Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2592. 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 10-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; ------------------ Ethylene (CH2=CH2) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55485 0. 0.36718 H 0.52442 0. 1.45462 H 1.54389 0. -0.08586 C -0.55485 0. -0.36718 H -1.54389 0. 0.08586 H -0.52443 0. -1.45462 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 0.554847 0.000000 0.367183 2 1 0 0.524424 0.000000 1.454623 3 1 0 1.543890 0.000000 -0.085857 4 6 0 -0.554847 0.000000 -0.367184 5 1 0 -1.543885 0.000000 0.085863 6 1 0 -0.524427 0.000000 -1.454624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087865 0.000000 3 H 1.087866 1.847265 0.000000 4 C 1.330682 2.117500 2.117509 0.000000 5 H 2.117502 2.480203 3.092547 1.087865 0.000000 6 H 2.117502 3.092541 2.480214 1.087865 1.847268 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 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 0.665341 0.000000 2 1 0 -0.923635 1.240099 0.000000 3 1 0 0.923630 1.240112 0.000000 4 6 0 0.000000 -0.665341 0.000000 5 1 0 -0.923633 -1.240104 0.000000 6 1 0 0.923635 -1.240103 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9511609 30.0394201 24.9410315 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.257311834201 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 1.257311834201 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 1.257311834201 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.257311834201 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.745418030245 2.343447526786 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.745418030245 2.343447526786 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 1.745407216322 2.343471113154 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 1.745407216322 2.343471113154 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 0.000000000000 -1.257313153197 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 C4 Shell 10 SP 3 bf 21 - 24 0.000000000000 -1.257313153197 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 C4 Shell 11 SP 1 bf 25 - 28 0.000000000000 -1.257313153197 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 0.000000000000 -1.257313153197 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -1.745412819712 -2.343456093076 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -1.745412819712 -2.343456093076 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 1.745416879446 -2.343454632887 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 1.745416879446 -2.343454632887 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 30 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3303490538 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 30 8 NBsUse= 38 1.00D-06 NBFU= 30 8 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 (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') The electronic state of the initial guess is 1-A'. 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= 803849. 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) = -78.5874577490 A.U. after 10 cycles Convg = 0.5794D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 705683. 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. 17 vectors were produced by pass 4. 5 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 95 with in-core refinement. Isotropic polarizability for W= 0.000000 19.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18434 -10.18345 -0.75475 -0.57727 -0.46453 Alpha occ. eigenvalues -- -0.41652 -0.35305 -0.26668 Alpha virt. eigenvalues -- 0.01883 0.12234 0.14006 0.15740 0.24402 Alpha virt. eigenvalues -- 0.33252 0.48032 0.54841 0.56851 0.63727 Alpha virt. eigenvalues -- 0.65535 0.69915 0.84717 0.87193 0.93153 Alpha virt. eigenvalues -- 0.94087 1.10583 1.21517 1.46279 1.54516 Alpha virt. eigenvalues -- 1.83307 1.88979 1.98756 2.08832 2.28474 Alpha virt. eigenvalues -- 2.38648 2.70180 2.70560 4.09684 4.24614 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -10.18434 -10.18345 -0.75475 -0.57727 -0.46453 1 1 C 1S 0.70179 -0.70212 -0.16042 -0.12306 0.00000 2 2S 0.03439 -0.03518 0.31010 0.24741 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.33105 4 2PY 0.00030 0.00031 -0.10023 0.17209 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00603 0.01243 0.23285 0.23094 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12111 8 3PY -0.00072 -0.00202 -0.00431 0.06989 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00683 0.00656 -0.00016 0.01347 0.00000 11 4YY -0.00669 0.00628 0.00800 -0.00814 0.00000 12 4ZZ -0.00701 0.00682 -0.01673 -0.01134 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00610 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 H 1S -0.00029 0.00018 0.08429 0.14587 -0.15524 17 2S 0.00156 -0.00154 0.01781 0.06589 -0.11205 18 3 H 1S -0.00029 0.00018 0.08429 0.14587 0.15524 19 2S 0.00156 -0.00154 0.01781 0.06589 0.11205 20 4 C 1S 0.70177 0.70215 -0.16042 0.12306 0.00000 21 2S 0.03439 0.03519 0.31010 -0.24741 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.33106 23 2PY -0.00030 0.00031 0.10023 0.17209 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00602 -0.01243 0.23285 -0.23094 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.12111 27 3PY 0.00072 -0.00202 0.00431 0.06989 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00683 -0.00656 -0.00016 -0.01347 0.00000 30 4YY -0.00669 -0.00628 0.00800 0.00814 0.00000 31 4ZZ -0.00701 -0.00682 -0.01673 0.01134 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00610 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00029 -0.00018 0.08429 -0.14587 -0.15524 36 2S 0.00156 0.00154 0.01781 -0.06589 -0.11205 37 6 H 1S -0.00029 -0.00018 0.08429 -0.14587 0.15524 38 2S 0.00156 0.00154 0.01781 -0.06589 0.11205 6 7 8 9 10 (A')--O (A')--O (A")--O (A")--V (A')--V EIGENVALUES -- -0.41652 -0.35305 -0.26668 0.01883 0.12234 1 1 C 1S 0.01467 0.00000 0.00000 0.00000 -0.08175 2 2S -0.03265 0.00000 0.00000 0.00000 0.12700 3 2PX 0.00000 0.30940 0.00000 0.00000 0.00000 4 2PY 0.41407 0.00000 0.00000 0.00000 0.18359 5 2PZ 0.00000 0.00000 0.40147 0.41897 0.00000 6 3S -0.00313 0.00000 0.00000 0.00000 1.38015 7 3PX 0.00000 0.11692 0.00000 0.00000 0.00000 8 3PY 0.14147 0.00000 0.00000 0.00000 0.59158 9 3PZ 0.00000 0.00000 0.28448 0.63227 0.00000 10 4XX 0.01905 0.00000 0.00000 0.00000 -0.01386 11 4YY -0.00543 0.00000 0.00000 0.00000 0.00442 12 4ZZ 0.00050 0.00000 0.00000 0.00000 -0.00349 13 4XY 0.00000 0.03059 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01612 0.02506 0.00000 16 2 H 1S 0.12488 -0.19727 0.00000 0.00000 -0.04040 17 2S 0.10819 -0.19702 0.00000 0.00000 -0.97678 18 3 H 1S 0.12489 0.19727 0.00000 0.00000 -0.04040 19 2S 0.10819 0.19702 0.00000 0.00000 -0.97678 20 4 C 1S 0.01467 0.00000 0.00000 0.00000 -0.08175 21 2S -0.03264 0.00000 0.00000 0.00000 0.12700 22 2PX 0.00000 -0.30940 0.00000 0.00000 0.00000 23 2PY -0.41407 0.00000 0.00000 0.00000 -0.18359 24 2PZ 0.00000 0.00000 0.40147 -0.41897 0.00000 25 3S -0.00312 0.00000 0.00000 0.00000 1.38015 26 3PX 0.00000 -0.11692 0.00000 0.00000 0.00000 27 3PY -0.14147 0.00000 0.00000 0.00000 -0.59157 28 3PZ 0.00000 0.00000 0.28448 -0.63227 0.00000 29 4XX 0.01905 0.00000 0.00000 0.00000 -0.01387 30 4YY -0.00543 0.00000 0.00000 0.00000 0.00442 31 4ZZ 0.00050 0.00000 0.00000 0.00000 -0.00349 32 4XY 0.00000 0.03059 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.01612 0.02506 0.00000 35 5 H 1S 0.12489 0.19727 0.00000 0.00000 -0.04040 36 2S 0.10819 0.19702 0.00000 0.00000 -0.97678 37 6 H 1S 0.12488 -0.19727 0.00000 0.00000 -0.04040 38 2S 0.10819 -0.19702 0.00000 0.00000 -0.97679 11 12 13 14 15 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.14006 0.15740 0.24402 0.33252 0.48032 1 1 C 1S 0.00000 -0.11430 0.00000 0.07133 0.02036 2 2S 0.00000 0.16091 0.00000 -0.03333 0.19145 3 2PX 0.30467 0.00000 -0.32886 0.00000 0.00001 4 2PY 0.00000 0.11638 0.00000 0.19863 -0.56089 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 1.82637 0.00002 -2.97253 0.28654 7 3PX 0.70877 -0.00001 -1.65494 0.00000 -0.00001 8 3PY 0.00001 0.10497 -0.00001 2.84794 1.06310 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 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0.00000 0.00000 0.16186 29 4XX 0.00000 -0.00726 0.00000 0.00127 30 4YY 0.00000 0.00276 0.00000 -0.00025 0.00049 31 4ZZ 0.00000 0.00132 0.00000 -0.00010 0.00009 32 4XY -0.00863 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00917 0.00000 0.00000 35 5 H 1S -0.08373 -0.05500 0.00000 0.00867 -0.00237 36 2S -0.07321 -0.03967 0.00000 0.00585 -0.00200 37 6 H 1S 0.08373 -0.05500 0.00000 0.00867 -0.00237 38 2S 0.07321 -0.03967 0.00000 0.00585 -0.00200 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00195 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00052 35 5 H 1S -0.00600 0.01396 0.00000 0.00000 0.21399 36 2S -0.00203 0.01342 0.00000 0.00000 0.16177 37 6 H 1S -0.00600 -0.01396 0.00000 0.00000 -0.03807 38 2S -0.00203 -0.01342 0.00000 0.00000 -0.06328 36 37 38 36 2S 0.13548 37 6 H 1S -0.06328 0.21399 38 2S -0.07001 0.16177 0.13548 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05316 2 2S -0.01395 0.32172 3 2PX 0.00000 0.00000 0.41066 4 2PY 0.00000 0.00000 0.00000 0.42223 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32236 6 3S -0.02903 0.20924 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08691 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08095 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13014 10 4XX -0.00170 0.00312 0.00000 0.00000 0.00000 11 4YY -0.00150 0.00028 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01206 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 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00198 0.03198 0.07077 0.02678 0.00000 17 2S -0.00133 0.01756 0.04426 0.01526 0.00000 18 3 H 1S -0.00198 0.03198 0.07077 0.02678 0.00000 19 2S -0.00133 0.01756 0.04425 0.01527 0.00000 20 4 C 1S 0.00000 -0.00085 0.00000 -0.00396 0.00000 21 2S -0.00085 0.01516 0.00000 0.05058 0.00000 22 2PX 0.00000 0.00000 0.00335 0.00000 0.00000 23 2PY -0.00396 0.05058 0.00000 0.10290 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.03896 25 3S -0.00059 0.01127 0.00000 0.03289 0.00000 26 3PX 0.00000 0.00000 0.00194 0.00000 0.00000 27 3PY -0.00248 0.02643 0.00000 0.01548 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.05649 29 4XX 0.00000 -0.00078 0.00000 -0.00165 0.00000 30 4YY -0.00030 0.00320 0.00000 0.00139 0.00000 31 4ZZ 0.00000 -0.00047 0.00000 -0.00113 0.00000 32 4XY 0.00000 0.00000 0.00284 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00247 35 5 H 1S 0.00000 -0.00024 -0.00015 -0.00059 0.00000 36 2S 0.00020 -0.00323 -0.00241 -0.00661 0.00000 37 6 H 1S 0.00000 -0.00024 -0.00015 -0.00059 0.00000 38 2S 0.00020 -0.00323 -0.00241 -0.00661 0.00000 6 7 8 9 10 6 3S 0.21550 7 3PX 0.00000 0.05667 8 3PY 0.00000 0.00000 0.04984 9 3PZ 0.00000 0.00000 0.00000 0.16186 10 4XX 0.00395 0.00000 0.00000 0.00000 0.00127 11 4YY 0.00015 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00805 0.00000 0.00000 0.00000 -0.00003 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 H 1S 0.04000 0.03662 0.01497 0.00000 0.00315 17 2S 0.02680 0.03619 0.01220 0.00000 0.00240 18 3 H 1S 0.04000 0.03662 0.01497 0.00000 0.00315 19 2S 0.02680 0.03619 0.01220 0.00000 0.00240 20 4 C 1S -0.00059 0.00000 -0.00248 0.00000 0.00000 21 2S 0.01127 0.00000 0.02643 0.00000 -0.00078 22 2PX 0.00000 0.00194 0.00000 0.00000 0.00000 23 2PY 0.03289 0.00000 0.01548 0.00000 -0.00165 24 2PZ 0.00000 0.00000 0.00000 0.05649 0.00000 25 3S 0.00091 0.00000 0.02128 0.00000 -0.00170 26 3PX 0.00000 0.00117 0.00000 0.00000 0.00000 27 3PY 0.02128 0.00000 0.00119 0.00000 -0.00158 28 3PZ 0.00000 0.00000 0.00000 0.09495 0.00000 29 4XX -0.00170 0.00000 -0.00158 0.00000 0.00003 30 4YY 0.00266 0.00000 0.00018 0.00000 0.00000 31 4ZZ -0.00069 0.00000 -0.00085 0.00000 0.00001 32 4XY 0.00000 0.00092 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00149 0.00000 35 5 H 1S -0.00220 -0.00075 -0.00257 0.00000 0.00000 36 2S -0.00609 -0.00354 -0.00820 0.00000 0.00020 37 6 H 1S -0.00220 -0.00075 -0.00257 0.00000 0.00000 38 2S -0.00609 -0.00354 -0.00820 0.00000 0.00020 11 12 13 14 15 11 4YY 0.00049 12 4ZZ 0.00003 0.00101 13 4XY 0.00000 0.00000 0.00195 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 16 2 H 1S -0.00051 -0.00071 0.00368 0.00000 0.00000 17 2S -0.00075 -0.00071 0.00084 0.00000 0.00000 18 3 H 1S -0.00051 -0.00071 0.00368 0.00000 0.00000 19 2S -0.00075 -0.00071 0.00084 0.00000 0.00000 20 4 C 1S -0.00030 0.00000 0.00000 0.00000 0.00000 21 2S 0.00320 -0.00047 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00284 0.00000 0.00000 23 2PY 0.00139 -0.00113 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00247 25 3S 0.00266 -0.00069 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00092 0.00000 0.00000 27 3PY 0.00018 -0.00085 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00149 29 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 30 4YY 0.00003 -0.00007 0.00000 0.00000 0.00000 31 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00058 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 35 5 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 36 2S 0.00002 0.00007 0.00046 0.00000 0.00000 37 6 H 1S 0.00003 0.00000 0.00011 0.00000 0.00000 38 2S 0.00002 0.00007 0.00046 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21399 17 2S 0.10649 0.13548 18 3 H 1S -0.00053 -0.00842 0.21399 19 2S -0.00842 -0.02621 0.10649 0.13548 20 4 C 1S 0.00000 0.00020 0.00000 0.00020 2.05316 21 2S -0.00024 -0.00323 -0.00024 -0.00323 -0.01395 22 2PX -0.00015 -0.00241 -0.00015 -0.00241 0.00000 23 2PY -0.00059 -0.00661 -0.00059 -0.00661 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00220 -0.00609 -0.00220 -0.00608 -0.02903 26 3PX -0.00075 -0.00354 -0.00075 -0.00354 0.00000 27 3PY -0.00257 -0.00820 -0.00257 -0.00820 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00020 0.00000 0.00020 -0.00170 30 4YY 0.00003 0.00002 0.00003 0.00002 -0.00150 31 4ZZ 0.00000 0.00007 0.00000 0.00007 -0.00089 32 4XY 0.00011 0.00046 0.00011 0.00046 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00002 -0.00119 0.00000 0.00041 -0.00198 36 2S -0.00119 -0.00632 0.00041 0.00432 -0.00133 37 6 H 1S 0.00000 0.00041 -0.00002 -0.00119 -0.00198 38 2S 0.00041 0.00432 -0.00119 -0.00632 -0.00133 21 22 23 24 25 21 2S 0.32172 22 2PX 0.00000 0.41066 23 2PY 0.00000 0.00000 0.42223 24 2PZ 0.00000 0.00000 0.00000 0.32236 25 3S 0.20924 0.00000 0.00000 0.00000 0.21550 26 3PX 0.00000 0.08691 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08095 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.13014 0.00000 29 4XX 0.00312 0.00000 0.00000 0.00000 0.00395 30 4YY 0.00028 0.00000 0.00000 0.00000 0.00015 31 4ZZ -0.01206 0.00000 0.00000 0.00000 -0.00805 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03198 0.07077 0.02678 0.00000 0.04000 36 2S 0.01756 0.04426 0.01527 0.00000 0.02680 37 6 H 1S 0.03198 0.07077 0.02678 0.00000 0.04000 38 2S 0.01756 0.04426 0.01527 0.00000 0.02680 26 27 28 29 30 26 3PX 0.05667 27 3PY 0.00000 0.04984 28 3PZ 0.00000 0.00000 0.16186 29 4XX 0.00000 0.00000 0.00000 0.00127 30 4YY 0.00000 0.00000 0.00000 -0.00008 0.00049 31 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00003 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03662 0.01497 0.00000 0.00315 -0.00051 36 2S 0.03619 0.01220 0.00000 0.00240 -0.00075 37 6 H 1S 0.03662 0.01497 0.00000 0.00315 -0.00051 38 2S 0.03619 0.01220 0.00000 0.00240 -0.00075 31 32 33 34 35 31 4ZZ 0.00101 32 4XY 0.00000 0.00195 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00052 35 5 H 1S -0.00071 0.00368 0.00000 0.00000 0.21399 36 2S -0.00071 0.00084 0.00000 0.00000 0.10649 37 6 H 1S -0.00071 0.00368 0.00000 0.00000 -0.00053 38 2S -0.00071 0.00084 0.00000 0.00000 -0.00842 36 37 38 36 2S 0.13548 37 6 H 1S -0.00842 0.21399 38 2S -0.02621 0.10649 0.13548 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70505 3 2PX 0.73062 4 2PY 0.76938 5 2PZ 0.55042 6 3S 0.57484 7 3PX 0.28467 8 3PY 0.22325 9 3PZ 0.44493 10 4XX 0.01236 11 4YY 0.00406 12 4ZZ -0.02586 13 4XY 0.01530 14 4XZ 0.00000 15 4YZ 0.00465 16 2 H 1S 0.52914 17 2S 0.32817 18 3 H 1S 0.52914 19 2S 0.32817 20 4 C 1S 1.99171 21 2S 0.70505 22 2PX 0.73062 23 2PY 0.76938 24 2PZ 0.55042 25 3S 0.57484 26 3PX 0.28467 27 3PY 0.22325 28 3PZ 0.44493 29 4XX 0.01236 30 4YY 0.00406 31 4ZZ -0.02586 32 4XY 0.01530 33 4XZ 0.00000 34 4YZ 0.00465 35 5 H 1S 0.52914 36 2S 0.32817 37 6 H 1S 0.52914 38 2S 0.32817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914194 0.377482 0.377482 0.687169 -0.035470 -0.035470 2 H 0.377482 0.562452 -0.043575 -0.035470 -0.008720 0.005137 3 H 0.377482 -0.043575 0.562451 -0.035470 0.005137 -0.008720 4 C 0.687169 -0.035470 -0.035470 4.914193 0.377483 0.377482 5 H -0.035470 -0.008720 0.005137 0.377483 0.562451 -0.043574 6 H -0.035470 0.005137 -0.008720 0.377482 -0.043574 0.562451 Mulliken atomic charges: 1 1 C -0.285387 2 H 0.142693 3 H 0.142694 4 C -0.285387 5 H 0.142694 6 H 0.142693 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040759 2 H 0.020379 3 H 0.020380 4 C -0.040761 5 H 0.020381 6 H 0.020380 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.2288 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= -12.1212 YY= -11.9949 ZZ= -15.0321 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9282 YY= 1.0545 ZZ= -1.9827 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= -26.1887 YYYY= -66.7371 ZZZZ= -15.5788 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2639 XXZZ= -7.5245 YYZZ= -14.5878 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333034905384D+01 E-N=-2.480451098776D+02 KE= 7.776866569979D+01 Symmetry A' KE= 7.568187968760D+01 Symmetry A" KE= 2.086786012197D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -10.18434 15.87257 2 (A')--O -10.18345 15.88646 3 (A')--O -0.75475 1.53874 4 (A')--O -0.57727 1.27775 5 (A')--O -0.46453 0.93903 6 (A')--O -0.41652 1.27958 7 (A')--O -0.35305 1.04681 8 (A")--O -0.26668 1.04339 9 (A")--V 0.01883 1.23450 10 (A')--V 0.12234 0.90204 11 (A')--V 0.14006 0.90685 12 (A')--V 0.15740 1.13545 13 (A')--V 0.24402 0.96504 14 (A')--V 0.33252 1.09207 15 (A')--V 0.48032 1.44835 16 (A")--V 0.54841 1.98906 17 (A')--V 0.56851 1.55188 18 (A")--V 0.63727 2.26547 19 (A')--V 0.65535 1.52703 20 (A')--V 0.69915 2.58062 21 (A')--V 0.84717 2.45392 22 (A')--V 0.87193 2.93327 23 (A')--V 0.93153 2.76201 24 (A')--V 0.94087 2.56855 25 (A')--V 1.10583 2.33375 26 (A')--V 1.21517 2.18949 27 (A")--V 1.46279 2.65647 28 (A")--V 1.54516 2.65061 29 (A")--V 1.83307 2.97527 30 (A')--V 1.88979 3.08621 31 (A')--V 1.98756 3.45349 32 (A')--V 2.08832 3.41473 33 (A')--V 2.28474 3.57569 34 (A")--V 2.38648 3.61535 35 (A')--V 2.70180 4.13369 36 (A')--V 2.70560 4.84297 37 (A')--V 4.09684 10.07866 38 (A')--V 4.24614 9.99184 Total kinetic energy from orbitals= 7.776866569979D+01 Exact polarizability: 20.421 0.000 30.797 0.000 0.000 8.511 Approx polarizability: 25.298 0.000 46.726 0.000 0.000 11.017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513145 0.000000000 0.000339692 2 1 -0.000061778 0.000000000 -0.000248958 3 1 -0.000254899 0.000000000 0.000040287 4 6 -0.000511451 0.000000000 -0.000340456 5 1 0.000253353 0.000000000 -0.000040372 6 1 0.000061629 0.000000000 0.000249807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513145 RMS 0.000238119 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000513( 1) 0.000000( 7) 0.000340( 13) 2 H -0.000062( 2) 0.000000( 8) -0.000249( 14) 3 H -0.000255( 3) 0.000000( 9) 0.000040( 15) 4 C -0.000511( 4) 0.000000( 10) -0.000340( 16) 5 H 0.000253( 5) 0.000000( 11) -0.000040( 17) 6 H 0.000062( 6) 0.000000( 12) 0.000250( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000513145 RMS 0.000238119 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3303490538 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 33.3303490411 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= 803814. SCF Done: E(RB+HF-LYP) = -78.5874942114 A.U. after 7 cycles Convg = 0.3171D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 705157. 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. 2 vectors were produced by pass 6. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 19.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18435 -10.18346 -0.75476 -0.57728 -0.46454 Alpha occ. eigenvalues -- -0.41652 -0.35306 -0.26669 Alpha virt. eigenvalues -- 0.01882 0.12188 0.14050 0.15727 0.24414 Alpha virt. eigenvalues -- 0.33252 0.48030 0.54840 0.56850 0.63726 Alpha virt. eigenvalues -- 0.65536 0.69914 0.84713 0.87188 0.93157 Alpha virt. eigenvalues -- 0.94091 1.10582 1.21518 1.46278 1.54515 Alpha virt. eigenvalues -- 1.83306 1.88978 1.98756 2.08831 2.28474 Alpha virt. eigenvalues -- 2.38647 2.70179 2.70559 4.09683 4.24613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914258 0.378458 0.376385 0.687208 -0.034037 -0.036929 2 H 0.378458 0.552171 -0.043572 -0.034037 -0.008497 0.005137 3 H 0.376385 -0.043572 0.572926 -0.036929 0.005137 -0.008951 4 C 0.687208 -0.034037 -0.036929 4.914257 0.378458 0.376386 5 H -0.034037 -0.008497 0.005137 0.378458 0.552170 -0.043572 6 H -0.036929 0.005137 -0.008951 0.376386 -0.043572 0.572926 Mulliken atomic charges: 1 1 C -0.285343 2 H 0.150339 3 H 0.135003 4 C -0.285343 5 H 0.150340 6 H 0.135003 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040745 2 H 0.026212 3 H 0.014533 4 C -0.040745 5 H 0.026213 6 H 0.014532 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.2296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0981 Y= 0.0000 Z= 0.0000 Tot= 0.0981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1217 YY= -11.9954 ZZ= -15.0322 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9280 YY= 1.0544 ZZ= -1.9824 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2320 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1896 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0337 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1912 YYYY= -66.7397 ZZZZ= -15.5788 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2655 XXZZ= -7.5248 YYZZ= -14.5880 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333034904108D+01 E-N=-2.480450260868D+02 KE= 7.776865891876D+01 Exact polarizability: 20.421 0.000 30.796 0.000 0.000 8.511 Approx polarizability: 25.300 0.000 46.727 0.000 0.000 11.017 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257682 0.000608144 0.000000000 2 1 0.000292938 -0.000296606 0.000000000 3 1 -0.000036093 -0.000074943 0.000000000 4 6 -0.000255932 -0.000607174 0.000000000 5 1 0.000292908 0.000296701 0.000000000 6 1 -0.000036140 0.000073878 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608144 RMS 0.000261587 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3303490538 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 33.3303490666 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= 803814. SCF Done: E(RB+HF-LYP) = -78.5874942082 A.U. after 7 cycles Convg = 0.1973D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 705157. 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. 2 vectors were produced by pass 6. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 19.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18435 -10.18346 -0.75476 -0.57728 -0.46454 Alpha occ. eigenvalues -- -0.41652 -0.35306 -0.26669 Alpha virt. eigenvalues -- 0.01882 0.12188 0.14050 0.15727 0.24414 Alpha virt. eigenvalues -- 0.33252 0.48030 0.54840 0.56850 0.63726 Alpha virt. eigenvalues -- 0.65536 0.69914 0.84713 0.87188 0.93157 Alpha virt. eigenvalues -- 0.94091 1.10582 1.21518 1.46278 1.54515 Alpha virt. eigenvalues -- 1.83306 1.88978 1.98756 2.08831 2.28474 Alpha virt. eigenvalues -- 2.38647 2.70179 2.70559 4.09683 4.24613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914258 0.376386 0.378458 0.687208 -0.036929 -0.034037 2 H 0.376386 0.572927 -0.043572 -0.036929 -0.008951 0.005137 3 H 0.378458 -0.043572 0.552171 -0.034037 0.005137 -0.008497 4 C 0.687208 -0.036929 -0.034037 4.914257 0.376386 0.378458 5 H -0.036929 -0.008951 0.005137 0.376386 0.572925 -0.043572 6 H -0.034037 0.005137 -0.008497 0.378458 -0.043572 0.552171 Mulliken atomic charges: 1 1 C -0.285343 2 H 0.135003 3 H 0.150340 4 C -0.285343 5 H 0.135004 6 H 0.150340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040744 2 H 0.014531 3 H 0.026213 4 C -0.040745 5 H 0.014533 6 H 0.026212 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.2296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0981 Y= 0.0000 Z= 0.0000 Tot= 0.0981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1217 YY= -11.9954 ZZ= -15.0322 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9280 YY= 1.0544 ZZ= -1.9824 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2320 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.1896 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0337 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1912 YYYY= -66.7397 ZZZZ= -15.5788 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2655 XXZZ= -7.5248 YYZZ= -14.5880 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333034906660D+01 E-N=-2.480450261383D+02 KE= 7.776865891484D+01 Exact polarizability: 20.421 0.000 30.796 0.000 0.000 8.511 Approx polarizability: 25.300 0.000 46.727 0.000 0.000 11.017 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257507 0.000608157 0.000000000 2 1 0.000035342 -0.000073527 0.000000000 3 1 -0.000293685 -0.000298034 0.000000000 4 6 0.000259251 -0.000607171 0.000000000 5 1 0.000035316 0.000073618 0.000000000 6 1 -0.000293731 0.000296958 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608157 RMS 0.000261926 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3303490538 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 33.3303490538 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= 803814. SCF Done: E(RB+HF-LYP) = -78.5875127334 A.U. after 8 cycles Convg = 0.1151D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 705157. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 19.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18456 -10.18325 -0.75476 -0.57728 -0.46455 Alpha occ. eigenvalues -- -0.41652 -0.35304 -0.26670 Alpha virt. eigenvalues -- 0.01883 0.12206 0.13995 0.15766 0.24412 Alpha virt. eigenvalues -- 0.33248 0.48035 0.54838 0.56850 0.63729 Alpha virt. eigenvalues -- 0.65528 0.69921 0.84700 0.87210 0.93105 Alpha virt. eigenvalues -- 0.94134 1.10583 1.21517 1.46278 1.54515 Alpha virt. eigenvalues -- 1.83306 1.88978 1.98756 2.08831 2.28474 Alpha virt. eigenvalues -- 2.38647 2.70179 2.70559 4.09682 4.24614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920627 0.376233 0.376233 0.687022 -0.035956 -0.035956 2 H 0.376233 0.570655 -0.045163 -0.034972 -0.008721 0.005138 3 H 0.376233 -0.045163 0.570654 -0.034972 0.005137 -0.008721 4 C 0.687022 -0.034972 -0.034972 4.908123 0.378652 0.378652 5 H -0.035956 -0.008721 0.005137 0.378652 0.554388 -0.042025 6 H -0.035956 0.005138 -0.008721 0.378652 -0.042025 0.554389 Mulliken atomic charges: 1 1 C -0.288204 2 H 0.136831 3 H 0.136831 4 C -0.282505 5 H 0.148524 6 H 0.148523 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014542 2 H 0.000000 3 H 0.000000 4 C 0.014542 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.046168 2 H 0.015090 3 H 0.015092 4 C -0.035375 5 H 0.025681 6 H 0.025680 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015986 2 H 0.000000 3 H 0.000000 4 C 0.015986 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.2296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1479 Z= 0.0000 Tot= 0.1479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1215 YY= -11.9955 ZZ= -15.0322 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9283 YY= 1.0542 ZZ= -1.9825 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4176 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1580 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0862 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1901 YYYY= -66.7405 ZZZZ= -15.5791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2651 XXZZ= -7.5247 YYZZ= -14.5882 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333034905384D+01 E-N=-2.480450414864D+02 KE= 7.776865131749D+01 Exact polarizability: 20.421 0.000 30.794 0.000 0.000 8.511 Approx polarizability: 25.299 0.000 46.724 0.000 0.000 11.018 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000091 0.000601542 0.000000000 2 1 0.000021288 -0.000170008 0.000000000 3 1 -0.000022036 -0.000171431 0.000000000 4 6 0.000001665 -0.000646920 0.000000000 5 1 0.000318231 0.000193278 0.000000000 6 1 -0.000319057 0.000193538 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646920 RMS 0.000249162 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3303490538 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 33.3303490538 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= 803814. SCF Done: E(RB+HF-LYP) = -78.5875127345 A.U. after 8 cycles Convg = 0.1151D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 705157. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 19.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18456 -10.18325 -0.75476 -0.57728 -0.46455 Alpha occ. eigenvalues -- -0.41652 -0.35304 -0.26670 Alpha virt. eigenvalues -- 0.01883 0.12206 0.13995 0.15766 0.24412 Alpha virt. eigenvalues -- 0.33248 0.48035 0.54838 0.56850 0.63729 Alpha virt. eigenvalues -- 0.65528 0.69921 0.84700 0.87210 0.93105 Alpha virt. eigenvalues -- 0.94134 1.10583 1.21517 1.46278 1.54515 Alpha virt. eigenvalues -- 1.83306 1.88978 1.98756 2.08831 2.28474 Alpha virt. eigenvalues -- 2.38647 2.70179 2.70559 4.09682 4.24614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908123 0.378652 0.378652 0.687022 -0.034972 -0.034972 2 H 0.378652 0.554389 -0.042025 -0.035956 -0.008721 0.005138 3 H 0.378652 -0.042025 0.554388 -0.035956 0.005137 -0.008721 4 C 0.687022 -0.035956 -0.035956 4.920626 0.376234 0.376233 5 H -0.034972 -0.008721 0.005137 0.376234 0.570654 -0.045163 6 H -0.034972 0.005138 -0.008721 0.376233 -0.045163 0.570654 Mulliken atomic charges: 1 1 C -0.282505 2 H 0.148523 3 H 0.148524 4 C -0.288204 5 H 0.136831 6 H 0.136831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014542 2 H 0.000000 3 H 0.000000 4 C -0.014542 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.035374 2 H 0.025679 3 H 0.025681 4 C -0.046169 5 H 0.015092 6 H 0.015091 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015986 2 H 0.000000 3 H 0.000000 4 C -0.015986 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.2296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1479 Z= 0.0000 Tot= 0.1479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1215 YY= -11.9955 ZZ= -15.0322 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9283 YY= 1.0542 ZZ= -1.9825 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.4176 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1579 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0862 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1901 YYYY= -66.7405 ZZZZ= -15.5791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2651 XXZZ= -7.5247 YYZZ= -14.5882 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333034905384D+01 E-N=-2.480450415475D+02 KE= 7.776865131167D+01 Exact polarizability: 20.421 0.000 30.794 0.000 0.000 8.511 Approx polarizability: 25.299 0.000 46.724 0.000 0.000 11.018 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000084 0.000647912 0.000000000 2 1 0.000318266 -0.000193194 0.000000000 3 1 -0.000319015 -0.000194614 0.000000000 4 6 0.000001654 -0.000600556 0.000000000 5 1 0.000021257 0.000170097 0.000000000 6 1 -0.000022078 0.000170354 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647912 RMS 0.000249178 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3303490538 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 33.3303490538 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= 803814. SCF Done: E(RB+HF-LYP) = -78.5874729460 A.U. after 7 cycles Convg = 0.1167D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 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. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 705157. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 19.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18434 -10.18345 -0.75475 -0.57727 -0.46453 Alpha occ. eigenvalues -- -0.41653 -0.35305 -0.26668 Alpha virt. eigenvalues -- 0.01883 0.12234 0.14005 0.15740 0.24402 Alpha virt. eigenvalues -- 0.33252 0.48032 0.54838 0.56851 0.63725 Alpha virt. eigenvalues -- 0.65538 0.69917 0.84717 0.87193 0.93153 Alpha virt. eigenvalues -- 0.94087 1.10583 1.21517 1.46279 1.54516 Alpha virt. eigenvalues -- 1.83307 1.88979 1.98756 2.08832 2.28474 Alpha virt. eigenvalues -- 2.38647 2.70180 2.70560 4.09683 4.24614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914214 0.377481 0.377481 0.687159 -0.035471 -0.035471 2 H 0.377481 0.562450 -0.043574 -0.035471 -0.008720 0.005137 3 H 0.377481 -0.043574 0.562449 -0.035471 0.005137 -0.008720 4 C 0.687159 -0.035471 -0.035471 4.914214 0.377481 0.377481 5 H -0.035471 -0.008720 0.005137 0.377481 0.562449 -0.043574 6 H -0.035471 0.005137 -0.008720 0.377481 -0.043574 0.562450 Mulliken atomic charges: 1 1 C -0.285393 2 H 0.142696 3 H 0.142697 4 C -0.285393 5 H 0.142697 6 H 0.142697 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040790 2 H 0.020394 3 H 0.020396 4 C -0.040791 5 H 0.020396 6 H 0.020395 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.2288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0409 Tot= 0.0409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1212 YY= -11.9949 ZZ= -15.0322 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9283 YY= 1.0545 ZZ= -1.9828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0477 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0155 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0395 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1887 YYYY= -66.7370 ZZZZ= -15.5790 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2638 XXZZ= -7.5245 YYZZ= -14.5878 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333034905384D+01 E-N=-2.480451007662D+02 KE= 7.776865825156D+01 Exact polarizability: 20.420 0.000 30.795 0.000 0.000 8.511 Approx polarizability: 25.298 0.000 46.726 0.000 0.000 11.017 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000087 0.000616657 0.000511963 2 1 0.000172883 -0.000188853 -0.000255981 3 1 -0.000173632 -0.000190275 -0.000255981 4 6 0.000001660 -0.000615671 0.000511963 5 1 0.000172852 0.000188942 -0.000255982 6 1 -0.000173675 0.000189200 -0.000255981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616657 RMS 0.000317024 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.5123333696D-05 Isotropic polarizability= 19.91 Bohr**3. 1 2 3 1 0.204202D+02 2 0.357818D-04 0.307946D+02 3 0.000000D+00 0.000000D+00 0.851117D+01 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.3261082226D-08 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 12 D= 2.2907073977D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0127738169D-05 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.245708D-03 K= 2 block: 1 2 1 0.783449D-04 2 0.366633D-03 0.824155D-04 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.267669D-05 -0.835278D-05 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -14.1759 -0.0006 0.0006 0.0009 29.6012 41.0395 Low frequencies --- 836.6007 957.6888 977.6146 Diagonal vibrational polarizability: 0.1146560 0.1139058 2.3347911 Diagonal vibrational hyperpolarizability: 0.0000175 -0.0000197 0.0000000 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 -- 836.6007 957.6874 977.6146 Red. masses -- 1.0428 1.5214 1.1607 Frc consts -- 0.4300 0.8221 0.6536 IR Inten -- 0.7375 0.0000 82.9183 Raman Activ -- 0.0000 0.6256 0.0000 Depolar (P) -- 0.4882 0.7500 0.7500 Depolar (U) -- 0.6561 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 2 1 -0.24 -0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 3 1 -0.24 0.44 0.00 0.00 0.00 -0.49 0.00 0.00 0.50 4 6 0.04 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.08 5 1 -0.24 0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 6 1 -0.24 -0.44 0.00 0.00 0.00 0.49 0.00 0.00 0.50 4 5 6 A" A' A' Frequencies -- 1070.9536 1248.3822 1396.4772 Red. masses -- 1.0078 1.5263 1.2268 Frc consts -- 0.6810 1.4015 1.4096 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 1.6592 35.3638 Depolar (P) -- 0.7500 0.7500 0.4281 Depolar (U) -- 0.8571 0.8571 0.5995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.00 0.50 -0.14 -0.47 0.00 0.20 0.45 0.00 3 1 0.00 0.00 -0.50 -0.14 0.47 0.00 -0.20 0.45 0.00 4 6 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.10 0.00 5 1 0.00 0.00 -0.50 0.14 -0.47 0.00 0.20 -0.45 0.00 6 1 0.00 0.00 0.50 0.14 0.47 0.00 -0.20 -0.45 0.00 7 8 9 A' A' A' Frequencies -- 1495.3827 1721.5800 3148.9952 Red. masses -- 1.1119 3.1104 1.0478 Frc consts -- 1.4649 5.4315 6.1217 IR Inten -- 5.2124 0.0000 18.8577 Raman Activ -- 0.0000 6.6811 0.0000 Depolar (P) -- 0.2852 0.0550 0.2919 Depolar (U) -- 0.4439 0.1042 0.4519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 2 1 -0.28 -0.41 0.00 -0.38 -0.24 0.00 -0.43 0.25 0.00 3 1 0.28 -0.41 0.00 0.38 -0.24 0.00 0.43 0.25 0.00 4 6 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 0.00 5 1 0.28 -0.41 0.00 -0.38 0.24 0.00 0.43 0.25 0.00 6 1 -0.28 -0.41 0.00 0.38 0.24 0.00 -0.43 0.25 0.00 10 11 12 A' A' A' Frequencies -- 3164.5073 3218.7519 3244.3473 Red. masses -- 1.0739 1.1149 1.1176 Frc consts -- 6.3364 6.8055 6.9308 IR Inten -- 0.0000 0.0000 33.7548 Raman Activ -- 185.0845 122.1514 0.0000 Depolar (P) -- 0.1239 0.7500 0.3689 Depolar (U) -- 0.2204 0.8571 0.5390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 2 1 0.43 -0.26 0.00 0.42 -0.27 0.00 -0.42 0.27 0.00 3 1 -0.43 -0.26 0.00 0.42 0.27 0.00 -0.42 -0.27 0.00 4 6 0.00 -0.05 0.00 0.07 0.00 0.00 0.07 0.00 0.00 5 1 0.43 0.26 0.00 -0.42 -0.27 0.00 -0.42 -0.27 0.00 6 1 -0.43 0.26 0.00 -0.42 0.27 0.00 -0.42 0.27 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 12.28123 60.07910 72.36033 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.05254 1.44166 1.19698 Rotational constants (GHZ): 146.95116 30.03942 24.94103 Zero-point vibrational energy 134467.9 (Joules/Mol) 32.13860 (Kcal/Mol) Vibrational temperatures: 1203.68 1377.90 1406.57 1540.86 1796.14 (Kelvin) 2009.22 2151.52 2476.97 4530.70 4553.01 4631.06 4667.89 Zero-point correction= 0.051216 (Hartree/Particle) Thermal correction to Energy= 0.054257 Thermal correction to Enthalpy= 0.055201 Thermal correction to Gibbs Free Energy= 0.029032 Sum of electronic and zero-point Energies= -78.536242 Sum of electronic and thermal Energies= -78.533201 Sum of electronic and thermal Enthalpies= -78.532257 Sum of electronic and thermal Free Energies= -78.558426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.047 8.081 55.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.619 Vibrational 32.269 2.119 0.532 Q Log10(Q) Ln(Q) Total Bot 0.442757D-13 -13.353835 -30.748341 Total V=0 0.159918D+11 10.203898 23.495343 Vib (Bot) 0.290179D-23 -23.537334 -54.196715 Vib (V=0) 0.104809D+01 0.020398 0.046969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.261565D+04 3.417579 7.869267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513145 0.000000000 0.000339692 2 1 -0.000061778 0.000000000 -0.000248958 3 1 -0.000254899 0.000000000 0.000040287 4 6 -0.000511451 0.000000000 -0.000340456 5 1 0.000253353 0.000000000 -0.000040372 6 1 0.000061629 0.000000000 0.000249807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513145 RMS 0.000238119 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000513( 1) 0.000000( 7) 0.000340( 13) 2 H -0.000062( 2) 0.000000( 8) -0.000249( 14) 3 H -0.000255( 3) 0.000000( 9) 0.000040( 15) 4 C -0.000511( 4) 0.000000( 10) -0.000340( 16) 5 H 0.000253( 5) 0.000000( 11) -0.000040( 17) 6 H 0.000062( 6) 0.000000( 12) 0.000250( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000513145 RMS 0.000238119 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 0.80772 Y1 0.00000 0.10758 Z1 0.11129 0.00000 0.71321 X2 -0.05997 0.00000 0.01556 0.05531 Y2 0.00000 -0.03618 0.00000 0.00000 0.02429 Z2 0.01186 0.00000 -0.33831 -0.00993 0.00000 X3 -0.28592 0.00000 0.10781 0.00200 0.00000 Y3 0.00000 -0.03618 0.00000 0.00000 0.00239 Z3 0.11151 0.00000 -0.11235 0.02647 0.00000 X4 -0.44551 0.00000 -0.21842 0.00496 0.00000 Y4 0.00000 -0.04516 0.00000 0.00000 0.00497 Z4 -0.21842 0.00000 -0.26000 -0.02959 0.00000 X5 -0.02128 0.00000 0.01336 0.00143 0.00000 Y5 0.00000 0.00497 0.00000 0.00000 -0.00865 Z5 -0.01845 0.00000 0.01185 0.00022 0.00000 X6 0.00496 0.00000 -0.02959 -0.00372 0.00000 Y6 0.00000 0.00497 0.00000 0.00000 0.01319 Z6 0.00222 0.00000 -0.01439 -0.00273 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.35973 X3 -0.00128 0.30607 Y3 0.00000 0.00000 0.02429 Z3 -0.00870 -0.11641 0.00000 0.10896 X4 0.00222 -0.02128 0.00000 -0.01845 0.80772 Y4 0.00000 0.00000 0.00497 0.00000 0.00000 Z4 -0.01439 0.01336 0.00000 0.01185 0.11128 X5 -0.00014 -0.00231 0.00000 -0.00333 -0.28592 Y5 0.00000 0.00000 0.01319 0.00000 0.00000 Z5 0.00140 -0.00333 0.00000 -0.00115 0.11151 X6 -0.00273 0.00143 0.00000 0.00022 -0.05997 Y6 0.00000 0.00000 -0.00865 0.00000 0.00000 Z6 0.00027 -0.00014 0.00000 0.00140 0.01186 Y4 Z4 X5 Y5 Z5 Y4 0.10758 Z4 0.00000 0.71321 X5 0.00000 0.10781 0.30607 Y5 -0.03618 0.00000 0.00000 0.02429 Z5 0.00000 -0.11236 -0.11642 0.00000 0.10896 X6 0.00000 0.01556 0.00200 0.00000 0.02647 Y6 -0.03618 0.00000 0.00000 0.00239 0.00000 Z6 0.00000 -0.33831 -0.00128 0.00000 -0.00870 X6 Y6 Z6 X6 0.05531 Y6 0.00000 0.02429 Z6 -0.00993 0.00000 0.35972 Eigenvalues --- 0.03069 0.04374 0.07723 0.07978 0.13063 Eigenvalues --- 0.14114 0.15026 0.31476 0.52319 0.73990 Eigenvalues --- 0.91071 1.52267 Angle between quadratic step and forces= 57.09 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.04851 0.00051 0.00000 0.00020 0.00020 1.04871 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.69388 0.00034 0.00000 0.00014 0.00014 0.69402 X2 0.99102 -0.00006 0.00000 -0.00078 -0.00078 0.99024 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.74884 -0.00025 0.00000 -0.00060 -0.00060 2.74823 X3 2.91753 -0.00025 0.00000 -0.00087 -0.00087 2.91666 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.16225 0.00004 0.00000 -0.00049 -0.00049 -0.16273 X4 -1.04851 -0.00051 0.00000 -0.00020 -0.00020 -1.04871 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.69388 -0.00034 0.00000 -0.00014 -0.00014 -0.69401 X5 -2.91752 0.00025 0.00000 0.00086 0.00086 -2.91666 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.16226 -0.00004 0.00000 0.00048 0.00048 0.16273 X6 -0.99102 0.00006 0.00000 0.00078 0.00078 -0.99024 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -2.74884 0.00025 0.00000 0.00061 0.00061 -2.74823 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-5.517934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4|PCUSER|10-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Ethylene (CH2=CH2)||0,1|C,0.5548463 534,0.,0.3671836864|H,0.5244238302,0.,1.4546228559|H,1.5438902304,0.,- 0.0858565583|C,-0.5548469354,0.,-0.3671840716|H,-1.5438852385,0.,0.085 8634175|H,-0.5244273022,0.,-1.4546244233||Version=x86-Win32-G03RevB.04 |State=1-A'|HF=-78.5874577|RMSD=5.794e-009|RMSF=2.381e-004|Dipole=-0.0 000002,0.,0.0000009|DipoleDeriv=0.0500692,0.,-0.0571014,0.,-0.2709105, 0.,-0.0571024,0.,0.098563,0.0383075,0.,0.0114289,0.,0.1354551,0.,-0.00 81236,0.,-0.1126255,-0.0883756,0.,0.0456729,0.,0.1354553,0.,0.0652249, 0.,0.0140617,0.050064,0.,-0.0571008,0.,-0.2709107,0.,-0.0570994,0.,0.0 98565,-0.0883739,0.,0.0456722,0.,0.1354555,0.,0.0652248,0.,0.0140603,0 .0383088,0.,0.0114282,0.,0.1354554,0.,-0.0081243,0.,-0.1126245|Polar=2 7.6349883,0.,8.5111682,4.774505,0.,23.5798701|PolarDeriv=0.3905618,0., 0.5897007,4.2454963,0.,0.5867992,0.,5.4308917,0.,0.,3.5939942,0.,3.757 9691,0.,0.3902527,1.3235409,0.,-3.1112959,1.327543,0.,-0.1696045,1.507 2579,0.,-0.1740071,0.,-0.4158967,0.,0.,1.7702022,0.,0.4832044,0.,0.315 2413,0.9809967,0.,9.0927758,8.2540444,0.,0.2238794,-1.6037131,0.,1.011 0544,0.,1.4668158,0.,0.,-1.074707,0.,-2.2665484,0.,-0.2793285,2.405098 1,0.,-0.4145321,-0.3906239,0.,-0.5897058,-4.2455065,0.,-0.586753,0.,-5 .4309042,0.,0.,-3.5940052,0.,-3.7580038,0.,-0.3902535,-1.3235176,0.,3. 1112679,-8.2539676,0.,-0.2238735,1.6037347,0.,-1.0110791,0.,-1.466796, 0.,0.,1.0747181,0.,2.2665877,0.,0.2793321,-2.4051004,0.,0.4145676,-1.3 275577,0.,0.1696037,-1.5072693,0.,0.1739857,0.,0.4158895,0.,0.,-1.7702 022,0.,-0.4832089,0.,-0.3152441,-0.9810177,0.,-9.0927834|HyperPolar=0. 0004883,0.,-0.0000084,0.,0.0000207,0.,-0.0000024,-0.0002875,0.,-0.0000 328|PG=CS [SG(C2H4)]|NImag=0||0.80772226,0.,0.10758115,0.11128690,0.,0 .71320564,-0.05996919,0.,0.01555775,0.05530672,0.,-0.03617639,0.,0.,0. 02429027,0.01185759,0.,-0.33830774,-0.00992855,0.,0.35972536,-0.285919 52,0.,0.10780529,0.00200047,0.,-0.00128026,0.30607155,0.,-0.03617668,0 .,0.,0.00238638,0.,0.,0.02429074,0.11150504,0.,-0.11235455,0.02646948, 0.,-0.00869586,-0.11641391,0.,0.10895706,-0.44551438,0.,-0.21842491,0. 00495769,0.,0.00222196,-0.02127660,0.,-0.01844682,0.80772409,0.,-0.045 16296,0.,0.,0.00496751,0.,0.,0.00496731,0.,0.,0.10758078,-0.21842447,0 .,-0.26000388,-0.02958767,0.,-0.01438718,0.01336246,0.,0.01184769,0.11 128444,0.,0.71320558,-0.02127695,0.,0.01336255,0.00142929,0.,-0.000142 69,-0.00230518,0.,-0.00333088,-0.28592132,0.,0.10780840,0.30607343,0., 0.00496739,0.,0.,-0.00865384,0.,0.,0.01318602,0.,0.,-0.03617600,0.,0., 0.02429014,-0.01844697,0.,0.01184764,0.00021704,0.,0.00139773,-0.00333 089,0.,-0.00115205,0.11150852,0.,-0.11235656,-0.11641696,0.,0.10895912 ,0.00495778,0.,-0.02958758,-0.00372499,0.,-0.00272805,0.00142928,0.,0. 00021709,-0.05996948,0.,0.01555685,0.00200073,0.,0.02646927,0.05530668 ,0.,0.00496749,0.,0.,0.01318607,0.,0.,-0.00865377,0.,0.,-0.03617664,0. ,0.,0.00238629,0.,0.,0.02429056,0.00222192,0.,-0.01438711,-0.00272804, 0.,0.00026770,-0.00014269,0.,0.00139772,0.01185681,0.,-0.33830564,-0.0 0128042,0.,-0.00869588,-0.00992757,0.,0.35972322||-0.00051315,0.,-0.00 033969,0.00006178,0.,0.00024896,0.00025490,0.,-0.00004029,0.00051145,0 .,0.00034046,-0.00025335,0.,0.00004037,-0.00006163,0.,-0.00024981|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 12:22:01 2010.