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= 536. 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 12-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; ------------------------------- Crotonaldehyde(H(CH3)C=CH(CHO)) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.04825 0. 0.37847 H -0.9808 0. 1.46871 C 0.09618 0. -0.32287 H 0.10644 0. -1.41122 C -2.42907 0. -0.19648 H -2.9917 0.87943 0.14451 H -2.41588 0. -1.29039 H -2.9917 -0.87942 0.14451 C 1.40188 0. 0.35107 H 1.34861 0. 1.4645 O 2.47507 0. -0.22272 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 -1.048245 0.000000 0.378470 2 1 0 -0.980802 -0.000001 1.468710 3 6 0 0.096182 0.000000 -0.322872 4 1 0 0.106444 0.000001 -1.411218 5 6 0 -2.429068 0.000001 -0.196477 6 1 0 -2.991701 0.879426 0.144511 7 1 0 -2.415876 0.000002 -1.290389 8 1 0 -2.991701 -0.879425 0.144509 9 6 0 1.401877 -0.000001 0.351068 10 1 0 1.348612 -0.000001 1.464504 11 8 0 2.475069 0.000000 -0.222720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092324 0.000000 3 C 1.342235 2.090374 0.000000 4 H 2.129857 3.078326 1.088394 0.000000 5 C 1.495739 2.206880 2.528412 2.811480 0.000000 6 H 2.145961 2.563320 3.244512 3.576616 1.098279 7 H 2.157662 3.109994 2.691937 2.525213 1.093992 8 H 2.145960 2.563320 3.244512 3.576616 1.098279 9 C 2.450275 2.631784 1.469365 2.187190 3.869877 10 H 2.631425 2.329418 2.182498 3.132533 4.126709 11 O 3.574237 3.847595 2.380994 2.650077 4.904207 6 7 8 9 10 6 H 0.000000 7 H 1.778735 0.000000 8 H 1.758851 1.778735 0.000000 9 C 4.485486 4.155673 4.485486 0.000000 10 H 4.621049 4.664848 4.621049 1.114710 0.000000 11 O 5.549218 5.006122 5.549218 1.216953 2.028702 11 11 O 0.000000 Stoichiometry C4H6O Framework group C1[X(C4H6O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043449 0.391499 0.000000 2 1 0 0.962430 1.480814 0.000000 3 6 0 -0.092153 -0.324046 0.000000 4 1 0 -0.088856 -1.412434 0.000000 5 6 0 2.431327 -0.166202 0.000000 6 1 0 2.989669 0.181767 0.879426 7 1 0 2.431763 -1.260194 0.000000 8 1 0 2.989669 0.181767 -0.879425 9 6 0 -1.406141 0.333578 0.000000 10 1 0 -1.366751 1.447591 0.000000 11 8 0 -2.472102 -0.253536 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 32.9823124 2.1682170 2.0603324 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.971833495514 0.739825570988 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 1.971833495514 0.739825570988 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 1.971833495514 0.739825570988 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.971833495514 0.739825570988 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.818729949996 2.798333366194 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 1.818729949996 2.798333366194 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -0.174143584361 -0.612357330429 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 -0.174143584361 -0.612357330429 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 -0.174143584361 -0.612357330429 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -0.174143584361 -0.612357330429 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.167913284190 -2.669114014285 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 -0.167913284190 -2.669114014285 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.594542522112 -0.314076173750 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 C5 Shell 14 SP 3 bf 36 - 39 4.594542522112 -0.314076173750 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 C5 Shell 15 SP 1 bf 40 - 43 4.594542522112 -0.314076173750 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.594542522112 -0.314076173750 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 5.649655261805 0.343489955602 1.661873371098 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 5.649655261805 0.343489955602 1.661873371098 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.595366696104 -2.381420790388 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 4.595366696104 -2.381420790388 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 5.649654969623 0.343488943545 -1.661873313649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 5.649654969623 0.343488943545 -1.661873313649 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -2.657222208737 0.630370242922 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 C9 Shell 24 SP 3 bf 57 - 60 -2.657222208737 0.630370242922 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 C9 Shell 25 SP 1 bf 61 - 64 -2.657222208737 0.630370242922 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -2.657222208737 0.630370242922 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.582785026994 2.735550451469 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 -2.582785026994 2.735550451469 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 29 S 6 bf 73 - 73 -4.671596239189 -0.479112721316 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 30 SP 3 bf 74 - 77 -4.671596239189 -0.479112721316 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 31 SP 1 bf 78 - 81 -4.671596239189 -0.479112721316 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 32 D 1 bf 82 - 87 -4.671596239189 -0.479112721316 0.000000000000 0.8000000000D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.7734200214 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) (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) (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. 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) = -231.234182595 A.U. after 15 cycles Convg = 0.2759D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 186 with in-core refinement. Isotropic polarizability for W= 0.000000 46.71 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13817 -10.26975 -10.22486 -10.20393 -10.19931 Alpha occ. eigenvalues -- -1.03276 -0.81829 -0.72749 -0.60718 -0.57137 Alpha occ. eigenvalues -- -0.48636 -0.45043 -0.43381 -0.41668 -0.39899 Alpha occ. eigenvalues -- -0.38723 -0.37733 -0.27576 -0.24880 Alpha virt. eigenvalues -- -0.05478 0.06650 0.10109 0.10188 0.14567 Alpha virt. eigenvalues -- 0.15452 0.16145 0.16411 0.23699 0.28270 Alpha virt. eigenvalues -- 0.34230 0.39005 0.50913 0.51341 0.53955 Alpha virt. eigenvalues -- 0.54089 0.57156 0.63324 0.64970 0.66758 Alpha virt. eigenvalues -- 0.68042 0.70738 0.75395 0.81307 0.84169 Alpha virt. eigenvalues -- 0.85558 0.85952 0.87573 0.89771 0.93272 Alpha virt. eigenvalues -- 0.95882 0.99667 1.06069 1.10116 1.16153 Alpha virt. eigenvalues -- 1.25033 1.32176 1.37542 1.39322 1.51887 Alpha virt. eigenvalues -- 1.60267 1.60837 1.74130 1.77742 1.79502 Alpha virt. eigenvalues -- 1.82428 1.89114 1.95010 1.98576 2.03545 Alpha virt. eigenvalues -- 2.10873 2.16241 2.24035 2.30604 2.30761 Alpha virt. eigenvalues -- 2.40265 2.44388 2.56163 2.59960 2.71512 Alpha virt. eigenvalues -- 2.93622 2.95770 3.02356 3.87447 4.07613 Alpha virt. eigenvalues -- 4.14855 4.28536 4.43702 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13817 -10.26975 -10.22486 -10.20393 -10.19931 1 1 C 1S 0.00001 -0.00002 0.99265 -0.00650 -0.01627 2 2S 0.00007 -0.00014 0.04930 -0.00054 -0.00135 3 2PX -0.00012 0.00017 0.00008 -0.00024 0.00035 4 2PY 0.00002 -0.00008 -0.00010 0.00014 0.00023 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00039 -0.00100 -0.01543 0.00463 0.00589 7 3PX 0.00101 -0.00139 0.00027 0.00272 -0.00276 8 3PY -0.00041 0.00072 0.00202 -0.00103 -0.00076 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00004 -0.00908 -0.00036 -0.00017 11 4YY 0.00001 0.00006 -0.00927 -0.00009 -0.00015 12 4ZZ 0.00004 -0.00008 -0.00954 -0.00009 0.00002 13 4XY -0.00001 0.00008 0.00014 0.00011 -0.00009 14 4XZ 0.00000 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-0.00001 -0.00015 0.00032 0.00000 0.00000 83 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 84 4ZZ -0.00001 0.00003 -0.00005 0.00000 0.00000 85 4XY 0.00000 -0.00010 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00038 0.00017 87 4YZ 0.00000 0.00000 0.00000 0.00017 0.00000 71 72 73 74 75 71 10 H 1S 0.22259 72 2S 0.13190 0.22973 73 11 O 1S 0.00000 0.00003 2.07864 74 2S -0.00006 -0.00117 -0.04271 0.50963 75 2PX 0.00003 0.00109 0.00000 0.00000 0.66439 76 2PY -0.00048 -0.01269 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -0.00019 0.00643 -0.04028 0.44264 0.00000 79 3PX 0.00159 0.00795 0.00000 0.00000 0.19125 80 3PY -0.00966 -0.04726 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XX -0.00003 -0.00030 -0.00036 -0.00553 0.00000 83 4YY 0.00002 -0.00047 -0.00037 -0.00582 0.00000 84 4ZZ 0.00000 -0.00006 -0.00047 -0.00283 0.00000 85 4XY 0.00002 -0.00025 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2PY 0.78154 77 2PZ 0.00000 0.54297 78 3S 0.00000 0.00000 0.75452 79 3PX 0.00000 0.00000 0.00000 0.22677 80 3PY 0.25252 0.00000 0.00000 0.00000 0.33096 81 3PZ 0.00000 0.17558 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.01507 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.01222 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.00363 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 0.22736 82 4XX 0.00000 0.00287 83 4YY 0.00000 -0.00007 0.00158 84 4ZZ 0.00000 -0.00003 0.00012 0.00025 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00135 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 86 4XZ 0.00166 87 4YZ 0.00000 0.00049 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71852 3 2PX 0.76443 4 2PY 0.75241 5 2PZ 0.51108 6 3S 0.53272 7 3PX 0.18958 8 3PY 0.21742 9 3PZ 0.39054 10 4XX 0.00299 11 4YY 0.01232 12 4ZZ -0.02460 13 4XY 0.00933 14 4XZ 0.00755 15 4YZ 0.00129 16 2 H 1S 0.53056 17 2S 0.32435 18 3 C 1S 1.99185 19 2S 0.71036 20 2PX 0.75756 21 2PY 0.74681 22 2PZ 0.57583 23 3S 0.53788 24 3PX 0.19145 25 3PY 0.19168 26 3PZ 0.43164 27 4XX 0.00223 28 4YY 0.01304 29 4ZZ -0.02403 30 4XY 0.00994 31 4XZ 0.00403 32 4YZ 0.00212 33 4 H 1S 0.52735 34 2S 0.32558 35 5 C 1S 1.99184 36 2S 0.67756 37 2PX 0.70120 38 2PY 0.72364 39 2PZ 0.71721 40 3S 0.64406 41 3PX 0.30228 42 3PY 0.35072 43 3PZ 0.35894 44 4XX -0.00146 45 4YY 0.00734 46 4ZZ 0.00447 47 4XY 0.00506 48 4XZ 0.00981 49 4YZ 0.00326 50 6 H 1S 0.52068 51 2S 0.30702 52 7 H 1S 0.52475 53 2S 0.30655 54 8 H 1S 0.52068 55 2S 0.30702 56 9 C 1S 1.99197 57 2S 0.73257 58 2PX 0.74689 59 2PY 0.74693 60 2PZ 0.47096 61 3S 0.45019 62 3PX 0.10474 63 3PY 0.17724 64 3PZ 0.30091 65 4XX 0.01630 66 4YY 0.01689 67 4ZZ -0.02725 68 4XY 0.02493 69 4XZ 0.01442 70 4YZ 0.00300 71 10 H 1S 0.53598 72 2S 0.36769 73 11 O 1S 1.99259 74 2S 0.91303 75 2PX 0.98323 76 2PY 1.09463 77 2PZ 0.78276 78 3S 1.02415 79 3PX 0.49426 80 3PY 0.61016 81 3PZ 0.52318 82 4XX -0.00246 83 4YY -0.01137 84 4ZZ -0.00729 85 4XY 0.00768 86 4XZ 0.00831 87 4YZ 0.00245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933163 0.367665 0.537239 -0.046143 0.359669 -0.028359 2 H 0.367665 0.582576 -0.055030 0.005825 -0.052857 -0.000707 3 C 0.537239 -0.055030 5.183343 0.351687 -0.019567 -0.000951 4 H -0.046143 0.005825 0.351687 0.569095 -0.007513 0.000110 5 C 0.359669 -0.052857 -0.019567 -0.007513 5.100392 0.367653 6 H -0.028359 -0.000707 -0.000951 0.000110 0.367653 0.548322 7 H -0.036304 0.004328 -0.004402 0.005009 0.377688 -0.026560 8 H -0.028359 -0.000707 -0.000951 0.000110 0.367653 -0.031724 9 C 0.003476 -0.007416 0.341064 -0.032124 0.002944 -0.000102 10 H 0.011162 0.011102 -0.130781 0.005571 -0.000063 0.000011 11 O 0.004257 0.000133 -0.059258 0.001312 -0.000078 0.000001 7 8 9 10 11 1 C -0.036304 -0.028359 0.003476 0.011162 0.004257 2 H 0.004328 -0.000707 -0.007416 0.011102 0.000133 3 C -0.004402 -0.000951 0.341064 -0.130781 -0.059258 4 H 0.005009 0.000110 -0.032124 0.005571 0.001312 5 C 0.377688 0.367653 0.002944 -0.000063 -0.000078 6 H -0.026560 -0.031724 -0.000102 0.000011 0.000001 7 H 0.537929 -0.026560 0.000155 0.000012 0.000000 8 H -0.026560 0.548322 -0.000102 0.000011 0.000001 9 C 0.000155 -0.000102 4.582819 0.346008 0.533973 10 H 0.000012 0.000011 0.346008 0.716116 -0.055477 11 O 0.000000 0.000001 0.533973 -0.055477 7.990455 Mulliken atomic charges: 1 1 C -0.077466 2 H 0.145087 3 C -0.142393 4 H 0.147062 5 C -0.495922 6 H 0.172306 7 H 0.168705 8 H 0.172306 9 C 0.229304 10 H 0.096329 11 O -0.415318 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067622 2 H 0.000000 3 C 0.004669 4 H 0.000000 5 C 0.017394 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.325633 10 H 0.000000 11 O -0.415318 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.216554 2 H 0.002784 3 C -0.324760 4 H 0.023661 5 C 0.006625 6 H -0.006328 7 H -0.005299 8 H -0.006328 9 C 0.872847 10 H -0.082879 11 O -0.696877 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219338 2 H 0.000000 3 C -0.301099 4 H 0.000000 5 C -0.011329 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.789969 10 H 0.000000 11 O -0.696877 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.5102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7982 Y= 0.9254 Z= 0.0000 Tot= 3.9093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7766 YY= -28.1683 ZZ= -30.4879 XY= -1.5425 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 3.3093 ZZ= 0.9897 XY= -1.5425 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.5270 YYY= -1.3291 ZZZ= 0.0000 XYY= -1.7161 XXY= 4.4325 XXZ= 0.0000 XZZ= -2.7970 YZZ= -0.0046 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -670.4768 YYYY= -72.7963 ZZZZ= -35.4246 XXXY= -3.3063 XXXZ= 0.0000 YYYX= 0.5256 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.0154 XXZZ= -103.3992 YYZZ= -19.7064 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9911 N-N= 1.527734200214D+02 E-N=-8.436442552857D+02 KE= 2.290512830493D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13817 29.02862 2 (A)--O -10.26975 15.88340 3 (A)--O -10.22486 15.88112 4 (A)--O -10.20393 15.88170 5 (A)--O -10.19931 15.87894 6 (A)--O -1.03276 2.67253 7 (A)--O -0.81829 1.52199 8 (A)--O -0.72749 1.48685 9 (A)--O -0.60718 1.68689 10 (A)--O -0.57137 1.16859 11 (A)--O -0.48636 1.19134 12 (A)--O -0.45043 1.76320 13 (A)--O -0.43381 0.95315 14 (A)--O -0.41668 1.52157 15 (A)--O -0.39899 1.66631 16 (A)--O -0.38723 1.59289 17 (A)--O -0.37733 1.18296 18 (A)--O -0.27576 1.34455 19 (A)--O -0.24880 2.21904 20 (A)--V -0.05478 1.66713 21 (A)--V 0.06650 1.64643 22 (A)--V 0.10109 0.96026 23 (A)--V 0.10188 0.95615 24 (A)--V 0.14567 1.18498 25 (A)--V 0.15452 0.90195 26 (A)--V 0.16145 1.03380 27 (A)--V 0.16411 1.17749 28 (A)--V 0.23699 1.60996 29 (A)--V 0.28270 1.55767 30 (A)--V 0.34230 1.91086 31 (A)--V 0.39005 1.49939 32 (A)--V 0.50913 1.93568 33 (A)--V 0.51341 1.97127 34 (A)--V 0.53955 1.82518 35 (A)--V 0.54089 2.16481 36 (A)--V 0.57156 1.82757 37 (A)--V 0.63324 2.23753 38 (A)--V 0.64970 2.13742 39 (A)--V 0.66758 2.00559 40 (A)--V 0.68042 3.05427 41 (A)--V 0.70738 2.18087 42 (A)--V 0.75395 2.61255 43 (A)--V 0.81307 2.42861 44 (A)--V 0.84169 2.77326 45 (A)--V 0.85558 2.51403 46 (A)--V 0.85952 2.56965 47 (A)--V 0.87573 2.57430 48 (A)--V 0.89771 2.52002 49 (A)--V 0.93272 2.66082 50 (A)--V 0.95882 2.38314 51 (A)--V 0.99667 3.49180 52 (A)--V 1.06069 2.89512 53 (A)--V 1.10116 2.33595 54 (A)--V 1.16153 2.50575 55 (A)--V 1.25033 2.36664 56 (A)--V 1.32176 2.51059 57 (A)--V 1.37542 2.45303 58 (A)--V 1.39322 2.56161 59 (A)--V 1.51887 2.73057 60 (A)--V 1.60267 2.76373 61 (A)--V 1.60837 2.78722 62 (A)--V 1.74130 2.95520 63 (A)--V 1.77742 2.97630 64 (A)--V 1.79502 3.23292 65 (A)--V 1.82428 2.91628 66 (A)--V 1.89114 3.31068 67 (A)--V 1.95010 3.11867 68 (A)--V 1.98576 3.21283 69 (A)--V 2.03545 3.68424 70 (A)--V 2.10873 3.69141 71 (A)--V 2.16241 3.42775 72 (A)--V 2.24035 3.64037 73 (A)--V 2.30604 3.78550 74 (A)--V 2.30761 3.64327 75 (A)--V 2.40265 4.19601 76 (A)--V 2.44388 3.72484 77 (A)--V 2.56163 4.10351 78 (A)--V 2.59960 3.83318 79 (A)--V 2.71512 4.56411 80 (A)--V 2.93622 4.76445 81 (A)--V 2.95770 4.81139 82 (A)--V 3.02356 4.96986 83 (A)--V 3.87447 10.37577 84 (A)--V 4.07613 10.22336 85 (A)--V 4.14855 10.36642 86 (A)--V 4.28536 10.15675 87 (A)--V 4.43702 10.10000 Total kinetic energy from orbitals= 2.290512830493D+02 Exact polarizability: 73.790 5.537 42.243 0.000 0.000 24.104 Approx polarizability: 114.551 20.433 62.812 0.000 0.000 33.656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001406 -0.000000005 -0.000005606 2 1 0.000000272 0.000000000 0.000002822 3 6 -0.000002268 0.000000000 0.000007357 4 1 -0.000000608 0.000000001 -0.000003661 5 6 -0.000000841 0.000000112 0.000000875 6 1 0.000000834 -0.000000444 0.000002371 7 1 -0.000000189 0.000000027 0.000001202 8 1 0.000000753 0.000000310 0.000002460 9 6 0.000010728 0.000000000 -0.000014389 10 1 -0.000000534 0.000000000 0.000003736 11 8 -0.000009553 0.000000000 0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014389 RMS 0.000004143 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000000( 12) -0.000006( 23) 2 H 0.000000( 2) 0.000000( 13) 0.000003( 24) 3 C -0.000002( 3) 0.000000( 14) 0.000007( 25) 4 H -0.000001( 4) 0.000000( 15) -0.000004( 26) 5 C -0.000001( 5) 0.000000( 16) 0.000001( 27) 6 H 0.000001( 6) 0.000000( 17) 0.000002( 28) 7 H 0.000000( 7) 0.000000( 18) 0.000001( 29) 8 H 0.000001( 8) 0.000000( 19) 0.000002( 30) 9 C 0.000011( 9) 0.000000( 20) -0.000014( 31) 10 H -0.000001( 10) 0.000000( 21) 0.000004( 32) 11 O -0.000010( 11) 0.000000( 22) 0.000003( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000014389 RMS 0.000004143 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.7734200214 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 152.7734200214 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. SCF Done: E(RB+HF-LYP) = -231.231490339 A.U. after 10 cycles Convg = 0.5082D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13576 -10.26726 -10.22594 -10.20999 -10.20037 Alpha occ. eigenvalues -- -1.02986 -0.82030 -0.73064 -0.60837 -0.57138 Alpha occ. eigenvalues -- -0.48695 -0.45097 -0.43954 -0.41754 -0.40035 Alpha occ. eigenvalues -- -0.38489 -0.37992 -0.27656 -0.24592 Alpha virt. eigenvalues -- -0.05441 0.06710 0.09423 0.10027 0.14289 Alpha virt. eigenvalues -- 0.14686 0.15719 0.16499 0.23477 0.28368 Alpha virt. eigenvalues -- 0.34117 0.38832 0.50803 0.51127 0.53808 Alpha virt. eigenvalues -- 0.53826 0.57001 0.63166 0.65053 0.66610 Alpha virt. eigenvalues -- 0.68151 0.70358 0.75106 0.81521 0.84484 Alpha virt. eigenvalues -- 0.84851 0.85788 0.87511 0.89376 0.92615 Alpha virt. eigenvalues -- 0.95911 1.00101 1.06362 1.10266 1.16026 Alpha virt. eigenvalues -- 1.24961 1.32121 1.37237 1.39193 1.52024 Alpha virt. eigenvalues -- 1.60544 1.60811 1.73844 1.77861 1.79592 Alpha virt. eigenvalues -- 1.82606 1.88909 1.94826 1.98629 2.03514 Alpha virt. eigenvalues -- 2.10679 2.16108 2.23991 2.30288 2.30361 Alpha virt. eigenvalues -- 2.40309 2.44286 2.55986 2.60242 2.71462 Alpha virt. eigenvalues -- 2.93743 2.95852 3.02545 3.87806 4.07495 Alpha virt. eigenvalues -- 4.14743 4.28285 4.43601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.937088 0.367648 0.536088 -0.047175 0.359019 -0.028847 2 H 0.367648 0.583906 -0.053823 0.005848 -0.054419 -0.000624 3 C 0.536088 -0.053823 5.189556 0.351278 -0.019173 -0.001046 4 H -0.047175 0.005848 0.351278 0.568533 -0.007697 0.000114 5 C 0.359019 -0.054419 -0.019173 -0.007697 5.102986 0.366915 6 H -0.028847 -0.000624 -0.001046 0.000114 0.366915 0.558149 7 H -0.035548 0.004349 -0.004229 0.005083 0.376943 -0.027001 8 H -0.028847 -0.000624 -0.001046 0.000114 0.366915 -0.033252 9 C 0.004108 -0.007249 0.334178 -0.030828 0.002942 -0.000096 10 H 0.011274 0.011235 -0.132652 0.005542 -0.000058 0.000011 11 O 0.004280 0.000133 -0.059014 0.001395 -0.000079 0.000001 7 8 9 10 11 1 C -0.035548 -0.028847 0.004108 0.011274 0.004280 2 H 0.004349 -0.000624 -0.007249 0.011235 0.000133 3 C -0.004229 -0.001046 0.334178 -0.132652 -0.059014 4 H 0.005083 0.000114 -0.030828 0.005542 0.001395 5 C 0.376943 0.366915 0.002942 -0.000058 -0.000079 6 H -0.027001 -0.033252 -0.000096 0.000011 0.000001 7 H 0.540437 -0.027001 0.000139 0.000012 0.000000 8 H -0.027001 0.558149 -0.000096 0.000011 0.000001 9 C 0.000139 -0.000096 4.584494 0.347757 0.534661 10 H 0.000012 0.000011 0.347757 0.712860 -0.054719 11 O 0.000000 0.000001 0.534661 -0.054719 7.978138 Mulliken atomic charges: 1 1 C -0.079087 2 H 0.143620 3 C -0.140117 4 H 0.147792 5 C -0.494294 6 H 0.165676 7 H 0.166816 8 H 0.165676 9 C 0.229991 10 H 0.098726 11 O -0.404797 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064533 2 H 0.000000 3 C 0.007675 4 H 0.000000 5 C 0.003874 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.328716 10 H 0.000000 11 O -0.404797 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.195572 2 H 0.002421 3 C -0.305010 4 H 0.023790 5 C 0.021488 6 H -0.015859 7 H -0.007642 8 H -0.015859 9 C 0.856754 10 H -0.080690 11 O -0.674966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.197993 2 H 0.000000 3 C -0.281220 4 H 0.000000 5 C -0.017872 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.776064 10 H 0.000000 11 O -0.674966 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.6656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4444 Y= 0.8985 Z= 0.0000 Tot= 3.5597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9409 YY= -28.1728 ZZ= -30.5280 XY= -1.5401 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3937 YY= 3.3744 ZZ= 1.0193 XY= -1.5401 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3675 YYY= -1.3216 ZZZ= 0.0000 XYY= -1.9712 XXY= 4.3557 XXZ= 0.0000 XZZ= -3.0889 YZZ= -0.0394 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -673.7217 YYYY= -72.8067 ZZZZ= -35.5512 XXXY= -3.1203 XXXZ= 0.0000 YYYX= 0.5021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.1761 XXZZ= -103.8975 YYZZ= -19.7250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9524 N-N= 1.527734200214D+02 E-N=-8.436104286806D+02 KE= 2.290501216654D+02 Exact polarizability: 73.504 5.649 42.259 0.000 0.000 24.167 Approx polarizability: 114.009 20.695 62.908 0.000 0.000 33.728 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001112248 -0.000177978 -0.000000005 2 1 -0.000022495 -0.000046918 0.000000000 3 6 0.001578740 -0.000323136 0.000000000 4 1 -0.000050755 -0.000060387 0.000000001 5 6 0.000249717 0.000102035 0.000000111 6 1 0.000086176 -0.000065070 0.000191934 7 1 -0.000042561 -0.000089245 0.000000027 8 1 0.000086255 -0.000064980 -0.000192069 9 6 -0.002977372 0.000432555 0.000000000 10 1 0.000004676 -0.000124073 0.000000000 11 8 0.002199866 0.000417197 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977372 RMS 0.000741310 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.7734200214 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 152.7734200214 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. SCF Done: E(RB+HF-LYP) = -231.237138371 A.U. after 10 cycles Convg = 0.5156D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14058 -10.27220 -10.22380 -10.19829 -10.19791 Alpha occ. eigenvalues -- -1.03566 -0.81639 -0.72435 -0.60606 -0.57134 Alpha occ. eigenvalues -- -0.48590 -0.45028 -0.42825 -0.41641 -0.39669 Alpha occ. eigenvalues -- -0.38952 -0.37450 -0.27494 -0.25166 Alpha virt. eigenvalues -- -0.05520 0.06596 0.10253 0.10835 0.14777 Alpha virt. eigenvalues -- 0.16217 0.16329 0.16669 0.23882 0.28209 Alpha virt. eigenvalues -- 0.34344 0.39174 0.50974 0.51546 0.54127 Alpha virt. eigenvalues -- 0.54334 0.57332 0.63487 0.64887 0.66919 Alpha virt. eigenvalues -- 0.67893 0.71163 0.75687 0.81086 0.83816 Alpha virt. eigenvalues -- 0.86083 0.86262 0.87661 0.90210 0.93910 Alpha virt. eigenvalues -- 0.95883 0.99234 1.05766 1.09957 1.16297 Alpha virt. eigenvalues -- 1.25104 1.32222 1.37851 1.39451 1.51747 Alpha virt. eigenvalues -- 1.59993 1.60869 1.74369 1.77663 1.79407 Alpha virt. eigenvalues -- 1.82246 1.89325 1.95194 1.98516 2.03579 Alpha virt. eigenvalues -- 2.11065 2.16369 2.24071 2.30929 2.31166 Alpha virt. eigenvalues -- 2.40220 2.44490 2.56343 2.59682 2.71560 Alpha virt. eigenvalues -- 2.93465 2.95720 3.02174 3.87088 4.07714 Alpha virt. eigenvalues -- 4.14970 4.28789 4.43809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929791 0.367684 0.538039 -0.045115 0.360067 -0.027876 2 H 0.367684 0.581260 -0.056267 0.005802 -0.051326 -0.000787 3 C 0.538039 -0.056267 5.177598 0.352072 -0.019959 -0.000858 4 H -0.045115 0.005802 0.352072 0.569665 -0.007330 0.000106 5 C 0.360067 -0.051326 -0.019959 -0.007330 5.098408 0.368254 6 H -0.027876 -0.000787 -0.000858 0.000106 0.368254 0.538691 7 H -0.037046 0.004310 -0.004571 0.004938 0.378397 -0.026124 8 H -0.027876 -0.000787 -0.000858 0.000106 0.368254 -0.030244 9 C 0.002869 -0.007569 0.347768 -0.033417 0.002947 -0.000107 10 H 0.011046 0.010978 -0.128901 0.005601 -0.000067 0.000010 11 O 0.004236 0.000132 -0.059501 0.001230 -0.000077 0.000001 7 8 9 10 11 1 C -0.037046 -0.027876 0.002869 0.011046 0.004236 2 H 0.004310 -0.000787 -0.007569 0.010978 0.000132 3 C -0.004571 -0.000858 0.347768 -0.128901 -0.059501 4 H 0.004938 0.000106 -0.033417 0.005601 0.001230 5 C 0.378397 0.368254 0.002947 -0.000067 -0.000077 6 H -0.026124 -0.030244 -0.000107 0.000010 0.000001 7 H 0.535418 -0.026124 0.000171 0.000012 0.000000 8 H -0.026124 0.538691 -0.000107 0.000010 0.000001 9 C 0.000171 -0.000107 4.581580 0.344237 0.533130 10 H 0.000012 0.000010 0.344237 0.719413 -0.056248 11 O 0.000000 0.000001 0.533130 -0.056248 8.002944 Mulliken atomic charges: 1 1 C -0.075820 2 H 0.146568 3 C -0.144564 4 H 0.146341 5 C -0.497567 6 H 0.178933 7 H 0.170618 8 H 0.178933 9 C 0.228496 10 H 0.093909 11 O -0.425848 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.070748 2 H 0.000000 3 C 0.001777 4 H 0.000000 5 C 0.030918 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.322405 10 H 0.000000 11 O -0.425848 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.237719 2 H 0.003186 3 C -0.344383 4 H 0.023562 5 C -0.008514 6 H 0.003265 7 H -0.002902 8 H 0.003265 9 C 0.888720 10 H -0.085042 11 O -0.718878 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.240906 2 H 0.000000 3 C -0.320820 4 H 0.000000 5 C -0.004885 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.803678 10 H 0.000000 11 O -0.718878 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.3567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1533 Y= 0.9517 Z= 0.0000 Tot= 4.2610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6137 YY= -28.1642 ZZ= -30.4485 XY= -1.5453 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2049 YY= 3.2446 ZZ= 0.9603 XY= -1.5453 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.6904 YYY= -1.3377 ZZZ= 0.0000 XYY= -1.4604 XXY= 4.5081 XXZ= 0.0000 XZZ= -2.5049 YZZ= 0.0296 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -667.2618 YYYY= -72.7877 ZZZZ= -35.3003 XXXY= -3.4964 XXXZ= 0.0000 YYYX= 0.5495 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.8579 XXZZ= -102.9064 YYZZ= -19.6885 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0293 N-N= 1.527734200214D+02 E-N=-8.436780909045D+02 KE= 2.290524304212D+02 Exact polarizability: 74.117 5.417 42.225 0.000 0.000 24.040 Approx polarizability: 115.180 20.151 62.714 0.000 0.000 33.587 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001200899 0.000185236 -0.000000005 2 1 0.000024725 0.000056144 0.000000000 3 6 -0.001664834 0.000327932 0.000000000 4 1 0.000050612 0.000049138 0.000000001 5 6 -0.000303011 -0.000108107 0.000000112 6 1 -0.000057661 0.000080879 -0.000178558 7 1 0.000044323 0.000086934 0.000000027 8 1 -0.000057581 0.000080969 0.000178424 9 6 0.003037995 -0.000452678 0.000000000 10 1 -0.000004376 0.000135774 0.000000000 11 8 -0.002271092 -0.000442220 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037995 RMS 0.000766082 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.7734200214 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 152.7734200214 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. SCF Done: E(RB+HF-LYP) = -231.233570032 A.U. after 9 cycles Convg = 0.9741D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13893 -10.27077 -10.22527 -10.20332 -10.19925 Alpha occ. eigenvalues -- -1.03343 -0.81840 -0.72737 -0.60765 -0.57187 Alpha occ. eigenvalues -- -0.48704 -0.45032 -0.43358 -0.41647 -0.39893 Alpha occ. eigenvalues -- -0.38778 -0.37721 -0.27590 -0.24956 Alpha virt. eigenvalues -- -0.05537 0.06607 0.09885 0.10295 0.14587 Alpha virt. eigenvalues -- 0.15411 0.16082 0.16400 0.23785 0.28181 Alpha virt. eigenvalues -- 0.34199 0.38992 0.50887 0.51341 0.53953 Alpha virt. eigenvalues -- 0.54090 0.57092 0.63274 0.64928 0.66799 Alpha virt. eigenvalues -- 0.68005 0.70707 0.75375 0.81096 0.84139 Alpha virt. eigenvalues -- 0.85553 0.86166 0.87422 0.89851 0.93336 Alpha virt. eigenvalues -- 0.95845 0.99654 1.06055 1.10034 1.16158 Alpha virt. eigenvalues -- 1.25049 1.32146 1.37535 1.39319 1.51832 Alpha virt. eigenvalues -- 1.60192 1.60806 1.74114 1.77727 1.79452 Alpha virt. eigenvalues -- 1.82409 1.89126 1.95007 1.98537 2.03533 Alpha virt. eigenvalues -- 2.10875 2.16229 2.23981 2.30630 2.30787 Alpha virt. eigenvalues -- 2.40221 2.44372 2.56153 2.59900 2.71477 Alpha virt. eigenvalues -- 2.93606 2.95736 3.02324 3.87407 4.07591 Alpha virt. eigenvalues -- 4.14820 4.28533 4.43681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936899 0.365757 0.537986 -0.045703 0.358903 -0.028822 2 H 0.365757 0.595040 -0.055769 0.005819 -0.053766 -0.000684 3 C 0.537986 -0.055769 5.178510 0.353937 -0.019146 -0.000969 4 H -0.045703 0.005819 0.353937 0.557124 -0.007297 0.000108 5 C 0.358903 -0.053766 -0.019146 -0.007297 5.099962 0.367280 6 H -0.028822 -0.000684 -0.000969 0.000108 0.367280 0.551974 7 H -0.035825 0.004325 -0.004247 0.004817 0.379339 -0.025979 8 H -0.028822 -0.000684 -0.000969 0.000108 0.367280 -0.032335 9 C 0.003137 -0.007758 0.342900 -0.031731 0.002940 -0.000103 10 H 0.011177 0.011503 -0.132787 0.005525 -0.000070 0.000011 11 O 0.004267 0.000133 -0.059312 0.001067 -0.000078 0.000001 7 8 9 10 11 1 C -0.035825 -0.028822 0.003137 0.011177 0.004267 2 H 0.004325 -0.000684 -0.007758 0.011503 0.000133 3 C -0.004247 -0.000969 0.342900 -0.132787 -0.059312 4 H 0.004817 0.000108 -0.031731 0.005525 0.001067 5 C 0.379339 0.367280 0.002940 -0.000070 -0.000078 6 H -0.025979 -0.032335 -0.000103 0.000011 0.000001 7 H 0.526170 -0.025979 0.000154 0.000012 0.000000 8 H -0.025979 0.551974 -0.000103 0.000011 0.000001 9 C 0.000154 -0.000103 4.584234 0.341953 0.534958 10 H 0.000012 0.000011 0.341953 0.731706 -0.056174 11 O 0.000000 0.000001 0.534958 -0.056174 7.985807 Mulliken atomic charges: 1 1 C -0.078955 2 H 0.136082 3 C -0.140134 4 H 0.156223 5 C -0.495347 6 H 0.169518 7 H 0.177214 8 H 0.169518 9 C 0.229420 10 H 0.087133 11 O -0.410672 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057127 2 H 0.000000 3 C 0.016089 4 H 0.000000 5 C 0.020903 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.316553 10 H 0.000000 11 O -0.410672 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.216812 2 H -0.004101 3 C -0.325050 4 H 0.030624 5 C 0.006033 6 H -0.008566 7 H 0.001300 8 H -0.008566 9 C 0.875100 10 H -0.090677 11 O -0.692910 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.212711 2 H 0.000000 3 C -0.294425 4 H 0.000000 5 C -0.009799 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.784423 10 H 0.000000 11 O -0.692910 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.5249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7715 Y= 0.7224 Z= 0.0000 Tot= 3.8401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7501 YY= -28.1991 ZZ= -30.5033 XY= -1.6081 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2659 YY= 3.2851 ZZ= 0.9808 XY= -1.6081 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.2234 YYY= -2.0046 ZZZ= 0.0000 XYY= -1.5956 XXY= 3.8191 XXZ= 0.0000 XZZ= -2.8490 YZZ= -0.0943 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -670.2569 YYYY= -73.0231 ZZZZ= -35.4744 XXXY= -3.9055 XXXZ= 0.0000 YYYX= 0.3412 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.9176 XXZZ= -103.5397 YYZZ= -19.7272 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9464 N-N= 1.527734200214D+02 E-N=-8.436336362460D+02 KE= 2.290505430982D+02 Exact polarizability: 73.907 5.553 42.277 0.000 0.000 24.128 Approx polarizability: 114.904 20.548 62.919 0.000 0.000 33.687 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042227 -0.000310757 -0.000000005 2 1 -0.000107051 0.000228786 0.000000000 3 6 -0.000005034 -0.000020443 0.000000000 4 1 -0.000045322 0.000134784 0.000000001 5 6 -0.000041081 -0.000115159 0.000000111 6 1 0.000029765 -0.000102016 0.000097947 7 1 0.000058476 0.000203856 0.000000027 8 1 0.000029844 -0.000101926 -0.000098082 9 6 -0.000313866 -0.001517420 0.000000000 10 1 0.000068092 0.000555520 0.000000000 11 8 0.000368404 0.001044777 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517420 RMS 0.000357861 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.7734200214 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 152.7734200214 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. SCF Done: E(RB+HF-LYP) = -231.234946008 A.U. after 9 cycles Convg = 0.9069D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13743 -10.26875 -10.22446 -10.20457 -10.19940 Alpha occ. eigenvalues -- -1.03212 -0.81820 -0.72763 -0.60674 -0.57089 Alpha occ. eigenvalues -- -0.48571 -0.45057 -0.43406 -0.41690 -0.39906 Alpha occ. eigenvalues -- -0.38670 -0.37744 -0.27565 -0.24806 Alpha virt. eigenvalues -- -0.05421 0.06693 0.10033 0.10323 0.14583 Alpha virt. eigenvalues -- 0.15491 0.15911 0.16723 0.23618 0.28358 Alpha virt. eigenvalues -- 0.34263 0.39019 0.50930 0.51339 0.53961 Alpha virt. eigenvalues -- 0.54087 0.57220 0.63374 0.65010 0.66717 Alpha virt. eigenvalues -- 0.68080 0.70768 0.75414 0.81504 0.84204 Alpha virt. eigenvalues -- 0.85561 0.85743 0.87706 0.89697 0.93212 Alpha virt. eigenvalues -- 0.95930 0.99678 1.06081 1.10198 1.16146 Alpha virt. eigenvalues -- 1.25017 1.32204 1.37548 1.39324 1.51941 Alpha virt. eigenvalues -- 1.60342 1.60865 1.74145 1.77757 1.79551 Alpha virt. eigenvalues -- 1.82446 1.89101 1.95012 1.98613 2.03555 Alpha virt. eigenvalues -- 2.10870 2.16252 2.24086 2.30578 2.30733 Alpha virt. eigenvalues -- 2.40307 2.44403 2.56171 2.60019 2.71546 Alpha virt. eigenvalues -- 2.93636 2.95802 3.02386 3.87485 4.07632 Alpha virt. eigenvalues -- 4.14888 4.28537 4.43722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929527 0.369369 0.536534 -0.046587 0.360428 -0.027899 2 H 0.369369 0.570423 -0.054285 0.005831 -0.051968 -0.000729 3 C 0.536534 -0.054285 5.188265 0.349207 -0.019990 -0.000932 4 H -0.046587 0.005831 0.349207 0.581419 -0.007741 0.000112 5 C 0.360428 -0.051968 -0.019990 -0.007741 5.101032 0.368019 6 H -0.027899 -0.000729 -0.000932 0.000112 0.368019 0.544674 7 H -0.036775 0.004332 -0.004570 0.005209 0.375838 -0.027143 8 H -0.027899 -0.000729 -0.000932 0.000112 0.368019 -0.031118 9 C 0.003818 -0.007093 0.339243 -0.032527 0.002950 -0.000100 10 H 0.011124 0.010717 -0.128777 0.005617 -0.000056 0.000010 11 O 0.004247 0.000132 -0.059215 0.001565 -0.000079 0.000001 7 8 9 10 11 1 C -0.036775 -0.027899 0.003818 0.011124 0.004247 2 H 0.004332 -0.000729 -0.007093 0.010717 0.000132 3 C -0.004570 -0.000932 0.339243 -0.128777 -0.059215 4 H 0.005209 0.000112 -0.032527 0.005617 0.001565 5 C 0.375838 0.368019 0.002950 -0.000056 -0.000079 6 H -0.027143 -0.031118 -0.000100 0.000010 0.000001 7 H 0.549948 -0.027143 0.000157 0.000012 0.000000 8 H -0.027143 0.544674 -0.000100 0.000010 0.000001 9 C 0.000157 -0.000100 4.581626 0.349778 0.532992 10 H 0.000012 0.000010 0.349778 0.700929 -0.054791 11 O 0.000000 0.000001 0.532992 -0.054791 7.995078 Mulliken atomic charges: 1 1 C -0.075887 2 H 0.154001 3 C -0.144547 4 H 0.137784 5 C -0.496450 6 H 0.175106 7 H 0.160135 8 H 0.175106 9 C 0.229257 10 H 0.105427 11 O -0.419930 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078113 2 H 0.000000 3 C -0.006763 4 H 0.000000 5 C 0.013895 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.334684 10 H 0.000000 11 O -0.419930 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.216332 2 H 0.009636 3 C -0.324452 4 H 0.016648 5 C 0.007174 6 H -0.004043 7 H -0.011934 8 H -0.004043 9 C 0.870605 10 H -0.075145 11 O -0.700781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.225968 2 H 0.000000 3 C -0.307803 4 H 0.000000 5 C -0.012845 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.795460 10 H 0.000000 11 O -0.700781 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.4976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8247 Y= 1.1282 Z= 0.0000 Tot= 3.9876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8021 YY= -28.1411 ZZ= -30.4727 XY= -1.4760 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3302 YY= 3.3309 ZZ= 0.9993 XY= -1.4760 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8295 YYY= -0.6550 ZZZ= 0.0000 XYY= -1.8374 XXY= 5.0463 XXZ= 0.0000 XZZ= -2.7450 YZZ= 0.0850 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -670.6876 YYYY= -72.5930 ZZZZ= -35.3752 XXXY= -2.7007 XXXZ= 0.0000 YYYX= 0.7154 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.1212 XXZZ= -103.2588 YYZZ= -19.6874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0363 N-N= 1.527734200214D+02 E-N=-8.436544173319D+02 KE= 2.290519785165D+02 Exact polarizability: 73.675 5.520 42.213 0.000 0.000 24.078 Approx polarizability: 114.202 20.317 62.718 0.000 0.000 33.625 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042706 0.000282658 -0.000000005 2 1 0.000105375 -0.000194802 0.000000000 3 6 0.000011719 0.000053182 0.000000000 4 1 0.000045305 -0.000171473 0.000000001 5 6 0.000044641 0.000134401 0.000000112 6 1 -0.000031148 0.000109701 -0.000096931 7 1 -0.000057305 -0.000226573 0.000000027 8 1 -0.000031069 0.000109791 0.000096797 9 6 0.000280001 0.001465817 0.000000000 10 1 -0.000066348 -0.000517003 0.000000000 11 8 -0.000343877 -0.001045699 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465817 RMS 0.000347942 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.7734200214 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 152.7734200215 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. SCF Done: E(RB+HF-LYP) = -231.234225631 A.U. after 9 cycles Convg = 0.5862D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13818 -10.26975 -10.22486 -10.20394 -10.19932 Alpha occ. eigenvalues -- -1.03277 -0.81829 -0.72749 -0.60719 -0.57137 Alpha occ. eigenvalues -- -0.48636 -0.45044 -0.43382 -0.41668 -0.39900 Alpha occ. eigenvalues -- -0.38723 -0.37733 -0.27577 -0.24880 Alpha virt. eigenvalues -- -0.05478 0.06650 0.10103 0.10186 0.14554 Alpha virt. eigenvalues -- 0.15459 0.16152 0.16417 0.23699 0.28269 Alpha virt. eigenvalues -- 0.34230 0.39004 0.50897 0.51354 0.53922 Alpha virt. eigenvalues -- 0.54120 0.57158 0.63322 0.64971 0.66757 Alpha virt. eigenvalues -- 0.68043 0.70740 0.75395 0.81307 0.84169 Alpha virt. eigenvalues -- 0.85551 0.85953 0.87573 0.89772 0.93275 Alpha virt. eigenvalues -- 0.95883 0.99667 1.06069 1.10117 1.16153 Alpha virt. eigenvalues -- 1.25033 1.32175 1.37541 1.39322 1.51887 Alpha virt. eigenvalues -- 1.60267 1.60836 1.74130 1.77742 1.79502 Alpha virt. eigenvalues -- 1.82428 1.89114 1.95010 1.98576 2.03545 Alpha virt. eigenvalues -- 2.10873 2.16241 2.24034 2.30604 2.30761 Alpha virt. eigenvalues -- 2.40264 2.44388 2.56163 2.59960 2.71512 Alpha virt. eigenvalues -- 2.93622 2.95770 3.02355 3.87446 4.07612 Alpha virt. eigenvalues -- 4.14855 4.28535 4.43702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933200 0.367667 0.537220 -0.046146 0.359662 -0.028855 2 H 0.367667 0.582571 -0.055031 0.005825 -0.052856 -0.000719 3 C 0.537220 -0.055031 5.183386 0.351687 -0.019567 -0.000932 4 H -0.046146 0.005825 0.351687 0.569093 -0.007512 0.000114 5 C 0.359662 -0.052856 -0.019567 -0.007512 5.100501 0.365916 6 H -0.028855 -0.000719 -0.000932 0.000114 0.365916 0.558958 7 H -0.036304 0.004328 -0.004403 0.005009 0.377696 -0.027321 8 H -0.027867 -0.000696 -0.000968 0.000106 0.369252 -0.031720 9 C 0.003474 -0.007415 0.341032 -0.032122 0.002944 -0.000104 10 H 0.011162 0.011102 -0.130781 0.005571 -0.000063 0.000011 11 O 0.004258 0.000133 -0.059250 0.001311 -0.000078 0.000001 7 8 9 10 11 1 C -0.036304 -0.027867 0.003474 0.011162 0.004258 2 H 0.004328 -0.000696 -0.007415 0.011102 0.000133 3 C -0.004403 -0.000968 0.341032 -0.130781 -0.059250 4 H 0.005009 0.000106 -0.032122 0.005571 0.001311 5 C 0.377696 0.369252 0.002944 -0.000063 -0.000078 6 H -0.027321 -0.031720 -0.000104 0.000011 0.000001 7 H 0.537923 -0.025808 0.000155 0.000012 0.000000 8 H -0.025808 0.537867 -0.000100 0.000010 0.000001 9 C 0.000155 -0.000100 4.582903 0.346012 0.533927 10 H 0.000012 0.000010 0.346012 0.716111 -0.055479 11 O 0.000000 0.000001 0.533927 -0.055479 7.990489 Mulliken atomic charges: 1 1 C -0.077470 2 H 0.145092 3 C -0.142392 4 H 0.147065 5 C -0.495895 6 H 0.164652 7 H 0.168712 8 H 0.179922 9 C 0.229293 10 H 0.096333 11 O -0.415311 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067622 2 H 0.000000 3 C 0.004673 4 H 0.000000 5 C 0.017390 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.325626 10 H 0.000000 11 O -0.415311 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.216547 2 H 0.002796 3 C -0.324784 4 H 0.023672 5 C 0.006623 6 H -0.012880 7 H -0.005287 8 H 0.000209 9 C 0.872832 10 H -0.082865 11 O -0.696863 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219343 2 H 0.000000 3 C -0.301112 4 H 0.000000 5 C -0.011335 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.789966 10 H 0.000000 11 O -0.696863 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.5109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7980 Y= 0.9253 Z= -0.1158 Tot= 3.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7771 YY= -28.1683 ZZ= -30.4883 XY= -1.5427 XZ= -0.1142 YZ= -0.0098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 3.3096 ZZ= 0.9896 XY= -1.5427 XZ= -0.1142 YZ= -0.0098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.5239 YYY= -1.3292 ZZZ= -0.1831 XYY= -1.7162 XXY= 4.4319 XXZ= -0.6222 XZZ= -2.7979 YZZ= -0.0047 YYZ= -0.0619 XYZ= -0.0223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -670.4880 YYYY= -72.7960 ZZZZ= -35.4260 XXXY= -3.3082 XXXZ= -1.2638 YYYX= 0.5252 YYYZ= -0.0133 ZZZX= -0.2924 ZZZY= -0.0216 XXYY= -115.0158 XXZZ= -103.4025 YYZZ= -19.7066 XXYZ= -0.0784 YYXZ= -0.0558 ZZXY= 1.9908 N-N= 1.527734200215D+02 E-N=-8.436441697638D+02 KE= 2.290512628588D+02 Exact polarizability: 73.791 5.537 42.241 0.064 0.025 24.103 Approx polarizability: 114.552 20.433 62.812 0.067 0.037 33.657 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001195 -0.000003959 0.000225357 2 1 -0.000000213 0.000003348 -0.000203996 3 6 0.000001999 0.000006134 0.000256133 4 1 0.000000614 -0.000004325 -0.000236579 5 6 -0.000004784 -0.000003621 -0.000188683 6 1 0.000124374 0.000126113 0.000078341 7 1 0.000000849 0.000000965 -0.000141729 8 1 -0.000120474 -0.000117659 0.000060952 9 6 -0.000010592 -0.000013565 -0.000448875 10 1 0.000000504 0.000004489 -0.000070964 11 8 0.000008918 0.000002080 0.000670043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670043 RMS 0.000173664 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.7734200214 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 152.7734200213 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. SCF Done: E(RB+HF-LYP) = -231.234225631 A.U. after 9 cycles Convg = 0.5862D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13818 -10.26975 -10.22486 -10.20394 -10.19932 Alpha occ. eigenvalues -- -1.03277 -0.81829 -0.72749 -0.60719 -0.57137 Alpha occ. eigenvalues -- -0.48636 -0.45044 -0.43382 -0.41668 -0.39900 Alpha occ. eigenvalues -- -0.38723 -0.37733 -0.27577 -0.24880 Alpha virt. eigenvalues -- -0.05478 0.06650 0.10103 0.10186 0.14554 Alpha virt. eigenvalues -- 0.15459 0.16152 0.16417 0.23699 0.28269 Alpha virt. eigenvalues -- 0.34230 0.39004 0.50897 0.51354 0.53922 Alpha virt. eigenvalues -- 0.54120 0.57158 0.63322 0.64971 0.66757 Alpha virt. eigenvalues -- 0.68043 0.70740 0.75395 0.81307 0.84169 Alpha virt. eigenvalues -- 0.85551 0.85953 0.87573 0.89772 0.93275 Alpha virt. eigenvalues -- 0.95883 0.99667 1.06069 1.10117 1.16153 Alpha virt. eigenvalues -- 1.25033 1.32175 1.37541 1.39322 1.51887 Alpha virt. eigenvalues -- 1.60267 1.60836 1.74130 1.77742 1.79502 Alpha virt. eigenvalues -- 1.82428 1.89114 1.95010 1.98576 2.03545 Alpha virt. eigenvalues -- 2.10873 2.16241 2.24034 2.30604 2.30761 Alpha virt. eigenvalues -- 2.40264 2.44388 2.56163 2.59960 2.71512 Alpha virt. eigenvalues -- 2.93622 2.95770 3.02355 3.87446 4.07612 Alpha virt. eigenvalues -- 4.14855 4.28535 4.43702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933200 0.367667 0.537220 -0.046146 0.359662 -0.027867 2 H 0.367667 0.582571 -0.055031 0.005825 -0.052856 -0.000696 3 C 0.537220 -0.055031 5.183386 0.351687 -0.019567 -0.000968 4 H -0.046146 0.005825 0.351687 0.569093 -0.007512 0.000106 5 C 0.359662 -0.052856 -0.019567 -0.007512 5.100501 0.369252 6 H -0.027867 -0.000696 -0.000968 0.000106 0.369252 0.537867 7 H -0.036304 0.004328 -0.004403 0.005009 0.377696 -0.025808 8 H -0.028855 -0.000719 -0.000932 0.000114 0.365916 -0.031720 9 C 0.003474 -0.007415 0.341032 -0.032122 0.002944 -0.000100 10 H 0.011162 0.011102 -0.130781 0.005571 -0.000063 0.000010 11 O 0.004258 0.000133 -0.059250 0.001311 -0.000078 0.000001 7 8 9 10 11 1 C -0.036304 -0.028855 0.003474 0.011162 0.004258 2 H 0.004328 -0.000719 -0.007415 0.011102 0.000133 3 C -0.004403 -0.000932 0.341032 -0.130781 -0.059250 4 H 0.005009 0.000114 -0.032122 0.005571 0.001311 5 C 0.377696 0.365916 0.002944 -0.000063 -0.000078 6 H -0.025808 -0.031720 -0.000100 0.000010 0.000001 7 H 0.537923 -0.027321 0.000155 0.000012 0.000000 8 H -0.027321 0.558958 -0.000104 0.000011 0.000001 9 C 0.000155 -0.000104 4.582903 0.346012 0.533927 10 H 0.000012 0.000011 0.346012 0.716111 -0.055479 11 O 0.000000 0.000001 0.533927 -0.055479 7.990489 Mulliken atomic charges: 1 1 C -0.077470 2 H 0.145092 3 C -0.142392 4 H 0.147065 5 C -0.495895 6 H 0.179921 7 H 0.168712 8 H 0.164652 9 C 0.229293 10 H 0.096333 11 O -0.415311 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067622 2 H 0.000000 3 C 0.004673 4 H 0.000000 5 C 0.017390 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.325626 10 H 0.000000 11 O -0.415311 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.216547 2 H 0.002796 3 C -0.324784 4 H 0.023672 5 C 0.006623 6 H 0.000209 7 H -0.005287 8 H -0.012880 9 C 0.872832 10 H -0.082865 11 O -0.696863 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219343 2 H 0.000000 3 C -0.301112 4 H 0.000000 5 C -0.011335 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.789966 10 H 0.000000 11 O -0.696863 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.5109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7980 Y= 0.9253 Z= 0.1158 Tot= 3.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7771 YY= -28.1683 ZZ= -30.4883 XY= -1.5427 XZ= 0.1142 YZ= 0.0098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 3.3096 ZZ= 0.9896 XY= -1.5427 XZ= 0.1142 YZ= 0.0098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.5239 YYY= -1.3292 ZZZ= 0.1831 XYY= -1.7162 XXY= 4.4319 XXZ= 0.6222 XZZ= -2.7979 YZZ= -0.0047 YYZ= 0.0619 XYZ= 0.0223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -670.4880 YYYY= -72.7960 ZZZZ= -35.4260 XXXY= -3.3082 XXXZ= 1.2638 YYYX= 0.5252 YYYZ= 0.0133 ZZZX= 0.2924 ZZZY= 0.0216 XXYY= -115.0158 XXZZ= -103.4025 YYZZ= -19.7066 XXYZ= 0.0784 YYXZ= 0.0558 ZZXY= 1.9908 N-N= 1.527734200213D+02 E-N=-8.436441697701D+02 KE= 2.290512628587D+02 Exact polarizability: 73.791 5.537 42.241 -0.064 -0.025 24.103 Approx polarizability: 114.552 20.433 62.812 -0.067 -0.037 33.657 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001195 -0.000003959 -0.000225367 2 1 -0.000000213 0.000003348 0.000203996 3 6 0.000001999 0.000006134 -0.000256132 4 1 0.000000614 -0.000004325 0.000236580 5 6 -0.000004784 -0.000003621 0.000188906 6 1 -0.000120554 -0.000117750 -0.000061086 7 1 0.000000849 0.000000965 0.000141783 8 1 0.000124453 0.000126203 -0.000078476 9 6 -0.000010592 -0.000013565 0.000448875 10 1 0.000000504 0.000004489 0.000070964 11 8 0.000008918 0.000002080 -0.000670043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670043 RMS 0.000173684 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.3628042076D-03 Isotropic polarizability= 46.71 Bohr**3. 1 2 3 1 0.737967D+02 2 0.553639D+01 0.422430D+02 3 0.179355D-05 0.205348D-05 0.241028D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.6457094908D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 9 D= 1.5472980435D-03 Max difference in off-diagonal hyperpolarizabilities= 1.6373944700D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.162282D+03 K= 2 block: 1 2 1 0.613415D+02 2 0.891329D+01 0.168929D+02 K= 3 block: 1 2 3 1 -0.182380D-05 2 0.102149D-04 0.452542D-05 3 0.337140D+02 0.132727D+02 -0.696417D-05 Full mass-weighted force constant matrix: Low frequencies --- -6.6366 -3.5923 0.0005 0.0013 0.0017 19.4216 Low frequencies --- 131.3908 204.1272 207.3219 Diagonal vibrational polarizability: 6.6065916 4.1269923 5.5990038 Diagonal vibrational hyperpolarizability: 84.2629730 6.4840052 -0.0000106 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 -- 131.3894 204.1226 207.3197 Red. masses -- 2.6864 1.3257 3.4872 Frc consts -- 0.0273 0.0325 0.0883 IR Inten -- 1.4530 0.4342 6.1378 Raman Activ -- 0.0849 2.7117 0.0679 Depolar (P) -- 0.7500 0.7500 0.1851 Depolar (U) -- 0.8571 0.8571 0.3123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.07 0.17 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 -0.20 0.27 0.18 0.00 3 6 0.00 0.00 0.24 0.00 0.00 0.15 0.01 0.27 0.00 4 1 0.00 0.00 0.29 0.00 0.00 0.31 0.03 0.26 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.04 -0.07 -0.20 0.00 6 1 0.27 0.28 -0.43 -0.18 -0.42 0.24 0.04 -0.38 0.00 7 1 0.00 0.00 0.20 0.00 0.00 -0.54 -0.41 -0.20 0.00 8 1 -0.27 -0.28 -0.43 0.18 0.42 0.24 0.04 -0.38 0.00 9 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.07 0.07 0.00 10 1 0.00 0.00 0.25 0.00 0.00 -0.14 -0.33 0.08 0.00 11 8 0.00 0.00 -0.21 0.00 0.00 -0.04 0.08 -0.21 0.00 4 5 6 A A A Frequencies -- 297.3689 461.0684 544.1116 Red. masses -- 2.2000 3.4249 4.2475 Frc consts -- 0.1146 0.4290 0.7409 IR Inten -- 6.8827 2.2140 9.2290 Raman Activ -- 0.9084 5.4201 3.2580 Depolar (P) -- 0.7500 0.2348 0.4258 Depolar (U) -- 0.8571 0.3804 0.5973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.13 -0.15 0.00 0.12 0.20 0.00 2 1 0.00 0.00 0.37 0.27 -0.14 0.00 0.13 0.20 0.00 3 6 0.00 0.00 0.04 -0.08 0.11 0.00 0.18 0.00 0.00 4 1 0.00 0.00 -0.03 -0.28 0.11 0.00 0.62 -0.01 0.00 5 6 0.00 0.00 -0.08 0.28 0.00 0.00 0.08 -0.04 0.00 6 1 0.25 -0.10 -0.21 0.19 0.17 0.00 0.18 -0.23 0.01 7 1 0.00 0.00 -0.23 0.59 0.00 0.00 -0.24 -0.04 0.00 8 1 -0.25 0.10 -0.21 0.19 0.17 0.00 0.18 -0.23 -0.01 9 6 0.00 0.00 -0.20 -0.20 0.09 0.00 -0.07 -0.25 0.00 10 1 0.00 0.00 -0.68 -0.35 0.09 0.00 0.09 -0.25 0.00 11 8 0.00 0.00 0.07 -0.14 -0.06 0.00 -0.29 0.11 0.00 7 8 9 A A A Frequencies -- 796.3863 951.1800 1009.6513 Red. masses -- 1.2871 1.5062 1.3265 Frc consts -- 0.4810 0.8029 0.7967 IR Inten -- 0.0376 24.8104 25.9347 Raman Activ -- 5.9516 0.0639 1.3510 Depolar (P) -- 0.7500 0.6272 0.7500 Depolar (U) -- 0.8571 0.7709 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.07 -0.05 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.58 0.46 -0.03 0.00 0.00 0.00 0.48 3 6 0.00 0.00 -0.12 0.04 0.08 0.00 0.00 0.00 -0.12 4 1 0.00 0.00 0.54 0.23 0.09 0.00 0.00 0.00 0.73 5 6 0.00 0.00 0.04 -0.15 -0.05 0.00 0.00 0.00 -0.03 6 1 0.29 -0.13 -0.09 -0.33 0.37 -0.05 -0.12 0.05 0.03 7 1 0.00 0.00 -0.17 0.43 -0.04 0.00 0.00 0.00 0.04 8 1 -0.29 0.13 -0.09 -0.33 0.37 0.05 0.12 -0.05 0.03 9 6 0.00 0.00 -0.02 0.02 -0.05 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.33 0.04 -0.05 0.00 0.00 0.00 -0.42 11 8 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 1036.3513 1081.9117 1102.4931 Red. masses -- 1.3814 1.5718 3.4656 Frc consts -- 0.8741 1.0840 2.4819 IR Inten -- 4.8289 0.5385 19.7750 Raman Activ -- 5.7236 1.2034 0.3900 Depolar (P) -- 0.7500 0.7500 0.3385 Depolar (U) -- 0.8571 0.8571 0.5058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.17 0.22 -0.17 0.00 2 1 0.00 0.00 0.44 0.00 0.00 -0.51 0.03 -0.19 0.00 3 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.21 -0.10 0.00 4 1 0.00 0.00 0.41 0.00 0.00 -0.07 0.03 -0.11 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.14 -0.16 0.16 0.00 6 1 -0.21 0.07 0.05 -0.51 0.12 0.15 -0.09 -0.11 0.06 7 1 0.00 0.00 0.09 0.00 0.00 0.31 -0.70 0.16 0.00 8 1 0.21 -0.07 0.05 0.51 -0.12 0.15 -0.09 -0.11 -0.06 9 6 0.00 0.00 -0.17 0.00 0.00 0.01 -0.11 0.16 0.00 10 1 0.00 0.00 0.70 0.00 0.00 -0.07 -0.36 0.16 0.00 11 8 0.00 0.00 0.04 0.00 0.00 0.00 -0.04 -0.03 0.00 13 14 15 A A A Frequencies -- 1176.4504 1291.7117 1342.3816 Red. masses -- 2.1149 1.4058 1.3426 Frc consts -- 1.7246 1.3820 1.4254 IR Inten -- 57.0124 0.1273 3.4106 Raman Activ -- 21.0247 1.0882 18.7822 Depolar (P) -- 0.5915 0.3645 0.3568 Depolar (U) -- 0.7433 0.5343 0.5259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 0.00 -0.04 -0.10 0.00 -0.01 0.09 0.00 2 1 -0.16 0.08 0.00 0.32 -0.08 0.00 0.90 0.16 0.00 3 6 0.09 -0.15 0.00 -0.11 0.05 0.00 -0.04 -0.13 0.00 4 1 0.73 -0.15 0.00 0.81 0.06 0.00 -0.28 -0.15 0.00 5 6 0.02 -0.10 0.00 0.03 0.08 0.00 -0.01 0.03 0.00 6 1 -0.03 0.11 -0.05 0.06 -0.17 0.07 0.07 -0.04 -0.02 7 1 0.44 -0.10 0.00 -0.22 0.07 0.00 -0.02 0.03 0.00 8 1 -0.03 0.11 0.05 0.06 -0.17 -0.07 0.07 -0.04 0.02 9 6 -0.11 0.18 0.00 -0.01 0.01 0.00 -0.02 0.04 0.00 10 1 -0.20 0.18 0.00 0.25 0.00 0.00 0.15 0.03 0.00 11 8 0.02 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 16 17 18 A A A Frequencies -- 1436.1593 1442.4688 1505.7433 Red. masses -- 1.2303 1.2339 1.0453 Frc consts -- 1.4950 1.5127 1.3963 IR Inten -- 3.0299 1.3925 8.2509 Raman Activ -- 23.2080 21.6195 17.9216 Depolar (P) -- 0.5905 0.4320 0.7500 Depolar (U) -- 0.7425 0.6034 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.02 2 1 -0.06 0.03 0.00 -0.22 -0.02 0.00 0.00 0.00 -0.05 3 6 0.00 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 4 1 -0.04 -0.01 0.00 -0.07 0.02 0.00 0.00 0.00 -0.01 5 6 0.11 -0.05 0.00 -0.08 0.00 0.00 0.00 0.00 0.05 6 1 -0.43 0.23 0.22 0.24 -0.03 -0.17 -0.15 0.46 -0.05 7 1 -0.44 -0.04 0.00 0.21 0.00 0.00 0.00 0.00 -0.72 8 1 -0.43 0.23 -0.22 0.24 -0.03 0.17 0.15 -0.46 -0.05 9 6 -0.02 0.04 0.00 -0.04 0.06 0.00 0.00 0.00 0.00 10 1 0.46 0.04 0.00 0.84 0.06 0.00 0.00 0.00 0.00 11 8 -0.02 -0.03 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1512.1721 1721.9685 1798.2695 Red. masses -- 1.0655 5.3625 9.3933 Frc consts -- 1.4355 9.3685 17.8969 IR Inten -- 16.8976 43.4318 272.3892 Raman Activ -- 38.7416 60.4482 88.9266 Depolar (P) -- 0.5874 0.2684 0.3774 Depolar (U) -- 0.7401 0.4232 0.5480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.43 0.16 0.00 0.00 0.01 0.00 2 1 -0.01 0.01 0.00 -0.52 0.13 0.00 -0.04 0.00 0.00 3 6 0.04 0.01 0.00 -0.39 -0.15 0.00 -0.09 -0.03 0.00 4 1 -0.09 0.01 0.00 0.34 -0.20 0.00 0.25 -0.01 0.00 5 6 0.00 0.05 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 6 1 -0.27 -0.43 0.35 -0.18 -0.05 0.09 0.00 -0.01 0.01 7 1 0.48 0.04 0.00 0.23 0.00 0.00 0.01 0.00 0.00 8 1 -0.27 -0.43 -0.35 -0.18 -0.05 -0.09 0.00 -0.01 -0.01 9 6 0.00 0.01 0.00 -0.02 -0.02 0.00 0.63 0.28 0.00 10 1 0.10 0.01 0.00 -0.15 -0.03 0.00 -0.44 0.23 0.00 11 8 -0.01 -0.01 0.00 0.06 0.03 0.00 -0.40 -0.21 0.00 22 23 24 A A A Frequencies -- 2889.6949 3037.9469 3085.2340 Red. masses -- 1.0833 1.0381 1.0992 Frc consts -- 5.3298 5.6450 6.1647 IR Inten -- 115.3807 14.3405 14.6075 Raman Activ -- 85.8932 224.8114 125.2133 Depolar (P) -- 0.2945 0.0665 0.7500 Depolar (U) -- 0.4550 0.1247 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.09 6 1 0.00 0.00 0.00 0.32 0.21 0.53 -0.36 -0.23 -0.56 7 1 0.00 0.00 0.00 -0.01 -0.40 0.00 0.00 0.00 0.02 8 1 0.00 0.00 0.00 0.32 0.21 -0.53 0.36 0.23 -0.56 9 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3128.0530 3144.3753 3188.5773 Red. masses -- 1.0946 1.0942 1.0914 Frc consts -- 6.3101 6.3738 6.5375 IR Inten -- 0.3108 29.8597 7.9089 Raman Activ -- 101.2128 31.0949 63.8195 Depolar (P) -- 0.5930 0.1070 0.2709 Depolar (U) -- 0.7445 0.1933 0.4263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 2 1 -0.04 0.64 0.00 -0.06 0.77 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 4 1 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 0.99 0.00 5 6 0.02 0.07 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 6 1 -0.10 -0.05 -0.17 0.09 0.05 0.15 0.00 0.00 0.00 7 1 -0.01 -0.71 0.00 0.00 0.58 0.00 0.00 0.03 0.00 8 1 -0.10 -0.05 0.17 0.09 0.05 -0.15 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Molecular mass: 70.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 54.71846 832.36191 875.94663 X 0.99994 -0.01063 0.00000 Y 0.01063 0.99994 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.58290 0.10406 0.09888 Rotational constants (GHZ): 32.98231 2.16822 2.06033 Zero-point vibrational energy 236409.4 (Joules/Mol) 56.50320 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.04 293.69 298.29 427.85 663.37 (Kelvin) 782.85 1145.82 1368.53 1452.66 1491.08 1556.63 1586.24 1692.65 1858.48 1931.39 2066.31 2075.39 2166.43 2175.68 2477.53 2587.31 4157.62 4370.92 4438.96 4500.57 4524.05 4587.65 Zero-point correction= 0.090044 (Hartree/Particle) Thermal correction to Energy= 0.095835 Thermal correction to Enthalpy= 0.096779 Thermal correction to Gibbs Free Energy= 0.061396 Sum of electronic and zero-point Energies= -231.144139 Sum of electronic and thermal Energies= -231.138347 Sum of electronic and thermal Enthalpies= -231.137403 Sum of electronic and thermal Free Energies= -231.172786 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.138 18.977 74.470 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.657 Rotational 0.889 2.981 25.193 Vibrational 58.360 13.015 10.621 Vibration 1 0.612 1.922 2.926 Vibration 2 0.640 1.834 2.096 Vibration 3 0.641 1.829 2.067 Vibration 4 0.691 1.679 1.432 Vibration 5 0.819 1.336 0.763 Vibration 6 0.899 1.153 0.557 Q Log10(Q) Ln(Q) Total Bot 0.575141D-28 -28.240226 -65.025523 Total V=0 0.150265D+14 13.176857 30.340835 Vib (Bot) 0.349120D-40 -40.457026 -93.155744 Vib (Bot) 1 0.155107D+01 0.190631 0.438944 Vib (Bot) 2 0.975288D+00 -0.010867 -0.025023 Vib (Bot) 3 0.959043D+00 -0.018162 -0.041820 Vib (Bot) 4 0.640475D+00 -0.193498 -0.445545 Vib (Bot) 5 0.368574D+00 -0.433476 -0.998114 Vib (Bot) 6 0.290048D+00 -0.537531 -1.237711 Vib (V=0) 0.912131D+01 0.960057 2.210613 Vib (V=0) 1 0.212967D+01 0.328312 0.755965 Vib (V=0) 2 0.159599D+01 0.203029 0.467492 Vib (V=0) 3 0.158156D+01 0.199084 0.458409 Vib (V=0) 4 0.131253D+01 0.118110 0.271958 Vib (V=0) 5 0.112117D+01 0.049670 0.114369 Vib (V=0) 6 0.107804D+01 0.032634 0.075142 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230405D+08 7.362492 16.952764 Rotational 0.715004D+05 4.854308 11.177458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001406 -0.000000005 -0.000005606 2 1 0.000000272 0.000000000 0.000002822 3 6 -0.000002268 0.000000000 0.000007357 4 1 -0.000000608 0.000000001 -0.000003661 5 6 -0.000000841 0.000000112 0.000000875 6 1 0.000000834 -0.000000444 0.000002371 7 1 -0.000000189 0.000000027 0.000001202 8 1 0.000000753 0.000000310 0.000002460 9 6 0.000010728 0.000000000 -0.000014389 10 1 -0.000000534 0.000000000 0.000003736 11 8 -0.000009553 0.000000000 0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014389 RMS 0.000004143 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000000( 12) -0.000006( 23) 2 H 0.000000( 2) 0.000000( 13) 0.000003( 24) 3 C -0.000002( 3) 0.000000( 14) 0.000007( 25) 4 H -0.000001( 4) 0.000000( 15) -0.000004( 26) 5 C -0.000001( 5) 0.000000( 16) 0.000001( 27) 6 H 0.000001( 6) 0.000000( 17) 0.000002( 28) 7 H 0.000000( 7) 0.000000( 18) 0.000001( 29) 8 H 0.000001( 8) 0.000000( 19) 0.000002( 30) 9 C 0.000011( 9) 0.000000( 20) -0.000014( 31) 10 H -0.000001( 10) 0.000000( 21) 0.000004( 32) 11 O -0.000010( 11) 0.000000( 22) 0.000003( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000014389 RMS 0.000004143 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 --- 0.00145 0.00480 0.00643 0.00723 0.02216 Eigenvalues --- 0.04341 0.04848 0.05753 0.07528 0.08135 Eigenvalues --- 0.10138 0.10594 0.12082 0.18292 0.18430 Eigenvalues --- 0.20514 0.25215 0.25808 0.38834 0.58799 Eigenvalues --- 0.61004 0.73131 0.76690 0.86845 0.97312 Eigenvalues --- 1.41168 1.65828 Angle between quadratic step and forces= 80.69 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000000 0.000001 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.98090 0.00000 0.00000 0.00001 0.00001 -1.98089 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.71520 -0.00001 0.00000 -0.00004 -0.00005 0.71516 X2 -1.85345 0.00000 0.00000 0.00002 0.00001 -1.85343 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.77546 0.00000 0.00000 -0.00004 -0.00004 2.77542 X3 0.18176 0.00000 0.00000 0.00001 0.00001 0.18177 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.61014 0.00001 0.00000 -0.00003 -0.00003 -0.61017 X4 0.20115 0.00000 0.00000 0.00002 0.00003 0.20118 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -2.66682 0.00000 0.00000 -0.00004 -0.00004 -2.66686 X5 -4.59027 0.00000 0.00000 -0.00001 0.00000 -4.59028 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.37129 0.00000 0.00000 0.00001 0.00000 -0.37129 X6 -5.65350 0.00000 0.00000 0.00002 0.00002 -5.65347 Y6 1.66187 0.00000 0.00000 0.00000 0.00000 1.66187 Z6 0.27309 0.00000 0.00000 0.00006 0.00005 0.27313 X7 -4.56534 0.00000 0.00000 -0.00007 -0.00006 -4.56540 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -2.43848 0.00000 0.00000 0.00001 0.00000 -2.43848 X8 -5.65350 0.00000 0.00000 0.00002 0.00002 -5.65347 Y8 -1.66187 0.00000 0.00000 0.00000 0.00000 -1.66187 Z8 0.27308 0.00000 0.00000 0.00006 0.00005 0.27313 X9 2.64916 0.00001 0.00000 0.00000 0.00000 2.64916 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 0.66342 -0.00001 0.00000 -0.00001 0.00000 0.66342 X10 2.54851 0.00000 0.00000 -0.00007 -0.00007 2.54844 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 2.76751 0.00000 0.00000 0.00000 0.00001 2.76752 X11 4.67720 -0.00001 0.00000 0.00001 0.00002 4.67722 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 -0.42088 0.00000 0.00000 0.00005 0.00006 -0.42082 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.657038D-10 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 07:31:21 2010.