 (DLTA)--V 1.64056 2.83600 47 (DLTA)--V 1.64056 2.83600 48 (PI)--V 1.94791 3.46154 49 (PI)--V 1.94791 3.46154 50 (SG)--V 2.66144 5.27109 51 (SG)--V 3.87490 12.69493 52 (SG)--V 3.90767 13.01500 53 (SG)--V 4.23370 10.47769 Total kinetic energy from orbitals= 8.315283234432D+02 Exact polarizability: 20.284 0.000 20.284 0.000 0.000 85.430 Approx polarizability: 28.691 0.000 28.691 0.000 0.000 222.634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000231 2 16 0.000000000 0.000000000 -0.000003592 3 16 0.000000000 0.000000000 0.000003360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001641 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) 0.000000( 7) 2 S 0.000000( 2) 0.000000( 5) -0.000004( 8) 3 S 0.000000( 3) 0.000000( 6) 0.000003( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000003592 RMS 0.000001641 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 108.3329845890 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 108.3329845890 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 1582107. SCF Done: E(RB+HF-LYP) = -834.488904624 A.U. after 7 cycles Convg = 0.2528D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 53 NOA= 19 NOB= 19 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454894. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 42.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91660 -88.91660 -10.31782 -7.97994 -7.97988 Alpha occ. eigenvalues -- -5.94364 -5.94356 -5.93845 -5.93844 -5.93842 Alpha occ. eigenvalues -- -5.93842 -0.86409 -0.77510 -0.51198 -0.43331 Alpha occ. eigenvalues -- -0.39169 -0.39169 -0.27777 -0.27777 Alpha virt. eigenvalues -- -0.07494 -0.07494 0.04924 0.12136 0.17601 Alpha virt. eigenvalues -- 0.29359 0.31946 0.31951 0.33901 0.37607 Alpha virt. eigenvalues -- 0.37614 0.54114 0.58608 0.58608 0.65654 Alpha virt. eigenvalues -- 0.65654 0.73992 0.73992 0.74923 0.74924 Alpha virt. eigenvalues -- 0.91290 0.93123 0.93124 1.00512 1.03796 Alpha virt. eigenvalues -- 1.28172 1.64056 1.64056 1.94791 1.94791 Alpha virt. eigenvalues -- 2.66144 3.87489 3.90767 4.23370 Condensed to atoms (all electrons): 1 2 3 1 C 5.042533 0.503721 0.503721 2 S 0.503721 15.561388 -0.090096 3 S 0.503721 -0.090096 15.561388 Mulliken atomic charges: 1 1 C -0.049975 2 S 0.024987 3 S 0.024987 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049975 2 S 0.024987 3 S 0.024987 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.798935 2 S -0.399468 3 S -0.399468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.798935 2 S -0.399468 3 S -0.399468 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 347.2543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0974 Y= 0.0000 Z= 0.0000 Tot= 0.0974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0987 YY= -31.0986 ZZ= -29.3266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5908 YY= -0.5906 ZZ= 1.1814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1618 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0539 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.2440 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3010 YYYY= -38.3002 ZZZZ= -377.3287 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.7669 XXZZ= -75.7083 YYZZ= -75.7078 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.083329845890D+02 E-N=-2.197273879630D+03 KE= 8.315282601238D+02 Exact polarizability: 20.285 0.000 20.285 0.000 0.000 85.434 Approx polarizability: 28.691 0.000 28.691 0.000 0.000 222.635 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181907 0.000000000 0.000000233 2 16 -0.000090953 0.000000000 -0.000001689 3 16 -0.000090954 0.000000000 0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181907 RMS 0.000074267 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 108.3329845890 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 108.3329845890 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 1582107. SCF Done: E(RB+HF-LYP) = -834.488904624 A.U. after 7 cycles Convg = 0.2528D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 53 NOA= 19 NOB= 19 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454894. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 42.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91660 -88.91660 -10.31782 -7.97994 -7.97988 Alpha occ. eigenvalues -- -5.94364 -5.94356 -5.93845 -5.93844 -5.93842 Alpha occ. eigenvalues -- -5.93842 -0.86409 -0.77510 -0.51198 -0.43331 Alpha occ. eigenvalues -- -0.39169 -0.39169 -0.27777 -0.27777 Alpha virt. eigenvalues -- -0.07494 -0.07494 0.04924 0.12136 0.17601 Alpha virt. eigenvalues -- 0.29359 0.31946 0.31951 0.33901 0.37607 Alpha virt. eigenvalues -- 0.37614 0.54114 0.58608 0.58608 0.65654 Alpha virt. eigenvalues -- 0.65654 0.73992 0.73992 0.74923 0.74924 Alpha virt. eigenvalues -- 0.91290 0.93123 0.93124 1.00512 1.03796 Alpha virt. eigenvalues -- 1.28172 1.64056 1.64056 1.94791 1.94791 Alpha virt. eigenvalues -- 2.66144 3.87489 3.90767 4.23370 Condensed to atoms (all electrons): 1 2 3 1 C 5.042533 0.503721 0.503721 2 S 0.503721 15.561388 -0.090096 3 S 0.503721 -0.090096 15.561388 Mulliken atomic charges: 1 1 C -0.049975 2 S 0.024987 3 S 0.024987 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049975 2 S 0.024987 3 S 0.024987 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.798935 2 S -0.399468 3 S -0.399468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.798935 2 S -0.399468 3 S -0.399468 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 347.2543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0974 Z= 0.0000 Tot= 0.0974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0986 YY= -31.0987 ZZ= -29.3266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5906 YY= -0.5908 ZZ= 1.1814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1618 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0539 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2440 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3002 YYYY= -38.3010 ZZZZ= -377.3287 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.7669 XXZZ= -75.7078 YYZZ= -75.7083 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.083329845890D+02 E-N=-2.197273879630D+03 KE= 8.315282601238D+02 Exact polarizability: 20.285 0.000 20.285 0.000 0.000 85.434 Approx polarizability: 28.691 0.000 28.691 0.000 0.000 222.635 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000181907 0.000000233 2 16 0.000000000 -0.000090953 -0.000001689 3 16 0.000000000 -0.000090954 0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181907 RMS 0.000074267 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 108.3329845890 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 108.3329846041 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 1582107. SCF Done: E(RB+HF-LYP) = -834.489020948 A.U. after 8 cycles Convg = 0.6961D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 53 NOA= 19 NOB= 19 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454894. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 42.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91676 -88.91649 -10.31781 -7.98000 -7.97987 Alpha occ. eigenvalues -- -5.94374 -5.94351 -5.93849 -5.93849 -5.93843 Alpha occ. eigenvalues -- -5.93843 -0.86410 -0.77511 -0.51201 -0.43329 Alpha occ. eigenvalues -- -0.39170 -0.39170 -0.27778 -0.27778 Alpha virt. eigenvalues -- -0.07494 -0.07494 0.04911 0.12144 0.17603 Alpha virt. eigenvalues -- 0.29343 0.31939 0.31939 0.33918 0.37618 Alpha virt. eigenvalues -- 0.37618 0.54114 0.58609 0.58609 0.65653 Alpha virt. eigenvalues -- 0.65653 0.73986 0.73986 0.74926 0.74927 Alpha virt. eigenvalues -- 0.91291 0.93122 0.93122 1.00512 1.03796 Alpha virt. eigenvalues -- 1.28171 1.64056 1.64056 1.94791 1.94791 Alpha virt. eigenvalues -- 2.66143 3.87487 3.90766 4.23370 Condensed to atoms (all electrons): 1 2 3 1 C 5.042650 0.498843 0.508550 2 S 0.498843 15.591372 -0.090061 3 S 0.508550 -0.090061 15.531313 Mulliken atomic charges: 1 1 C -0.050043 2 S -0.000155 3 S 0.050198 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050043 2 S -0.000155 3 S 0.050198 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.798616 2 S -0.425339 3 S -0.373277 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.798616 2 S -0.425339 3 S -0.373277 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 347.2558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4103 Tot= 0.4103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0989 YY= -31.0989 ZZ= -29.3283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5902 YY= -0.5902 ZZ= 1.1804 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2368 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3016 YYYY= -38.3016 ZZZZ= -377.3520 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.7672 XXZZ= -75.7104 YYZZ= -75.7104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.083329846041D+02 E-N=-2.197273267824D+03 KE= 8.315280461777D+02 Exact polarizability: 20.285 0.000 20.285 0.000 0.000 85.425 Approx polarizability: 28.691 0.000 28.691 0.000 0.000 222.594 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.004892299 2 16 0.000000000 0.000000000 0.002477094 3 16 0.000000000 0.000000000 0.002415205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004892299 RMS 0.001997326 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 108.3329845890 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 53 RedAO= T NBF= 53 NBsUse= 53 1.00D-06 NBFU= 53 The nuclear repulsion energy is now 108.3329845739 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 1582107. SCF Done: E(RB+HF-LYP) = -834.489020945 A.U. after 8 cycles Convg = 0.6961D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 53 NOA= 19 NOB= 19 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1454894. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 42.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91676 -88.91649 -10.31781 -7.98000 -7.97987 Alpha occ. eigenvalues -- -5.94374 -5.94351 -5.93849 -5.93849 -5.93843 Alpha occ. eigenvalues -- -5.93843 -0.86410 -0.77511 -0.51201 -0.43329 Alpha occ. eigenvalues -- -0.39170 -0.39170 -0.27778 -0.27778 Alpha virt. eigenvalues -- -0.07494 -0.07494 0.04911 0.12144 0.17603 Alpha virt. eigenvalues -- 0.29343 0.31939 0.31939 0.33918 0.37618 Alpha virt. eigenvalues -- 0.37618 0.54114 0.58609 0.58609 0.65653 Alpha virt. eigenvalues -- 0.65653 0.73986 0.73986 0.74926 0.74927 Alpha virt. eigenvalues -- 0.91291 0.93122 0.93122 1.00512 1.03796 Alpha virt. eigenvalues -- 1.28171 1.64056 1.64056 1.94791 1.94791 Alpha virt. eigenvalues -- 2.66143 3.87487 3.90766 4.23370 Condensed to atoms (all electrons): 1 2 3 1 C 5.042650 0.508550 0.498843 2 S 0.508550 15.531314 -0.090061 3 S 0.498843 -0.090061 15.591372 Mulliken atomic charges: 1 1 C -0.050043 2 S 0.050197 3 S -0.000155 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050043 2 S 0.050197 3 S -0.000155 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.798616 2 S -0.373277 3 S -0.425339 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.798616 2 S -0.373277 3 S -0.425339 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 347.2558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4103 Tot= 0.4103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0989 YY= -31.0989 ZZ= -29.3283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5902 YY= -0.5902 ZZ= 1.1804 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2368 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3487 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3016 YYYY= -38.3016 ZZZZ= -377.3520 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.7672 XXZZ= -75.7104 YYZZ= -75.7104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.083329845739D+02 E-N=-2.197273267802D+03 KE= 8.315280461811D+02 Exact polarizability: 20.285 0.000 20.285 0.000 0.000 85.425 Approx polarizability: 28.691 0.000 28.691 0.000 0.000 222.594 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.004892762 2 16 0.000000000 0.000000000 -0.002415436 3 16 0.000000000 0.000000000 -0.002477326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004892762 RMS 0.001997515 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.2352187352D-12 Isotropic polarizability= 42.00 Bohr**3. 1 2 3 1 0.202849D+02 2 0.000000D+00 0.202849D+02 3 0.000000D+00 0.000000D+00 0.854308D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.5815436304D-09 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 5 D= 6.0386919339D-04 Max difference in off-diagonal hyperpolarizabilities= 4.3349999900D-09 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 -0.138720D-05 2 0.000000D+00 -0.138669D-05 3 0.000000D+00 0.000000D+00 -0.127800D-03 Full mass-weighted force constant matrix: Low frequencies --- 0.0041 0.0043 0.0051 5.4160 5.4160 404.9968 Low frequencies --- 404.9968 673.8138 1557.3520 Diagonal vibrational polarizability: 0.1467341 0.1467341 7.1765487 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000614 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 PI PI SG Frequencies -- 404.9968 404.9968 673.8138 Red. masses -- 13.3142 13.3142 31.9721 Frc consts -- 1.2867 1.2867 8.5526 IR Inten -- 0.8943 0.8943 0.0000 Raman Activ -- 0.0000 0.0000 22.6137 Depolar (P) -- 0.0000 0.0000 0.2751 Depolar (U) -- 0.0000 0.0000 0.4315 Atom AN X Y Z X Y Z X Y Z 1 6 0.97 0.05 0.00 -0.05 0.97 0.00 0.00 0.00 0.00 2 16 -0.18 -0.01 0.00 0.01 -0.18 0.00 0.00 0.00 0.71 3 16 -0.18 -0.01 0.00 0.01 -0.18 0.00 0.00 0.00 -0.71 4 SG Frequencies -- 1557.3520 Red. masses -- 13.3142 Frc consts -- 19.0256 IR Inten -- 646.7793 Raman Activ -- 0.0000 Depolar (P) -- 0.1875 Depolar (U) -- 0.3158 Atom AN X Y Z 1 6 0.00 0.00 0.97 2 16 0.00 0.00 -0.18 3 16 0.00 0.00 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Molecular mass: 75.94414 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 557.92949 557.92949 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.15524 Rotational constant (GHZ): 3.234712 Zero-point vibrational energy 18190.2 (Joules/Mol) 4.34756 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 582.70 582.70 969.47 2240.68 (Kelvin) Zero-point correction= 0.006928 (Hartree/Particle) Thermal correction to Energy= 0.010025 Thermal correction to Enthalpy= 0.010969 Thermal correction to Gibbs Free Energy= -0.016658 Sum of electronic and zero-point Energies= -834.481940 Sum of electronic and thermal Energies= -834.478843 Sum of electronic and thermal Enthalpies= -834.477899 Sum of electronic and thermal Free Energies= -834.505526 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.291 8.828 58.146 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.898 Rotational 0.592 1.987 17.011 Vibrational 4.810 3.860 2.237 Vibration 1 0.770 1.459 0.944 Vibration 2 0.770 1.459 0.944 Q Log10(Q) Ln(Q) Total Bot 0.459095D+08 7.661903 17.642183 Total V=0 0.705797D+11 10.848680 24.980008 Vib (Bot) 0.918923D-03 -3.036721 -6.992308 Vib (Bot) 1 0.438478D+00 -0.358052 -0.824446 Vib (Bot) 2 0.438478D+00 -0.358052 -0.824446 Vib (V=0) 0.141272D+01 0.150056 0.345517 Vib (V=0) 1 0.116503D+01 0.066336 0.152745 Vib (V=0) 2 0.116503D+01 0.066336 0.152745 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260134D+08 7.415197 17.074121 Rotational 0.192056D+04 3.283427 7.560370 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000231 2 16 0.000000000 0.000000000 -0.000003592 3 16 0.000000000 0.000000000 0.000003360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001641 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) 0.000000( 7) 2 S 0.000000( 2) 0.000000( 5) -0.000004( 8) 3 S 0.000000( 3) 0.000000( 6) 0.000003( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000003592 RMS 0.000001641 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.06272 Y1 0.00000 0.06272 Z1 0.00000 0.00000 0.92737 X2 -0.03136 0.00000 0.00000 0.01570 Y2 0.00000 -0.03136 0.00000 0.00000 0.01570 Z2 0.00000 0.00000 -0.46368 0.00000 0.00000 X3 -0.03136 0.00000 0.00000 0.01566 0.00000 Y3 0.00000 -0.03136 0.00000 0.00000 0.01566 Z3 0.00000 0.00000 -0.46369 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 0.50651 X3 0.00000 0.01570 Y3 0.00000 0.00000 0.01570 Z3 -0.04283 0.00000 0.00000 0.50651 Eigenvalues --- 0.09011 0.09011 0.54934 1.33238 Angle between quadratic step and forces= 2.01 degrees. Linear search not attempted -- first point. TrRot= 0.000000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.95386 0.00000 0.00000 -0.00001 -0.00001 2.95385 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.95386 0.00000 0.00000 0.00001 0.00001 -2.95385 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.202569D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1S2|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Carbon Disulfide||0,1|C,0.,0.,0.|S, 0.,0.,1.5631132255|S,0.,0.,-1.5631129613||Version=x86-Win32-G03RevB.04 |State=1-SG|HF=-834.4888684|RMSD=1.427e-009|RMSF=1.641e-006|Dipole=0., 0.,-0.0000006|DipoleDeriv=-0.0962762,0.,0.,0.,-0.0962762,0.,0.,0.,2.58 90849,0.048138,0.,0.,0.,0.048138,0.,0.,0.,-1.2945423,0.0481382,0.,0.,0 .,0.0481382,0.,0.,0.,-1.2945425|Polar=20.284918,0.,20.284918,0.,0.,85. 4308314|PolarDeriv=0.,0.,0.,-0.0000012,0.,0.,0.,0.,0.,0.,-0.0000012,0. ,0.0000008,0.,0.0000008,0.,0.,0.0000012,0.,0.,0.,11.0269567,0.,0.,0.,0 .,0.,0.,11.0269567,0.,1.0630583,0.,1.0630583,0.,0.,19.271396,0.,0.,0., -11.0269555,0.,0.,0.,0.,0.,0.,-11.0269555,0.,-1.0630591,0.,-1.0630591, 0.,0.,-19.2713972|HyperPolar=0.,0.,0.,0.,-0.0000014,0.,-0.0000014,0.,0 .,-0.0001278|PG=C*V [C*(S1C1S1)]|NImag=0||0.06271659,0.,0.06271659,0., 0.,0.92736939,-0.03135833,0.,0.,0.01569693,0.,-0.03135833,0.,0.,0.0156 9693,0.,0.,-0.46368432,0.,0.,0.50651245,-0.03135826,0.,0.,0.01566140,0 .,0.,0.01569686,0.,-0.03135826,0.,0.,0.01566140,0.,0.,0.01569686,0.,0. ,-0.46368507,0.,0.,-0.04282813,0.,0.,0.50651320||0.,0.,-0.00000023,0., 0.,0.00000359,0.,0.,-0.00000336|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 19:57:24 2010.