Entering Gaussian System, Link 0=g03 Input=d0006.gjf Output=d0006.log Initial command: l1.exe .\gxx.inp d0006.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3384. 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 15-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; -------- Furfural -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.27949 -0.00025 0.10549 C -1.28399 -0.00025 1.45743 C -0.00728 -0.00008 1.95174 C 0.85177 0.00009 0.81858 C 0.03826 0.00005 -0.2881 H -2.2571 -0.00041 1.92553 H 0.2768 -0.00007 2.99462 H 1.93217 0.00027 0.79942 C 0.30767 0.0002 -1.71821 H -0.60147 -0.00003 -2.35526 O 1.43088 0.00027 -2.19211 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 8 0 -1.279492 -0.000255 0.105489 2 6 0 -1.283995 -0.000247 1.457432 3 6 0 -0.007282 -0.000081 1.951740 4 6 0 0.851766 0.000090 0.818581 5 6 0 0.038261 0.000055 -0.288096 6 1 0 -2.257103 -0.000408 1.925533 7 1 0 0.276801 -0.000073 2.994620 8 1 0 1.932170 0.000266 0.799419 9 6 0 0.307672 0.000198 -1.718213 10 1 0 -0.601468 -0.000029 -2.355258 11 8 0 1.430875 0.000275 -2.192111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.351950 0.000000 3 C 2.242133 1.369064 0.000000 4 C 2.247390 2.229261 1.421975 0.000000 5 C 1.375276 2.189801 2.240299 1.373508 0.000000 6 H 2.065982 1.079842 2.249974 3.300062 3.188863 7 H 3.281634 2.190669 1.080880 2.250718 3.291371 8 H 3.285775 3.282788 2.255952 1.080574 2.183937 9 C 2.417640 3.552200 3.683443 2.594487 1.455272 10 H 2.552449 3.873299 4.347791 3.490723 2.163889 11 O 3.553176 4.548591 4.386319 3.065882 2.358951 6 7 8 9 10 6 H 0.000000 7 H 2.750203 0.000000 8 H 4.337988 2.749392 0.000000 9 C 4.455890 4.712934 2.996242 0.000000 10 H 4.589804 5.421490 4.046148 1.110118 0.000000 11 O 5.527764 5.313574 3.033241 1.219083 2.038881 11 11 O 0.000000 Stoichiometry C5H4O2 Framework group C1[X(C5H4O2)] 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 8 0 0.638970 -1.113528 -0.000050 2 6 0 1.864808 -0.543361 0.000014 3 6 0 1.770020 0.822418 0.000000 4 6 0 0.379277 1.118807 -0.000011 5 6 0 -0.277067 -0.087732 0.000037 6 1 0 2.701916 -1.225496 0.000025 7 1 0 2.593483 1.522568 0.000007 8 1 0 -0.096977 2.088767 -0.000004 9 6 0 -1.686198 -0.451280 0.000079 10 1 0 -1.876760 -1.544921 -0.000032 11 8 0 -2.592308 0.364275 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1833065 2.0398566 1.6328383 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 1.207479014575 -2.104263370457 -0.000093855856 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 O1 Shell 2 SP 3 bf 2 - 5 1.207479014575 -2.104263370457 -0.000093855856 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 O1 Shell 3 SP 1 bf 6 - 9 1.207479014575 -2.104263370457 -0.000093855856 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 1.207479014575 -2.104263370457 -0.000093855856 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.523976164702 -1.026803855383 0.000026423496 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 C2 Shell 6 SP 3 bf 17 - 20 3.523976164702 -1.026803855383 0.000026423496 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 C2 Shell 7 SP 1 bf 21 - 24 3.523976164702 -1.026803855383 0.000026423496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.523976164702 -1.026803855383 0.000026423496 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.344852675666 1.554143992636 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 10 SP 3 bf 32 - 35 3.344852675666 1.554143992636 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 11 SP 1 bf 36 - 39 3.344852675666 1.554143992636 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.344852675666 1.554143992636 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.716729847578 2.114238676464 -0.000019861001 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.716729847578 2.114238676464 -0.000019861001 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.716729847578 2.114238676464 -0.000019861001 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.716729847578 2.114238676464 -0.000019861001 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.523581334770 -0.165789329805 0.000070182736 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 18 SP 3 bf 62 - 65 -0.523581334770 -0.165789329805 0.000070182736 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 19 SP 1 bf 66 - 69 -0.523581334770 -0.165789329805 0.000070182736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.523581334770 -0.165789329805 0.000070182736 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 5.105881313054 -2.315852512766 0.000047099902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 5.105881313054 -2.315852512766 0.000047099902 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 4.900972505764 2.877236275661 0.000013374121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 4.900972505764 2.877236275661 0.000013374121 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.183259338835 3.947198239167 -0.000007838249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.183259338835 3.947198239167 -0.000007838249 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -3.186453147220 -0.852795985631 0.000149339886 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 28 SP 3 bf 83 - 86 -3.186453147220 -0.852795985631 0.000149339886 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 29 SP 1 bf 87 - 90 -3.186453147220 -0.852795985631 0.000149339886 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -3.186453147220 -0.852795985631 0.000149339886 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.546561789189 -2.919476743270 -0.000060229092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.546561789189 -2.919476743270 -0.000060229092 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -4.898751255391 0.688380089397 -0.000075640386 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 34 SP 3 bf 100 - 103 -4.898751255391 0.688380089397 -0.000075640386 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 35 SP 1 bf 104 - 107 -4.898751255391 0.688380089397 -0.000075640386 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -4.898751255391 0.688380089397 -0.000075640386 0.8000000000D+00 0.1000000000D+01 There are 113 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3307971210 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 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) (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) (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) = -343.348030173 A.U. after 15 cycles Convg = 0.6529D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 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. 27 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.71D-15 Conv= 1.00D-12. Inverted reduced A of dimension 196 with in-core refinement. Isotropic polarizability for W= 0.000000 54.46 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) (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) (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 -- -19.23777 -19.14326 -10.27844 -10.26380 -10.25152 Alpha occ. eigenvalues -- -10.21278 -10.20921 -1.13204 -1.03782 -0.82034 Alpha occ. eigenvalues -- -0.78002 -0.65413 -0.61594 -0.56998 -0.53200 Alpha occ. eigenvalues -- -0.48415 -0.47333 -0.43096 -0.42496 -0.41907 Alpha occ. eigenvalues -- -0.39289 -0.38541 -0.29931 -0.25800 -0.24785 Alpha virt. eigenvalues -- -0.06209 0.02801 0.09439 0.10534 0.12243 Alpha virt. eigenvalues -- 0.13666 0.15230 0.17147 0.19761 0.27383 Alpha virt. eigenvalues -- 0.28546 0.34807 0.38089 0.42753 0.49845 Alpha virt. eigenvalues -- 0.50528 0.53495 0.55575 0.56345 0.57728 Alpha virt. eigenvalues -- 0.58874 0.60619 0.63569 0.64321 0.68725 Alpha virt. eigenvalues -- 0.69451 0.79035 0.79933 0.81938 0.83724 Alpha virt. eigenvalues -- 0.84747 0.89576 0.94996 0.96128 0.96211 Alpha virt. eigenvalues -- 0.99758 1.00029 1.06264 1.08076 1.09648 Alpha virt. eigenvalues -- 1.17976 1.22905 1.26858 1.34240 1.36115 Alpha virt. eigenvalues -- 1.37332 1.45145 1.51562 1.51889 1.54752 Alpha virt. eigenvalues -- 1.55710 1.60607 1.74405 1.76062 1.80918 Alpha virt. eigenvalues -- 1.86676 1.87867 1.90939 1.96979 2.01385 Alpha virt. eigenvalues -- 2.03828 2.06532 2.14870 2.18238 2.21160 Alpha virt. eigenvalues -- 2.22697 2.31364 2.33662 2.39119 2.42732 Alpha virt. eigenvalues -- 2.51531 2.57462 2.64009 2.65837 2.66742 Alpha virt. eigenvalues -- 2.76005 2.85759 2.95339 2.96563 3.06109 Alpha virt. eigenvalues -- 3.23135 3.84952 3.98213 4.08129 4.18595 Alpha virt. eigenvalues -- 4.21581 4.37553 4.58278 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.23777 -19.14326 -10.27844 -10.26380 -10.25152 1 1 O 1S 0.99267 0.00000 0.00002 0.00003 0.00011 2 2S 0.02557 -0.00002 0.00005 0.00065 0.00099 3 2PX 0.00025 -0.00005 0.00004 0.00003 -0.00003 4 2PY 0.00091 0.00000 0.00001 0.00004 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01432 0.00041 -0.00095 -0.00288 -0.00474 7 3PX -0.00022 0.00007 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0.00000 -0.00006 -0.00108 -0.04272 0.51046 101 2PX 0.00000 0.00006 0.00196 0.00000 0.00000 102 2PY 0.00000 -0.00048 -0.01352 0.00000 0.00000 103 2PZ 0.00226 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00029 0.00538 -0.04007 0.44131 105 3PX 0.00000 0.00186 0.00954 0.00000 0.00000 106 3PY 0.00000 -0.00970 -0.04878 0.00000 0.00000 107 3PZ 0.00208 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 -0.00002 -0.00005 -0.00037 -0.00552 109 4YY 0.00000 0.00003 -0.00082 -0.00036 -0.00551 110 4ZZ 0.00000 0.00000 -0.00006 -0.00047 -0.00283 111 4XY 0.00000 0.00000 -0.00017 0.00000 0.00000 112 4XZ 0.00024 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00009 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PX 0.70485 102 2PY 0.00000 0.73189 103 2PZ 0.00000 0.00000 0.55240 104 3S 0.00000 0.00000 0.00000 0.74267 105 3PX 0.21537 0.00000 0.00000 0.00000 0.26936 106 3PY 0.00000 0.22311 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.17875 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.01203 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.01419 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00365 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3PY 0.27805 107 3PZ 0.00000 0.23184 108 4XX 0.00000 0.00000 0.00221 109 4YY 0.00000 0.00000 -0.00010 0.00230 110 4ZZ 0.00000 0.00000 -0.00003 0.00013 0.00027 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 111 4XY 0.00127 112 4XZ 0.00000 0.00122 113 4YZ 0.00000 0.00000 0.00094 Gross orbital populations: 1 1 1 O 1S 1.99227 2 2S 0.90735 3 2PX 0.86028 4 2PY 1.03263 5 2PZ 1.02065 6 3S 0.99819 7 3PX 0.39565 8 3PY 0.56414 9 3PZ 0.64021 10 4XX 0.01051 11 4YY -0.00394 12 4ZZ -0.01281 13 4XY 0.01284 14 4XZ 0.00832 15 4YZ 0.00547 16 2 C 1S 1.99179 17 2S 0.71639 18 2PX 0.64249 19 2PY 0.76841 20 2PZ 0.61284 21 3S 0.45372 22 3PX 0.10595 23 3PY 0.15901 24 3PZ 0.40897 25 4XX 0.01492 26 4YY 0.00664 27 4ZZ -0.02602 28 4XY 0.02553 29 4XZ 0.00756 30 4YZ 0.00830 31 3 C 1S 1.99182 32 2S 0.70514 33 2PX 0.74567 34 2PY 0.75079 35 2PZ 0.60156 36 3S 0.53099 37 3PX 0.21129 38 3PY 0.18186 39 3PZ 0.45062 40 4XX 0.00986 41 4YY 0.00613 42 4ZZ -0.02459 43 4XY 0.01133 44 4XZ 0.00423 45 4YZ 0.00505 46 4 C 1S 1.99186 47 2S 0.71042 48 2PX 0.74295 49 2PY 0.77149 50 2PZ 0.57049 51 3S 0.53644 52 3PX 0.18502 53 3PY 0.22601 54 3PZ 0.41722 55 4XX -0.00033 56 4YY 0.01435 57 4ZZ -0.02465 58 4XY 0.01317 59 4XZ 0.00594 60 4YZ 0.00404 61 5 C 1S 1.99186 62 2S 0.71787 63 2PX 0.71312 64 2PY 0.67677 65 2PZ 0.65802 66 3S 0.42104 67 3PX 0.04477 68 3PY 0.04317 69 3PZ 0.41841 70 4XX 0.00908 71 4YY 0.00139 72 4ZZ -0.02416 73 4XY 0.02544 74 4XZ 0.00629 75 4YZ 0.01013 76 6 H 1S 0.52829 77 2S 0.30112 78 7 H 1S 0.52623 79 2S 0.31732 80 8 H 1S 0.52399 81 2S 0.30228 82 9 C 1S 1.99193 83 2S 0.72728 84 2PX 0.73842 85 2PY 0.75999 86 2PZ 0.48338 87 3S 0.47157 88 3PX 0.13718 89 3PY 0.15539 90 3PZ 0.30554 91 4XX 0.01615 92 4YY 0.02431 93 4ZZ -0.02792 94 4XY 0.01852 95 4XZ 0.01272 96 4YZ 0.00540 97 10 H 1S 0.53360 98 2S 0.34911 99 11 O 1S 1.99259 100 2S 0.91359 101 2PX 1.02022 102 2PY 1.04618 103 2PZ 0.79368 104 3S 1.02287 105 3PX 0.54686 106 3PY 0.55244 107 3PZ 0.52422 108 4XX -0.00572 109 4YY -0.00791 110 4ZZ -0.00736 111 4XY 0.00817 112 4XZ 0.00607 113 4YZ 0.00467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.020566 0.321060 -0.048550 -0.084650 0.270597 -0.038246 2 C 0.321060 4.812002 0.566250 -0.051398 -0.094763 0.374878 3 C -0.048550 0.566250 4.943695 0.470571 -0.041428 -0.042527 4 C -0.084650 -0.051398 0.470571 5.010147 0.528943 0.003462 5 C 0.270597 -0.094763 -0.041428 0.528943 4.996598 0.004466 6 H -0.038246 0.374878 -0.042527 0.003462 0.004466 0.527655 7 H 0.003325 -0.037468 0.362687 -0.031985 0.004292 -0.000098 8 H 0.003370 0.005489 -0.037273 0.365620 -0.034221 -0.000096 9 C -0.023727 0.001376 0.007764 -0.055248 0.280546 -0.000096 10 H 0.006763 -0.000812 0.000086 0.007404 -0.120803 0.000003 11 O 0.001268 -0.000117 0.000490 0.001549 -0.081042 0.000001 7 8 9 10 11 1 O 0.003325 0.003370 -0.023727 0.006763 0.001268 2 C -0.037468 0.005489 0.001376 -0.000812 -0.000117 3 C 0.362687 -0.037273 0.007764 0.000086 0.000490 4 C -0.031985 0.365620 -0.055248 0.007404 0.001549 5 C 0.004292 -0.034221 0.280546 -0.120803 -0.081042 6 H -0.000098 -0.000096 -0.000096 0.000003 0.000001 7 H 0.544507 -0.001602 -0.000112 0.000003 0.000001 8 H -0.001602 0.524915 -0.002237 0.000093 0.002211 9 C -0.000112 -0.002237 4.693448 0.345703 0.572443 10 H 0.000003 0.000093 0.345703 0.700445 -0.056171 11 O 0.000001 0.002211 0.572443 -0.056171 7.969938 Mulliken atomic charges: 1 1 O -0.431774 2 C 0.103504 3 C -0.181764 4 C -0.164416 5 C 0.286815 6 H 0.170597 7 H 0.156450 8 H 0.173731 9 C 0.180140 10 H 0.117286 11 O -0.410570 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431774 2 C 0.274101 3 C -0.025313 4 C 0.009315 5 C 0.286815 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.297426 10 H 0.000000 11 O -0.410570 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.318909 2 C 0.118135 3 C -0.148355 4 C 0.105301 5 C -0.212181 6 H 0.079705 7 H 0.071617 8 H 0.090467 9 C 0.987476 10 H -0.062905 11 O -0.710350 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.318909 2 C 0.197840 3 C -0.076739 4 C 0.195768 5 C -0.212181 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.924570 10 H 0.000000 11 O -0.710350 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 690.4698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5839 Y= -0.3664 Z= 0.0002 Tot= 3.6026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5694 YY= -36.1467 ZZ= -40.2562 XY= 2.6904 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2453 YY= 3.1774 ZZ= -0.9321 XY= 2.6904 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6505 YYY= 2.5823 ZZZ= -0.0004 XYY= 0.8443 XXY= -10.7111 XXZ= 0.0009 XZZ= -5.3374 YZZ= -2.2600 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -664.3990 YYYY= -184.3148 ZZZZ= -37.2692 XXXY= 4.9423 XXXZ= -0.0006 YYYX= -3.9952 YYYZ= 0.0002 ZZZX= 0.0003 ZZZY= 0.0001 XXYY= -121.8132 XXZZ= -114.7455 YYZZ= -40.7016 XXYZ= 0.0001 YYXZ= 0.0004 ZZXY= -3.3247 N-N= 2.703307971210D+02 E-N=-1.341907473996D+03 KE= 3.402537567120D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.23777 29.02524 2 (A)--O -19.14326 29.02877 3 (A)--O -10.27844 15.88303 4 (A)--O -10.26380 15.88185 5 (A)--O -10.25152 15.88143 6 (A)--O -10.21278 15.87924 7 (A)--O -10.20921 15.88012 8 (A)--O -1.13204 2.49036 9 (A)--O -1.03782 2.67010 10 (A)--O -0.82034 1.78527 11 (A)--O -0.78002 1.82485 12 (A)--O -0.65413 1.65821 13 (A)--O -0.61594 1.69337 14 (A)--O -0.56998 1.55280 15 (A)--O -0.53200 1.46568 16 (A)--O -0.48415 1.53726 17 (A)--O -0.47333 1.59434 18 (A)--O -0.43096 1.82911 19 (A)--O -0.42496 1.94055 20 (A)--O -0.41907 1.59769 21 (A)--O -0.39289 2.10886 22 (A)--O -0.38541 1.74204 23 (A)--O -0.29931 1.50720 24 (A)--O -0.25800 2.26193 25 (A)--O -0.24785 1.40760 26 (A)--V -0.06209 1.84207 27 (A)--V 0.02801 1.66719 28 (A)--V 0.09439 1.80612 29 (A)--V 0.10534 1.13708 30 (A)--V 0.12243 1.42794 31 (A)--V 0.13666 1.43242 32 (A)--V 0.15230 1.16799 33 (A)--V 0.17147 1.52834 34 (A)--V 0.19761 1.95507 35 (A)--V 0.27383 1.87643 36 (A)--V 0.28546 1.41483 37 (A)--V 0.34807 2.51407 38 (A)--V 0.38089 1.60633 39 (A)--V 0.42753 2.27402 40 (A)--V 0.49845 1.88912 41 (A)--V 0.50528 1.98399 42 (A)--V 0.53495 1.99214 43 (A)--V 0.55575 2.47109 44 (A)--V 0.56345 2.07760 45 (A)--V 0.57728 2.36912 46 (A)--V 0.58874 2.07339 47 (A)--V 0.60619 2.60809 48 (A)--V 0.63569 2.11859 49 (A)--V 0.64321 1.98273 50 (A)--V 0.68725 3.43073 51 (A)--V 0.69451 2.20428 52 (A)--V 0.79035 2.55520 53 (A)--V 0.79933 2.38874 54 (A)--V 0.81938 2.73642 55 (A)--V 0.83724 2.53083 56 (A)--V 0.84747 2.74053 57 (A)--V 0.89576 2.48598 58 (A)--V 0.94996 2.41381 59 (A)--V 0.96128 3.44481 60 (A)--V 0.96211 2.40888 61 (A)--V 0.99758 3.51214 62 (A)--V 1.00029 2.60002 63 (A)--V 1.06264 2.55747 64 (A)--V 1.08076 2.53531 65 (A)--V 1.09648 2.90372 66 (A)--V 1.17976 2.51450 67 (A)--V 1.22905 2.52466 68 (A)--V 1.26858 2.43741 69 (A)--V 1.34240 2.52325 70 (A)--V 1.36115 2.51460 71 (A)--V 1.37332 2.64158 72 (A)--V 1.45145 2.68830 73 (A)--V 1.51562 2.72292 74 (A)--V 1.51889 2.88567 75 (A)--V 1.54752 2.76313 76 (A)--V 1.55710 2.83521 77 (A)--V 1.60607 2.81152 78 (A)--V 1.74405 3.16956 79 (A)--V 1.76062 2.86074 80 (A)--V 1.80918 3.03540 81 (A)--V 1.86676 3.24698 82 (A)--V 1.87867 3.32289 83 (A)--V 1.90939 3.57637 84 (A)--V 1.96979 3.62845 85 (A)--V 2.01385 3.19649 86 (A)--V 2.03828 3.78992 87 (A)--V 2.06532 3.66105 88 (A)--V 2.14870 3.57889 89 (A)--V 2.18238 3.41652 90 (A)--V 2.21160 3.85569 91 (A)--V 2.22697 3.47414 92 (A)--V 2.31364 3.58193 93 (A)--V 2.33662 4.03154 94 (A)--V 2.39119 4.14387 95 (A)--V 2.42732 3.69594 96 (A)--V 2.51531 3.78026 97 (A)--V 2.57462 4.23996 98 (A)--V 2.64009 4.39246 99 (A)--V 2.65837 3.93263 100 (A)--V 2.66742 4.67884 101 (A)--V 2.76005 4.69432 102 (A)--V 2.85759 4.63336 103 (A)--V 2.95339 4.57156 104 (A)--V 2.96563 5.06909 105 (A)--V 3.06109 4.85173 106 (A)--V 3.23135 5.13104 107 (A)--V 3.84952 10.42497 108 (A)--V 3.98213 10.54321 109 (A)--V 4.08129 10.25610 110 (A)--V 4.18595 10.38884 111 (A)--V 4.21581 10.70416 112 (A)--V 4.37553 10.14584 113 (A)--V 4.58278 10.29598 Total kinetic energy from orbitals= 3.402537567120D+02 Exact polarizability: 84.924 0.819 56.183 0.000 0.000 22.273 Approx polarizability: 142.038 -4.495 97.798 0.001 -0.001 33.464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000205241 0.000017949 0.000081144 2 6 0.000220993 -0.000009150 0.000249634 3 6 -0.000323418 0.000000546 -0.000133357 4 6 -0.000095175 0.000007136 -0.000311132 5 6 -0.000026288 -0.000005831 0.000086212 6 1 -0.000102649 -0.000001454 -0.000024630 7 1 0.000011740 0.000000145 0.000050798 8 1 0.000041314 0.000000572 -0.000020104 9 6 -0.000074169 -0.000032383 0.000129327 10 1 0.000015082 0.000010458 -0.000009344 11 8 0.000127328 0.000012011 -0.000098549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323418 RMS 0.000118381 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000205( 1) 0.000018( 12) 0.000081( 23) 2 C 0.000221( 2) -0.000009( 13) 0.000250( 24) 3 C -0.000323( 3) 0.000001( 14) -0.000133( 25) 4 C -0.000095( 4) 0.000007( 15) -0.000311( 26) 5 C -0.000026( 5) -0.000006( 16) 0.000086( 27) 6 H -0.000103( 6) -0.000001( 17) -0.000025( 28) 7 H 0.000012( 7) 0.000000( 18) 0.000051( 29) 8 H 0.000041( 8) 0.000001( 19) -0.000020( 30) 9 C -0.000074( 9) -0.000032( 20) 0.000129( 31) 10 H 0.000015( 10) 0.000010( 21) -0.000009( 32) 11 O 0.000127( 11) 0.000012( 22) -0.000099( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000323418 RMS 0.000118381 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3307971210 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 270.3307971210 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) = -343.345516908 A.U. after 11 cycles Convg = 0.5173D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 54.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23952 -19.14076 -10.27570 -10.26635 -10.25235 Alpha occ. eigenvalues -- -10.21349 -10.21232 -1.13372 -1.03479 -0.82221 Alpha occ. eigenvalues -- -0.78120 -0.65441 -0.61786 -0.57162 -0.53217 Alpha occ. eigenvalues -- -0.48487 -0.47483 -0.43151 -0.42334 -0.42056 Alpha occ. eigenvalues -- -0.39465 -0.38270 -0.30133 -0.25478 -0.24900 Alpha virt. eigenvalues -- -0.06131 0.02577 0.09457 0.10130 0.11785 Alpha virt. eigenvalues -- 0.13863 0.14849 0.16983 0.19684 0.27318 Alpha virt. eigenvalues -- 0.28620 0.34816 0.37961 0.42488 0.49874 Alpha virt. eigenvalues -- 0.50457 0.53429 0.55372 0.56075 0.57546 Alpha virt. eigenvalues -- 0.58668 0.60610 0.63424 0.64152 0.68971 Alpha virt. eigenvalues -- 0.69387 0.78683 0.80081 0.81527 0.83770 Alpha virt. eigenvalues -- 0.85193 0.89323 0.94967 0.95986 0.96045 Alpha virt. eigenvalues -- 1.00041 1.00125 1.06089 1.07877 1.10033 Alpha virt. eigenvalues -- 1.17950 1.23008 1.26849 1.34095 1.35930 Alpha virt. eigenvalues -- 1.37143 1.44943 1.51665 1.51905 1.54755 Alpha virt. eigenvalues -- 1.55482 1.60804 1.74429 1.76307 1.80812 Alpha virt. eigenvalues -- 1.86796 1.87860 1.90828 1.96958 2.01544 Alpha virt. eigenvalues -- 2.03636 2.06623 2.14756 2.18043 2.20985 Alpha virt. eigenvalues -- 2.22541 2.31188 2.33757 2.39122 2.42718 Alpha virt. eigenvalues -- 2.51421 2.57549 2.63796 2.65993 2.66611 Alpha virt. eigenvalues -- 2.75791 2.85809 2.95128 2.96775 3.06095 Alpha virt. eigenvalues -- 3.23122 3.85260 3.98121 4.08089 4.18544 Alpha virt. eigenvalues -- 4.21439 4.37332 4.58251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.019527 0.321603 -0.048721 -0.084301 0.270216 -0.038760 2 C 0.321603 4.815905 0.565559 -0.052218 -0.094631 0.374522 3 C -0.048721 0.565559 4.949273 0.469506 -0.041314 -0.044155 4 C -0.084301 -0.052218 0.469506 5.008724 0.530876 0.003524 5 C 0.270216 -0.094631 -0.041314 0.530876 5.000921 0.004500 6 H -0.038760 0.374522 -0.044155 0.003524 0.004500 0.539562 7 H 0.003389 -0.038820 0.361535 -0.032180 0.004332 -0.000092 8 H 0.003361 0.005469 -0.037727 0.365659 -0.033119 -0.000096 9 C -0.023289 0.001453 0.007736 -0.054271 0.273162 -0.000095 10 H 0.006749 -0.000817 0.000087 0.007384 -0.121896 0.000004 11 O 0.001260 -0.000115 0.000487 0.001737 -0.080504 0.000001 7 8 9 10 11 1 O 0.003389 0.003361 -0.023289 0.006749 0.001260 2 C -0.038820 0.005469 0.001453 -0.000817 -0.000115 3 C 0.361535 -0.037727 0.007736 0.000087 0.000487 4 C -0.032180 0.365659 -0.054271 0.007384 0.001737 5 C 0.004332 -0.033119 0.273162 -0.121896 -0.080504 6 H -0.000092 -0.000096 -0.000095 0.000004 0.000001 7 H 0.556073 -0.001603 -0.000112 0.000003 0.000001 8 H -0.001603 0.521274 -0.002200 0.000095 0.002261 9 C -0.000112 -0.002200 4.694899 0.347897 0.572583 10 H 0.000003 0.000095 0.347897 0.694290 -0.055292 11 O 0.000001 0.002261 0.572583 -0.055292 7.958306 Mulliken atomic charges: 1 1 O -0.431033 2 C 0.102090 3 C -0.182267 4 C -0.164440 5 C 0.287458 6 H 0.161085 7 H 0.147472 8 H 0.176626 9 C 0.182237 10 H 0.121495 11 O -0.400725 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431033 2 C 0.263175 3 C -0.034794 4 C 0.012186 5 C 0.287458 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.303732 10 H 0.000000 11 O -0.400725 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.322318 2 C 0.113024 3 C -0.138672 4 C 0.089514 5 C -0.192625 6 H 0.071796 7 H 0.064092 8 H 0.092634 9 C 0.969824 10 H -0.058907 11 O -0.688362 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.322318 2 C 0.184820 3 C -0.074580 4 C 0.182148 5 C -0.192625 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.910918 10 H 0.000000 11 O -0.688362 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 690.5705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1775 Y= -0.3701 Z= 0.0002 Tot= 3.1989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6528 YY= -36.1870 ZZ= -40.2677 XY= 2.6697 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2836 YY= 3.1822 ZZ= -0.8985 XY= 2.6697 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.4713 YYY= 2.5170 ZZZ= -0.0004 XYY= 0.2714 XXY= -10.6739 XXZ= 0.0008 XZZ= -5.5598 YZZ= -2.2664 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -665.0451 YYYY= -184.3926 ZZZZ= -37.2968 XXXY= 4.7169 XXXZ= -0.0006 YYYX= -4.0314 YYYZ= 0.0002 ZZZX= 0.0003 ZZZY= 0.0001 XXYY= -122.4795 XXZZ= -114.8485 YYZZ= -40.7341 XXYZ= 0.0001 YYXZ= 0.0004 ZZXY= -3.3293 N-N= 2.703307971210D+02 E-N=-1.341879792694D+03 KE= 3.402524071257D+02 Exact polarizability: 84.312 0.701 56.211 0.000 0.000 22.278 Approx polarizability: 140.176 -4.682 97.941 0.001 -0.001 33.477 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000133750 0.000407507 0.000017877 2 6 0.000262812 0.000586573 -0.000009150 3 6 0.000303605 -0.001010320 0.000000583 4 6 -0.000919435 -0.000394719 0.000007114 5 6 0.001647809 0.001222800 -0.000005878 6 1 -0.000041782 -0.000199856 -0.000001452 7 1 0.000050342 0.000140521 0.000000163 8 1 -0.000189041 -0.000039619 0.000000568 9 6 -0.003311469 -0.000186312 -0.000032360 10 1 -0.000025269 0.000218442 0.000010474 11 8 0.002088678 -0.000745017 0.000012062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311469 RMS 0.000834689 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3307971210 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 270.3307971210 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) = -343.350846717 A.U. after 11 cycles Convg = 0.5167D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 54.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23607 -19.14573 -10.28112 -10.26133 -10.25074 Alpha occ. eigenvalues -- -10.21213 -10.20614 -1.13041 -1.04082 -0.81855 Alpha occ. eigenvalues -- -0.77889 -0.65391 -0.61408 -0.56844 -0.53192 Alpha occ. eigenvalues -- -0.48342 -0.47191 -0.43220 -0.42508 -0.41718 Alpha occ. eigenvalues -- -0.39111 -0.38808 -0.29738 -0.26118 -0.24669 Alpha virt. eigenvalues -- -0.06292 0.03021 0.09429 0.10843 0.12595 Alpha virt. eigenvalues -- 0.13581 0.15605 0.17357 0.19857 0.27367 Alpha virt. eigenvalues -- 0.28545 0.34795 0.38224 0.43011 0.49806 Alpha virt. eigenvalues -- 0.50550 0.53595 0.55767 0.56623 0.57912 Alpha virt. eigenvalues -- 0.59070 0.60626 0.63724 0.64495 0.68484 Alpha virt. eigenvalues -- 0.69520 0.79272 0.79850 0.82332 0.83680 Alpha virt. eigenvalues -- 0.84337 0.89847 0.95015 0.96182 0.96433 Alpha virt. eigenvalues -- 0.99421 1.00024 1.06434 1.08234 1.09309 Alpha virt. eigenvalues -- 1.18011 1.22805 1.26863 1.34379 1.36297 Alpha virt. eigenvalues -- 1.37518 1.45344 1.51431 1.51864 1.54778 Alpha virt. eigenvalues -- 1.55935 1.60418 1.74376 1.75820 1.81019 Alpha virt. eigenvalues -- 1.86559 1.87868 1.91048 1.97001 2.01227 Alpha virt. eigenvalues -- 2.04014 2.06447 2.14980 2.18427 2.21331 Alpha virt. eigenvalues -- 2.22846 2.31535 2.33570 2.39116 2.42745 Alpha virt. eigenvalues -- 2.51635 2.57373 2.64217 2.65687 2.66870 Alpha virt. eigenvalues -- 2.76215 2.85702 2.95521 2.96382 3.06125 Alpha virt. eigenvalues -- 3.23149 3.84641 3.98306 4.08160 4.18653 Alpha virt. eigenvalues -- 4.21720 4.37770 4.58305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.021639 0.320473 -0.048376 -0.084985 0.270920 -0.037729 2 C 0.320473 4.808335 0.566808 -0.050593 -0.094871 0.375084 3 C -0.048376 0.566808 4.938348 0.471591 -0.041519 -0.040956 4 C -0.084985 -0.050593 0.471591 5.011826 0.526792 0.003404 5 C 0.270920 -0.094871 -0.041519 0.526792 4.992434 0.004428 6 H -0.037729 0.375084 -0.040956 0.003404 0.004428 0.516044 7 H 0.003262 -0.036162 0.363684 -0.031783 0.004252 -0.000105 8 H 0.003379 0.005509 -0.036814 0.365579 -0.035343 -0.000096 9 C -0.024163 0.001296 0.007791 -0.056226 0.287874 -0.000097 10 H 0.006777 -0.000807 0.000084 0.007429 -0.119677 0.000002 11 O 0.001276 -0.000119 0.000493 0.001362 -0.081583 0.000001 7 8 9 10 11 1 O 0.003262 0.003379 -0.024163 0.006777 0.001276 2 C -0.036162 0.005509 0.001296 -0.000807 -0.000119 3 C 0.363684 -0.036814 0.007791 0.000084 0.000493 4 C -0.031783 0.365579 -0.056226 0.007429 0.001362 5 C 0.004252 -0.035343 0.287874 -0.119677 -0.081583 6 H -0.000105 -0.000096 -0.000097 0.000002 0.000001 7 H 0.533205 -0.001601 -0.000112 0.000003 0.000001 8 H -0.001601 0.528552 -0.002271 0.000091 0.002161 9 C -0.000112 -0.002271 4.692449 0.343432 0.572149 10 H 0.000003 0.000091 0.343432 0.706724 -0.057073 11 O 0.000001 0.002161 0.572149 -0.057073 7.981792 Mulliken atomic charges: 1 1 O -0.432471 2 C 0.105048 3 C -0.181134 4 C -0.164396 5 C 0.286293 6 H 0.180019 7 H 0.165355 8 H 0.170854 9 C 0.177878 10 H 0.113015 11 O -0.420459 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.432471 2 C 0.285066 3 C -0.015779 4 C 0.006458 5 C 0.286293 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.290893 10 H 0.000000 11 O -0.420459 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.315334 2 C 0.123267 3 C -0.157872 4 C 0.120837 5 C -0.231177 6 H 0.087617 7 H 0.079143 8 H 0.088326 9 C 1.004556 10 H -0.066910 11 O -0.732452 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.315334 2 C 0.210884 3 C -0.078729 4 C 0.209163 5 C -0.231177 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.937646 10 H 0.000000 11 O -0.732452 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 690.3740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9933 Y= -0.3622 Z= 0.0002 Tot= 4.0097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4907 YY= -36.1076 ZZ= -40.2450 XY= 2.7102 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2096 YY= 3.1735 ZZ= -0.9639 XY= 2.7102 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.8390 YYY= 2.6489 ZZZ= -0.0004 XYY= 1.4177 XXY= -10.7467 XXZ= 0.0009 XZZ= -5.1125 YZZ= -2.2531 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -663.8152 YYYY= -184.2435 ZZZZ= -37.2424 XXXY= 5.1690 XXXZ= -0.0006 YYYX= -3.9633 YYYZ= 0.0002 ZZZX= 0.0003 ZZZY= 0.0001 XXYY= -121.1610 XXZZ= -114.6460 YYZZ= -40.6707 XXYZ= 0.0001 YYXZ= 0.0004 ZZXY= -3.3210 N-N= 2.703307971210D+02 E-N=-1.341934749517D+03 KE= 3.402551644114D+02 Exact polarizability: 85.581 0.935 56.152 0.000 0.000 22.267 Approx polarizability: 144.082 -4.318 97.649 0.001 -0.001 33.451 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000137867 0.000032577 0.000017960 2 6 0.000001635 -0.000025652 -0.000009196 3 6 -0.000319692 0.000363591 0.000000600 4 6 0.000509407 -0.000002590 0.000007160 5 6 -0.001557095 -0.001252539 -0.000005768 6 1 0.000112482 -0.000019624 -0.000001425 7 1 0.000056822 -0.000063772 0.000000127 8 1 0.000114602 0.000099645 0.000000560 9 6 0.003695780 0.000124044 -0.000032354 10 1 -0.000007941 -0.000206543 0.000010434 11 8 -0.002468132 0.000950863 0.000011902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003695780 RMS 0.000875005 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3307971210 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 270.3307971210 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) = -343.348402904 A.U. after 10 cycles Convg = 0.5885D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 54.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23748 -19.14319 -10.27787 -10.26376 -10.25191 Alpha occ. eigenvalues -- -10.21420 -10.21030 -1.13168 -1.03777 -0.82127 Alpha occ. eigenvalues -- -0.77992 -0.65403 -0.61638 -0.57115 -0.53144 Alpha occ. eigenvalues -- -0.48386 -0.47298 -0.43199 -0.42586 -0.41997 Alpha occ. eigenvalues -- -0.39250 -0.38528 -0.30025 -0.25778 -0.24817 Alpha virt. eigenvalues -- -0.06216 0.02761 0.09383 0.10291 0.12485 Alpha virt. eigenvalues -- 0.13902 0.14784 0.17074 0.19780 0.27297 Alpha virt. eigenvalues -- 0.28505 0.34782 0.38079 0.42704 0.49875 Alpha virt. eigenvalues -- 0.50507 0.53538 0.55413 0.56171 0.57785 Alpha virt. eigenvalues -- 0.58765 0.60642 0.63456 0.64348 0.68723 Alpha virt. eigenvalues -- 0.69413 0.78969 0.80039 0.81689 0.83521 Alpha virt. eigenvalues -- 0.84857 0.89482 0.94936 0.96209 0.96218 Alpha virt. eigenvalues -- 0.99732 1.00177 1.06283 1.07986 1.09595 Alpha virt. eigenvalues -- 1.17968 1.22801 1.26842 1.34232 1.36050 Alpha virt. eigenvalues -- 1.37304 1.45123 1.51569 1.51926 1.54742 Alpha virt. eigenvalues -- 1.55721 1.60620 1.74444 1.76036 1.80916 Alpha virt. eigenvalues -- 1.86636 1.87857 1.90872 1.96953 2.01373 Alpha virt. eigenvalues -- 2.03787 2.06511 2.14829 2.18180 2.21138 Alpha virt. eigenvalues -- 2.22644 2.31315 2.33651 2.39131 2.42745 Alpha virt. eigenvalues -- 2.51517 2.57419 2.63927 2.65830 2.66787 Alpha virt. eigenvalues -- 2.75932 2.85766 2.95280 2.96538 3.06104 Alpha virt. eigenvalues -- 3.23131 3.84939 3.98198 4.08131 4.18625 Alpha virt. eigenvalues -- 4.21540 4.37493 4.58234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.012115 0.322263 -0.048201 -0.084809 0.271899 -0.037488 2 C 0.322263 4.806927 0.565652 -0.051436 -0.094134 0.375751 3 C -0.048201 0.565652 4.948660 0.470147 -0.041912 -0.042767 4 C -0.084809 -0.051436 0.470147 5.017164 0.526798 0.003375 5 C 0.271899 -0.094134 -0.041912 0.526798 4.991480 0.004485 6 H -0.037488 0.375751 -0.042767 0.003375 0.004485 0.520147 7 H 0.003359 -0.037380 0.361957 -0.033287 0.004397 -0.000090 8 H 0.003423 0.005575 -0.038455 0.364662 -0.034453 -0.000096 9 C -0.023652 0.001462 0.007628 -0.055457 0.281578 -0.000093 10 H 0.006572 -0.000794 0.000089 0.007404 -0.117862 0.000003 11 O 0.001268 -0.000118 0.000493 0.001692 -0.080623 0.000001 7 8 9 10 11 1 O 0.003359 0.003423 -0.023652 0.006572 0.001268 2 C -0.037380 0.005575 0.001462 -0.000794 -0.000118 3 C 0.361957 -0.038455 0.007628 0.000089 0.000493 4 C -0.033287 0.364662 -0.055457 0.007404 0.001692 5 C 0.004397 -0.034453 0.281578 -0.117862 -0.080623 6 H -0.000090 -0.000096 -0.000093 0.000003 0.000001 7 H 0.553283 -0.001642 -0.000112 0.000003 0.000001 8 H -0.001642 0.536354 -0.002247 0.000096 0.002335 9 C -0.000112 -0.002247 4.691945 0.348658 0.570645 10 H 0.000003 0.000096 0.348658 0.684402 -0.055499 11 O 0.000001 0.002335 0.570645 -0.055499 7.975400 Mulliken atomic charges: 1 1 O -0.426749 2 C 0.106234 3 C -0.183290 4 C -0.166255 5 C 0.288346 6 H 0.176773 7 H 0.149512 8 H 0.164449 9 C 0.179646 10 H 0.126929 11 O -0.415595 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.426749 2 C 0.283007 3 C -0.033779 4 C -0.001805 5 C 0.288346 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.306575 10 H 0.000000 11 O -0.415595 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.312879 2 C 0.119801 3 C -0.151921 4 C 0.102801 5 C -0.209623 6 H 0.084936 7 H 0.066157 8 H 0.084050 9 C 0.984556 10 H -0.054008 11 O -0.713868 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.312879 2 C 0.204736 3 C -0.085765 4 C 0.186851 5 C -0.209623 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.930548 10 H 0.000000 11 O -0.713868 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 690.5138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5799 Y= -0.6362 Z= 0.0002 Tot= 3.6360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5686 YY= -36.2047 ZZ= -40.2580 XY= 2.6033 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2248 YY= 3.1390 ZZ= -0.9142 XY= 2.6033 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.7776 YYY= 1.5486 ZZZ= -0.0004 XYY= 0.6639 XXY= -11.6141 XXZ= 0.0009 XZZ= -5.3540 YZZ= -2.3959 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -664.6740 YYYY= -184.8857 ZZZZ= -37.2732 XXXY= 4.2184 XXXZ= -0.0006 YYYX= -4.2427 YYYZ= 0.0002 ZZZX= 0.0003 ZZZY= 0.0001 XXYY= -121.7144 XXZZ= -114.7233 YYZZ= -40.7478 XXYZ= 0.0001 YYXZ= 0.0004 ZZXY= -3.3916 N-N= 2.703307971210D+02 E-N=-1.341894948962D+03 KE= 3.402523459315D+02 Exact polarizability: 84.806 0.849 56.145 0.000 0.000 22.268 Approx polarizability: 141.721 -4.338 97.690 0.001 -0.001 33.456 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000248651 0.001629110 0.000018008 2 6 -0.000090985 -0.000527603 -0.000009237 3 6 -0.000235268 -0.000134918 0.000000604 4 6 -0.000067694 -0.000283812 0.000007113 5 6 0.000470092 -0.000316326 -0.000005878 6 1 -0.000027335 -0.000190424 -0.000001427 7 1 0.000166538 -0.000086592 0.000000141 8 1 -0.000145354 -0.000051440 0.000000580 9 6 -0.000072841 -0.001648667 -0.000032375 10 1 0.000034156 0.000450127 0.000010532 11 8 -0.000279959 0.001160542 0.000011940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648667 RMS 0.000490283 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3307971210 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 270.3307971210 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) = -343.347858070 A.U. after 10 cycles Convg = 0.5408D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 54.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23809 -19.14336 -10.27903 -10.26387 -10.25116 Alpha occ. eigenvalues -- -10.21139 -10.20813 -1.13241 -1.03789 -0.81944 Alpha occ. eigenvalues -- -0.78014 -0.65429 -0.61550 -0.56886 -0.53259 Alpha occ. eigenvalues -- -0.48449 -0.47371 -0.43006 -0.42394 -0.41814 Alpha occ. eigenvalues -- -0.39328 -0.38555 -0.29839 -0.25823 -0.24754 Alpha virt. eigenvalues -- -0.06203 0.02839 0.09496 0.10711 0.12006 Alpha virt. eigenvalues -- 0.13433 0.15663 0.17263 0.19751 0.27437 Alpha virt. eigenvalues -- 0.28616 0.34831 0.38097 0.42802 0.49814 Alpha virt. eigenvalues -- 0.50544 0.53449 0.55726 0.56509 0.57687 Alpha virt. eigenvalues -- 0.58984 0.60597 0.63680 0.64294 0.68725 Alpha virt. eigenvalues -- 0.69492 0.79055 0.79843 0.82187 0.83922 Alpha virt. eigenvalues -- 0.84659 0.89677 0.95027 0.96034 0.96233 Alpha virt. eigenvalues -- 0.99786 0.99888 1.06241 1.08167 1.09704 Alpha virt. eigenvalues -- 1.17985 1.23010 1.26872 1.34246 1.36178 Alpha virt. eigenvalues -- 1.37359 1.45166 1.51554 1.51850 1.54761 Alpha virt. eigenvalues -- 1.55701 1.60592 1.74365 1.76087 1.80919 Alpha virt. eigenvalues -- 1.86716 1.87875 1.91005 1.97005 2.01395 Alpha virt. eigenvalues -- 2.03868 2.06551 2.14909 2.18293 2.21182 Alpha virt. eigenvalues -- 2.22749 2.31411 2.33672 2.39105 2.42718 Alpha virt. eigenvalues -- 2.51543 2.57503 2.64089 2.65842 2.66696 Alpha virt. eigenvalues -- 2.76077 2.85750 2.95395 2.96588 3.06113 Alpha virt. eigenvalues -- 3.23138 3.84963 3.98226 4.08125 4.18563 Alpha virt. eigenvalues -- 4.21623 4.37612 4.58320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.029068 0.319828 -0.048900 -0.084470 0.269263 -0.039019 2 C 0.319828 4.817275 0.566709 -0.051361 -0.095380 0.373925 3 C -0.048900 0.566709 4.938924 0.470969 -0.040941 -0.042276 4 C -0.084470 -0.051361 0.470969 5.003418 0.530903 0.003550 5 C 0.269263 -0.095380 -0.040941 0.530903 5.001930 0.004447 6 H -0.039019 0.373925 -0.042276 0.003550 0.004447 0.535296 7 H 0.003291 -0.037551 0.363338 -0.030719 0.004191 -0.000107 8 H 0.003318 0.005406 -0.036129 0.366427 -0.033996 -0.000096 9 C -0.023818 0.001291 0.007901 -0.055049 0.279552 -0.000099 10 H 0.006953 -0.000830 0.000082 0.007404 -0.123803 0.000004 11 O 0.001267 -0.000116 0.000486 0.001406 -0.081466 0.000001 7 8 9 10 11 1 O 0.003291 0.003318 -0.023818 0.006953 0.001267 2 C -0.037551 0.005406 0.001291 -0.000830 -0.000116 3 C 0.363338 -0.036129 0.007901 0.000082 0.000486 4 C -0.030719 0.366427 -0.055049 0.007404 0.001406 5 C 0.004191 -0.033996 0.279552 -0.123803 -0.081466 6 H -0.000107 -0.000096 -0.000099 0.000004 0.000001 7 H 0.535896 -0.001563 -0.000112 0.000003 0.000001 8 H -0.001563 0.513794 -0.002231 0.000090 0.002090 9 C -0.000112 -0.002231 4.695147 0.342472 0.574240 10 H 0.000003 0.000090 0.342472 0.716952 -0.056852 11 O 0.000001 0.002090 0.574240 -0.056852 7.964448 Mulliken atomic charges: 1 1 O -0.436783 2 C 0.100804 3 C -0.180164 4 C -0.162478 5 C 0.285300 6 H 0.164375 7 H 0.163332 8 H 0.182890 9 C 0.180705 10 H 0.107525 11 O -0.405506 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.436783 2 C 0.265179 3 C -0.016832 4 C 0.020412 5 C 0.285300 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.288230 10 H 0.000000 11 O -0.405506 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.324944 2 C 0.116477 3 C -0.144739 4 C 0.107797 5 C -0.214701 6 H 0.074491 7 H 0.077071 8 H 0.096804 9 C 0.990445 10 H -0.071918 11 O -0.706784 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.324944 2 C 0.190968 3 C -0.067668 4 C 0.204601 5 C -0.214701 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.918527 10 H 0.000000 11 O -0.706784 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 690.4293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5877 Y= -0.0965 Z= 0.0002 Tot= 3.5890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5711 YY= -36.0919 ZZ= -40.2546 XY= 2.7764 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2652 YY= 3.2140 ZZ= -0.9487 XY= 2.7764 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.5179 YYY= 3.6152 ZZZ= -0.0004 XYY= 1.0259 XXY= -9.8057 XXZ= 0.0008 XZZ= -5.3211 YZZ= -2.1242 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -664.1376 YYYY= -183.7723 ZZZZ= -37.2658 XXXY= 5.6591 XXXZ= -0.0006 YYYX= -3.7551 YYYZ= 0.0002 ZZZX= 0.0003 ZZZY= 0.0001 XXYY= -121.9253 XXZZ= -114.7693 YYZZ= -40.6575 XXYZ= 0.0001 YYXZ= 0.0004 ZZXY= -3.2583 N-N= 2.703307971210D+02 E-N=-1.341919430981D+03 KE= 3.402551318638D+02 Exact polarizability: 85.040 0.789 56.223 0.000 0.000 22.277 Approx polarizability: 142.353 -4.649 97.918 0.001 -0.001 33.472 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000282751 -0.001212686 0.000017829 2 6 0.000355990 0.001140189 -0.000009110 3 6 0.000279424 -0.000560791 0.000000580 4 6 -0.000422677 -0.000148547 0.000007162 5 6 -0.000292512 0.000339338 -0.000005767 6 1 0.000078175 -0.000030404 -0.000001450 7 1 -0.000076513 0.000165597 0.000000149 8 1 0.000065713 0.000135576 0.000000550 9 6 0.000365484 0.001644758 -0.000032355 10 1 -0.000067773 -0.000465842 0.000010377 11 8 -0.000002562 -0.001007188 0.000012036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644758 RMS 0.000489618 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3307971210 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 270.3307971077 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) = -343.348069783 A.U. after 9 cycles Convg = 0.4827D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 54.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23777 -19.14326 -10.27844 -10.26381 -10.25153 Alpha occ. eigenvalues -- -10.21279 -10.20921 -1.13204 -1.03783 -0.82035 Alpha occ. eigenvalues -- -0.78002 -0.65414 -0.61594 -0.56998 -0.53201 Alpha occ. eigenvalues -- -0.48416 -0.47334 -0.43096 -0.42496 -0.41908 Alpha occ. eigenvalues -- -0.39289 -0.38541 -0.29932 -0.25800 -0.24785 Alpha virt. eigenvalues -- -0.06209 0.02801 0.09439 0.10534 0.12243 Alpha virt. eigenvalues -- 0.13666 0.15230 0.17147 0.19761 0.27382 Alpha virt. eigenvalues -- 0.28545 0.34807 0.38088 0.42753 0.49831 Alpha virt. eigenvalues -- 0.50541 0.53490 0.55575 0.56346 0.57726 Alpha virt. eigenvalues -- 0.58877 0.60619 0.63567 0.64325 0.68725 Alpha virt. eigenvalues -- 0.69451 0.79035 0.79933 0.81938 0.83724 Alpha virt. eigenvalues -- 0.84746 0.89576 0.94995 0.96127 0.96212 Alpha virt. eigenvalues -- 0.99753 1.00035 1.06264 1.08076 1.09648 Alpha virt. eigenvalues -- 1.17976 1.22905 1.26858 1.34240 1.36115 Alpha virt. eigenvalues -- 1.37332 1.45145 1.51562 1.51889 1.54752 Alpha virt. eigenvalues -- 1.55710 1.60607 1.74405 1.76062 1.80918 Alpha virt. eigenvalues -- 1.86676 1.87867 1.90939 1.96979 2.01384 Alpha virt. eigenvalues -- 2.03828 2.06531 2.14870 2.18238 2.21160 Alpha virt. eigenvalues -- 2.22697 2.31363 2.33662 2.39118 2.42732 Alpha virt. eigenvalues -- 2.51531 2.57461 2.64009 2.65837 2.66742 Alpha virt. eigenvalues -- 2.76005 2.85759 2.95339 2.96563 3.06109 Alpha virt. eigenvalues -- 3.23135 3.84952 3.98213 4.08129 4.18595 Alpha virt. eigenvalues -- 4.21581 4.37553 4.58278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.020606 0.321037 -0.048544 -0.084653 0.270570 -0.038247 2 C 0.321037 4.812059 0.566229 -0.051400 -0.094766 0.374880 3 C -0.048544 0.566229 4.943724 0.470562 -0.041434 -0.042529 4 C -0.084653 -0.051400 0.470562 5.010178 0.528924 0.003463 5 C 0.270570 -0.094766 -0.041434 0.528924 4.996683 0.004466 6 H -0.038247 0.374880 -0.042529 0.003463 0.004466 0.527654 7 H 0.003325 -0.037471 0.362689 -0.031987 0.004292 -0.000098 8 H 0.003370 0.005489 -0.037274 0.365621 -0.034222 -0.000096 9 C -0.023726 0.001375 0.007764 -0.055242 0.280499 -0.000096 10 H 0.006762 -0.000812 0.000086 0.007404 -0.120803 0.000003 11 O 0.001268 -0.000117 0.000490 0.001547 -0.081028 0.000001 7 8 9 10 11 1 O 0.003325 0.003370 -0.023726 0.006762 0.001268 2 C -0.037471 0.005489 0.001375 -0.000812 -0.000117 3 C 0.362689 -0.037274 0.007764 0.000086 0.000490 4 C -0.031987 0.365621 -0.055242 0.007404 0.001547 5 C 0.004292 -0.034222 0.280499 -0.120803 -0.081028 6 H -0.000098 -0.000096 -0.000096 0.000003 0.000001 7 H 0.544507 -0.001602 -0.000112 0.000003 0.000001 8 H -0.001602 0.524915 -0.002237 0.000093 0.002211 9 C -0.000112 -0.002237 4.693558 0.345707 0.572385 10 H 0.000003 0.000093 0.345707 0.700439 -0.056174 11 O 0.000001 0.002211 0.572385 -0.056174 7.969978 Mulliken atomic charges: 1 1 O -0.431768 2 C 0.103497 3 C -0.181763 4 C -0.164418 5 C 0.286816 6 H 0.170599 7 H 0.156452 8 H 0.173732 9 C 0.180124 10 H 0.117291 11 O -0.410562 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431768 2 C 0.274096 3 C -0.025312 4 C 0.009315 5 C 0.286816 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.297415 10 H 0.000000 11 O -0.410562 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.318891 2 C 0.118111 3 C -0.148373 4 C 0.105283 5 C -0.212185 6 H 0.079733 7 H 0.071635 8 H 0.090462 9 C 0.987458 10 H -0.062894 11 O -0.710338 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.318891 2 C 0.197844 3 C -0.076738 4 C 0.195745 5 C -0.212185 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.924564 10 H 0.000000 11 O -0.710338 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 690.4699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5839 Y= -0.3664 Z= -0.1068 Tot= 3.6041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5693 YY= -36.1466 ZZ= -40.2564 XY= 2.6904 XZ= -0.0145 YZ= -0.0077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2452 YY= 3.1775 ZZ= -0.9323 XY= 2.6904 XZ= -0.0145 YZ= -0.0077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6503 YYY= 2.5823 ZZZ= -0.1274 XYY= 0.8443 XXY= -10.7110 XXZ= -0.3118 XZZ= -5.3375 YZZ= -2.2600 YYZ= -0.1082 XYZ= -0.0149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -664.3980 YYYY= -184.3145 ZZZZ= -37.2697 XXXY= 4.9422 XXXZ= 0.0246 YYYX= -3.9951 YYYZ= -0.0377 ZZZX= -0.0264 ZZZY= -0.0096 XXYY= -121.8130 XXZZ= -114.7460 YYZZ= -40.7018 XXYZ= -0.0087 YYXZ= -0.0510 ZZXY= -3.3248 N-N= 2.703307971077D+02 E-N=-1.341907423079D+03 KE= 3.402537348769D+02 Exact polarizability: 84.923 0.818 56.181 0.006 -0.004 22.272 Approx polarizability: 142.039 -4.495 97.798 0.025 -0.014 33.464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000013858 0.000220662 0.000269002 2 6 0.000132013 0.000305191 0.000024459 3 6 0.000016543 -0.000349093 0.000317044 4 6 -0.000240857 -0.000217687 0.000192471 5 6 0.000089410 0.000012277 -0.000078087 6 1 0.000022000 -0.000103874 -0.000296256 7 1 0.000041629 0.000032712 -0.000276591 8 1 -0.000036204 0.000029577 -0.000266876 9 6 0.000148088 -0.000013089 -0.000479771 10 1 -0.000014930 0.000008917 -0.000082235 11 8 -0.000143833 0.000074408 0.000676839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676839 RMS 0.000220687 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. 113 basis functions, 212 primitive gaussians, 113 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3307971210 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 113 RedAO= T NBF= 113 NBsUse= 113 1.00D-06 NBFU= 113 The nuclear repulsion energy is now 270.3307971344 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) = -343.348070100 A.U. after 9 cycles Convg = 0.4501D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 113 NBasis= 113 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 113 NOA= 25 NOB= 25 NVA= 88 NVB= 88 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 54.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23777 -19.14326 -10.27844 -10.26381 -10.25153 Alpha occ. eigenvalues -- -10.21279 -10.20921 -1.13204 -1.03783 -0.82035 Alpha occ. eigenvalues -- -0.78002 -0.65414 -0.61594 -0.56998 -0.53201 Alpha occ. eigenvalues -- -0.48416 -0.47334 -0.43096 -0.42496 -0.41908 Alpha occ. eigenvalues -- -0.39289 -0.38541 -0.29932 -0.25800 -0.24785 Alpha virt. eigenvalues -- -0.06209 0.02801 0.09439 0.10534 0.12243 Alpha virt. eigenvalues -- 0.13666 0.15230 0.17147 0.19761 0.27382 Alpha virt. eigenvalues -- 0.28545 0.34807 0.38088 0.42753 0.49832 Alpha virt. eigenvalues -- 0.50541 0.53490 0.55575 0.56346 0.57726 Alpha virt. eigenvalues -- 0.58877 0.60619 0.63567 0.64325 0.68725 Alpha virt. eigenvalues -- 0.69451 0.79035 0.79933 0.81938 0.83724 Alpha virt. eigenvalues -- 0.84746 0.89576 0.94995 0.96126 0.96213 Alpha virt. eigenvalues -- 0.99754 1.00034 1.06264 1.08076 1.09648 Alpha virt. eigenvalues -- 1.17976 1.22905 1.26858 1.34240 1.36115 Alpha virt. eigenvalues -- 1.37332 1.45145 1.51562 1.51889 1.54752 Alpha virt. eigenvalues -- 1.55710 1.60607 1.74405 1.76062 1.80918 Alpha virt. eigenvalues -- 1.86676 1.87867 1.90939 1.96979 2.01385 Alpha virt. eigenvalues -- 2.03828 2.06531 2.14870 2.18238 2.21160 Alpha virt. eigenvalues -- 2.22697 2.31363 2.33662 2.39118 2.42732 Alpha virt. eigenvalues -- 2.51531 2.57461 2.64009 2.65837 2.66742 Alpha virt. eigenvalues -- 2.76005 2.85759 2.95339 2.96563 3.06109 Alpha virt. eigenvalues -- 3.23135 3.84952 3.98213 4.08129 4.18595 Alpha virt. eigenvalues -- 4.21581 4.37553 4.58278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.020608 0.321037 -0.048544 -0.084654 0.270570 -0.038247 2 C 0.321037 4.812058 0.566229 -0.051400 -0.094766 0.374880 3 C -0.048544 0.566229 4.943724 0.470563 -0.041434 -0.042529 4 C -0.084654 -0.051400 0.470563 5.010180 0.528924 0.003462 5 C 0.270570 -0.094766 -0.041434 0.528924 4.996682 0.004466 6 H -0.038247 0.374880 -0.042529 0.003462 0.004466 0.527654 7 H 0.003325 -0.037471 0.362689 -0.031987 0.004292 -0.000098 8 H 0.003370 0.005489 -0.037274 0.365620 -0.034221 -0.000096 9 C -0.023726 0.001375 0.007764 -0.055242 0.280500 -0.000096 10 H 0.006762 -0.000812 0.000086 0.007405 -0.120803 0.000003 11 O 0.001268 -0.000117 0.000490 0.001547 -0.081027 0.000001 7 8 9 10 11 1 O 0.003325 0.003370 -0.023726 0.006762 0.001268 2 C -0.037471 0.005489 0.001375 -0.000812 -0.000117 3 C 0.362689 -0.037274 0.007764 0.000086 0.000490 4 C -0.031987 0.365620 -0.055242 0.007405 0.001547 5 C 0.004292 -0.034221 0.280500 -0.120803 -0.081027 6 H -0.000098 -0.000096 -0.000096 0.000003 0.000001 7 H 0.544507 -0.001602 -0.000112 0.000003 0.000001 8 H -0.001602 0.524915 -0.002237 0.000093 0.002211 9 C -0.000112 -0.002237 4.693552 0.345707 0.572385 10 H 0.000003 0.000093 0.345707 0.700443 -0.056174 11 O 0.000001 0.002211 0.572385 -0.056174 7.969980 Mulliken atomic charges: 1 1 O -0.431769 2 C 0.103497 3 C -0.181763 4 C -0.164419 5 C 0.286817 6 H 0.170600 7 H 0.156452 8 H 0.173733 9 C 0.180130 10 H 0.117288 11 O -0.410564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431769 2 C 0.274097 3 C -0.025312 4 C 0.009314 5 C 0.286817 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.297418 10 H 0.000000 11 O -0.410564 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.318892 2 C 0.118111 3 C -0.148373 4 C 0.105282 5 C -0.212184 6 H 0.079733 7 H 0.071635 8 H 0.090462 9 C 0.987462 10 H -0.062896 11 O -0.710340 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.318892 2 C 0.197844 3 C -0.076738 4 C 0.195744 5 C -0.212184 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.924566 10 H 0.000000 11 O -0.710340 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 690.4699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5839 Y= -0.3664 Z= 0.1072 Tot= 3.6041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5693 YY= -36.1466 ZZ= -40.2564 XY= 2.6904 XZ= 0.0140 YZ= 0.0076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2452 YY= 3.1775 ZZ= -0.9323 XY= 2.6904 XZ= 0.0140 YZ= 0.0076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6504 YYY= 2.5823 ZZZ= 0.1266 XYY= 0.8443 XXY= -10.7110 XXZ= 0.3135 XZZ= -5.3375 YZZ= -2.2600 YYZ= 0.1079 XYZ= 0.0145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -664.3981 YYYY= -184.3146 ZZZZ= -37.2697 XXXY= 4.9422 XXXZ= -0.0258 YYYX= -3.9952 YYYZ= 0.0381 ZZZX= 0.0270 ZZZY= 0.0099 XXYY= -121.8130 XXZZ= -114.7460 YYZZ= -40.7018 XXYZ= 0.0090 YYXZ= 0.0518 ZZXY= -3.3248 N-N= 2.703307971344D+02 E-N=-1.341907422336D+03 KE= 3.402537342149D+02 Exact polarizability: 84.923 0.818 56.181 -0.006 0.004 22.272 Approx polarizability: 142.039 -4.495 97.798 -0.023 0.011 33.464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000013885 0.000220642 -0.000233163 2 6 0.000132109 0.000305237 -0.000042807 3 6 0.000016567 -0.000349139 -0.000315861 4 6 -0.000240897 -0.000217726 -0.000178197 5 6 0.000089357 0.000012325 0.000066442 6 1 0.000021983 -0.000103882 0.000293378 7 1 0.000041619 0.000032715 0.000276882 8 1 -0.000036205 0.000029580 0.000268005 9 6 0.000147987 -0.000013002 0.000415046 10 1 -0.000014907 0.000008928 0.000103142 11 8 -0.000143728 0.000074322 -0.000652867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652867 RMS 0.000212908 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= 7.6376235631D-04 Isotropic polarizability= 54.46 Bohr**3. 1 2 3 1 0.849307D+02 2 0.818217D+00 0.561821D+02 3 0.403646D-03 -0.245673D-03 0.222725D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.9911394909D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 3.0950017360D-03 Max difference in off-diagonal hyperpolarizabilities= 2.4861161659D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.335555D+03 K= 2 block: 1 2 1 -0.619428D+02 2 0.157665D+02 -0.207356D+02 K= 3 block: 1 2 3 1 0.102422D-01 2 -0.115406D-02 -0.199773D-02 3 0.313674D+01 -0.217792D+01 0.322696D-02 Full mass-weighted force constant matrix: Low frequencies --- -9.6892 -0.0010 -0.0008 -0.0007 5.3523 6.7063 Low frequencies --- 160.3080 204.4011 254.3206 Diagonal vibrational polarizability: 10.3212836 4.5219380 10.7319968 Diagonal vibrational hyperpolarizability: 130.5446570 10.0685396 0.0032015 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 -- 160.3068 204.4010 254.3202 Red. masses -- 5.0950 5.7001 2.4901 Frc consts -- 0.0771 0.1403 0.0949 IR Inten -- 2.6888 6.4669 11.4049 Raman Activ -- 1.3568 0.2811 1.6621 Depolar (P) -- 0.7500 0.4221 0.7500 Depolar (U) -- 0.8571 0.5937 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.04 -0.14 0.12 0.00 0.00 0.00 0.13 2 6 0.00 0.00 0.23 -0.05 -0.11 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 0.11 0.18 -0.09 0.00 0.00 0.00 -0.13 4 6 0.00 0.00 -0.23 0.22 0.15 0.00 0.00 0.00 0.06 5 6 0.00 0.00 -0.29 0.01 0.26 0.00 0.00 0.00 0.17 6 1 0.00 0.00 0.49 -0.17 -0.25 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.25 0.30 -0.23 0.00 0.00 0.00 -0.30 8 1 0.00 0.00 -0.37 0.42 0.25 0.00 0.00 0.00 0.01 9 6 0.00 0.00 -0.17 0.05 0.03 0.00 0.00 0.00 -0.23 10 1 0.00 0.00 -0.47 0.40 -0.03 0.00 0.00 0.00 -0.88 11 8 0.00 0.00 0.32 -0.23 -0.29 0.00 0.00 0.00 0.07 4 5 6 A A A Frequencies -- 497.0282 609.1659 643.5929 Red. masses -- 9.0524 2.9446 5.6181 Frc consts -- 1.3176 0.6438 1.3711 IR Inten -- 1.0039 9.4867 1.3751 Raman Activ -- 6.5114 0.6085 1.3511 Depolar (P) -- 0.3672 0.7500 0.7500 Depolar (U) -- 0.5372 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.28 -0.07 0.00 0.00 0.00 0.11 0.00 0.00 0.32 2 6 0.28 0.07 0.00 0.00 0.00 -0.22 0.00 0.00 -0.15 3 6 0.17 0.04 0.00 0.00 0.00 0.27 0.00 0.00 -0.02 4 6 0.11 -0.16 0.00 0.00 0.00 -0.19 0.00 0.00 0.21 5 6 0.01 -0.13 0.00 0.00 0.00 0.07 0.00 0.00 -0.46 6 1 0.34 0.13 0.00 0.00 0.00 -0.66 0.00 0.00 -0.42 7 1 0.06 0.17 0.00 0.00 0.00 0.34 0.00 0.00 -0.13 8 1 0.09 -0.17 0.00 0.00 0.00 -0.52 0.00 0.00 0.56 9 6 -0.32 0.17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 10 1 -0.38 0.19 0.00 0.00 0.00 -0.10 0.00 0.00 0.34 11 8 -0.47 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.03 7 8 9 A A A Frequencies -- 758.3041 774.3107 843.0153 Red. masses -- 5.0779 1.2641 1.2768 Frc consts -- 1.7204 0.4465 0.5346 IR Inten -- 72.7269 44.9904 8.3263 Raman Activ -- 3.1386 0.8068 0.6632 Depolar (P) -- 0.5927 0.7500 0.7500 Depolar (U) -- 0.7442 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.23 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 2 6 0.06 0.02 0.00 0.00 0.00 0.14 0.00 0.00 -0.09 3 6 0.17 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.08 4 6 0.10 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.10 5 6 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 6 1 -0.11 -0.19 0.00 0.00 0.00 -0.74 0.00 0.00 0.53 7 1 0.14 0.04 0.00 0.00 0.00 -0.62 0.00 0.00 -0.56 8 1 0.40 0.12 0.00 0.00 0.00 -0.20 0.00 0.00 -0.62 9 6 -0.28 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.57 -0.30 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 11 8 0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 899.7660 901.0610 966.8653 Red. masses -- 6.2458 1.3282 3.2434 Frc consts -- 2.9792 0.6354 1.7864 IR Inten -- 7.4972 1.5885 7.5958 Raman Activ -- 6.2630 1.7343 7.2801 Depolar (P) -- 0.7480 0.7500 0.1550 Depolar (U) -- 0.8558 0.8571 0.2684 Atom AN X Y Z X Y Z X Y Z 1 8 0.17 0.18 0.00 0.00 0.00 0.00 -0.08 0.25 0.00 2 6 0.30 -0.24 0.00 0.00 0.00 0.04 0.05 -0.02 0.00 3 6 -0.28 -0.30 0.00 0.00 0.00 -0.11 0.03 0.00 0.00 4 6 -0.20 0.15 0.00 0.00 0.00 0.12 -0.02 -0.27 0.00 5 6 -0.01 0.12 0.00 0.00 0.00 -0.02 0.00 -0.08 0.00 6 1 0.30 -0.26 0.00 0.00 0.00 -0.23 -0.29 -0.43 0.00 7 1 -0.47 -0.09 0.00 0.00 0.00 0.61 -0.30 0.39 0.00 8 1 0.19 0.35 0.00 0.00 0.00 -0.73 -0.29 -0.42 0.00 9 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.10 0.11 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.08 0.21 0.09 0.00 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 13 14 15 A A A Frequencies -- 1017.4473 1044.7013 1124.4217 Red. masses -- 1.7267 1.2930 2.4905 Frc consts -- 1.0532 0.8314 1.8553 IR Inten -- 0.2429 35.4712 21.1178 Raman Activ -- 7.5737 1.6678 13.3053 Depolar (P) -- 0.7500 0.2269 0.3550 Depolar (U) -- 0.8571 0.3699 0.5239 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 -0.02 -0.05 0.00 0.14 0.12 0.00 2 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.19 0.09 0.00 3 6 0.00 0.00 0.00 -0.08 0.02 0.00 -0.10 -0.10 0.00 4 6 0.00 0.00 -0.02 0.10 -0.06 0.00 0.05 -0.12 0.00 5 6 0.00 0.00 0.09 -0.04 0.01 0.00 -0.04 -0.05 0.00 6 1 0.00 0.00 -0.03 0.04 0.07 0.00 0.06 0.42 0.00 7 1 0.00 0.00 -0.04 -0.48 0.48 0.00 0.32 -0.63 0.00 8 1 0.00 0.00 0.08 0.68 0.22 0.00 0.43 0.05 0.00 9 6 0.00 0.00 -0.23 0.02 0.01 0.00 0.04 0.04 0.00 10 1 0.00 0.00 0.96 0.07 0.00 0.00 0.08 0.03 0.00 11 8 0.00 0.00 0.06 0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1192.1751 1239.0487 1278.7028 Red. masses -- 1.9941 4.1587 1.9100 Frc consts -- 1.6698 3.7617 1.8400 IR Inten -- 12.9390 2.5639 28.5303 Raman Activ -- 4.8431 2.6275 4.7489 Depolar (P) -- 0.1288 0.3956 0.4732 Depolar (U) -- 0.2282 0.5669 0.6424 Atom AN X Y Z X Y Z X Y Z 1 8 0.15 0.01 0.00 -0.21 0.08 0.00 0.01 0.04 0.00 2 6 -0.16 -0.08 0.00 0.10 0.08 0.00 -0.09 -0.06 0.00 3 6 -0.04 0.08 0.00 -0.12 0.01 0.00 -0.09 -0.05 0.00 4 6 0.03 0.09 0.00 0.03 0.08 0.00 0.19 0.01 0.00 5 6 0.09 -0.07 0.00 0.33 -0.26 0.00 0.11 0.06 0.00 6 1 -0.63 -0.66 0.00 0.06 0.05 0.00 0.29 0.42 0.00 7 1 -0.11 0.17 0.00 0.15 -0.31 0.00 -0.35 0.23 0.00 8 1 0.04 0.10 0.00 0.44 0.28 0.00 -0.56 -0.36 0.00 9 6 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.05 -0.06 0.00 10 1 -0.19 0.02 0.00 -0.57 0.10 0.00 -0.21 -0.03 0.00 11 8 -0.02 0.01 0.00 -0.04 -0.02 0.00 -0.01 0.01 0.00 19 20 21 A A A Frequencies -- 1415.0256 1460.0020 1509.2582 Red. masses -- 1.7744 1.9281 4.3796 Frc consts -- 2.0933 2.4215 5.8778 IR Inten -- 13.5595 2.5727 118.8018 Raman Activ -- 29.0537 7.8415 155.4188 Depolar (P) -- 0.4003 0.7481 0.3146 Depolar (U) -- 0.5717 0.8559 0.4786 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.01 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 2 6 -0.09 -0.01 0.00 0.10 0.02 0.00 0.01 0.34 0.00 3 6 0.15 -0.09 0.00 -0.13 0.07 0.00 0.00 -0.26 0.00 4 6 -0.12 0.01 0.00 0.10 -0.06 0.00 -0.06 -0.10 0.00 5 6 0.00 0.00 0.00 -0.10 0.10 0.00 0.20 0.22 0.00 6 1 0.12 0.27 0.00 -0.14 -0.28 0.00 -0.67 -0.41 0.00 7 1 -0.19 0.32 0.00 0.19 -0.31 0.00 -0.27 -0.01 0.00 8 1 0.10 0.13 0.00 -0.11 -0.17 0.00 0.01 -0.09 0.00 9 6 0.06 0.07 0.00 0.05 0.06 0.00 -0.09 -0.05 0.00 10 1 -0.79 0.24 0.00 -0.77 0.23 0.00 0.04 -0.08 0.00 11 8 0.02 -0.07 0.00 0.04 -0.08 0.00 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 1624.9888 1785.5993 2945.5279 Red. masses -- 5.9416 9.2330 1.0846 Frc consts -- 9.2439 17.3444 5.5443 IR Inten -- 53.9690 248.2582 110.9602 Raman Activ -- 18.4536 92.1284 134.8557 Depolar (P) -- 0.3644 0.3493 0.3291 Depolar (U) -- 0.5341 0.5178 0.4952 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 2 6 0.06 0.23 0.00 0.02 0.02 0.00 0.00 0.00 0.00 3 6 0.02 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.21 0.29 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 5 6 -0.29 -0.30 0.00 -0.03 0.08 0.00 0.00 0.00 0.00 6 1 -0.29 -0.14 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 -0.36 0.13 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 8 1 -0.54 -0.02 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 9 6 0.11 0.06 0.00 0.54 -0.41 0.00 0.02 0.08 0.00 10 1 0.07 0.07 0.00 -0.54 -0.16 0.00 -0.20 -0.98 0.00 11 8 -0.01 -0.01 0.00 -0.34 0.29 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3272.9088 3289.6375 3302.0750 Red. masses -- 1.0907 1.0974 1.1051 Frc consts -- 6.8836 6.9969 7.0993 IR Inten -- 1.4184 0.0709 0.6639 Raman Activ -- 91.3167 35.6230 152.1203 Depolar (P) -- 0.6851 0.3001 0.1413 Depolar (U) -- 0.8131 0.4616 0.2477 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.06 0.06 0.00 3 6 -0.06 -0.05 0.00 -0.02 -0.01 0.00 -0.03 -0.03 0.00 4 6 -0.01 0.03 0.00 0.04 -0.08 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.22 0.00 -0.25 0.20 0.00 0.68 -0.56 0.00 7 1 0.66 0.57 0.00 0.17 0.14 0.00 0.32 0.27 0.00 8 1 0.14 -0.30 0.00 -0.40 0.83 0.00 -0.09 0.18 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 0.00 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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: 96.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 220.53936 884.739231105.27860 X 0.99984 0.01790 0.00000 Y -0.01790 0.99984 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39274 0.09790 0.07836 Rotational constants (GHZ): 8.18331 2.03986 1.63284 Zero-point vibrational energy 209428.2 (Joules/Mol) 50.05454 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.65 294.09 365.91 715.11 876.45 (Kelvin) 925.99 1091.03 1114.06 1212.91 1294.56 1296.42 1391.10 1463.88 1503.09 1617.79 1715.27 1782.71 1839.77 2035.90 2100.61 2171.48 2337.99 2569.08 4237.95 4708.98 4733.05 4750.94 Zero-point correction= 0.079767 (Hartree/Particle) Thermal correction to Energy= 0.085326 Thermal correction to Enthalpy= 0.086270 Thermal correction to Gibbs Free Energy= 0.050302 Sum of electronic and zero-point Energies= -343.268263 Sum of electronic and thermal Energies= -343.262704 Sum of electronic and thermal Enthalpies= -343.261760 Sum of electronic and thermal Free Energies= -343.297729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.543 19.897 75.702 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.597 Rotational 0.889 2.981 26.869 Vibrational 51.765 13.935 9.236 Vibration 1 0.622 1.891 2.546 Vibration 2 0.640 1.834 2.093 Vibration 3 0.665 1.755 1.700 Vibration 4 0.853 1.257 0.666 Vibration 5 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.729311D-23 -23.137087 -53.275113 Total V=0 0.357355D+14 13.553100 31.207166 Vib (Bot) 0.118624D-35 -35.925826 -82.722271 Vib (Bot) 1 0.126100D+01 0.100714 0.231903 Vib (Bot) 2 0.973853D+00 -0.011506 -0.026495 Vib (Bot) 3 0.765843D+00 -0.115860 -0.266778 Vib (Bot) 4 0.331543D+00 -0.479460 -1.103998 Vib (Bot) 5 0.242808D+00 -0.614737 -1.415484 Vib (V=0) 0.581248D+01 0.764362 1.760007 Vib (V=0) 1 0.185651D+01 0.268697 0.618697 Vib (V=0) 2 0.159471D+01 0.202682 0.466692 Vib (V=0) 3 0.141461D+01 0.150637 0.346856 Vib (V=0) 4 0.109993D+01 0.041367 0.095250 Vib (V=0) 5 0.105584D+01 0.023597 0.054335 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369833D+08 7.568005 17.425976 Rotational 0.166239D+06 5.220733 12.021182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000205241 0.000017949 0.000081144 2 6 0.000220993 -0.000009150 0.000249634 3 6 -0.000323418 0.000000546 -0.000133357 4 6 -0.000095175 0.000007136 -0.000311132 5 6 -0.000026288 -0.000005831 0.000086212 6 1 -0.000102649 -0.000001454 -0.000024630 7 1 0.000011740 0.000000145 0.000050798 8 1 0.000041314 0.000000572 -0.000020104 9 6 -0.000074169 -0.000032383 0.000129327 10 1 0.000015082 0.000010458 -0.000009344 11 8 0.000127328 0.000012011 -0.000098549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323418 RMS 0.000118381 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000205( 1) 0.000018( 12) 0.000081( 23) 2 C 0.000221( 2) -0.000009( 13) 0.000250( 24) 3 C -0.000323( 3) 0.000001( 14) -0.000133( 25) 4 C -0.000095( 4) 0.000007( 15) -0.000311( 26) 5 C -0.000026( 5) -0.000006( 16) 0.000086( 27) 6 H -0.000103( 6) -0.000001( 17) -0.000025( 28) 7 H 0.000012( 7) 0.000000( 18) 0.000051( 29) 8 H 0.000041( 8) 0.000001( 19) -0.000020( 30) 9 C -0.000074( 9) -0.000032( 20) 0.000129( 31) 10 H 0.000015( 10) 0.000010( 21) -0.000009( 32) 11 O 0.000127( 11) 0.000012( 22) -0.000099( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000323418 RMS 0.000118381 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 --- 0.00496 0.00864 0.00979 0.02436 0.04494 Eigenvalues --- 0.05019 0.06053 0.07026 0.07686 0.09701 Eigenvalues --- 0.16874 0.19899 0.20522 0.22000 0.22443 Eigenvalues --- 0.26657 0.29145 0.38423 0.57840 0.70870 Eigenvalues --- 0.76521 0.82130 0.92486 1.10289 1.27070 Eigenvalues --- 1.35214 1.64369 Angle between quadratic step and forces= 67.95 degrees. Linear search not attempted -- first point. TrRot= -0.000030 0.000001 0.000180 -0.000001 -0.000013 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.41789 0.00021 0.00000 -0.00014 -0.00017 -2.41806 Y1 -0.00048 0.00002 0.00000 0.00010 0.00010 -0.00038 Z1 0.19935 0.00008 0.00000 0.00064 0.00079 0.20013 X2 -2.42640 0.00022 0.00000 0.00005 -0.00002 -2.42642 Y2 -0.00047 -0.00001 0.00000 -0.00002 -0.00002 -0.00048 Z2 2.75415 0.00025 0.00000 0.00092 0.00107 2.75522 X3 -0.01376 -0.00032 0.00000 -0.00010 -0.00018 -0.01394 Y3 -0.00015 0.00000 0.00000 0.00000 0.00001 -0.00015 Z3 3.68825 -0.00013 0.00000 -0.00026 -0.00008 3.68818 X4 1.60960 -0.00010 0.00000 -0.00039 -0.00044 1.60917 Y4 0.00017 0.00001 0.00000 0.00002 0.00002 0.00019 Z4 1.54689 -0.00031 0.00000 -0.00106 -0.00086 1.54604 X5 0.07230 -0.00003 0.00000 -0.00078 -0.00080 0.07150 Y5 0.00010 -0.00001 0.00000 -0.00007 -0.00007 0.00004 Z5 -0.54442 0.00009 0.00000 -0.00011 0.00007 -0.54436 X6 -4.26531 -0.00010 0.00000 -0.00059 -0.00067 -4.26598 Y6 -0.00077 0.00000 0.00000 -0.00004 -0.00003 -0.00080 Z6 3.63873 -0.00002 0.00000 0.00004 0.00016 3.63889 X7 0.52308 0.00001 0.00000 0.00077 0.00066 0.52374 Y7 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00014 Z7 5.65901 0.00005 0.00000 -0.00034 -0.00015 5.65886 X8 3.65127 0.00004 0.00000 -0.00030 -0.00035 3.65092 Y8 0.00050 0.00000 0.00000 0.00001 0.00000 0.00051 Z8 1.51068 -0.00002 0.00000 -0.00174 -0.00151 1.50917 X9 0.58142 -0.00007 0.00000 0.00022 0.00023 0.58164 Y9 0.00037 -0.00003 0.00000 -0.00015 -0.00015 0.00023 Z9 -3.24695 0.00013 0.00000 0.00010 0.00028 -3.24667 X10 -1.13661 0.00002 0.00000 0.00098 0.00101 -1.13560 Y10 -0.00006 0.00001 0.00000 0.00006 0.00006 0.00001 Z10 -4.45079 -0.00001 0.00000 -0.00092 -0.00076 -4.45155 X11 2.70396 0.00013 0.00000 0.00070 0.00073 2.70469 Y11 0.00052 0.00001 0.00000 0.00008 0.00007 0.00059 Z11 -4.14249 -0.00010 0.00000 0.00077 0.00098 -4.14151 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001511 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-4.102166D-07 Optimization completed. -- Stationary point found. 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JOSH BILLINGS Job cpu time: 0 days 0 hours 29 minutes 48.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 18:55:13 2010.