Entering Gaussian System, Link 0=g03 Input=a0022.gjf Output=a0022.log Initial command: l1.exe .\gxx.inp a0022.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 12-Jan-2011 ********************************************* %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; ------------- Vinyl acetate ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.47102 0.00068 -0.72485 C -0.50322 0.00152 0.64169 O 0.46942 0.0005 1.35682 C -1.93338 0.00264 1.13308 H -2.09274 -0.8815 1.75868 H -2.65111 0.0081 0.31205 H -2.08839 0.88135 1.76726 C 0.70186 -0.00159 -1.46715 C 1.97014 -0.0037 -1.06157 H 0.42534 -0.00146 -2.51639 H 2.73797 -0.00532 -1.82883 H 2.2693 -0.00387 -0.02485 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 -0.471023 0.000681 -0.724846 2 6 0 -0.503216 0.001520 0.641691 3 8 0 0.469419 0.000500 1.356816 4 6 0 -1.933375 0.002645 1.133077 5 1 0 -2.092735 -0.881503 1.758677 6 1 0 -2.651115 0.008097 0.312050 7 1 0 -2.088387 0.881354 1.767264 8 6 0 0.701861 -0.001592 -1.467149 9 6 0 1.970142 -0.003698 -1.061566 10 1 0 0.425336 -0.001458 -2.516391 11 1 0 2.737973 -0.005316 -1.828830 12 1 0 2.269296 -0.003870 -0.024852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.366917 0.000000 3 O 2.284240 1.207238 0.000000 4 C 2.364393 1.512222 2.413190 0.000000 5 H 3.094525 2.134001 2.739353 1.094755 0.000000 6 H 2.414126 2.173056 3.290794 1.090534 1.787710 7 H 3.098719 2.133960 2.736192 1.094692 1.762883 8 C 1.388048 2.428874 2.833516 3.702116 4.357748 9 C 2.464282 3.003100 2.846183 4.478163 5.023075 10 H 2.003272 3.291763 3.873459 4.345360 5.038985 11 H 3.393594 4.075394 3.910846 5.531226 6.080597 12 H 2.828315 2.851515 2.269049 4.359277 4.793593 6 7 8 9 10 6 H 0.000000 7 H 1.787984 0.000000 8 C 3.795799 4.361938 0.000000 9 C 4.821096 5.025659 1.331555 0.000000 10 H 4.179081 5.044587 1.085070 2.122015 0.000000 11 H 5.798777 6.083735 2.067990 1.085479 2.412685 12 H 4.931946 4.794237 2.130042 1.079013 3.099672 11 12 11 H 0.000000 12 H 1.863866 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 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 0.087990 -0.859955 -0.000438 2 6 0 -0.794453 0.183959 -0.000521 3 8 0 -0.485742 1.351059 -0.000412 4 6 0 -2.216405 -0.330693 0.000499 5 1 0 -2.731804 0.056847 0.885183 6 1 0 -2.260194 -1.420336 -0.004434 7 1 0 -2.736195 0.065517 -0.877674 8 6 0 1.467033 -0.702106 -0.000100 9 6 0 2.200170 0.409446 0.000544 10 1 0 1.910005 -1.692637 -0.000416 11 1 0 3.279462 0.293725 0.000747 12 1 0 1.782680 1.404418 0.000861 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5440829 2.6063873 2.0221820 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.166276098955 -1.625080344076 -0.000827123861 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 0.166276098955 -1.625080344076 -0.000827123861 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 0.166276098955 -1.625080344076 -0.000827123861 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.166276098955 -1.625080344076 -0.000827123861 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.501298607795 0.347632052542 -0.000985199196 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 -1.501298607795 0.347632052542 -0.000985199196 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 -1.501298607795 0.347632052542 -0.000985199196 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.501298607795 0.347632052542 -0.000985199196 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -0.917918834892 2.553131168694 -0.000777928897 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 O3 Shell 10 SP 3 bf 32 - 35 -0.917918834892 2.553131168694 -0.000777928897 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 O3 Shell 11 SP 1 bf 36 - 39 -0.917918834892 2.553131168694 -0.000777928897 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -0.917918834892 2.553131168694 -0.000777928897 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.188399216186 -0.624918697818 0.000942271387 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 -4.188399216186 -0.624918697818 0.000942271387 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 -4.188399216186 -0.624918697818 0.000942271387 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.188399216186 -0.624918697818 0.000942271387 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.162361740931 0.107425723023 1.672752679192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.162361740931 0.107425723023 1.672752679192 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.271146738978 -2.684046843049 -0.008379127522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.271146738978 -2.684046843049 -0.008379127522 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -5.170659217365 0.123809664378 -1.658563553243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -5.170659217365 0.123809664378 -1.658563553243 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 2.772289930030 -1.326787751378 -0.000188058951 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 2.772289930030 -1.326787751378 -0.000188058951 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 2.772289930030 -1.326787751378 -0.000188058951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 2.772289930030 -1.326787751378 -0.000188058951 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 4.157718210210 0.773740842640 0.001027381996 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 4.157718210210 0.773740842640 0.001027381996 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 4.157718210210 0.773740842640 0.001027381996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 4.157718210210 0.773740842640 0.001027381996 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.609385808313 -3.198620014560 -0.000786534789 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 3.609385808313 -3.198620014560 -0.000786534789 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 6.197285423257 0.555060051825 0.001411759201 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 6.197285423257 0.555060051825 0.001411759201 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.368776455647 2.653966145526 0.001626827814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 3.368776455647 2.653966145526 0.001626827814 0.1612777588D+00 0.1000000000D+01 There are 102 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5364690437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 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) 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) 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) = -306.465119418 A.U. after 14 cycles Convg = 0.7890D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 203 with in-core refinement. Isotropic polarizability for W= 0.000000 46.46 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20899 -19.14323 -10.32693 -10.25029 -10.20084 Alpha occ. eigenvalues -- -10.18039 -1.11099 -1.02845 -0.78673 -0.73906 Alpha occ. eigenvalues -- -0.65636 -0.53279 -0.49826 -0.48254 -0.47608 Alpha occ. eigenvalues -- -0.44022 -0.41562 -0.40986 -0.39236 -0.36571 Alpha occ. eigenvalues -- -0.34531 -0.27445 -0.25115 Alpha virt. eigenvalues -- -0.01220 0.04767 0.10566 0.11847 0.13408 Alpha virt. eigenvalues -- 0.16378 0.16676 0.16980 0.20984 0.26187 Alpha virt. eigenvalues -- 0.28172 0.35610 0.37094 0.48561 0.50400 Alpha virt. eigenvalues -- 0.51408 0.54528 0.56061 0.60448 0.62409 Alpha virt. eigenvalues -- 0.63067 0.64607 0.66192 0.69527 0.75771 Alpha virt. eigenvalues -- 0.82920 0.84698 0.86142 0.86529 0.90691 Alpha virt. eigenvalues -- 0.91332 0.95024 0.97685 0.99085 1.05507 Alpha virt. eigenvalues -- 1.06798 1.08364 1.13968 1.27847 1.30320 Alpha virt. eigenvalues -- 1.31060 1.38381 1.38509 1.47874 1.51914 Alpha virt. eigenvalues -- 1.58653 1.66557 1.70918 1.77156 1.78703 Alpha virt. eigenvalues -- 1.78836 1.79956 1.88612 1.94334 1.96031 Alpha virt. eigenvalues -- 1.97701 2.04289 2.18417 2.18804 2.20701 Alpha virt. eigenvalues -- 2.22368 2.25128 2.35572 2.39240 2.47842 Alpha virt. eigenvalues -- 2.58833 2.60568 2.66667 2.72685 2.82745 Alpha virt. eigenvalues -- 2.96216 3.01857 3.23240 4.00201 4.10001 Alpha virt. eigenvalues -- 4.12976 4.20379 4.33276 4.50389 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20899 -19.14323 -10.32693 -10.25029 -10.20084 1 1 O 1S 0.99262 0.00010 -0.00002 0.00000 -0.00003 2 2S 0.02554 0.00011 0.00039 0.00043 -0.00019 3 2PX 0.00036 -0.00009 0.00009 0.00009 0.00006 4 2PY 0.00080 -0.00001 0.00008 -0.00002 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01479 -0.00072 -0.00099 -0.00147 0.00043 7 3PX -0.00006 0.00076 0.00017 -0.00235 -0.00021 8 3PY 0.00034 0.00008 -0.00208 -0.00029 0.00034 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00857 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0.00314 -0.00045 0.00036 0.00000 96 97 98 99 100 96 4YZ 0.00050 97 10 H 1S 0.00000 0.21851 98 2S 0.00000 0.10660 0.13666 99 11 H 1S 0.00000 -0.00002 -0.00093 0.21342 100 2S 0.00000 -0.00093 -0.00381 0.10587 0.13606 101 12 H 1S 0.00000 0.00000 0.00037 -0.00046 -0.00809 102 2S 0.00000 0.00030 0.00335 -0.00568 -0.01731 101 102 101 12 H 1S 0.20908 102 2S 0.08621 0.10124 Gross orbital populations: 1 1 1 O 1S 1.99218 2 2S 0.90215 3 2PX 0.86050 4 2PY 1.02384 5 2PZ 1.04736 6 3S 0.96112 7 3PX 0.40042 8 3PY 0.57218 9 3PZ 0.67278 10 4XX 0.01471 11 4YY -0.00401 12 4ZZ -0.01233 13 4XY 0.00905 14 4XZ 0.00483 15 4YZ 0.00361 16 2 C 1S 1.99202 17 2S 0.73432 18 2PX 0.70675 19 2PY 0.70765 20 2PZ 0.50641 21 3S 0.29483 22 3PX 0.10042 23 3PY 0.00227 24 3PZ 0.27249 25 4XX 0.00148 26 4YY 0.02016 27 4ZZ -0.02912 28 4XY 0.05177 29 4XZ 0.00778 30 4YZ 0.02409 31 3 O 1S 1.99249 32 2S 0.90496 33 2PX 1.10420 34 2PY 0.93170 35 2PZ 0.84353 36 3S 1.03100 37 3PX 0.64309 38 3PY 0.43851 39 3PZ 0.55717 40 4XX -0.01280 41 4YY 0.00009 42 4ZZ -0.00963 43 4XY 0.00739 44 4XZ 0.00070 45 4YZ 0.01025 46 4 C 1S 1.99185 47 2S 0.67938 48 2PX 0.69194 49 2PY 0.73597 50 2PZ 0.72750 51 3S 0.65098 52 3PX 0.29795 53 3PY 0.35031 54 3PZ 0.37969 55 4XX -0.00188 56 4YY 0.00745 57 4ZZ 0.00625 58 4XY 0.00455 59 4XZ 0.00697 60 4YZ 0.00415 61 5 H 1S 0.51892 62 2S 0.29086 63 6 H 1S 0.52323 64 2S 0.29670 65 7 H 1S 0.51896 66 2S 0.29087 67 8 C 1S 1.99177 68 2S 0.71447 69 2PX 0.59382 70 2PY 0.80392 71 2PZ 0.60887 72 3S 0.44210 73 3PX 0.09268 74 3PY 0.19069 75 3PZ 0.41668 76 4XX 0.01126 77 4YY 0.01301 78 4ZZ -0.02637 79 4XY 0.01730 80 4XZ 0.01139 81 4YZ 0.00395 82 9 C 1S 1.99168 83 2S 0.69928 84 2PX 0.74138 85 2PY 0.76702 86 2PZ 0.57229 87 3S 0.58066 88 3PX 0.27907 89 3PY 0.24251 90 3PZ 0.46322 91 4XX 0.01232 92 4YY 0.01137 93 4ZZ -0.02590 94 4XY 0.00869 95 4XZ 0.00144 96 4YZ 0.00389 97 10 H 1S 0.53475 98 2S 0.31529 99 11 H 1S 0.52724 100 2S 0.32798 101 12 H 1S 0.51923 102 2S 0.28407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.172991 0.256171 -0.070804 -0.095975 0.001548 0.007511 2 C 0.256171 4.304983 0.558810 0.361539 -0.022521 -0.022922 3 O -0.070804 0.558810 8.016608 -0.074485 0.000057 0.002961 4 C -0.095975 0.361539 -0.074485 5.259648 0.363883 0.348971 5 H 0.001548 -0.022521 0.000057 0.363883 0.512773 -0.022928 6 H 0.007511 -0.022922 0.002961 0.348971 -0.022928 0.529333 7 H 0.001581 -0.022562 0.000092 0.363852 -0.022941 -0.022930 8 C 0.268669 -0.020470 -0.003866 0.005655 -0.000118 -0.000039 9 C -0.042458 -0.003563 -0.001136 0.000292 0.000011 -0.000009 10 H -0.047001 0.003086 -0.000146 -0.000452 0.000006 -0.000010 11 H 0.002407 0.000252 0.000523 0.000011 0.000000 -0.000001 12 H -0.006261 0.000527 0.014025 0.000148 0.000002 -0.000010 7 8 9 10 11 12 1 O 0.001581 0.268669 -0.042458 -0.047001 0.002407 -0.006261 2 C -0.022562 -0.020470 -0.003563 0.003086 0.000252 0.000527 3 O 0.000092 -0.003866 -0.001136 -0.000146 0.000523 0.014025 4 C 0.363852 0.005655 0.000292 -0.000452 0.000011 0.000148 5 H -0.022941 -0.000118 0.000011 0.000006 0.000000 0.000002 6 H -0.022930 -0.000039 -0.000009 -0.000010 -0.000001 -0.000010 7 H 0.512845 -0.000119 0.000011 0.000006 0.000000 0.000003 8 C -0.000119 4.653661 0.642473 0.390354 -0.025279 -0.025371 9 C 0.000011 0.642473 5.097472 -0.062514 0.353326 0.365012 10 H 0.000006 0.390354 -0.062514 0.568387 -0.005696 0.004022 11 H 0.000000 -0.025279 0.353326 -0.005696 0.561221 -0.031544 12 H 0.000003 -0.025371 0.365012 0.004022 -0.031544 0.482745 Mulliken atomic charges: 1 1 O -0.448378 2 C 0.606669 3 O -0.442638 4 C -0.533088 5 H 0.190226 6 H 0.180073 7 H 0.190162 8 C 0.114452 9 C -0.348918 10 H 0.149957 11 H 0.144781 12 H 0.196702 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.448378 2 C 0.606669 3 O -0.442638 4 C 0.027373 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.264409 9 C -0.007435 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.920917 2 C 1.125410 3 O -0.649498 4 C -0.072061 5 H 0.020535 6 H 0.019772 7 H 0.020566 8 C 0.524997 9 C -0.224432 10 H 0.013456 11 H 0.032480 12 H 0.109692 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.920917 2 C 1.125410 3 O -0.649498 4 C -0.011188 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.538453 9 C -0.082260 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.3350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4641 Y= -1.6890 Z= 0.0019 Tot= 1.7516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5256 YY= -37.4203 ZZ= -35.5895 XY= 0.3870 XZ= -0.0028 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3195 YY= -3.5752 ZZ= -1.7444 XY= 0.3870 XZ= -0.0028 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6363 YYY= -4.7699 ZZZ= 0.0085 XYY= 4.4704 XXY= -1.6176 XXZ= 0.0072 XZZ= -5.7104 YZZ= 1.0725 YYZ= -0.0064 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.8215 YYYY= -167.0490 ZZZZ= -38.6021 XXXY= -6.3107 XXXZ= 0.0050 YYYX= -0.4531 YYYZ= 0.0166 ZZZX= -0.0394 ZZZY= -0.0038 XXYY= -119.1070 XXZZ= -106.2752 YYZZ= -35.2367 XXYZ= -0.0136 YYXZ= 0.0190 ZZXY= -2.2734 N-N= 2.285364690437D+02 E-N=-1.172757059618D+03 KE= 3.036639824119D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20899 29.02320 2 (A)--O -19.14323 29.02648 3 (A)--O -10.32693 15.88743 4 (A)--O -10.25029 15.88322 5 (A)--O -10.20084 15.88063 6 (A)--O -10.18039 15.87832 7 (A)--O -1.11099 2.51470 8 (A)--O -1.02845 2.80756 9 (A)--O -0.78673 1.66082 10 (A)--O -0.73906 1.56400 11 (A)--O -0.65636 1.76313 12 (A)--O -0.53279 1.43696 13 (A)--O -0.49826 1.79174 14 (A)--O -0.48254 1.75613 15 (A)--O -0.47608 1.40505 16 (A)--O -0.44022 1.58927 17 (A)--O -0.41562 1.27067 18 (A)--O -0.40986 1.36809 19 (A)--O -0.39236 1.29662 20 (A)--O -0.36571 2.21012 21 (A)--O -0.34531 1.96633 22 (A)--O -0.27445 2.38952 23 (A)--O -0.25115 1.46200 24 (A)--V -0.01220 1.77286 25 (A)--V 0.04767 1.81883 26 (A)--V 0.10566 1.24125 27 (A)--V 0.11847 0.99595 28 (A)--V 0.13408 1.45873 29 (A)--V 0.16378 1.13302 30 (A)--V 0.16676 1.46742 31 (A)--V 0.16980 1.06613 32 (A)--V 0.20984 1.93555 33 (A)--V 0.26187 1.65408 34 (A)--V 0.28172 1.96860 35 (A)--V 0.35610 2.19474 36 (A)--V 0.37094 1.52548 37 (A)--V 0.48561 1.61818 38 (A)--V 0.50400 1.94788 39 (A)--V 0.51408 2.14991 40 (A)--V 0.54528 1.81617 41 (A)--V 0.56061 2.42528 42 (A)--V 0.60448 1.93622 43 (A)--V 0.62409 2.07067 44 (A)--V 0.63067 2.41383 45 (A)--V 0.64607 2.07078 46 (A)--V 0.66192 2.11109 47 (A)--V 0.69527 2.90181 48 (A)--V 0.75771 2.50976 49 (A)--V 0.82920 2.59327 50 (A)--V 0.84698 2.57701 51 (A)--V 0.86142 2.61231 52 (A)--V 0.86529 2.77976 53 (A)--V 0.90691 2.63822 54 (A)--V 0.91332 2.66927 55 (A)--V 0.95024 2.45767 56 (A)--V 0.97685 3.49936 57 (A)--V 0.99085 2.66381 58 (A)--V 1.05507 3.40468 59 (A)--V 1.06798 2.47366 60 (A)--V 1.08364 2.65116 61 (A)--V 1.13968 2.60073 62 (A)--V 1.27847 2.90949 63 (A)--V 1.30320 2.48959 64 (A)--V 1.31060 2.66296 65 (A)--V 1.38381 2.58325 66 (A)--V 1.38509 2.96749 67 (A)--V 1.47874 2.66068 68 (A)--V 1.51914 2.71953 69 (A)--V 1.58653 2.79939 70 (A)--V 1.66557 3.01136 71 (A)--V 1.70918 2.85946 72 (A)--V 1.77156 3.33720 73 (A)--V 1.78703 3.11889 74 (A)--V 1.78836 2.83646 75 (A)--V 1.79956 3.02788 76 (A)--V 1.88612 3.34333 77 (A)--V 1.94334 3.70586 78 (A)--V 1.96031 3.22877 79 (A)--V 1.97701 3.30488 80 (A)--V 2.04289 3.47029 81 (A)--V 2.18417 3.41529 82 (A)--V 2.18804 3.59692 83 (A)--V 2.20701 3.56630 84 (A)--V 2.22368 3.66856 85 (A)--V 2.25128 3.89398 86 (A)--V 2.35572 3.59364 87 (A)--V 2.39240 3.98804 88 (A)--V 2.47842 3.76381 89 (A)--V 2.58833 4.28430 90 (A)--V 2.60568 4.63924 91 (A)--V 2.66667 4.50065 92 (A)--V 2.72685 4.02109 93 (A)--V 2.82745 4.88564 94 (A)--V 2.96216 4.97729 95 (A)--V 3.01857 4.93314 96 (A)--V 3.23240 5.33751 97 (A)--V 4.00201 10.76517 98 (A)--V 4.10001 10.17191 99 (A)--V 4.12976 10.12818 100 (A)--V 4.20379 11.06056 101 (A)--V 4.33276 10.12411 102 (A)--V 4.50389 10.43452 Total kinetic energy from orbitals= 3.036639824119D+02 Exact polarizability: 64.907 3.683 48.633 0.001 0.004 25.845 Approx polarizability: 78.582 9.706 83.359 0.004 0.010 36.384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000091265 0.000013714 0.000419642 2 6 -0.000274413 -0.000074681 -0.000620010 3 8 0.000170728 0.000030245 0.000265155 4 6 0.000208394 0.000029176 0.000068798 5 1 0.000005774 0.000019817 -0.000061412 6 1 -0.000026179 0.000003057 -0.000002623 7 1 -0.000005214 -0.000024102 -0.000052914 8 6 0.000137565 0.000001924 -0.000062634 9 6 -0.000165506 -0.000000370 0.000013338 10 1 0.000016372 0.000000348 0.000047921 11 1 0.000031999 -0.000000854 -0.000020877 12 1 -0.000008255 0.000001727 0.000005616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620010 RMS 0.000154753 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000091( 1) 0.000014( 13) 0.000420( 25) 2 C -0.000274( 2) -0.000075( 14) -0.000620( 26) 3 O 0.000171( 3) 0.000030( 15) 0.000265( 27) 4 C 0.000208( 4) 0.000029( 16) 0.000069( 28) 5 H 0.000006( 5) 0.000020( 17) -0.000061( 29) 6 H -0.000026( 6) 0.000003( 18) -0.000003( 30) 7 H -0.000005( 7) -0.000024( 19) -0.000053( 31) 8 C 0.000138( 8) 0.000002( 20) -0.000063( 32) 9 C -0.000166( 9) 0.000000( 21) 0.000013( 33) 10 H 0.000016( 10) 0.000000( 22) 0.000048( 34) 11 H 0.000032( 11) -0.000001( 23) -0.000021( 35) 12 H -0.000008( 12) 0.000002( 24) 0.000006( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000620010 RMS 0.000154753 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5364690437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 228.5364690437 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) = -306.465580375 A.U. after 10 cycles Convg = 0.4064D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 46.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20982 -19.14224 -10.32555 -10.25499 -10.19513 Alpha occ. eigenvalues -- -10.18522 -1.11141 -1.02797 -0.78782 -0.73818 Alpha occ. eigenvalues -- -0.65753 -0.53476 -0.50050 -0.48180 -0.47443 Alpha occ. eigenvalues -- -0.44107 -0.41215 -0.40665 -0.39530 -0.36665 Alpha occ. eigenvalues -- -0.34462 -0.27355 -0.25506 Alpha virt. eigenvalues -- -0.01258 0.04518 0.10762 0.11522 0.13581 Alpha virt. eigenvalues -- 0.15749 0.16892 0.17681 0.21129 0.26177 Alpha virt. eigenvalues -- 0.27965 0.35752 0.36623 0.48159 0.50298 Alpha virt. eigenvalues -- 0.51441 0.54641 0.56420 0.60499 0.62117 Alpha virt. eigenvalues -- 0.63064 0.64597 0.65862 0.69461 0.76013 Alpha virt. eigenvalues -- 0.82889 0.85314 0.85807 0.85981 0.90941 Alpha virt. eigenvalues -- 0.91528 0.95405 0.97748 0.98884 1.05542 Alpha virt. eigenvalues -- 1.06648 1.08204 1.13590 1.27792 1.30251 Alpha virt. eigenvalues -- 1.31110 1.38521 1.38609 1.47474 1.51823 Alpha virt. eigenvalues -- 1.58615 1.66673 1.70496 1.77214 1.78719 Alpha virt. eigenvalues -- 1.78983 1.80047 1.88729 1.94019 1.96268 Alpha virt. eigenvalues -- 1.97442 2.04404 2.18137 2.18583 2.21159 Alpha virt. eigenvalues -- 2.22719 2.24858 2.35567 2.39418 2.47705 Alpha virt. eigenvalues -- 2.58747 2.60321 2.66443 2.72706 2.82673 Alpha virt. eigenvalues -- 2.96302 3.01834 3.23158 4.00245 4.10325 Alpha virt. eigenvalues -- 4.12491 4.20338 4.33145 4.50501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.172323 0.251571 -0.070546 -0.095096 0.001559 0.007203 2 C 0.251571 4.310309 0.558259 0.363905 -0.022496 -0.023554 3 O -0.070546 0.558259 8.016222 -0.074042 -0.000080 0.002980 4 C -0.095096 0.363905 -0.074042 5.253333 0.364691 0.349792 5 H 0.001559 -0.022496 -0.000080 0.364691 0.505054 -0.022635 6 H 0.007203 -0.023554 0.002980 0.349792 -0.022635 0.527536 7 H 0.001591 -0.022537 -0.000047 0.364672 -0.021921 -0.022636 8 C 0.272196 -0.020060 -0.004179 0.005743 -0.000124 -0.000040 9 C -0.042771 -0.003425 -0.000875 0.000310 0.000011 -0.000012 10 H -0.046979 0.003076 -0.000152 -0.000449 0.000006 -0.000009 11 H 0.002440 0.000263 0.000547 0.000011 0.000000 -0.000001 12 H -0.006316 0.000495 0.014665 0.000154 0.000002 -0.000010 7 8 9 10 11 12 1 O 0.001591 0.272196 -0.042771 -0.046979 0.002440 -0.006316 2 C -0.022537 -0.020060 -0.003425 0.003076 0.000263 0.000495 3 O -0.000047 -0.004179 -0.000875 -0.000152 0.000547 0.014665 4 C 0.364672 0.005743 0.000310 -0.000449 0.000011 0.000154 5 H -0.021921 -0.000124 0.000011 0.000006 0.000000 0.000002 6 H -0.022636 -0.000040 -0.000012 -0.000009 -0.000001 -0.000010 7 H 0.505083 -0.000124 0.000011 0.000006 0.000000 0.000002 8 C -0.000124 4.646714 0.640563 0.390603 -0.026169 -0.024018 9 C 0.000011 0.640563 5.106262 -0.064851 0.350866 0.364309 10 H 0.000006 0.390603 -0.064851 0.574980 -0.005835 0.004042 11 H 0.000000 -0.026169 0.350866 -0.005835 0.576310 -0.032336 12 H 0.000002 -0.024018 0.364309 0.004042 -0.032336 0.481439 Mulliken atomic charges: 1 1 O -0.447174 2 C 0.604194 3 O -0.442753 4 C -0.533024 5 H 0.195933 6 H 0.181385 7 H 0.195900 8 C 0.118896 9 C -0.350398 10 H 0.145563 11 H 0.133905 12 H 0.197572 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.447174 2 C 0.604194 3 O -0.442753 4 C 0.040195 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.264459 9 C -0.018921 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.926039 2 C 1.131931 3 O -0.651576 4 C -0.077832 5 H 0.027021 6 H 0.021999 7 H 0.027060 8 C 0.535727 9 C -0.231123 10 H 0.009682 11 H 0.022687 12 H 0.110464 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.926039 2 C 1.131931 3 O -0.651576 4 C -0.001753 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.545409 9 C -0.097972 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.4224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7759 Y= -1.7069 Z= 0.0019 Tot= 1.8749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6532 YY= -37.4320 ZZ= -35.5679 XY= 0.3648 XZ= -0.0029 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2311 YY= -3.5476 ZZ= -1.6835 XY= 0.3648 XZ= -0.0029 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9080 YYY= -4.7598 ZZZ= 0.0088 XYY= 4.1770 XXY= -1.7836 XXZ= 0.0069 XZZ= -5.9514 YZZ= 1.0572 YYZ= -0.0065 XYZ= 0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -539.9734 YYYY= -167.1375 ZZZZ= -38.5255 XXXY= -6.4839 XXXZ= 0.0041 YYYX= -0.3267 YYYZ= 0.0166 ZZZX= -0.0407 ZZZY= -0.0041 XXYY= -119.2672 XXZZ= -106.1025 YYZZ= -35.2354 XXYZ= -0.0150 YYXZ= 0.0193 ZZXY= -2.3313 N-N= 2.285364690437D+02 E-N=-1.172746246874D+03 KE= 3.036636269305D+02 Exact polarizability: 64.912 3.765 48.619 0.000 0.004 25.789 Approx polarizability: 78.574 9.919 83.238 0.004 0.010 36.320 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003205923 -0.000924114 -0.000013102 2 6 -0.003110492 0.000882176 0.000077078 3 8 0.001230056 -0.000117514 -0.000030711 4 6 0.000698994 0.000168918 -0.000033006 5 1 -0.000002892 -0.000030639 -0.000134545 6 1 -0.000124404 0.000045138 -0.000002423 7 1 -0.000016088 -0.000032634 0.000139983 8 6 -0.002169943 -0.000031970 -0.000002790 9 6 0.000205871 0.000205357 0.000000612 10 1 0.000043913 -0.000063502 -0.000000250 11 1 0.000245303 -0.000046167 0.000000913 12 1 -0.000206241 -0.000055050 -0.000001759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205923 RMS 0.000891363 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5364690437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 228.5364690437 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) = -306.464890267 A.U. after 10 cycles Convg = 0.4017D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 46.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20822 -19.14423 -10.32830 -10.24561 -10.20656 Alpha occ. eigenvalues -- -10.17559 -1.11062 -1.02893 -0.78637 -0.73947 Alpha occ. eigenvalues -- -0.65512 -0.53126 -0.49640 -0.48296 -0.47802 Alpha occ. eigenvalues -- -0.43918 -0.41982 -0.41300 -0.38869 -0.36454 Alpha occ. eigenvalues -- -0.34589 -0.27532 -0.24723 Alpha virt. eigenvalues -- -0.01216 0.05044 0.10005 0.12394 0.13224 Alpha virt. eigenvalues -- 0.16282 0.16477 0.17070 0.20847 0.26156 Alpha virt. eigenvalues -- 0.28454 0.35461 0.37577 0.48939 0.50442 Alpha virt. eigenvalues -- 0.51370 0.54442 0.55721 0.60268 0.62615 Alpha virt. eigenvalues -- 0.63167 0.64734 0.66495 0.69660 0.75526 Alpha virt. eigenvalues -- 0.82868 0.84077 0.86463 0.87096 0.90434 Alpha virt. eigenvalues -- 0.91135 0.94695 0.97625 0.99305 1.05472 Alpha virt. eigenvalues -- 1.06887 1.08577 1.14357 1.27886 1.30378 Alpha virt. eigenvalues -- 1.31024 1.38237 1.38417 1.48273 1.52008 Alpha virt. eigenvalues -- 1.58690 1.66436 1.71338 1.77076 1.78681 Alpha virt. eigenvalues -- 1.78693 1.79876 1.88501 1.94638 1.95795 Alpha virt. eigenvalues -- 1.97968 2.04179 2.18650 2.18959 2.20284 Alpha virt. eigenvalues -- 2.22078 2.25396 2.35573 2.39063 2.47982 Alpha virt. eigenvalues -- 2.58912 2.60813 2.66898 2.72668 2.82818 Alpha virt. eigenvalues -- 2.96127 3.01883 3.23323 4.00154 4.09668 Alpha virt. eigenvalues -- 4.13463 4.20413 4.33403 4.50290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.173638 0.260695 -0.071065 -0.096843 0.001536 0.007825 2 C 0.260695 4.300207 0.559267 0.358810 -0.022541 -0.022269 3 O -0.071065 0.559267 8.017074 -0.074951 0.000200 0.002943 4 C -0.096843 0.358810 -0.074951 5.266634 0.362964 0.348093 5 H 0.001536 -0.022541 0.000200 0.362964 0.520651 -0.023220 6 H 0.007825 -0.022269 0.002943 0.348093 -0.023220 0.531156 7 H 0.001569 -0.022582 0.000237 0.362919 -0.023996 -0.023224 8 C 0.265089 -0.020882 -0.003554 0.005561 -0.000113 -0.000038 9 C -0.042163 -0.003689 -0.001389 0.000273 0.000012 -0.000007 10 H -0.047013 0.003096 -0.000140 -0.000455 0.000006 -0.000010 11 H 0.002372 0.000241 0.000500 0.000011 0.000000 -0.000001 12 H -0.006209 0.000563 0.013398 0.000142 0.000003 -0.000010 7 8 9 10 11 12 1 O 0.001569 0.265089 -0.042163 -0.047013 0.002372 -0.006209 2 C -0.022582 -0.020882 -0.003689 0.003096 0.000241 0.000563 3 O 0.000237 -0.003554 -0.001389 -0.000140 0.000500 0.013398 4 C 0.362919 0.005561 0.000273 -0.000455 0.000011 0.000142 5 H -0.023996 -0.000113 0.000012 0.000006 0.000000 0.000003 6 H -0.023224 -0.000038 -0.000007 -0.000010 -0.000001 -0.000010 7 H 0.520767 -0.000113 0.000012 0.000006 0.000000 0.000003 8 C -0.000113 4.660986 0.644181 0.390072 -0.024419 -0.026737 9 C 0.000012 0.644181 5.089134 -0.060225 0.355495 0.365701 10 H 0.000006 0.390072 -0.060225 0.561877 -0.005562 0.004001 11 H 0.000000 -0.024419 0.355495 -0.005562 0.546584 -0.030755 12 H 0.000003 -0.026737 0.365701 0.004001 -0.030755 0.484051 Mulliken atomic charges: 1 1 O -0.449432 2 C 0.609083 3 O -0.442518 4 C -0.533159 5 H 0.184499 6 H 0.178762 7 H 0.184403 8 C 0.109966 9 C -0.347335 10 H 0.154346 11 H 0.155534 12 H 0.195851 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.449432 2 C 0.609083 3 O -0.442518 4 C 0.014505 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.264313 9 C 0.004049 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.914812 2 C 1.118371 3 O -0.647295 4 C -0.066340 5 H 0.014040 6 H 0.017571 7 H 0.014061 8 C 0.513575 9 C -0.217500 10 H 0.017252 11 H 0.042152 12 H 0.108928 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.914812 2 C 1.118371 3 O -0.647295 4 C -0.020669 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.530826 9 C -0.066421 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.2516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1523 Y= -1.6715 Z= 0.0020 Tot= 1.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4025 YY= -37.4090 ZZ= -35.6119 XY= 0.4094 XZ= -0.0026 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4053 YY= -3.6012 ZZ= -1.8041 XY= 0.4094 XZ= -0.0026 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6268 YYY= -4.7802 ZZZ= 0.0081 XYY= 4.7636 XXY= -1.4519 XXZ= 0.0074 XZZ= -5.4684 YZZ= 1.0875 YYZ= -0.0063 XYZ= 0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -535.7687 YYYY= -166.9629 ZZZZ= -38.6808 XXXY= -6.1410 XXXZ= 0.0058 YYYX= -0.5789 YYYZ= 0.0167 ZZZX= -0.0382 ZZZY= -0.0035 XXYY= -118.9525 XXZZ= -106.4542 YYZZ= -35.2387 XXYZ= -0.0122 YYXZ= 0.0186 ZZXY= -2.2153 N-N= 2.285364690437D+02 E-N=-1.172767489432D+03 KE= 3.036643820911D+02 Exact polarizability: 64.960 3.600 48.649 0.001 0.004 25.901 Approx polarizability: 78.682 9.483 83.485 0.004 0.009 36.451 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003843791 0.001454087 -0.000013658 2 6 0.003427236 -0.002193662 0.000072262 3 8 -0.001281187 0.000767992 -0.000029911 4 6 -0.000450618 0.000183822 -0.000025812 5 1 0.000070907 -0.000050565 0.000105095 6 1 0.000084639 -0.000086829 -0.000003633 7 1 0.000056388 -0.000048972 -0.000102026 8 6 0.002427249 0.000078996 -0.000001483 9 6 -0.000477297 -0.000364798 0.000000582 10 1 -0.000072020 0.000151357 -0.000000446 11 1 -0.000126698 0.000050580 0.000000695 12 1 0.000185193 0.000057994 -0.000001665 ------------------------------------------------------------------- Cartesian Forces: Max 0.003843791 RMS 0.001084162 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5364690437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 228.5364690437 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) = -306.466461917 A.U. after 10 cycles Convg = 0.3213D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 46.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20861 -19.14442 -10.32764 -10.24966 -10.20010 Alpha occ. eigenvalues -- -10.18047 -1.11102 -1.02929 -0.78629 -0.73869 Alpha occ. eigenvalues -- -0.65599 -0.53249 -0.49829 -0.48278 -0.47608 Alpha occ. eigenvalues -- -0.44074 -0.41508 -0.40933 -0.39208 -0.36541 Alpha occ. eigenvalues -- -0.34616 -0.27553 -0.25103 Alpha virt. eigenvalues -- -0.01274 0.04779 0.10594 0.12071 0.13542 Alpha virt. eigenvalues -- 0.16313 0.16912 0.16947 0.21036 0.26153 Alpha virt. eigenvalues -- 0.28109 0.35590 0.37018 0.48650 0.50407 Alpha virt. eigenvalues -- 0.51448 0.54607 0.56137 0.60519 0.62395 Alpha virt. eigenvalues -- 0.63072 0.64691 0.66126 0.69477 0.75758 Alpha virt. eigenvalues -- 0.82771 0.84708 0.86146 0.86781 0.90759 Alpha virt. eigenvalues -- 0.91298 0.95052 0.97619 0.98912 1.05436 Alpha virt. eigenvalues -- 1.06957 1.08264 1.14057 1.27776 1.30334 Alpha virt. eigenvalues -- 1.31071 1.38378 1.38569 1.47914 1.51916 Alpha virt. eigenvalues -- 1.58641 1.66547 1.70920 1.77144 1.78680 Alpha virt. eigenvalues -- 1.78692 1.79936 1.88608 1.94352 1.96042 Alpha virt. eigenvalues -- 1.97707 2.04235 2.18441 2.18822 2.20743 Alpha virt. eigenvalues -- 2.22405 2.25125 2.35570 2.39254 2.47826 Alpha virt. eigenvalues -- 2.58870 2.60580 2.66674 2.72641 2.82727 Alpha virt. eigenvalues -- 2.96005 3.01883 3.23250 4.00117 4.09999 Alpha virt. eigenvalues -- 4.12975 4.20395 4.33327 4.50397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.165077 0.258410 -0.070813 -0.095072 0.001551 0.007371 2 C 0.258410 4.303979 0.557042 0.362628 -0.022944 -0.022720 3 O -0.070813 0.557042 8.025788 -0.074600 0.000107 0.002920 4 C -0.095072 0.362628 -0.074600 5.256708 0.363416 0.351000 5 H 0.001551 -0.022944 0.000107 0.363416 0.516316 -0.022377 6 H 0.007371 -0.022720 0.002920 0.351000 -0.022377 0.517442 7 H 0.001585 -0.022991 0.000141 0.363375 -0.023525 -0.022387 8 C 0.269355 -0.020323 -0.003878 0.005636 -0.000120 -0.000041 9 C -0.042507 -0.003878 -0.001255 0.000278 0.000012 -0.000009 10 H -0.046081 0.003111 -0.000143 -0.000437 0.000006 -0.000010 11 H 0.002394 0.000247 0.000524 0.000011 0.000000 -0.000001 12 H -0.006328 0.000599 0.014077 0.000147 0.000003 -0.000010 7 8 9 10 11 12 1 O 0.001585 0.269355 -0.042507 -0.046081 0.002394 -0.006328 2 C -0.022991 -0.020323 -0.003878 0.003111 0.000247 0.000599 3 O 0.000141 -0.003878 -0.001255 -0.000143 0.000524 0.014077 4 C 0.363375 0.005636 0.000278 -0.000437 0.000011 0.000147 5 H -0.023525 -0.000120 0.000012 0.000006 0.000000 0.000003 6 H -0.022387 -0.000041 -0.000009 -0.000010 -0.000001 -0.000010 7 H 0.516482 -0.000121 0.000012 0.000006 0.000000 0.000003 8 C -0.000121 4.649657 0.641995 0.391401 -0.024464 -0.025167 9 C 0.000012 0.641995 5.101684 -0.062016 0.353237 0.364042 10 H 0.000006 0.391401 -0.062016 0.556923 -0.005593 0.004025 11 H 0.000000 -0.024464 0.353237 -0.005593 0.561176 -0.032471 12 H 0.000003 -0.025167 0.364042 0.004025 -0.032471 0.491996 Mulliken atomic charges: 1 1 O -0.444942 2 C 0.606839 3 O -0.449910 4 C -0.533090 5 H 0.187555 6 H 0.188821 7 H 0.187421 8 C 0.116069 9 C -0.351596 10 H 0.158807 11 H 0.144941 12 H 0.189084 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.444942 2 C 0.606839 3 O -0.449910 4 C 0.030707 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.274876 9 C -0.017571 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.916035 2 C 1.126623 3 O -0.657969 4 C -0.072725 5 H 0.018693 6 H 0.026755 7 H 0.018665 8 C 0.527912 9 C -0.229141 10 H 0.020783 11 H 0.032027 12 H 0.104413 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.916035 2 C 1.126623 3 O -0.657969 4 C -0.008612 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.548695 9 C -0.092701 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.3412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4818 Y= -1.9224 Z= 0.0019 Tot= 1.9818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5612 YY= -37.3835 ZZ= -35.5991 XY= 0.3253 XZ= -0.0029 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2867 YY= -3.5355 ZZ= -1.7512 XY= 0.3253 XZ= -0.0029 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8533 YYY= -5.5548 ZZZ= 0.0084 XYY= 4.4259 XXY= -2.4169 XXZ= 0.0076 XZZ= -5.6988 YZZ= 0.9647 YYZ= -0.0067 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -538.4259 YYYY= -166.7815 ZZZZ= -38.6366 XXXY= -6.5574 XXXZ= 0.0023 YYYX= -0.7081 YYYZ= 0.0175 ZZZX= -0.0398 ZZZY= -0.0035 XXYY= -118.6839 XXZZ= -106.4308 YYZZ= -35.2238 XXYZ= -0.0122 YYXZ= 0.0193 ZZXY= -2.3118 N-N= 2.285364690437D+02 E-N=-1.172757888338D+03 KE= 3.036634162502D+02 Exact polarizability: 64.990 3.669 48.540 0.001 0.004 25.863 Approx polarizability: 78.705 9.629 83.182 0.004 0.009 36.403 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000629079 0.001620683 -0.000013470 2 6 0.000187806 -0.003189419 0.000075661 3 8 0.000300253 0.002097027 -0.000030569 4 6 0.000290192 0.000078785 -0.000030796 5 1 0.000040255 -0.000135209 0.000069574 6 1 -0.000040763 0.000114751 -0.000001520 7 1 0.000025119 -0.000133204 -0.000066025 8 6 -0.000020383 -0.000637534 -0.000002435 9 6 -0.000029303 0.000245283 0.000000517 10 1 -0.000075502 0.000154895 -0.000000173 11 1 0.000011837 -0.000134442 0.000000851 12 1 -0.000060432 -0.000081615 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189419 RMS 0.000715004 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5364690437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 228.5364690437 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) = -306.463950591 A.U. after 10 cycles Convg = 0.3349D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 46.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20937 -19.14207 -10.32624 -10.25094 -10.20159 Alpha occ. eigenvalues -- -10.18032 -1.11099 -1.02761 -0.78719 -0.73945 Alpha occ. eigenvalues -- -0.65675 -0.53316 -0.49823 -0.48237 -0.47610 Alpha occ. eigenvalues -- -0.43969 -0.41617 -0.41041 -0.39260 -0.36600 Alpha occ. eigenvalues -- -0.34446 -0.27338 -0.25128 Alpha virt. eigenvalues -- -0.01168 0.04754 0.10525 0.11601 0.13253 Alpha virt. eigenvalues -- 0.16433 0.16478 0.17012 0.20938 0.26225 Alpha virt. eigenvalues -- 0.28238 0.35629 0.37167 0.48471 0.50392 Alpha virt. eigenvalues -- 0.51369 0.54446 0.55984 0.60373 0.62425 Alpha virt. eigenvalues -- 0.63059 0.64523 0.66262 0.69578 0.75783 Alpha virt. eigenvalues -- 0.83052 0.84688 0.86039 0.86379 0.90624 Alpha virt. eigenvalues -- 0.91373 0.94994 0.97744 0.99264 1.05584 Alpha virt. eigenvalues -- 1.06636 1.08463 1.13880 1.27911 1.30304 Alpha virt. eigenvalues -- 1.31055 1.38376 1.38456 1.47832 1.51911 Alpha virt. eigenvalues -- 1.58664 1.66566 1.70915 1.77167 1.78712 Alpha virt. eigenvalues -- 1.78984 1.79983 1.88615 1.94315 1.96020 Alpha virt. eigenvalues -- 1.97695 2.04343 2.18392 2.18784 2.20658 Alpha virt. eigenvalues -- 2.22331 2.25129 2.35573 2.39225 2.47857 Alpha virt. eigenvalues -- 2.58796 2.60555 2.66660 2.72730 2.82762 Alpha virt. eigenvalues -- 2.96424 3.01831 3.23229 4.00281 4.10002 Alpha virt. eigenvalues -- 4.12976 4.20363 4.33224 4.50380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.180936 0.253910 -0.070788 -0.096892 0.001545 0.007652 2 C 0.253910 4.306168 0.560495 0.360393 -0.022102 -0.023114 3 O -0.070788 0.560495 8.007481 -0.074369 0.000007 0.003003 4 C -0.096892 0.360393 -0.074369 5.262836 0.364344 0.346726 5 H 0.001545 -0.022102 0.000007 0.364344 0.509242 -0.023480 6 H 0.007652 -0.023114 0.003003 0.346726 -0.023480 0.541505 7 H 0.001576 -0.022138 0.000042 0.364323 -0.022362 -0.023474 8 C 0.267974 -0.020607 -0.003856 0.005674 -0.000116 -0.000038 9 C -0.042406 -0.003251 -0.001014 0.000306 0.000011 -0.000010 10 H -0.047940 0.003058 -0.000149 -0.000467 0.000006 -0.000009 11 H 0.002420 0.000257 0.000522 0.000011 0.000000 -0.000001 12 H -0.006196 0.000457 0.013968 0.000149 0.000002 -0.000010 7 8 9 10 11 12 1 O 0.001576 0.267974 -0.042406 -0.047940 0.002420 -0.006196 2 C -0.022138 -0.020607 -0.003251 0.003058 0.000257 0.000457 3 O 0.000042 -0.003856 -0.001014 -0.000149 0.000522 0.013968 4 C 0.364323 0.005674 0.000306 -0.000467 0.000011 0.000149 5 H -0.022362 -0.000116 0.000011 0.000006 0.000000 0.000002 6 H -0.023474 -0.000038 -0.000010 -0.000009 -0.000001 -0.000010 7 H 0.509221 -0.000117 0.000011 0.000006 0.000000 0.000002 8 C -0.000117 4.657862 0.642832 0.389139 -0.026089 -0.025567 9 C 0.000011 0.642832 5.093429 -0.063012 0.353421 0.365853 10 H 0.000006 0.389139 -0.063012 0.580143 -0.005803 0.004019 11 H 0.000000 -0.026089 0.353421 -0.005803 0.561260 -0.030634 12 H 0.000002 -0.025567 0.365853 0.004019 -0.030634 0.473709 Mulliken atomic charges: 1 1 O -0.451791 2 C 0.606475 3 O -0.435342 4 C -0.533034 5 H 0.192904 6 H 0.171251 7 H 0.192910 8 C 0.112908 9 C -0.346171 10 H 0.141009 11 H 0.144636 12 H 0.204246 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.451791 2 C 0.606475 3 O -0.435342 4 C 0.024030 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.253917 9 C 0.002711 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.925696 2 C 1.124101 3 O -0.640960 4 C -0.071497 5 H 0.022433 6 H 0.012733 7 H 0.022522 8 C 0.522093 9 C -0.219677 10 H 0.006071 11 H 0.032955 12 H 0.114922 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.925696 2 C 1.124101 3 O -0.640960 4 C -0.013809 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.528163 9 C -0.071799 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.3309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4464 Y= -1.4552 Z= 0.0020 Tot= 1.5221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4904 YY= -37.4594 ZZ= -35.5802 XY= 0.4484 XZ= -0.0026 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3530 YY= -3.6161 ZZ= -1.7369 XY= 0.4484 XZ= -0.0026 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4179 YYY= -3.9817 ZZZ= 0.0085 XYY= 4.5138 XXY= -0.8153 XXZ= 0.0068 XZZ= -5.7222 YZZ= 1.1806 YYZ= -0.0061 XYZ= 0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.2203 YYYY= -167.3335 ZZZZ= -38.5682 XXXY= -6.0665 XXXZ= 0.0076 YYYX= -0.1994 YYYZ= 0.0158 ZZZX= -0.0391 ZZZY= -0.0041 XXYY= -119.5419 XXZZ= -106.1208 YYZZ= -35.2510 XXYZ= -0.0150 YYXZ= 0.0186 ZZXY= -2.2352 N-N= 2.285364690437D+02 E-N=-1.172755904630D+03 KE= 3.036645112244D+02 Exact polarizability: 64.826 3.699 48.729 0.000 0.005 25.826 Approx polarizability: 78.461 9.782 83.542 0.004 0.010 36.365 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000038651 -0.001097700 -0.000013269 2 6 0.000161107 0.001870820 0.000073742 3 8 -0.000368356 -0.001439734 -0.000030096 4 6 -0.000051828 0.000304356 -0.000027892 5 1 0.000044955 0.000049358 -0.000107040 6 1 0.000000426 -0.000178425 -0.000004600 7 1 0.000032418 0.000046995 0.000111892 8 6 0.000302303 0.000715278 -0.000001830 9 6 -0.000234456 -0.000429446 0.000000664 10 1 0.000049422 -0.000087417 -0.000000523 11 1 0.000065629 0.000144626 0.000000754 12 1 0.000037031 0.000101289 -0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001870820 RMS 0.000471298 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5364690437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 228.5364690437 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) = -306.465164117 A.U. after 8 cycles Convg = 0.7346D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20899 -19.14324 -10.32694 -10.25029 -10.20085 Alpha occ. eigenvalues -- -10.18039 -1.11099 -1.02846 -0.78674 -0.73906 Alpha occ. eigenvalues -- -0.65637 -0.53280 -0.49826 -0.48255 -0.47609 Alpha occ. eigenvalues -- -0.44023 -0.41565 -0.40985 -0.39236 -0.36571 Alpha occ. eigenvalues -- -0.34531 -0.27446 -0.25115 Alpha virt. eigenvalues -- -0.01221 0.04766 0.10558 0.11845 0.13408 Alpha virt. eigenvalues -- 0.16376 0.16643 0.17021 0.20984 0.26186 Alpha virt. eigenvalues -- 0.28171 0.35610 0.37093 0.48560 0.50398 Alpha virt. eigenvalues -- 0.51411 0.54525 0.56063 0.60448 0.62407 Alpha virt. eigenvalues -- 0.63063 0.64609 0.66195 0.69528 0.75771 Alpha virt. eigenvalues -- 0.82918 0.84694 0.86143 0.86529 0.90691 Alpha virt. eigenvalues -- 0.91334 0.95024 0.97686 0.99085 1.05503 Alpha virt. eigenvalues -- 1.06800 1.08365 1.13968 1.27847 1.30319 Alpha virt. eigenvalues -- 1.31060 1.38385 1.38504 1.47874 1.51914 Alpha virt. eigenvalues -- 1.58653 1.66557 1.70918 1.77156 1.78702 Alpha virt. eigenvalues -- 1.78836 1.79956 1.88611 1.94334 1.96031 Alpha virt. eigenvalues -- 1.97701 2.04289 2.18417 2.18803 2.20700 Alpha virt. eigenvalues -- 2.22368 2.25127 2.35572 2.39240 2.47842 Alpha virt. eigenvalues -- 2.58833 2.60568 2.66667 2.72685 2.82745 Alpha virt. eigenvalues -- 2.96216 3.01857 3.23239 4.00201 4.10000 Alpha virt. eigenvalues -- 4.12976 4.20379 4.33276 4.50389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.173014 0.256153 -0.070799 -0.095973 0.001594 0.007512 2 C 0.256153 4.305049 0.558775 0.361525 -0.022823 -0.022922 3 O -0.070799 0.558775 8.016629 -0.074481 0.000030 0.002961 4 C -0.095973 0.361525 -0.074481 5.259753 0.362412 0.348990 5 H 0.001594 -0.022823 0.000030 0.362412 0.522766 -0.023677 6 H 0.007512 -0.022922 0.002961 0.348990 -0.023677 0.529266 7 H 0.001535 -0.022266 0.000118 0.365187 -0.022942 -0.022184 8 C 0.268651 -0.020470 -0.003866 0.005654 -0.000121 -0.000039 9 C -0.042459 -0.003564 -0.001136 0.000292 0.000012 -0.000009 10 H -0.047000 0.003086 -0.000146 -0.000452 0.000006 -0.000010 11 H 0.002407 0.000252 0.000523 0.000011 0.000000 -0.000001 12 H -0.006261 0.000527 0.014025 0.000148 0.000002 -0.000010 7 8 9 10 11 12 1 O 0.001535 0.268651 -0.042459 -0.047000 0.002407 -0.006261 2 C -0.022266 -0.020470 -0.003564 0.003086 0.000252 0.000527 3 O 0.000118 -0.003866 -0.001136 -0.000146 0.000523 0.014025 4 C 0.365187 0.005654 0.000292 -0.000452 0.000011 0.000148 5 H -0.022942 -0.000121 0.000012 0.000006 0.000000 0.000002 6 H -0.022184 -0.000039 -0.000009 -0.000010 -0.000001 -0.000010 7 H 0.503089 -0.000116 0.000011 0.000006 0.000000 0.000003 8 C -0.000116 4.653694 0.642463 0.390354 -0.025279 -0.025371 9 C 0.000011 0.642463 5.097497 -0.062515 0.353323 0.365010 10 H 0.000006 0.390354 -0.062515 0.568380 -0.005696 0.004022 11 H 0.000000 -0.025279 0.353323 -0.005696 0.561222 -0.031544 12 H 0.000003 -0.025371 0.365010 0.004022 -0.031544 0.482747 Mulliken atomic charges: 1 1 O -0.448373 2 C 0.606676 3 O -0.442632 4 C -0.533066 5 H 0.182740 6 H 0.180125 7 H 0.197559 8 C 0.114446 9 C -0.348924 10 H 0.149964 11 H 0.144783 12 H 0.196702 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.448373 2 C 0.606676 3 O -0.442632 4 C 0.027358 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.264410 9 C -0.007439 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.920880 2 C 1.125371 3 O -0.649470 4 C -0.072089 5 H 0.014593 6 H 0.019819 7 H 0.026467 8 C 0.524971 9 C -0.224422 10 H 0.013471 11 H 0.032484 12 H 0.109685 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.920880 2 C 1.125371 3 O -0.649470 4 C -0.011210 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.538442 9 C -0.082253 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.3357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4640 Y= -1.6891 Z= -0.1222 Tot= 1.7559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5261 YY= -37.4200 ZZ= -35.5903 XY= 0.3870 XZ= 0.0778 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3193 YY= -3.5745 ZZ= -1.7448 XY= 0.3870 XZ= 0.0778 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6344 YYY= -4.7704 ZZZ= -0.1825 XYY= 4.4699 XXY= -1.6177 XXZ= -0.5622 XZZ= -5.7087 YZZ= 1.0726 YYZ= -0.1029 XYZ= 0.0133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.8279 YYYY= -167.0472 ZZZZ= -38.6053 XXXY= -6.3118 XXXZ= 0.7967 YYYX= -0.4522 YYYZ= 0.0090 ZZZX= 0.1823 ZZZY= -0.0062 XXYY= -119.1054 XXZZ= -106.2812 YYZZ= -35.2368 XXYZ= -0.0439 YYXZ= 0.0434 ZZXY= -2.2737 N-N= 2.285364690437D+02 E-N=-1.172756925512D+03 KE= 3.036639591768D+02 Exact polarizability: 64.908 3.684 48.633 -0.056 0.022 25.846 Approx polarizability: 78.583 9.706 83.359 -0.051 0.024 36.386 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000334340 0.000269710 0.000322489 2 6 0.000177678 -0.000653280 -0.000505912 3 8 -0.000033329 0.000313762 0.000627558 4 6 0.000122288 0.000178874 -0.000082769 5 1 -0.000039923 0.000073242 0.000001579 6 1 -0.000019585 -0.000017480 -0.000157239 7 1 0.000107455 -0.000159186 0.000025141 8 6 0.000145339 0.000036276 -0.000002673 9 6 -0.000136721 -0.000092092 0.000593650 10 1 -0.000017073 0.000047075 -0.000255764 11 1 0.000038617 0.000003411 -0.000229720 12 1 -0.000010406 -0.000000312 -0.000336339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653280 RMS 0.000250409 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. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5364690437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 228.5364690437 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) = -306.465167012 A.U. after 8 cycles Convg = 0.5469D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Inv2: IOpt= 1 Iter= 1 AM= 5.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20899 -19.14324 -10.32694 -10.25029 -10.20084 Alpha occ. eigenvalues -- -10.18039 -1.11099 -1.02846 -0.78674 -0.73906 Alpha occ. eigenvalues -- -0.65637 -0.53280 -0.49826 -0.48255 -0.47608 Alpha occ. eigenvalues -- -0.44022 -0.41566 -0.40984 -0.39236 -0.36571 Alpha occ. eigenvalues -- -0.34531 -0.27446 -0.25115 Alpha virt. eigenvalues -- -0.01221 0.04766 0.10560 0.11845 0.13407 Alpha virt. eigenvalues -- 0.16376 0.16644 0.17021 0.20984 0.26186 Alpha virt. eigenvalues -- 0.28171 0.35609 0.37093 0.48559 0.50397 Alpha virt. eigenvalues -- 0.51412 0.54523 0.56064 0.60450 0.62407 Alpha virt. eigenvalues -- 0.63064 0.64609 0.66195 0.69528 0.75772 Alpha virt. eigenvalues -- 0.82919 0.84697 0.86142 0.86529 0.90691 Alpha virt. eigenvalues -- 0.91334 0.95024 0.97686 0.99085 1.05506 Alpha virt. eigenvalues -- 1.06799 1.08364 1.13968 1.27847 1.30319 Alpha virt. eigenvalues -- 1.31060 1.38376 1.38514 1.47874 1.51914 Alpha virt. eigenvalues -- 1.58654 1.66557 1.70918 1.77156 1.78703 Alpha virt. eigenvalues -- 1.78835 1.79956 1.88611 1.94334 1.96031 Alpha virt. eigenvalues -- 1.97701 2.04289 2.18417 2.18804 2.20700 Alpha virt. eigenvalues -- 2.22368 2.25128 2.35572 2.39240 2.47842 Alpha virt. eigenvalues -- 2.58833 2.60568 2.66667 2.72685 2.82745 Alpha virt. eigenvalues -- 2.96215 3.01857 3.23239 4.00201 4.10000 Alpha virt. eigenvalues -- 4.12976 4.20379 4.33276 4.50389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.173022 0.256152 -0.070802 -0.095975 0.001503 0.007509 2 C 0.256152 4.305070 0.558768 0.361538 -0.022219 -0.022920 3 O -0.070802 0.558768 8.016641 -0.074485 0.000082 0.002962 4 C -0.095975 0.361538 -0.074485 5.259740 0.365223 0.348965 5 H 0.001503 -0.022219 0.000082 0.365223 0.502953 -0.022187 6 H 0.007509 -0.022920 0.002962 0.348965 -0.022187 0.529390 7 H 0.001627 -0.022859 0.000064 0.362388 -0.022932 -0.023684 8 C 0.268647 -0.020469 -0.003866 0.005654 -0.000116 -0.000039 9 C -0.042458 -0.003564 -0.001136 0.000292 0.000011 -0.000009 10 H -0.047001 0.003086 -0.000146 -0.000452 0.000006 -0.000010 11 H 0.002407 0.000252 0.000523 0.000011 0.000000 -0.000001 12 H -0.006261 0.000527 0.014025 0.000148 0.000003 -0.000010 7 8 9 10 11 12 1 O 0.001627 0.268647 -0.042458 -0.047001 0.002407 -0.006261 2 C -0.022859 -0.020469 -0.003564 0.003086 0.000252 0.000527 3 O 0.000064 -0.003866 -0.001136 -0.000146 0.000523 0.014025 4 C 0.362388 0.005654 0.000292 -0.000452 0.000011 0.000148 5 H -0.022932 -0.000116 0.000011 0.000006 0.000000 0.000003 6 H -0.023684 -0.000039 -0.000009 -0.000010 -0.000001 -0.000010 7 H 0.522771 -0.000121 0.000012 0.000006 0.000000 0.000002 8 C -0.000121 4.653702 0.642464 0.390353 -0.025280 -0.025372 9 C 0.000012 0.642464 5.097489 -0.062515 0.353324 0.365012 10 H 0.000006 0.390353 -0.062515 0.568388 -0.005696 0.004022 11 H 0.000000 -0.025280 0.353324 -0.005696 0.561216 -0.031543 12 H 0.000002 -0.025372 0.365012 0.004022 -0.031543 0.482739 Mulliken atomic charges: 1 1 O -0.448370 2 C 0.606637 3 O -0.442629 4 C -0.533047 5 H 0.197674 6 H 0.180034 7 H 0.182726 8 C 0.114442 9 C -0.348921 10 H 0.149958 11 H 0.144787 12 H 0.196709 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.448370 2 C 0.606637 3 O -0.442629 4 C 0.027387 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.264400 9 C -0.007425 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.920882 2 C 1.125365 3 O -0.649474 4 C -0.072119 5 H 0.026486 6 H 0.019758 7 H 0.014673 8 C 0.524966 9 C -0.224416 10 H 0.013466 11 H 0.032488 12 H 0.109690 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.920882 2 C 1.125365 3 O -0.649474 4 C -0.011202 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.538432 9 C -0.082238 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.3353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4640 Y= -1.6890 Z= 0.1261 Tot= 1.7561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5259 YY= -37.4205 ZZ= -35.5895 XY= 0.3874 XZ= -0.0833 YZ= 0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3195 YY= -3.5752 ZZ= -1.7442 XY= 0.3874 XZ= -0.0833 YZ= 0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6333 YYY= -4.7695 ZZZ= 0.1994 XYY= 4.4711 XXY= -1.6184 XXZ= 0.5765 XZZ= -5.7108 YZZ= 1.0723 YYZ= 0.0900 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.8288 YYYY= -167.0500 ZZZZ= -38.6017 XXXY= -6.3066 XXXZ= -0.7867 YYYX= -0.4533 YYYZ= 0.0243 ZZZX= -0.2611 ZZZY= -0.0013 XXYY= -119.1087 XXZZ= -106.2747 YYZZ= -35.2370 XXYZ= 0.0167 YYXZ= -0.0054 ZZXY= -2.2726 N-N= 2.285364690437D+02 E-N=-1.172756998619D+03 KE= 3.036639604171D+02 Exact polarizability: 64.908 3.684 48.634 0.057 -0.014 25.844 Approx polarizability: 78.583 9.706 83.361 0.059 -0.005 36.384 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000335360 0.000269591 -0.000349239 2 6 0.000175527 -0.000655409 0.000655356 3 8 -0.000033027 0.000315210 -0.000688228 4 6 0.000124363 0.000179640 0.000023713 5 1 0.000120925 -0.000157731 -0.000023799 6 1 -0.000019222 -0.000020038 0.000151149 7 1 -0.000054099 0.000074203 0.000005797 8 6 0.000146650 0.000036977 -0.000001625 9 6 -0.000136590 -0.000091992 -0.000592435 10 1 -0.000017156 0.000046762 0.000255072 11 1 0.000038444 0.000003327 0.000231322 12 1 -0.000010456 -0.000000540 0.000332915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688228 RMS 0.000264889 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= 4.8144362673D-04 Isotropic polarizability= 46.47 Bohr**3. 1 2 3 1 0.649175D+02 2 0.368354D+01 0.486337D+02 3 0.704654D-03 0.417963D-02 0.258448D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.9623087705D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 22 D= 3.0328094371D-03 Max difference in off-diagonal hyperpolarizabilities= 3.3583532848D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.127614D+02 K= 2 block: 1 2 1 0.435454D+02 2 -0.800828D+01 -0.500885D+02 K= 3 block: 1 2 3 1 -0.114800D+00 2 0.785893D-01 -0.263230D+00 3 -0.297321D+02 0.975116D+01 0.341305D+00 Full mass-weighted force constant matrix: Low frequencies --- -76.1873 -5.5281 0.0009 0.0011 0.0011 8.2467 Low frequencies --- 9.8965 73.1760 168.8234 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.2512319 4.5380592 20.0160586 Diagonal vibrational hyperpolarizability: -57.7702180 1.5636227 0.5327330 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 -- -76.0585 73.1398 168.8222 Red. masses -- 1.0749 2.6480 2.4022 Frc consts -- 0.0037 0.0083 0.0403 IR Inten -- 1.6212 1.3093 3.1545 Raman Activ -- 0.2318 3.5239 2.7417 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.25 2 6 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.05 3 8 0.00 0.00 0.05 0.00 0.00 0.16 0.00 0.00 -0.02 4 6 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 -0.12 5 1 -0.20 0.46 -0.35 -0.08 -0.15 -0.15 -0.09 -0.12 -0.12 6 1 0.00 0.00 0.50 0.00 0.00 -0.35 0.00 0.00 -0.27 7 1 0.20 -0.46 -0.35 0.08 0.15 -0.15 0.09 0.12 -0.12 8 6 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 -0.14 9 6 0.00 0.00 -0.02 0.00 0.00 -0.24 0.00 0.00 -0.02 10 1 0.00 0.00 -0.05 0.00 0.00 0.50 0.00 0.00 -0.60 11 1 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.43 12 1 0.00 0.00 0.01 0.00 0.00 -0.60 0.00 0.00 0.46 4 5 6 A A A Frequencies -- 243.8428 396.3762 464.0510 Red. masses -- 4.3959 3.2025 3.1964 Frc consts -- 0.1540 0.2965 0.4055 IR Inten -- 5.1224 1.3424 10.1995 Raman Activ -- 1.1362 1.4280 3.6412 Depolar (P) -- 0.3019 0.3286 0.6928 Depolar (U) -- 0.4638 0.4946 0.8185 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.18 0.00 -0.07 0.03 0.00 0.12 -0.03 0.00 2 6 0.06 -0.12 0.00 0.07 0.13 0.00 0.08 -0.01 0.00 3 8 0.23 -0.16 0.00 0.13 0.12 0.00 -0.23 0.08 0.00 4 6 -0.03 0.18 0.00 0.19 -0.14 0.00 0.07 0.12 0.00 5 1 0.06 0.30 0.00 0.06 -0.32 0.01 0.16 0.25 -0.01 6 1 -0.30 0.18 0.00 0.57 -0.15 0.00 -0.17 0.13 0.00 7 1 0.06 0.31 0.00 0.05 -0.33 -0.01 0.16 0.26 0.01 8 6 -0.03 0.07 0.00 -0.10 -0.09 0.00 0.14 -0.19 0.00 9 6 -0.24 0.21 0.00 -0.23 -0.02 0.00 -0.12 -0.04 0.00 10 1 0.16 0.15 0.00 -0.10 -0.09 0.00 0.14 -0.19 0.00 11 1 -0.22 0.38 0.00 -0.22 0.15 0.00 -0.08 0.41 0.00 12 1 -0.39 0.14 0.00 -0.40 -0.10 0.00 -0.56 -0.22 0.00 7 8 9 A A A Frequencies -- 594.4750 681.7947 731.2219 Red. masses -- 2.6547 3.0179 1.7531 Frc consts -- 0.5528 0.8265 0.5523 IR Inten -- 6.9804 3.7948 0.1326 Raman Activ -- 0.7429 4.8751 10.1940 Depolar (P) -- 0.7500 0.2885 0.7500 Depolar (U) -- 0.8571 0.4479 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.08 -0.06 -0.12 0.00 0.00 0.00 0.11 2 6 0.00 0.00 0.34 0.08 -0.05 0.00 0.00 0.00 -0.05 3 8 0.00 0.00 -0.13 -0.15 0.00 0.00 0.00 0.00 0.03 4 6 0.00 0.00 0.01 0.28 0.07 0.00 0.00 0.00 -0.01 5 1 -0.49 -0.20 -0.19 0.34 0.17 -0.01 0.08 0.03 0.02 6 1 0.00 0.00 -0.31 0.12 0.08 0.00 0.00 0.00 0.03 7 1 0.48 0.20 -0.19 0.34 0.17 0.01 -0.08 -0.03 0.03 8 6 0.00 0.00 -0.06 -0.17 0.11 0.00 0.00 0.00 -0.22 9 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.04 10 1 0.00 0.00 0.11 -0.04 0.17 0.00 0.00 0.00 0.33 11 1 0.00 0.00 0.30 -0.06 -0.48 0.00 0.00 0.00 0.79 12 1 0.00 0.00 -0.18 0.46 0.21 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 834.2693 909.7905 959.6602 Red. masses -- 5.2305 1.3631 2.3375 Frc consts -- 2.1449 0.6647 1.2684 IR Inten -- 20.4404 40.3900 10.1415 Raman Activ -- 6.7430 1.0568 1.9549 Depolar (P) -- 0.1214 0.7500 0.3966 Depolar (U) -- 0.2165 0.8571 0.5680 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.42 0.00 0.00 0.00 0.00 0.19 -0.01 0.00 2 6 0.03 -0.18 0.00 0.00 0.00 0.00 0.11 0.03 0.00 3 8 0.03 -0.22 0.00 0.00 0.00 0.00 0.01 0.08 0.00 4 6 0.11 -0.04 0.00 0.00 0.00 0.00 -0.13 -0.07 0.00 5 1 0.28 0.26 -0.03 -0.01 0.00 0.00 -0.09 0.03 -0.02 6 1 -0.39 -0.02 0.00 0.00 0.00 0.00 -0.36 -0.06 0.00 7 1 0.28 0.26 0.03 0.01 0.00 0.00 -0.09 0.03 0.02 8 6 -0.13 0.02 0.00 0.00 0.00 -0.07 -0.06 -0.01 0.00 9 6 -0.09 -0.09 0.00 0.00 0.00 0.17 -0.17 -0.02 0.00 10 1 -0.41 -0.10 0.00 0.00 0.00 0.15 0.21 0.11 0.00 11 1 -0.10 -0.07 0.00 0.00 0.00 -0.72 -0.23 -0.65 0.00 12 1 -0.20 -0.14 0.00 0.00 0.00 -0.66 0.41 0.21 0.00 13 14 15 A A A Frequencies -- 1005.2618 1047.2687 1075.8701 Red. masses -- 1.0754 1.7568 1.6861 Frc consts -- 0.6403 1.1352 1.1499 IR Inten -- 26.8080 31.6083 10.6820 Raman Activ -- 0.5944 6.8337 0.4521 Depolar (P) -- 0.7500 0.5548 0.7498 Depolar (U) -- 0.8571 0.7136 0.8570 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.10 0.03 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.00 -0.08 -0.01 0.00 0.00 0.00 -0.18 3 8 0.00 0.00 0.00 -0.03 -0.09 0.00 0.00 0.00 0.03 4 6 0.00 0.00 -0.01 0.00 0.17 0.00 0.00 0.00 0.16 5 1 0.02 0.00 0.01 -0.20 -0.29 0.08 -0.61 -0.11 -0.16 6 1 0.00 0.00 0.01 0.77 0.14 0.00 0.00 0.00 -0.35 7 1 -0.02 0.00 0.01 -0.20 -0.29 -0.08 0.60 0.11 -0.17 8 6 0.00 0.00 0.08 0.00 -0.02 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.79 0.09 0.02 0.00 0.00 0.00 -0.03 11 1 0.00 0.00 0.27 -0.08 -0.21 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.54 0.10 0.05 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1197.6747 1247.7251 1388.2090 Red. masses -- 2.7437 4.1462 1.2146 Frc consts -- 2.3188 3.8031 1.3791 IR Inten -- 16.4301 530.3091 36.2315 Raman Activ -- 1.4436 6.2140 19.9385 Depolar (P) -- 0.7140 0.5569 0.3353 Depolar (U) -- 0.8331 0.7154 0.5023 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 -0.06 0.00 -0.20 0.09 0.00 -0.06 0.03 0.00 2 6 0.17 -0.04 0.00 0.39 -0.15 0.00 0.03 -0.02 0.00 3 8 -0.03 0.04 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.04 0.00 -0.09 0.08 0.00 0.00 0.00 0.00 5 1 -0.17 -0.18 0.04 -0.28 -0.38 0.08 -0.01 -0.03 0.01 6 1 0.07 0.02 0.00 0.09 0.04 0.00 -0.01 0.00 0.00 7 1 -0.18 -0.18 -0.04 -0.29 -0.38 -0.08 -0.01 -0.03 -0.01 8 6 -0.23 0.16 0.00 0.12 -0.06 0.00 0.04 0.07 0.00 9 6 0.10 -0.10 0.00 -0.02 0.09 0.00 0.00 -0.07 0.00 10 1 -0.36 0.10 0.00 -0.27 -0.22 0.00 0.68 0.37 0.00 11 1 0.13 0.39 0.00 -0.03 -0.17 0.00 -0.04 -0.36 0.00 12 1 -0.52 -0.36 0.00 0.25 0.21 0.00 -0.42 -0.26 0.00 19 20 21 A A A Frequencies -- 1423.9246 1444.2260 1505.9941 Red. masses -- 1.2569 1.1845 1.0706 Frc consts -- 1.5015 1.4556 1.4306 IR Inten -- 31.0656 10.8792 11.2082 Raman Activ -- 11.0312 2.4429 14.6727 Depolar (P) -- 0.5847 0.6693 0.7497 Depolar (U) -- 0.7379 0.8019 0.8569 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 2 6 -0.03 0.01 0.00 -0.04 0.00 0.00 0.04 -0.01 0.00 3 8 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 4 6 0.14 0.03 0.00 0.03 0.00 0.00 -0.02 -0.06 0.00 5 1 -0.50 -0.18 -0.27 -0.08 0.03 -0.07 -0.26 0.44 -0.35 6 1 -0.50 0.05 0.00 -0.04 0.00 0.00 0.47 -0.06 0.00 7 1 -0.50 -0.18 0.27 -0.08 0.03 0.07 -0.26 0.44 0.35 8 6 -0.01 -0.01 0.00 0.08 0.05 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.01 0.06 0.00 0.00 -0.01 0.00 10 1 0.09 0.03 0.00 -0.53 -0.22 0.00 0.04 0.02 0.00 11 1 0.01 0.10 0.00 -0.08 -0.63 0.00 0.01 0.04 0.00 12 1 0.07 0.02 0.00 -0.45 -0.14 0.00 0.03 0.01 0.00 22 23 24 A A A Frequencies -- 1507.4591 1707.9889 1839.2600 Red. masses -- 1.0453 4.4514 11.6587 Frc consts -- 1.3995 7.6509 23.2373 IR Inten -- 7.0426 66.9786 189.5431 Raman Activ -- 15.3576 30.2138 10.8910 Depolar (P) -- 0.7500 0.1713 0.1609 Depolar (U) -- 0.8571 0.2925 0.2772 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 -0.04 0.00 2 6 0.00 0.00 -0.02 -0.03 -0.04 0.00 0.26 0.73 0.00 3 8 0.00 0.00 0.00 0.01 0.03 0.00 -0.14 -0.48 0.00 4 6 0.00 0.00 -0.05 0.01 0.00 0.00 -0.05 -0.05 0.00 5 1 -0.19 -0.45 0.05 0.00 0.00 0.00 0.08 0.02 0.05 6 1 0.00 0.00 0.72 0.00 0.00 0.00 -0.22 -0.04 0.00 7 1 0.19 0.45 0.05 0.00 0.00 0.00 0.08 0.02 -0.05 8 6 0.00 0.00 0.00 0.27 0.31 0.00 0.06 0.07 0.00 9 6 0.00 0.00 0.00 -0.21 -0.31 0.00 -0.03 -0.03 0.00 10 1 0.00 0.00 0.00 -0.47 0.05 0.00 -0.19 -0.04 0.00 11 1 0.00 0.00 0.00 -0.17 0.43 0.00 -0.05 -0.07 0.00 12 1 0.00 0.00 0.00 0.50 -0.07 0.00 -0.07 -0.06 0.00 25 26 27 A A A Frequencies -- 3075.3310 3137.9012 3180.2219 Red. masses -- 1.0365 1.1005 1.1040 Frc consts -- 5.7759 6.3844 6.5784 IR Inten -- 2.3571 4.5489 8.0048 Raman Activ -- 134.7634 79.0084 54.9697 Depolar (P) -- 0.0170 0.7500 0.7422 Depolar (U) -- 0.0335 0.8571 0.8520 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.00 0.00 0.09 0.02 -0.09 0.00 5 1 -0.29 0.23 0.52 0.34 -0.26 -0.56 -0.14 0.09 0.25 6 1 -0.01 -0.44 0.00 0.00 -0.01 0.02 0.03 0.90 0.00 7 1 -0.29 0.23 -0.51 -0.34 0.26 -0.56 -0.14 0.10 -0.25 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3195.4444 3224.9281 3324.3178 Red. masses -- 1.0641 1.0956 1.1104 Frc consts -- 6.4019 6.7132 7.2300 IR Inten -- 2.0916 20.2842 2.2968 Raman Activ -- 86.1903 124.4964 31.4678 Depolar (P) -- 0.3448 0.1966 0.7414 Depolar (U) -- 0.5128 0.3286 0.8515 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.02 0.00 0.03 -0.08 0.00 0.00 0.00 0.00 9 6 -0.06 -0.02 0.00 0.02 0.02 0.00 -0.06 0.08 0.00 10 1 -0.13 0.29 0.00 -0.38 0.86 0.00 0.02 -0.05 0.00 11 1 0.86 -0.10 0.00 -0.27 0.03 0.00 0.39 -0.04 0.00 12 1 -0.15 0.34 0.00 0.07 -0.16 0.00 0.35 -0.84 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 86.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 211.22702 692.43017 892.47222 X 0.99974 0.02296 -0.00002 Y -0.02296 0.99974 0.00002 Z 0.00002 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41005 0.12509 0.09705 Rotational constants (GHZ): 8.54408 2.60639 2.02218 1 imaginary frequencies ignored. Zero-point vibrational energy 248742.2 (Joules/Mol) 59.45081 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.23 242.90 350.83 570.30 667.67 (Kelvin) 855.32 980.95 1052.06 1200.33 1308.98 1380.74 1446.35 1506.78 1547.94 1723.18 1795.20 1997.32 2048.71 2077.92 2166.79 2168.89 2457.41 2646.28 4424.71 4514.73 4575.62 4597.53 4639.95 4782.95 Zero-point correction= 0.094741 (Hartree/Particle) Thermal correction to Energy= 0.100739 Thermal correction to Enthalpy= 0.101683 Thermal correction to Gibbs Free Energy= 0.064842 Sum of electronic and zero-point Energies= -306.370379 Sum of electronic and thermal Energies= -306.364381 Sum of electronic and thermal Enthalpies= -306.363436 Sum of electronic and thermal Free Energies= -306.400278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.215 20.461 77.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.371 Vibrational 61.437 14.499 11.899 Vibration 1 0.599 1.967 4.067 Vibration 2 0.625 1.881 2.449 Vibration 3 0.659 1.773 1.775 Vibration 4 0.763 1.478 0.976 Vibration 5 0.822 1.330 0.754 Vibration 6 0.952 1.044 0.459 Q Log10(Q) Ln(Q) Total Bot 0.149627D-29 -29.824990 -68.674578 Total V=0 0.565861D+14 13.752709 31.666784 Vib (Bot) 0.368826D-42 -42.433178 -97.706004 Vib (Bot) 1 0.281862D+01 0.450036 1.036246 Vib (Bot) 2 0.119417D+01 0.077068 0.177455 Vib (Bot) 3 0.802711D+00 -0.095441 -0.219761 Vib (Bot) 4 0.450854D+00 -0.345964 -0.796611 Vib (Bot) 5 0.365298D+00 -0.437352 -1.007041 Vib (Bot) 6 0.252605D+00 -0.597557 -1.375926 Vib (V=0) 0.139483D+02 1.144522 2.635358 Vib (V=0) 1 0.336262D+01 0.526678 1.212721 Vib (V=0) 2 0.179462D+01 0.253974 0.584796 Vib (V=0) 3 0.144570D+01 0.160078 0.368592 Vib (V=0) 4 0.117325D+01 0.069392 0.159780 Vib (V=0) 5 0.111923D+01 0.048918 0.112639 Vib (V=0) 6 0.106019D+01 0.025382 0.058445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313676D+08 7.496481 17.261286 Rotational 0.129332D+06 5.111706 11.770139 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000091265 0.000013714 0.000419642 2 6 -0.000274413 -0.000074681 -0.000620010 3 8 0.000170728 0.000030245 0.000265155 4 6 0.000208394 0.000029176 0.000068798 5 1 0.000005774 0.000019817 -0.000061412 6 1 -0.000026179 0.000003057 -0.000002623 7 1 -0.000005214 -0.000024102 -0.000052914 8 6 0.000137565 0.000001924 -0.000062634 9 6 -0.000165506 -0.000000370 0.000013338 10 1 0.000016372 0.000000348 0.000047921 11 1 0.000031999 -0.000000854 -0.000020877 12 1 -0.000008255 0.000001727 0.000005616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620010 RMS 0.000154753 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000091( 1) 0.000014( 13) 0.000420( 25) 2 C -0.000274( 2) -0.000075( 14) -0.000620( 26) 3 O 0.000171( 3) 0.000030( 15) 0.000265( 27) 4 C 0.000208( 4) 0.000029( 16) 0.000069( 28) 5 H 0.000006( 5) 0.000020( 17) -0.000061( 29) 6 H -0.000026( 6) 0.000003( 18) -0.000003( 30) 7 H -0.000005( 7) -0.000024( 19) -0.000053( 31) 8 C 0.000138( 8) 0.000002( 20) -0.000063( 32) 9 C -0.000166( 9) 0.000000( 21) 0.000013( 33) 10 H 0.000016( 10) 0.000000( 22) 0.000048( 34) 11 H 0.000032( 11) -0.000001( 23) -0.000021( 35) 12 H -0.000008( 12) 0.000002( 24) 0.000006( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000620010 RMS 0.000154753 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 --- -0.00031 0.00070 0.00412 0.00918 0.01839 Eigenvalues --- 0.03297 0.04082 0.04937 0.05520 0.07115 Eigenvalues --- 0.08370 0.08938 0.10818 0.10821 0.13675 Eigenvalues --- 0.16805 0.18207 0.23086 0.28264 0.31713 Eigenvalues --- 0.41440 0.55055 0.65186 0.76398 0.77398 Eigenvalues --- 0.82005 0.84951 0.97979 1.50631 1.71237 Eigenvalue 1 out of range, new value = 0.000310 Eigenvector: 1 X1 -0.00012 Y1 -0.05514 Z1 0.00015 X2 0.00015 Y2 0.08812 Z2 0.00009 X3 0.00040 Y3 0.23276 Z3 -0.00006 X4 0.00008 Y4 -0.02057 Z4 0.00004 X5 -0.09316 Y5 -0.34268 Z5 -0.47215 X6 0.00102 Y6 0.45380 Z6 0.00232 X7 0.09193 Y7 -0.34744 Z7 0.46865 X8 -0.00019 Y8 -0.07435 Z8 0.00011 X9 -0.00010 Y9 -0.03290 Z9 0.00005 X10 -0.00033 Y10 -0.13702 Z10 0.00014 X11 -0.00018 Y11 -0.06558 Z11 0.00004 X12 0.00006 Y12 0.03377 Z12 0.00002 Angle between quadratic step and forces= 85.37 degrees. Linear search not attempted -- first point. TrRot= -0.000031 0.000419 -0.000061 1.569126 0.000589 -1.568805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.89011 -0.00009 0.00000 -0.00012 -0.00016 -0.89026 Y1 0.00129 0.00001 0.00000 -0.00142 -0.00209 -0.00080 Z1 -1.36976 0.00042 0.00000 0.00032 0.00026 -1.36951 X2 -0.95094 -0.00027 0.00000 0.00003 0.00000 -0.95094 Y2 0.00287 -0.00007 0.00000 0.00103 0.00186 0.00473 Z2 1.21262 -0.00062 0.00000 -0.00111 -0.00117 1.21145 X3 0.88707 0.00017 0.00000 -0.00025 -0.00028 0.88679 Y3 0.00094 0.00003 0.00000 0.00408 0.00629 0.00723 Z3 2.56401 0.00027 0.00000 0.00019 0.00012 2.56413 X4 -3.65355 0.00021 0.00000 0.00092 0.00089 -3.65266 Y4 0.00500 0.00003 0.00000 -0.00021 0.00030 0.00530 Z4 2.14121 0.00007 0.00000 -0.00021 -0.00027 2.14093 X5 -3.95470 0.00001 0.00000 -0.00061 -0.00011 -3.95480 Y5 -1.66580 0.00002 0.00000 -0.00560 -0.00449 -1.67029 Z5 3.32342 -0.00006 0.00000 -0.00836 -0.00743 3.31599 X6 -5.00988 -0.00003 0.00000 -0.00017 -0.00021 -5.01009 Y6 0.01530 0.00000 0.00000 0.00792 0.00708 0.02238 Z6 0.58969 0.00000 0.00000 0.00066 0.00059 0.59028 X7 -3.94648 -0.00001 0.00000 0.00309 0.00253 -3.94395 Y7 1.66552 -0.00002 0.00000 -0.00555 -0.00443 1.66109 Z7 3.33964 -0.00005 0.00000 0.00734 0.00631 3.34595 X8 1.32633 0.00014 0.00000 -0.00012 -0.00015 1.32618 Y8 -0.00301 0.00000 0.00000 -0.00122 -0.00201 -0.00502 Z8 -2.77251 -0.00006 0.00000 -0.00025 -0.00031 -2.77282 X9 3.72303 -0.00017 0.00000 -0.00061 -0.00064 3.72239 Y9 -0.00699 0.00000 0.00000 -0.00047 -0.00004 -0.00703 Z9 -2.00607 0.00001 0.00000 0.00043 0.00037 -2.00570 X10 0.80377 0.00002 0.00000 -0.00029 -0.00032 0.80345 Y10 -0.00276 0.00000 0.00000 -0.00189 -0.00401 -0.00677 Z10 -4.75529 0.00005 0.00000 -0.00003 -0.00009 -4.75538 X11 5.17402 0.00003 0.00000 0.00014 0.00011 5.17413 Y11 -0.01005 0.00000 0.00000 -0.00059 -0.00054 -0.01059 Z11 -3.45599 -0.00002 0.00000 0.00103 0.00097 -3.45502 X12 4.28835 -0.00001 0.00000 -0.00164 -0.00166 4.28668 Y12 -0.00731 0.00000 0.00000 0.00032 0.00209 -0.00523 Z12 -0.04696 0.00001 0.00000 0.00072 0.00066 -0.04630 Item Value Threshold Converged? 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TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 24 minutes 54.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 12 11:46:19 2011.