Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2280. 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; ---------------------------- 1,3-Butadiene (CH2=CHCH=CH2) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65963 0. 0.30999 H 0.67992 0. 1.40008 C 1.81397 0. -0.37092 H 2.77707 0. 0.13129 H 1.83271 0. -1.45923 C -0.65963 0. -0.30999 H -0.67992 0. -1.40007 C -1.81397 0. 0.37092 H -1.8327 0. 1.45923 H -2.77707 0. -0.13129 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 0.659630 0.000000 0.309988 2 1 0 0.679924 0.000000 1.400075 3 6 0 1.813969 0.000000 -0.370920 4 1 0 2.777070 0.000000 0.131286 5 1 0 1.832705 0.000000 -1.459227 6 6 0 -0.659630 0.000000 -0.309986 7 1 0 -0.679919 0.000000 -1.400074 8 6 0 -1.813970 0.000000 0.370918 9 1 0 -1.832705 0.000000 1.459226 10 1 0 -2.777071 0.000000 -0.131288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090276 0.000000 3 C 1.340199 2.102970 0.000000 4 H 2.124967 2.451091 1.086175 0.000000 5 H 2.122788 3.082939 1.088469 1.849745 0.000000 6 C 1.457675 2.172260 2.474349 3.464914 2.744538 7 H 2.172258 3.112878 2.697895 3.780984 2.513321 8 C 2.474351 2.697901 3.703008 4.597290 4.080156 9 H 2.744537 2.513325 4.080155 4.797234 4.685360 10 H 3.464916 3.780990 4.597290 5.560344 4.797234 6 7 8 9 10 6 C 0.000000 7 H 1.090277 0.000000 8 C 1.340199 2.102971 0.000000 9 H 2.122785 3.082938 1.088469 0.000000 10 H 2.124968 2.451094 1.086174 1.849746 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 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 -0.000002 -0.728838 0.000000 2 1 0 -0.977948 -1.210836 0.000000 3 6 0 1.107210 -1.483965 0.000000 4 1 0 1.062314 -2.569211 0.000000 5 1 0 2.100145 -1.038047 0.000000 6 6 0 0.000000 0.728837 0.000000 7 1 0 0.977949 1.210832 0.000000 8 6 0 -1.107209 1.483967 0.000000 9 1 0 -2.100144 1.038047 0.000000 10 1 0 -1.062312 2.569213 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3046678 4.4098967 3.9935985 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.000003113393 -1.377304299720 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 -0.000003113393 -1.377304299720 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 -0.000003113393 -1.377304299720 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.000003113393 -1.377304299720 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.848053703822 -2.288149209233 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 -1.848053703822 -2.288149209233 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.092323178435 -2.804287029992 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 C3 Shell 8 SP 3 bf 19 - 22 2.092323178435 -2.804287029992 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 C3 Shell 9 SP 1 bf 23 - 26 2.092323178435 -2.804287029992 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.092323178435 -2.804287029992 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.007481757602 -4.855105203303 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.007481757602 -4.855105203303 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.968699567914 -1.961624565400 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 3.968699567914 -1.961624565400 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 0.000000000000 1.377301907361 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 C6 Shell 16 SP 3 bf 38 - 41 0.000000000000 1.377301907361 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 C6 Shell 17 SP 1 bf 42 - 45 0.000000000000 1.377301907361 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 0.000000000000 1.377301907361 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 1.848055670739 2.288140243612 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 1.848055670739 2.288140243612 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -2.092321366892 2.804290312302 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 C8 Shell 22 SP 3 bf 55 - 58 -2.092321366892 2.804290312302 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 C8 Shell 23 SP 1 bf 59 - 62 -2.092321366892 2.804290312302 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -2.092321366892 2.804290312302 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.968696708566 1.961625353243 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.968696708566 1.961625353243 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.007478772766 4.855108041373 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -2.007478772766 4.855108041373 0.000000000000 0.1612777588D+00 0.1000000000D+01 There are 56 symmetry adapted basis functions of A' symmetry. There are 16 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5531085896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 56 16 NBsUse= 72 1.00D-06 NBFU= 56 16 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') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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= 4192204. 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) = -155.992137251 A.U. after 12 cycles Convg = 0.1793D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3886167. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 162 with in-core refinement. Isotropic polarizability for W= 0.000000 44.12 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') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19241 -10.19207 -10.18384 -10.18384 -0.80150 Alpha occ. eigenvalues -- -0.72966 -0.60299 -0.55041 -0.46402 -0.45904 Alpha occ. eigenvalues -- -0.39150 -0.38474 -0.34427 -0.31987 -0.22908 Alpha virt. eigenvalues -- -0.02240 0.08547 0.11546 0.12567 0.13070 Alpha virt. eigenvalues -- 0.17483 0.19235 0.21184 0.32542 0.33685 Alpha virt. eigenvalues -- 0.39740 0.47206 0.51664 0.53020 0.57789 Alpha virt. eigenvalues -- 0.60795 0.62682 0.66248 0.67145 0.67147 Alpha virt. eigenvalues -- 0.69348 0.84349 0.85752 0.86387 0.88846 Alpha virt. eigenvalues -- 0.93858 0.94502 0.96232 1.06626 1.11829 Alpha virt. eigenvalues -- 1.13006 1.31960 1.34575 1.35405 1.42921 Alpha virt. eigenvalues -- 1.54121 1.65839 1.76708 1.82321 1.87599 Alpha virt. eigenvalues -- 1.94655 2.05235 2.10023 2.11452 2.16003 Alpha virt. eigenvalues -- 2.31571 2.39847 2.40549 2.47970 2.59921 Alpha virt. eigenvalues -- 2.73636 2.92641 2.98336 4.08661 4.12627 Alpha virt. eigenvalues -- 4.21268 4.44386 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -10.19241 -10.19207 -10.18384 -10.18384 -0.80150 1 1 C 1S 0.70111 -0.70114 -0.04093 0.02800 -0.13641 2 2S 0.03469 -0.03510 -0.00250 0.00162 0.26599 3 2PX 0.00005 -0.00011 -0.00027 0.00026 0.03571 4 2PY -0.00012 -0.00033 0.00019 -0.00013 0.03261 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00764 0.01413 0.00407 -0.00355 0.16578 7 3PX -0.00171 0.00085 0.00100 -0.00141 -0.02614 8 3PY 0.00084 0.00249 -0.00090 0.00078 0.01160 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00664 0.00634 0.00015 -0.00010 0.00114 11 4YY -0.00688 0.00611 0.00021 -0.00001 0.00581 12 4ZZ -0.00688 0.00667 0.00027 -0.00021 -0.01428 13 4XY -0.00016 0.00009 0.00004 -0.00002 -0.00191 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 -0.00034 0.00017 -0.00007 -0.00001 0.06670 17 2S 0.00097 -0.00136 -0.00025 -0.00004 0.00408 18 3 C 1S 0.03385 -0.03557 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0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00798 0.00000 0.00475 -0.00097 -0.00069 70 2S 0.00820 0.00000 0.00462 -0.00261 -0.00063 71 10 H 1S 0.05341 0.00000 -0.00119 0.00727 -0.00070 72 2S 0.04942 0.00000 -0.00348 0.00579 -0.00071 66 67 68 69 70 66 4XY 0.00099 67 4XZ 0.00000 0.00035 68 4YZ 0.00000 0.00000 0.00018 69 9 H 1S 0.00247 0.00000 0.00000 0.21368 70 2S 0.00050 0.00000 0.00000 0.10690 0.13968 71 10 H 1S 0.00003 0.00000 0.00000 -0.00051 -0.00818 72 2S 0.00000 0.00000 0.00000 -0.00811 -0.02521 71 72 71 10 H 1S 0.21385 72 2S 0.10542 0.13314 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.71510 3 2PX 0.76466 4 2PY 0.74028 5 2PZ 0.55620 6 3S 0.49176 7 3PX 0.18515 8 3PY 0.19387 9 3PZ 0.41148 10 4XX 0.00998 11 4YY 0.00268 12 4ZZ -0.02443 13 4XY 0.01210 14 4XZ 0.00366 15 4YZ 0.00523 16 2 H 1S 0.53288 17 2S 0.34055 18 3 C 1S 1.99171 19 2S 0.70338 20 2PX 0.75233 21 2PY 0.74629 22 2PZ 0.55601 23 3S 0.59563 24 3PX 0.24501 25 3PY 0.28883 26 3PZ 0.46290 27 4XX 0.00969 28 4YY 0.01397 29 4ZZ -0.02578 30 4XY 0.00860 31 4XZ 0.00301 32 4YZ 0.00151 33 4 H 1S 0.52878 34 2S 0.32651 35 5 H 1S 0.52834 36 2S 0.33032 37 6 C 1S 1.99182 38 2S 0.71510 39 2PX 0.76466 40 2PY 0.74028 41 2PZ 0.55620 42 3S 0.49176 43 3PX 0.18515 44 3PY 0.19387 45 3PZ 0.41148 46 4XX 0.00998 47 4YY 0.00268 48 4ZZ -0.02443 49 4XY 0.01210 50 4XZ 0.00366 51 4YZ 0.00523 52 7 H 1S 0.53288 53 2S 0.34055 54 8 C 1S 1.99171 55 2S 0.70338 56 2PX 0.75233 57 2PY 0.74629 58 2PZ 0.55601 59 3S 0.59563 60 3PX 0.24501 61 3PY 0.28883 62 3PZ 0.46290 63 4XX 0.00969 64 4YY 0.01397 65 4ZZ -0.02578 66 4XY 0.00860 67 4XZ 0.00301 68 4YZ 0.00151 69 9 H 1S 0.52834 70 2S 0.33032 71 10 H 1S 0.52878 72 2S 0.32651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.741390 0.366108 0.634894 -0.020017 -0.036353 0.459946 2 H 0.366108 0.607112 -0.051942 -0.006950 0.005754 -0.051591 3 C 0.634894 -0.051942 5.069433 0.362787 0.368587 -0.028103 4 H -0.020017 -0.006950 0.362787 0.557821 -0.042004 0.003883 5 H -0.036353 0.005754 0.368587 -0.042004 0.567154 -0.010617 6 C 0.459946 -0.051591 -0.028103 0.003883 -0.010617 4.741389 7 H -0.051592 0.005519 -0.006392 -0.000010 0.005822 0.366108 8 C -0.028103 -0.006392 0.003728 -0.000216 0.000305 0.634894 9 H -0.010617 0.005822 0.000305 -0.000004 0.000013 -0.036353 10 H 0.003883 -0.000010 -0.000216 0.000003 -0.000004 -0.020017 7 8 9 10 1 C -0.051592 -0.028103 -0.010617 0.003883 2 H 0.005519 -0.006392 0.005822 -0.000010 3 C -0.006392 0.003728 0.000305 -0.000216 4 H -0.000010 -0.000216 -0.000004 0.000003 5 H 0.005822 0.000305 0.000013 -0.000004 6 C 0.366108 0.634894 -0.036353 -0.020017 7 H 0.607113 -0.051942 0.005754 -0.006950 8 C -0.051942 5.069433 0.368586 0.362787 9 H 0.005754 0.368586 0.567154 -0.042004 10 H -0.006950 0.362787 -0.042004 0.557820 Mulliken atomic charges: 1 1 C -0.059540 2 H 0.126570 3 C -0.353081 4 H 0.144707 5 H 0.141344 6 C -0.059540 7 H 0.126570 8 C -0.353081 9 H 0.141344 10 H 0.144707 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067030 2 H 0.000000 3 C -0.067030 4 H 0.000000 5 H 0.000000 6 C 0.067030 7 H 0.000000 8 C -0.067030 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.057296 2 H 0.000474 3 C -0.105530 4 H 0.023658 5 H 0.024102 6 C 0.057297 7 H 0.000474 8 C -0.105531 9 H 0.024102 10 H 0.023658 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057771 2 H 0.000000 3 C -0.057771 4 H 0.000000 5 H 0.000000 6 C 0.057771 7 H 0.000000 8 C -0.057771 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 335.9412 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= -22.6831 YY= -22.7828 ZZ= -27.9361 XY= 0.0933 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7843 YY= 1.6845 ZZ= -3.4688 XY= 0.0933 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= -147.6074 YYYY= -248.4680 ZZZZ= -29.0057 XXXY= 66.1971 XXXZ= 0.0000 YYYX= 61.5344 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.7133 XXZZ= -33.7863 YYZZ= -55.9883 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.4361 N-N= 1.035531085896D+02 E-N=-5.675383160834D+02 KE= 1.544038995792D+02 Symmetry A' KE= 1.501948298211D+02 Symmetry A" KE= 4.209069758031D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -10.19241 15.87605 2 (A')--O -10.19207 15.88344 3 (A')--O -10.18384 15.87978 4 (A')--O -10.18384 15.88008 5 (A')--O -0.80150 1.52880 6 (A')--O -0.72966 1.57119 7 (A')--O -0.60299 1.42718 8 (A')--O -0.55041 1.14361 9 (A')--O -0.46402 1.17599 10 (A')--O -0.45904 1.05729 11 (A')--O -0.39150 1.40546 12 (A')--O -0.38474 1.10673 13 (A')--O -0.34427 1.16181 14 (A")--O -0.31987 0.98827 15 (A")--O -0.22908 1.11626 16 (A")--V -0.02240 1.27250 17 (A")--V 0.08547 1.37199 18 (A')--V 0.11546 0.89462 19 (A')--V 0.12567 0.93479 20 (A')--V 0.13070 0.99758 21 (A')--V 0.17483 1.09720 22 (A')--V 0.19235 1.26308 23 (A')--V 0.21184 1.04645 24 (A')--V 0.32542 1.54338 25 (A')--V 0.33685 1.01282 26 (A')--V 0.39740 1.44471 27 (A')--V 0.47206 1.89320 28 (A')--V 0.51664 1.51333 29 (A")--V 0.53020 1.98065 30 (A")--V 0.57789 2.12371 31 (A')--V 0.60795 1.59963 32 (A')--V 0.62682 1.92117 33 (A")--V 0.66248 2.18521 34 (A')--V 0.67145 2.15744 35 (A")--V 0.67147 2.22429 36 (A')--V 0.69348 2.52584 37 (A')--V 0.84349 2.77237 38 (A')--V 0.85752 2.70571 39 (A')--V 0.86387 2.60946 40 (A')--V 0.88846 2.78720 41 (A')--V 0.93858 2.75696 42 (A')--V 0.94502 2.72036 43 (A')--V 0.96232 2.40465 44 (A')--V 1.06626 2.34259 45 (A')--V 1.11829 2.18284 46 (A')--V 1.13006 2.08491 47 (A')--V 1.31960 2.41865 48 (A")--V 1.34575 2.50131 49 (A')--V 1.35405 2.48934 50 (A")--V 1.42921 2.61089 51 (A")--V 1.54121 2.69658 52 (A")--V 1.65839 2.77958 53 (A")--V 1.76708 2.92400 54 (A')--V 1.82321 3.10064 55 (A')--V 1.87599 3.25204 56 (A')--V 1.94655 3.29266 57 (A')--V 2.05235 3.42610 58 (A")--V 2.10023 3.27761 59 (A')--V 2.11452 3.50017 60 (A')--V 2.16003 3.52080 61 (A')--V 2.31571 3.75389 62 (A')--V 2.39847 3.91711 63 (A")--V 2.40549 3.65463 64 (A")--V 2.47970 3.73075 65 (A')--V 2.59921 4.25230 66 (A')--V 2.73636 4.73454 67 (A')--V 2.92641 4.62751 68 (A')--V 2.98336 4.83535 69 (A')--V 4.08661 10.13920 70 (A')--V 4.12627 10.09679 71 (A')--V 4.21268 10.03464 72 (A')--V 4.44386 10.07275 Total kinetic energy from orbitals= 1.544038995792D+02 Exact polarizability: 56.150 -19.946 60.689 0.000 0.000 15.514 Approx polarizability: 91.403 -39.283 89.574 0.000 0.000 21.584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335856 0.000000000 0.000050806 2 1 0.000036008 0.000000000 0.000138877 3 6 0.000577012 0.000000000 -0.000588103 4 1 -0.000290524 0.000000000 0.000002831 5 1 -0.000017080 0.000000000 0.000350235 6 6 0.000336217 0.000000000 -0.000052019 7 1 -0.000036209 0.000000000 -0.000138347 8 6 -0.000576765 0.000000000 0.000588833 9 1 0.000016715 0.000000000 -0.000350208 10 1 0.000290482 0.000000000 -0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588833 RMS 0.000261090 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000336( 1) 0.000000( 11) 0.000051( 21) 2 H 0.000036( 2) 0.000000( 12) 0.000139( 22) 3 C 0.000577( 3) 0.000000( 13) -0.000588( 23) 4 H -0.000291( 4) 0.000000( 14) 0.000003( 24) 5 H -0.000017( 5) 0.000000( 15) 0.000350( 25) 6 C 0.000336( 6) 0.000000( 16) -0.000052( 26) 7 H -0.000036( 7) 0.000000( 17) -0.000138( 27) 8 C -0.000577( 8) 0.000000( 18) 0.000589( 28) 9 H 0.000017( 9) 0.000000( 19) -0.000350( 29) 10 H 0.000290( 10) 0.000000( 20) -0.000003( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000588833 RMS 0.000261090 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5531085896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 103.5531085896 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= 4192140. SCF Done: E(RB+HF-LYP) = -155.992237505 A.U. after 10 cycles Convg = 0.1292D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884926. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 44.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19279 -10.19172 -10.18477 -10.18293 -0.80151 Alpha occ. eigenvalues -- -0.72967 -0.60301 -0.55043 -0.46404 -0.45908 Alpha occ. eigenvalues -- -0.39150 -0.38473 -0.34426 -0.31988 -0.22909 Alpha virt. eigenvalues -- -0.02241 0.08547 0.11491 0.12545 0.13114 Alpha virt. eigenvalues -- 0.17464 0.19269 0.21191 0.32519 0.33706 Alpha virt. eigenvalues -- 0.39742 0.47208 0.51664 0.53015 0.57790 Alpha virt. eigenvalues -- 0.60792 0.62681 0.66247 0.67131 0.67149 Alpha virt. eigenvalues -- 0.69364 0.84305 0.85791 0.86379 0.88855 Alpha virt. eigenvalues -- 0.93796 0.94556 0.96241 1.06627 1.11822 Alpha virt. eigenvalues -- 1.13012 1.31957 1.34573 1.35407 1.42920 Alpha virt. eigenvalues -- 1.54120 1.65837 1.76707 1.82320 1.87598 Alpha virt. eigenvalues -- 1.94654 2.05235 2.10022 2.11450 2.16003 Alpha virt. eigenvalues -- 2.31570 2.39847 2.40547 2.47969 2.59919 Alpha virt. eigenvalues -- 2.73635 2.92640 2.98335 4.08659 4.12626 Alpha virt. eigenvalues -- 4.21268 4.44385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.735544 0.367305 0.635429 -0.018944 -0.036378 0.459968 2 H 0.367305 0.596814 -0.051621 -0.006889 0.005796 -0.050514 3 C 0.635429 -0.051621 5.075028 0.362394 0.366468 -0.028646 4 H -0.018944 -0.006889 0.362394 0.559918 -0.043421 0.003891 5 H -0.036378 0.005796 0.366468 -0.043421 0.580595 -0.010931 6 C 0.459968 -0.050514 -0.028646 0.003891 -0.010931 4.747419 7 H -0.052687 0.005519 -0.006581 -0.000012 0.006054 0.364785 8 C -0.027547 -0.006213 0.003729 -0.000213 0.000301 0.634177 9 H -0.010318 0.005599 0.000309 -0.000004 0.000013 -0.036308 10 H 0.003878 -0.000008 -0.000218 0.000003 -0.000004 -0.021082 7 8 9 10 1 C -0.052687 -0.027547 -0.010318 0.003878 2 H 0.005519 -0.006213 0.005599 -0.000008 3 C -0.006581 0.003729 0.000309 -0.000218 4 H -0.000012 -0.000213 -0.000004 0.000003 5 H 0.006054 0.000301 0.000013 -0.000004 6 C 0.364785 0.634177 -0.036308 -0.021082 7 H 0.617636 -0.052271 0.005712 -0.007013 8 C -0.052271 5.064160 0.370476 0.363186 9 H 0.005712 0.370476 0.554067 -0.040619 10 H -0.007013 0.363186 -0.040619 0.555727 Mulliken atomic charges: 1 1 C -0.056248 2 H 0.134213 3 C -0.356290 4 H 0.143278 5 H 0.131506 6 C -0.062760 7 H 0.118859 8 C -0.349783 9 H 0.151073 10 H 0.146151 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077965 2 H 0.000000 3 C -0.081506 4 H 0.000000 5 H 0.000000 6 C 0.056099 7 H 0.000000 8 C -0.052559 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.069758 2 H 0.006230 3 C -0.116072 4 H 0.021791 5 H 0.016310 6 C 0.044851 7 H -0.005313 8 C -0.094991 9 H 0.031854 10 H 0.025581 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.075989 2 H 0.000000 3 C -0.077970 4 H 0.000000 5 H 0.000000 6 C 0.039538 7 H 0.000000 8 C -0.037557 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 335.9427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2697 Y= 0.0958 Z= 0.0000 Tot= 0.2862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6850 YY= -22.7826 ZZ= -27.9363 XY= 0.0934 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7829 YY= 1.6854 ZZ= -3.4683 XY= 0.0934 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1906 YYY= 0.5228 ZZZ= 0.0000 XYY= -0.6343 XXY= 0.4696 XXZ= 0.0000 XZZ= -0.1538 YZZ= 0.0886 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.6261 YYYY= -248.4669 ZZZZ= -29.0061 XXXY= 66.2009 XXXZ= 0.0000 YYYX= 61.5343 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.7165 XXZZ= -33.7876 YYZZ= -55.9887 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.4365 N-N= 1.035531085896D+02 E-N=-5.675381559816D+02 KE= 1.544038774565D+02 Exact polarizability: 56.149 -19.945 60.688 0.000 0.000 15.514 Approx polarizability: 91.400 -39.277 89.574 0.000 0.000 21.584 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350296 0.000394220 0.000000000 2 1 0.000057735 -0.000041255 0.000000000 3 6 0.000704316 -0.000574116 0.000000000 4 1 -0.000193596 0.000240414 0.000000000 5 1 -0.000176593 0.000035773 0.000000000 6 6 0.000034265 -0.000208784 0.000000000 7 1 0.000298103 0.000147875 0.000000000 8 6 -0.000866838 -0.000008756 0.000000000 9 1 0.000440078 0.000295260 0.000000000 10 1 0.000052824 -0.000280632 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866838 RMS 0.000289018 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5531085896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 103.5531085896 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= 4192140. SCF Done: E(RB+HF-LYP) = -155.992237506 A.U. after 10 cycles Convg = 0.1292D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884926. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 44.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19279 -10.19172 -10.18477 -10.18293 -0.80151 Alpha occ. eigenvalues -- -0.72967 -0.60301 -0.55043 -0.46404 -0.45908 Alpha occ. eigenvalues -- -0.39150 -0.38473 -0.34426 -0.31988 -0.22909 Alpha virt. eigenvalues -- -0.02241 0.08547 0.11491 0.12545 0.13114 Alpha virt. eigenvalues -- 0.17464 0.19269 0.21191 0.32519 0.33706 Alpha virt. eigenvalues -- 0.39742 0.47208 0.51664 0.53015 0.57790 Alpha virt. eigenvalues -- 0.60792 0.62681 0.66247 0.67131 0.67149 Alpha virt. eigenvalues -- 0.69364 0.84305 0.85791 0.86379 0.88855 Alpha virt. eigenvalues -- 0.93796 0.94556 0.96241 1.06627 1.11822 Alpha virt. eigenvalues -- 1.13012 1.31957 1.34573 1.35407 1.42920 Alpha virt. eigenvalues -- 1.54120 1.65837 1.76707 1.82320 1.87598 Alpha virt. eigenvalues -- 1.94654 2.05235 2.10022 2.11450 2.16003 Alpha virt. eigenvalues -- 2.31570 2.39847 2.40547 2.47969 2.59919 Alpha virt. eigenvalues -- 2.73635 2.92640 2.98335 4.08659 4.12626 Alpha virt. eigenvalues -- 4.21268 4.44385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.747420 0.364785 0.634176 -0.021082 -0.036307 0.459967 2 H 0.364785 0.617635 -0.052271 -0.007013 0.005712 -0.052687 3 C 0.634176 -0.052271 5.064160 0.363186 0.370476 -0.027547 4 H -0.021082 -0.007013 0.363186 0.555727 -0.040619 0.003878 5 H -0.036307 0.005712 0.370476 -0.040619 0.554066 -0.010318 6 C 0.459967 -0.052687 -0.027547 0.003878 -0.010318 4.735543 7 H -0.050514 0.005519 -0.006213 -0.000008 0.005599 0.367305 8 C -0.028646 -0.006581 0.003729 -0.000218 0.000309 0.635429 9 H -0.010931 0.006054 0.000301 -0.000004 0.000013 -0.036378 10 H 0.003891 -0.000012 -0.000213 0.000003 -0.000004 -0.018944 7 8 9 10 1 C -0.050514 -0.028646 -0.010931 0.003891 2 H 0.005519 -0.006581 0.006054 -0.000012 3 C -0.006213 0.003729 0.000301 -0.000213 4 H -0.000008 -0.000218 -0.000004 0.000003 5 H 0.005599 0.000309 0.000013 -0.000004 6 C 0.367305 0.635429 -0.036378 -0.018944 7 H 0.596815 -0.051621 0.005796 -0.006889 8 C -0.051621 5.075028 0.366468 0.362394 9 H 0.005796 0.366468 0.580596 -0.043421 10 H -0.006889 0.362394 -0.043421 0.559918 Mulliken atomic charges: 1 1 C -0.062760 2 H 0.118859 3 C -0.349782 4 H 0.146151 5 H 0.151073 6 C -0.056247 7 H 0.134213 8 C -0.356290 9 H 0.131506 10 H 0.143278 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056100 2 H 0.000000 3 C -0.052558 4 H 0.000000 5 H 0.000000 6 C 0.077965 7 H 0.000000 8 C -0.081506 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.044850 2 H -0.005313 3 C -0.094991 4 H 0.025581 5 H 0.031854 6 C 0.069759 7 H 0.006230 8 C -0.116072 9 H 0.016310 10 H 0.021792 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039538 2 H 0.000000 3 C -0.037556 4 H 0.000000 5 H 0.000000 6 C 0.075989 7 H 0.000000 8 C -0.077970 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 335.9427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2697 Y= -0.0958 Z= 0.0000 Tot= 0.2862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6850 YY= -22.7826 ZZ= -27.9363 XY= 0.0934 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7829 YY= 1.6854 ZZ= -3.4683 XY= 0.0934 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1906 YYY= -0.5228 ZZZ= 0.0000 XYY= 0.6343 XXY= -0.4697 XXZ= 0.0000 XZZ= 0.1538 YZZ= -0.0886 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.6261 YYYY= -248.4669 ZZZZ= -29.0061 XXXY= 66.2009 XXXZ= 0.0000 YYYX= 61.5343 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.7165 XXZZ= -33.7876 YYZZ= -55.9887 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.4365 N-N= 1.035531085896D+02 E-N=-5.675381560336D+02 KE= 1.544038774557D+02 Exact polarizability: 56.149 -19.945 60.688 0.000 0.000 15.514 Approx polarizability: 91.400 -39.277 89.574 0.000 0.000 21.584 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033028 0.000208980 0.000000000 2 1 -0.000298663 -0.000147920 0.000000000 3 6 0.000866285 0.000008218 0.000000000 4 1 -0.000052774 0.000280698 0.000000000 5 1 -0.000440253 -0.000294939 0.000000000 6 6 0.000351540 -0.000394026 0.000000000 7 1 -0.000058300 0.000041211 0.000000000 8 6 -0.000704870 0.000573579 0.000000000 9 1 0.000176415 -0.000035454 0.000000000 10 1 0.000193647 -0.000240349 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866285 RMS 0.000289031 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5531085896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 103.5531085896 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= 4192140. SCF Done: E(RB+HF-LYP) = -155.992245614 A.U. after 9 cycles Convg = 0.8803D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884926. 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. 2 vectors were produced by pass 8. 2 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= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 44.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19424 -10.19026 -10.18567 -10.18203 -0.80155 Alpha occ. eigenvalues -- -0.72965 -0.60304 -0.55041 -0.46422 -0.45893 Alpha occ. eigenvalues -- -0.39144 -0.38483 -0.34417 -0.31992 -0.22906 Alpha virt. eigenvalues -- -0.02244 0.08550 0.11481 0.12372 0.13303 Alpha virt. eigenvalues -- 0.17490 0.19144 0.21285 0.32500 0.33720 Alpha virt. eigenvalues -- 0.39744 0.47206 0.51663 0.53009 0.57793 Alpha virt. eigenvalues -- 0.60779 0.62699 0.66220 0.67115 0.67179 Alpha virt. eigenvalues -- 0.69379 0.84309 0.85695 0.86460 0.88854 Alpha virt. eigenvalues -- 0.93774 0.94589 0.96242 1.06625 1.11792 Alpha virt. eigenvalues -- 1.13042 1.31959 1.34573 1.35407 1.42918 Alpha virt. eigenvalues -- 1.54122 1.65836 1.76708 1.82319 1.87595 Alpha virt. eigenvalues -- 1.94654 2.05236 2.10022 2.11449 2.16003 Alpha virt. eigenvalues -- 2.31570 2.39847 2.40545 2.47972 2.59918 Alpha virt. eigenvalues -- 2.73636 2.92640 2.98336 4.08652 4.12632 Alpha virt. eigenvalues -- 4.21268 4.44386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.743265 0.367380 0.634240 -0.019408 -0.038052 0.459901 2 H 0.367380 0.599983 -0.050205 -0.006765 0.005698 -0.052381 3 C 0.634240 -0.050205 5.064326 0.364450 0.368676 -0.027974 4 H -0.019408 -0.006765 0.364450 0.543320 -0.040887 0.003829 5 H -0.038052 0.005698 0.368676 -0.040887 0.568828 -0.010718 6 C 0.459901 -0.052381 -0.027974 0.003829 -0.010718 4.739837 7 H -0.050783 0.005520 -0.006376 -0.000015 0.005909 0.364762 8 C -0.028237 -0.006408 0.003730 -0.000211 0.000311 0.635357 9 H -0.010516 0.005739 0.000300 -0.000004 0.000013 -0.034655 10 H 0.003939 -0.000005 -0.000221 0.000003 -0.000004 -0.020640 7 8 9 10 1 C -0.050783 -0.028237 -0.010516 0.003939 2 H 0.005520 -0.006408 0.005739 -0.000005 3 C -0.006376 0.003730 0.000300 -0.000221 4 H -0.000015 -0.000211 -0.000004 0.000003 5 H 0.005909 0.000311 0.000013 -0.000004 6 C 0.364762 0.635357 -0.034655 -0.020640 7 H 0.614352 -0.053715 0.005810 -0.007140 8 C -0.053715 5.074937 0.368501 0.360862 9 H 0.005810 0.368501 0.565460 -0.043137 10 H -0.007140 0.360862 -0.043137 0.572746 Mulliken atomic charges: 1 1 C -0.061728 2 H 0.131444 3 C -0.350947 4 H 0.155689 5 H 0.140226 6 C -0.057319 7 H 0.121675 8 C -0.355127 9 H 0.142490 10 H 0.133597 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069716 2 H 0.000000 3 C -0.055032 4 H 0.000000 5 H 0.000000 6 C 0.064356 7 H 0.000000 8 C -0.079041 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.034741 2 H 0.004184 3 C -0.091396 4 H 0.033039 5 H 0.023578 6 C 0.079848 7 H -0.003234 8 C -0.119643 9 H 0.024666 10 H 0.014216 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038926 2 H 0.000000 3 C -0.034779 4 H 0.000000 5 H 0.000000 6 C 0.076614 7 H 0.000000 8 C -0.080761 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 335.9434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0958 Y= -0.2915 Z= 0.0000 Tot= 0.3069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6833 YY= -22.7852 ZZ= -27.9363 XY= 0.0939 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7850 YY= 1.6830 ZZ= -3.4680 XY= 0.0939 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2176 YYY= -1.9634 ZZZ= 0.0000 XYY= 0.6638 XXY= -0.4979 XXZ= 0.0000 XZZ= 0.0898 YZZ= -0.1695 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.6081 YYYY= -248.5048 ZZZZ= -29.0062 XXXY= 66.1989 XXXZ= 0.0000 YYYX= 61.5447 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.7186 XXZZ= -33.7869 YYZZ= -55.9900 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.4369 N-N= 1.035531085896D+02 E-N=-5.675381579212D+02 KE= 1.544038932142D+02 Exact polarizability: 56.150 -19.952 60.703 0.000 0.000 15.514 Approx polarizability: 91.404 -39.294 89.609 0.000 0.000 21.584 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310419 0.000020586 0.000000000 2 1 0.000042277 -0.000068072 0.000000000 3 6 0.000626320 -0.000191020 0.000000000 4 1 -0.000092826 0.000432521 0.000000000 5 1 -0.000238153 -0.000140601 0.000000000 6 6 0.000101975 -0.000625701 0.000000000 7 1 0.000270836 0.000122173 0.000000000 8 6 -0.000966989 0.000371804 0.000000000 9 1 0.000407488 0.000128539 0.000000000 10 1 0.000159489 -0.000050230 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966989 RMS 0.000293153 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5531085896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 103.5531085896 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= 4192140. SCF Done: E(RB+HF-LYP) = -155.992245611 A.U. after 9 cycles Convg = 0.8805D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884926. 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. 2 vectors were produced by pass 8. 2 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= 2.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 44.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19424 -10.19026 -10.18567 -10.18203 -0.80155 Alpha occ. eigenvalues -- -0.72965 -0.60304 -0.55041 -0.46422 -0.45893 Alpha occ. eigenvalues -- -0.39144 -0.38483 -0.34417 -0.31992 -0.22906 Alpha virt. eigenvalues -- -0.02244 0.08550 0.11481 0.12372 0.13303 Alpha virt. eigenvalues -- 0.17490 0.19144 0.21285 0.32500 0.33720 Alpha virt. eigenvalues -- 0.39744 0.47206 0.51663 0.53009 0.57793 Alpha virt. eigenvalues -- 0.60779 0.62699 0.66220 0.67115 0.67179 Alpha virt. eigenvalues -- 0.69379 0.84309 0.85695 0.86460 0.88854 Alpha virt. eigenvalues -- 0.93774 0.94589 0.96242 1.06625 1.11792 Alpha virt. eigenvalues -- 1.13042 1.31959 1.34573 1.35407 1.42918 Alpha virt. eigenvalues -- 1.54122 1.65836 1.76708 1.82319 1.87595 Alpha virt. eigenvalues -- 1.94654 2.05236 2.10022 2.11449 2.16003 Alpha virt. eigenvalues -- 2.31570 2.39847 2.40545 2.47972 2.59918 Alpha virt. eigenvalues -- 2.73636 2.92640 2.98336 4.08652 4.12632 Alpha virt. eigenvalues -- 4.21268 4.44386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739838 0.364762 0.635356 -0.020640 -0.034655 0.459901 2 H 0.364762 0.614351 -0.053715 -0.007140 0.005810 -0.050783 3 C 0.635356 -0.053715 5.074937 0.360862 0.368501 -0.028237 4 H -0.020640 -0.007140 0.360862 0.572747 -0.043137 0.003939 5 H -0.034655 0.005810 0.368501 -0.043137 0.565460 -0.010516 6 C 0.459901 -0.050783 -0.028237 0.003939 -0.010516 4.743264 7 H -0.052381 0.005520 -0.006408 -0.000005 0.005739 0.367380 8 C -0.027974 -0.006376 0.003730 -0.000221 0.000300 0.634240 9 H -0.010718 0.005909 0.000311 -0.000004 0.000013 -0.038052 10 H 0.003829 -0.000015 -0.000211 0.000003 -0.000004 -0.019408 7 8 9 10 1 C -0.052381 -0.027974 -0.010718 0.003829 2 H 0.005520 -0.006376 0.005909 -0.000015 3 C -0.006408 0.003730 0.000311 -0.000211 4 H -0.000005 -0.000221 -0.000004 0.000003 5 H 0.005739 0.000300 0.000013 -0.000004 6 C 0.367380 0.634240 -0.038052 -0.019408 7 H 0.599983 -0.050205 0.005698 -0.006765 8 C -0.050205 5.064326 0.368676 0.364450 9 H 0.005698 0.368676 0.568828 -0.040887 10 H -0.006765 0.364450 -0.040887 0.543320 Mulliken atomic charges: 1 1 C -0.057319 2 H 0.121675 3 C -0.355127 4 H 0.133596 5 H 0.142490 6 C -0.061728 7 H 0.131444 8 C -0.350947 9 H 0.140226 10 H 0.155689 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064356 2 H 0.000000 3 C -0.079040 4 H 0.000000 5 H 0.000000 6 C 0.069716 7 H 0.000000 8 C -0.055032 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.079847 2 H -0.003233 3 C -0.119642 4 H 0.014215 5 H 0.024666 6 C 0.034742 7 H 0.004184 8 C -0.091396 9 H 0.023578 10 H 0.033039 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076614 2 H 0.000000 3 C -0.080761 4 H 0.000000 5 H 0.000000 6 C 0.038926 7 H 0.000000 8 C -0.034779 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 335.9434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0958 Y= 0.2915 Z= 0.0000 Tot= 0.3069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6833 YY= -22.7852 ZZ= -27.9363 XY= 0.0939 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7850 YY= 1.6830 ZZ= -3.4680 XY= 0.0939 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2175 YYY= 1.9634 ZZZ= 0.0000 XYY= -0.6638 XXY= 0.4979 XXZ= 0.0000 XZZ= -0.0898 YZZ= 0.1695 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.6081 YYYY= -248.5048 ZZZZ= -29.0062 XXXY= 66.1989 XXXZ= 0.0000 YYYX= 61.5447 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.7186 XXZZ= -33.7869 YYZZ= -55.9900 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.4369 N-N= 1.035531085896D+02 E-N=-5.675381579161D+02 KE= 1.544038932216D+02 Exact polarizability: 56.150 -19.952 60.703 0.000 0.000 15.514 Approx polarizability: 91.404 -39.294 89.609 0.000 0.000 21.584 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100734 0.000625896 0.000000000 2 1 -0.000271398 -0.000122218 0.000000000 3 6 0.000966436 -0.000372339 0.000000000 4 1 -0.000159438 0.000050294 0.000000000 5 1 -0.000407664 -0.000128219 0.000000000 6 6 0.000311659 -0.000020390 0.000000000 7 1 -0.000042840 0.000068029 0.000000000 8 6 -0.000626874 0.000190481 0.000000000 9 1 0.000237977 0.000140920 0.000000000 10 1 0.000092876 -0.000432453 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966436 RMS 0.000293206 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.5531085896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 103.5531085896 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= 4192140. SCF Done: E(RB+HF-LYP) = -155.992164951 A.U. after 7 cycles Convg = 0.7549D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884926. 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. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 44.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19241 -10.19207 -10.18384 -10.18384 -0.80150 Alpha occ. eigenvalues -- -0.72966 -0.60299 -0.55042 -0.46402 -0.45904 Alpha occ. eigenvalues -- -0.39151 -0.38474 -0.34428 -0.31987 -0.22909 Alpha virt. eigenvalues -- -0.02240 0.08547 0.11546 0.12567 0.13070 Alpha virt. eigenvalues -- 0.17483 0.19235 0.21183 0.32541 0.33685 Alpha virt. eigenvalues -- 0.39740 0.47206 0.51664 0.53016 0.57786 Alpha virt. eigenvalues -- 0.60798 0.62680 0.66249 0.67141 0.67148 Alpha virt. eigenvalues -- 0.69353 0.84349 0.85752 0.86387 0.88846 Alpha virt. eigenvalues -- 0.93858 0.94502 0.96233 1.06627 1.11828 Alpha virt. eigenvalues -- 1.13007 1.31960 1.34575 1.35405 1.42921 Alpha virt. eigenvalues -- 1.54121 1.65839 1.76707 1.82321 1.87599 Alpha virt. eigenvalues -- 1.94655 2.05235 2.10023 2.11452 2.16003 Alpha virt. eigenvalues -- 2.31571 2.39847 2.40548 2.47970 2.59920 Alpha virt. eigenvalues -- 2.73636 2.92641 2.98336 4.08661 4.12627 Alpha virt. eigenvalues -- 4.21268 4.44386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.741422 0.366109 0.634884 -0.020018 -0.036354 0.459932 2 H 0.366109 0.607110 -0.051943 -0.006950 0.005754 -0.051591 3 C 0.634884 -0.051943 5.069457 0.362786 0.368586 -0.028107 4 H -0.020018 -0.006950 0.362786 0.557819 -0.042004 0.003884 5 H -0.036354 0.005754 0.368586 -0.042004 0.567151 -0.010616 6 C 0.459932 -0.051591 -0.028107 0.003884 -0.010616 4.741421 7 H -0.051592 0.005519 -0.006392 -0.000010 0.005822 0.366109 8 C -0.028108 -0.006391 0.003728 -0.000216 0.000305 0.634885 9 H -0.010616 0.005822 0.000305 -0.000004 0.000013 -0.036354 10 H 0.003884 -0.000010 -0.000216 0.000003 -0.000004 -0.020018 7 8 9 10 1 C -0.051592 -0.028108 -0.010616 0.003884 2 H 0.005519 -0.006391 0.005822 -0.000010 3 C -0.006392 0.003728 0.000305 -0.000216 4 H -0.000010 -0.000216 -0.000004 0.000003 5 H 0.005822 0.000305 0.000013 -0.000004 6 C 0.366109 0.634885 -0.036354 -0.020018 7 H 0.607110 -0.051943 0.005754 -0.006950 8 C -0.051943 5.069456 0.368586 0.362786 9 H 0.005754 0.368586 0.567152 -0.042004 10 H -0.006950 0.362786 -0.042004 0.557819 Mulliken atomic charges: 1 1 C -0.059542 2 H 0.126573 3 C -0.353088 4 H 0.144710 5 H 0.141347 6 C -0.059542 7 H 0.126572 8 C -0.353088 9 H 0.141347 10 H 0.144710 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067030 2 H 0.000000 3 C -0.067030 4 H 0.000000 5 H 0.000000 6 C 0.067030 7 H 0.000000 8 C -0.067030 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.057294 2 H 0.000474 3 C -0.105561 4 H 0.023675 5 H 0.024118 6 C 0.057295 7 H 0.000474 8 C -0.105561 9 H 0.024117 10 H 0.023675 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057768 2 H 0.000000 3 C -0.057768 4 H 0.000000 5 H 0.000000 6 C 0.057769 7 H 0.000000 8 C -0.057769 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 335.9413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0745 Tot= 0.0745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6830 YY= -22.7828 ZZ= -27.9362 XY= 0.0933 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7843 YY= 1.6846 ZZ= -3.4689 XY= 0.0933 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0883 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0872 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1478 XYZ= 0.0726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.6072 YYYY= -248.4674 ZZZZ= -29.0061 XXXY= 66.1970 XXXZ= 0.0000 YYYX= 61.5342 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.7132 XXZZ= -33.7864 YYZZ= -55.9886 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.4363 N-N= 1.035531085896D+02 E-N=-5.675383016728D+02 KE= 1.544038876570D+02 Exact polarizability: 56.148 -19.947 60.687 0.000 0.000 15.514 Approx polarizability: 91.403 -39.283 89.574 0.000 0.000 21.584 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189945 0.000282308 0.000136462 2 1 -0.000110959 -0.000092005 -0.000207932 3 6 0.000778907 -0.000272511 0.000588652 4 1 -0.000126491 0.000261174 -0.000254868 5 1 -0.000323869 -0.000133046 -0.000262314 6 6 0.000191172 -0.000282105 0.000136462 7 1 0.000110401 0.000091961 -0.000207931 8 6 -0.000779457 0.000271970 0.000588652 9 1 0.000323699 0.000133368 -0.000262314 10 1 0.000126542 -0.000261114 -0.000254869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779457 RMS 0.000323195 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= 2.3935975849D-03 Isotropic polarizability= 44.12 Bohr**3. 1 2 3 1 0.561483D+02 2 -0.199471D+02 0.606915D+02 3 0.000000D+00 0.000000D+00 0.155137D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.2153999115D-07 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 18 D= 1.5226458409D-03 Max difference in off-diagonal hyperpolarizabilities= 3.4301683820D-07 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 0.146925D-03 K= 2 block: 1 2 1 -0.847098D-04 2 -0.470178D-04 -0.108483D-03 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.516230D-05 0.456340D-05 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -21.4855 -6.4129 -0.0005 0.0008 0.0012 9.2524 Low frequencies --- 177.0237 299.4938 517.1237 Diagonal vibrational polarizability: 0.3599425 0.8639325 3.9592762 Diagonal vibrational hyperpolarizability: -0.0000192 -0.0000440 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 -- 177.0237 299.4938 517.1214 Red. masses -- 2.6468 2.1700 2.6969 Frc consts -- 0.0489 0.1147 0.4249 IR Inten -- 0.1939 2.6112 0.0000 Raman Activ -- 0.0000 0.0000 10.8830 Depolar (P) -- 0.7500 0.7098 0.3232 Depolar (U) -- 0.8571 0.8303 0.4885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 -0.11 -0.14 0.00 0.17 -0.03 0.00 2 1 0.00 0.00 -0.40 -0.03 -0.29 0.00 0.22 -0.15 0.00 3 6 0.00 0.00 0.18 0.08 0.12 0.00 0.11 -0.18 0.00 4 1 0.00 0.00 0.27 0.41 0.11 0.00 -0.19 -0.18 0.00 5 1 0.00 0.00 0.44 -0.06 0.42 0.00 0.24 -0.47 0.00 6 6 0.00 0.00 -0.21 -0.11 -0.14 0.00 -0.17 0.03 0.00 7 1 0.00 0.00 -0.40 -0.03 -0.29 0.00 -0.22 0.15 0.00 8 6 0.00 0.00 0.18 0.08 0.12 0.00 -0.11 0.18 0.00 9 1 0.00 0.00 0.44 -0.06 0.42 0.00 -0.24 0.47 0.00 10 1 0.00 0.00 0.27 0.41 0.11 0.00 0.19 0.18 0.00 4 5 6 A" A" A' Frequencies -- 540.7801 782.7007 907.9909 Red. masses -- 1.0746 1.6676 1.8169 Frc consts -- 0.1852 0.6019 0.8826 IR Inten -- 8.0463 0.0000 0.0000 Raman Activ -- 0.0000 17.1143 0.3344 Depolar (P) -- 0.7500 0.7500 0.1620 Depolar (U) -- 0.8571 0.8571 0.2788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.17 0.04 0.13 0.00 2 1 0.00 0.00 0.32 0.00 0.00 -0.10 0.09 0.04 0.00 3 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 0.13 0.00 4 1 0.00 0.00 0.49 0.00 0.00 -0.60 -0.56 0.15 0.00 5 1 0.00 0.00 -0.39 0.00 0.00 0.32 0.16 -0.30 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 -0.17 -0.04 -0.13 0.00 7 1 0.00 0.00 0.32 0.00 0.00 0.10 -0.09 -0.04 0.00 8 6 0.00 0.00 0.02 0.00 0.00 0.01 0.02 -0.13 0.00 9 1 0.00 0.00 -0.39 0.00 0.00 -0.32 -0.16 0.30 0.00 10 1 0.00 0.00 0.49 0.00 0.00 0.60 0.56 -0.15 0.00 7 8 9 A" A" A" Frequencies -- 930.2756 934.2424 1002.7246 Red. masses -- 1.3650 1.3481 1.1729 Frc consts -- 0.6960 0.6932 0.6948 IR Inten -- 78.3870 0.0000 0.0000 Raman Activ -- 0.0000 3.4421 2.3491 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.08 2 1 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.60 3 6 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.02 4 1 0.00 0.00 -0.50 0.00 0.00 -0.45 0.00 0.00 -0.24 5 1 0.00 0.00 -0.48 0.00 0.00 -0.53 0.00 0.00 0.28 6 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.08 7 1 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.60 8 6 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.02 9 1 0.00 0.00 -0.48 0.00 0.00 0.53 0.00 0.00 -0.28 10 1 0.00 0.00 -0.50 0.00 0.00 0.45 0.00 0.00 0.24 10 11 12 A' A" A' Frequencies -- 1011.2093 1064.0472 1240.6183 Red. masses -- 1.1959 1.0901 1.9465 Frc consts -- 0.7205 0.7272 1.7652 IR Inten -- 2.2963 25.8651 0.0000 Raman Activ -- 0.0000 0.0000 34.6388 Depolar (P) -- 0.6971 0.7500 0.4891 Depolar (U) -- 0.8215 0.8571 0.6569 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.00 0.00 0.06 -0.11 -0.16 0.00 2 1 -0.13 0.35 0.00 0.00 0.00 -0.59 0.08 -0.56 0.00 3 6 -0.04 -0.08 0.00 0.00 0.00 0.00 0.02 0.06 0.00 4 1 0.42 -0.09 0.00 0.00 0.00 0.21 -0.24 0.07 0.00 5 1 -0.22 0.34 0.00 0.00 0.00 -0.32 0.15 -0.23 0.00 6 6 0.03 0.02 0.00 0.00 0.00 0.06 0.11 0.16 0.00 7 1 -0.13 0.35 0.00 0.00 0.00 -0.59 -0.08 0.56 0.00 8 6 -0.04 -0.08 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 9 1 -0.22 0.34 0.00 0.00 0.00 -0.32 -0.15 0.23 0.00 10 1 0.42 -0.09 0.00 0.00 0.00 0.21 0.24 -0.07 0.00 13 14 15 A' A' A' Frequencies -- 1329.2351 1331.2611 1435.9134 Red. masses -- 1.3526 1.2796 1.2543 Frc consts -- 1.4081 1.3362 1.5238 IR Inten -- 0.0000 2.0517 2.7106 Raman Activ -- 52.8629 0.0000 0.0000 Depolar (P) -- 0.3766 0.3779 0.2068 Depolar (U) -- 0.5472 0.5485 0.3427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.00 0.05 0.05 0.00 -0.07 0.07 0.00 2 1 -0.33 0.47 0.00 0.35 -0.54 0.00 0.01 -0.13 0.00 3 6 0.09 0.01 0.00 -0.08 -0.02 0.00 0.01 -0.02 0.00 4 1 0.05 0.00 0.00 0.09 -0.03 0.00 0.51 -0.06 0.00 5 1 0.25 -0.31 0.00 -0.17 0.20 0.00 0.20 -0.41 0.00 6 6 0.08 0.03 0.00 0.05 0.05 0.00 -0.07 0.07 0.00 7 1 0.33 -0.46 0.00 0.35 -0.54 0.00 0.01 -0.13 0.00 8 6 -0.09 -0.01 0.00 -0.08 -0.02 0.00 0.01 -0.02 0.00 9 1 -0.25 0.31 0.00 -0.17 0.20 0.00 0.20 -0.41 0.00 10 1 -0.05 0.00 0.00 0.09 -0.03 0.00 0.51 -0.06 0.00 16 17 18 A' A' A' Frequencies -- 1497.2870 1678.9604 1731.1016 Red. masses -- 1.2190 3.5165 4.4531 Frc consts -- 1.6101 5.8403 7.8624 IR Inten -- 0.0000 12.4614 0.0000 Raman Activ -- 54.2159 0.0000 224.5703 Depolar (P) -- 0.4304 0.2475 0.2697 Depolar (U) -- 0.6018 0.3968 0.4248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.00 0.17 -0.15 0.00 -0.22 0.23 0.00 2 1 0.12 -0.21 0.00 0.03 0.18 0.00 0.06 -0.38 0.00 3 6 -0.05 0.01 0.00 -0.20 0.16 0.00 0.19 -0.14 0.00 4 1 0.51 -0.02 0.00 0.36 0.16 0.00 -0.25 -0.14 0.00 5 1 0.14 -0.39 0.00 0.04 -0.44 0.00 0.00 0.33 0.00 6 6 0.03 -0.08 0.00 0.17 -0.15 0.00 0.22 -0.23 0.00 7 1 -0.12 0.21 0.00 0.03 0.18 0.00 -0.06 0.38 0.00 8 6 0.05 -0.01 0.00 -0.20 0.16 0.00 -0.19 0.14 0.00 9 1 -0.14 0.39 0.00 0.04 -0.44 0.00 0.00 -0.33 0.00 10 1 -0.51 0.02 0.00 0.36 0.16 0.00 0.25 0.14 0.00 19 20 21 A' A' A' Frequencies -- 3148.1966 3157.7087 3161.6134 Red. masses -- 1.0775 1.0653 1.0856 Frc consts -- 6.2922 6.2584 6.3934 IR Inten -- 0.0000 31.1535 9.0225 Raman Activ -- 41.9621 0.0000 0.0033 Depolar (P) -- 0.6554 0.1102 0.1399 Depolar (U) -- 0.7918 0.1985 0.2454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.03 -0.02 0.00 -0.04 -0.02 0.00 2 1 0.56 0.28 0.00 0.41 0.21 0.00 0.47 0.23 0.00 3 6 -0.01 0.01 0.00 -0.03 0.02 0.00 0.04 -0.01 0.00 4 1 -0.02 -0.23 0.00 -0.02 -0.36 0.00 0.02 0.22 0.00 5 1 0.19 0.09 0.00 0.36 0.17 0.00 -0.38 -0.18 0.00 6 6 0.05 0.02 0.00 -0.03 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.56 -0.28 0.00 0.41 0.21 0.00 0.47 0.23 0.00 8 6 0.01 -0.01 0.00 -0.03 0.02 0.00 0.04 -0.01 0.00 9 1 -0.19 -0.09 0.00 0.36 0.17 0.00 -0.38 -0.18 0.00 10 1 0.02 0.23 0.00 -0.02 -0.36 0.00 0.02 0.22 0.00 22 23 24 A' A' A' Frequencies -- 3162.0129 3242.4514 3242.8900 Red. masses -- 1.0714 1.1155 1.1152 Frc consts -- 6.3115 6.9098 6.9096 IR Inten -- 0.0001 0.0001 33.6585 Raman Activ -- 267.1289 166.7795 0.0004 Depolar (P) -- 0.1444 0.6236 0.6228 Depolar (U) -- 0.2523 0.7682 0.7676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.27 0.13 0.00 0.06 0.03 0.00 -0.08 -0.04 0.00 3 6 0.04 -0.01 0.00 -0.03 -0.06 0.00 0.03 0.06 0.00 4 1 0.02 0.35 0.00 0.02 0.57 0.00 -0.02 -0.57 0.00 5 1 -0.49 -0.23 0.00 0.37 0.16 0.00 -0.37 -0.16 0.00 6 6 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.27 -0.13 0.00 -0.06 -0.03 0.00 -0.08 -0.04 0.00 8 6 -0.04 0.01 0.00 0.03 0.06 0.00 0.03 0.06 0.00 9 1 0.48 0.22 0.00 -0.37 -0.16 0.00 -0.37 -0.16 0.00 10 1 -0.02 -0.35 0.00 -0.02 -0.57 0.00 -0.02 -0.57 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 42.66057 409.24796 451.90852 X -0.54569 0.83799 0.00000 Y 0.83799 0.54569 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.03030 0.21164 0.19166 Rotational constants (GHZ): 42.30467 4.40990 3.99360 Zero-point vibrational energy 224460.5 (Joules/Mol) 53.64734 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 254.70 430.90 744.02 778.06 1126.13 (Kelvin) 1306.39 1338.46 1344.16 1442.70 1454.90 1530.92 1784.97 1912.47 1915.39 2065.96 2154.26 2415.65 2490.67 4529.55 4543.23 4548.85 4549.43 4665.16 4665.79 Zero-point correction= 0.085492 (Hartree/Particle) Thermal correction to Energy= 0.090132 Thermal correction to Enthalpy= 0.091077 Thermal correction to Gibbs Free Energy= 0.059051 Sum of electronic and zero-point Energies= -155.906645 Sum of electronic and thermal Energies= -155.902005 Sum of electronic and thermal Enthalpies= -155.901061 Sum of electronic and thermal Free Energies= -155.933086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.559 15.704 67.403 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.582 Vibrational 54.781 9.742 5.937 Vibration 1 0.628 1.871 2.360 Vibration 2 0.692 1.675 1.420 Vibration 3 0.872 1.212 0.617 Vibration 4 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.689261D-27 -27.161617 -62.541933 Total V=0 0.145248D+13 12.162111 28.004295 Vib (Bot) 0.138801D-38 -38.857607 -89.472946 Vib (Bot) 1 0.113575D+01 0.055284 0.127297 Vib (Bot) 2 0.635175D+00 -0.197107 -0.453855 Vib (Bot) 3 0.312962D+00 -0.504508 -1.161673 Vib (Bot) 4 0.292759D+00 -0.533490 -1.228407 Vib (V=0) 0.292496D+01 0.466121 1.073282 Vib (V=0) 1 0.174094D+01 0.240784 0.554426 Vib (V=0) 2 0.130836D+01 0.116727 0.268775 Vib (V=0) 3 0.108987D+01 0.037374 0.086057 Vib (V=0) 4 0.107940D+01 0.033184 0.076408 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.317964D+05 4.502378 10.367109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335856 0.000000000 0.000050806 2 1 0.000036008 0.000000000 0.000138877 3 6 0.000577012 0.000000000 -0.000588103 4 1 -0.000290524 0.000000000 0.000002831 5 1 -0.000017080 0.000000000 0.000350235 6 6 0.000336217 0.000000000 -0.000052019 7 1 -0.000036209 0.000000000 -0.000138347 8 6 -0.000576765 0.000000000 0.000588833 9 1 0.000016715 0.000000000 -0.000350208 10 1 0.000290482 0.000000000 -0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588833 RMS 0.000261090 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000336( 1) 0.000000( 11) 0.000051( 21) 2 H 0.000036( 2) 0.000000( 12) 0.000139( 22) 3 C 0.000577( 3) 0.000000( 13) -0.000588( 23) 4 H -0.000291( 4) 0.000000( 14) 0.000003( 24) 5 H -0.000017( 5) 0.000000( 15) 0.000350( 25) 6 C 0.000336( 6) 0.000000( 16) -0.000052( 26) 7 H -0.000036( 7) 0.000000( 17) -0.000138( 27) 8 C -0.000577( 8) 0.000000( 18) 0.000589( 28) 9 H 0.000017( 9) 0.000000( 19) -0.000350( 29) 10 H 0.000290( 10) 0.000000( 20) -0.000003( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000588833 RMS 0.000261090 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. Eigenvalues --- 0.00301 0.00733 0.01394 0.02353 0.03291 Eigenvalues --- 0.05273 0.06524 0.06709 0.08113 0.08442 Eigenvalues --- 0.10565 0.15281 0.16496 0.16710 0.21759 Eigenvalues --- 0.25539 0.39024 0.57823 0.61887 0.80739 Eigenvalues --- 0.91539 1.02243 1.42189 1.44845 Angle between quadratic step and forces= 66.93 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000081 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.24652 -0.00034 0.00000 0.00010 0.00015 1.24667 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.58579 0.00005 0.00000 -0.00061 -0.00071 0.58508 X2 1.28487 0.00004 0.00000 0.00149 0.00170 1.28657 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.64576 0.00014 0.00000 -0.00024 -0.00035 2.64541 X3 3.42790 0.00058 0.00000 0.00064 0.00059 3.42849 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.70094 -0.00059 0.00000 -0.00103 -0.00131 -0.70225 X4 5.24790 -0.00029 0.00000 -0.00155 -0.00153 5.24637 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.24809 0.00000 0.00000 0.00166 0.00123 0.24933 X5 3.46331 -0.00002 0.00000 0.00167 0.00145 3.46476 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -2.75754 0.00035 0.00000 0.00004 -0.00024 -2.75778 X6 -1.24652 0.00034 0.00000 -0.00010 -0.00015 -1.24667 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -0.58579 -0.00005 0.00000 0.00061 0.00071 -0.58508 X7 -1.28486 -0.00004 0.00000 -0.00149 -0.00171 -1.28657 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -2.64576 -0.00014 0.00000 0.00024 0.00035 -2.64541 X8 -3.42791 -0.00058 0.00000 -0.00064 -0.00058 -3.42849 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.70093 0.00059 0.00000 0.00103 0.00131 0.70225 X9 -3.46331 0.00002 0.00000 -0.00167 -0.00144 -3.46475 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 2.75754 -0.00035 0.00000 -0.00004 0.00024 2.75778 X10 -5.24790 0.00029 0.00000 0.00155 0.00153 -5.24637 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 -0.24810 0.00000 0.00000 -0.00166 -0.00123 -0.24933 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.001708 0.001800 YES RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-1.380467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H6|PCUSER|10-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||1,3-Butadiene (CH2=CHCH=CH2)||0,1|C ,0.6596303721,0.,0.3099881723|H,0.6799240251,0.,1.4000750795|C,1.81396 89108,0.,-0.3709200308|H,2.7770702978,0.,0.1312858775|H,1.8327050348,0 .,-1.459227322|C,-0.6596299271,0.,-0.3099861428|H,-0.6799192886,0.,-1. 4000740036|C,-1.8139700751,0.,0.3709184244|H,-1.8327047686,0.,1.459225 7753|H,-2.7770709852,0.,-0.1312879458||Version=x86-Win32-G03RevB.04|St ate=1-A'|HF=-155.9921373|RMSD=1.793e-009|RMSF=2.611e-004|Dipole=0.0000 013,0.,0.|DipoleDeriv=0.1438485,0.,-0.0208502,0.,-0.0722019,0.,0.08357 98,0.,0.1002422,0.0140521,0.,0.0226779,0.,0.1100244,0.,-0.0320229,0.,- 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IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 13 minutes 15.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 13:15:17 2010.