Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------------------------- Ethyl methyl ketone(C2H5C(=O)CH3) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.45107 0.29783 0.11996 O 0.44453 0.29054 1.33639 H 2.08105 0.2967 -1.30397 H 2.24282 1.4856 0.02052 C 1.54126 1.00862 -0.66682 H 1.1074 1.76534 -1.33237 C -0.63074 -0.40446 -0.69531 H -1.09502 0.34486 -1.3541 H -0.13504 -1.11189 -1.37694 H -1.22016 -1.87121 0.79579 C -1.68103 -1.10904 0.16045 H -2.18679 -0.39874 0.82109 H -2.43384 -1.59272 -0.47075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451068 0.297832 0.119958 2 8 0 0.444528 0.290540 1.336386 3 1 0 2.081053 0.296700 -1.303968 4 1 0 2.242818 1.485597 0.020523 5 6 0 1.541262 1.008625 -0.666824 6 1 0 1.107395 1.765342 -1.332371 7 6 0 -0.630742 -0.404459 -0.695313 8 1 0 -1.095021 0.344856 -1.354103 9 1 0 -0.135045 -1.111893 -1.376936 10 1 0 -1.220159 -1.871213 0.795787 11 6 0 -1.681027 -1.109039 0.160453 12 1 0 -2.186794 -0.398741 0.821087 13 1 0 -2.433842 -1.592716 -0.470749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216467 0.000000 3 H 2.164351 3.106399 0.000000 4 H 2.151985 2.528538 1.787154 0.000000 5 C 1.520782 2.394018 1.097343 1.091847 0.000000 6 H 2.166474 3.120368 1.762306 1.788230 1.097184 7 C 1.525841 2.401463 2.866341 3.513129 2.591374 8 H 2.136693 3.100304 3.176834 3.785770 2.804092 9 H 2.138117 3.108833 2.626889 3.788678 2.794792 10 H 2.820372 2.781475 4.472898 4.884815 4.249488 11 C 2.554751 2.803502 4.274795 4.706195 3.943607 12 H 2.816933 2.768482 4.818092 4.879866 4.253582 13 H 3.499402 3.885538 4.964718 5.620366 4.754669 6 7 8 9 10 6 H 0.000000 7 C 2.852192 0.000000 8 H 2.620856 1.100470 0.000000 9 H 3.134346 1.100359 1.744762 0.000000 10 H 4.813636 2.173053 3.090089 2.544556 0.000000 11 C 4.273861 1.527045 2.179701 2.180283 1.094056 12 H 4.491360 2.172740 2.544869 3.090238 1.761590 13 H 4.955734 2.171072 2.515341 2.517307 1.776149 11 12 13 11 C 0.000000 12 H 1.093966 0.000000 13 H 1.095030 1.776359 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527637 0.167783 -0.001936 2 8 0 0.409488 1.378499 -0.002379 3 1 0 2.011586 -1.126518 0.896449 4 1 0 2.677585 0.260848 -0.012166 5 6 0 1.894184 -0.499523 0.003557 6 1 0 2.005889 -1.159840 -0.865533 7 6 0 -0.684097 -0.759510 -0.006052 8 1 0 -0.602365 -1.415759 -0.885650 9 1 0 -0.596983 -1.433950 0.859009 10 1 0 -2.109684 0.611853 0.893516 11 6 0 -2.020181 -0.020170 0.004981 12 1 0 -2.112241 0.632733 -0.867948 13 1 0 -2.854949 -0.728835 -0.001941 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5186347 3.5676755 2.7255849 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.997090252732 0.317064001159 -0.003659026752 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.997090252732 0.317064001159 -0.003659026752 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.997090252732 0.317064001159 -0.003659026752 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.997090252732 0.317064001159 -0.003659026752 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.773820617745 2.604984966635 -0.004495430514 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 O2 Shell 6 SP 3 bf 17 - 20 0.773820617745 2.604984966635 -0.004495430514 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 O2 Shell 7 SP 1 bf 21 - 24 0.773820617745 2.604984966635 -0.004495430514 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.773820617745 2.604984966635 -0.004495430514 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.801347176102 -2.128810178156 1.694042565548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.801347176102 -2.128810178156 1.694042565548 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.059902803691 0.492931465225 -0.022991224991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.059902803691 0.492931465225 -0.022991224991 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.579488464828 -0.943962097189 0.006721145882 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 3.579488464828 -0.943962097189 0.006721145882 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 3.579488464828 -0.943962097189 0.006721145882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.579488464828 -0.943962097189 0.006721145882 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.790580810663 -2.191780278115 -1.635620788298 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.790580810663 -2.191780278115 -1.635620788298 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.292756652516 -1.435266738093 -0.011436905354 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 C7 Shell 20 SP 3 bf 53 - 56 -1.292756652516 -1.435266738093 -0.011436905354 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 C7 Shell 21 SP 1 bf 57 - 60 -1.292756652516 -1.435266738093 -0.011436905354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.292756652516 -1.435266738093 -0.011436905354 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.138304609715 -2.675396194255 -1.673635068438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.138304609715 -2.675396194255 -1.673635068438 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -1.128133491823 -2.709772705720 1.623292531078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -1.128133491823 -2.709772705720 1.623292531078 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.986725926765 1.156234642676 1.688500623986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.986725926765 1.156234642676 1.688500623986 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -3.817589370056 -0.038115360712 0.009412521956 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 C11 Shell 30 SP 3 bf 74 - 77 -3.817589370056 -0.038115360712 0.009412521956 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 C11 Shell 31 SP 1 bf 78 - 81 -3.817589370056 -0.038115360712 0.009412521956 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -3.817589370056 -0.038115360712 0.009412521956 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -3.991556365875 1.195692314325 -1.640184223480 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -3.991556365875 1.195692314325 -1.640184223480 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -5.395071508162 -1.377297630047 -0.003667385681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -5.395071508162 -1.377297630047 -0.003667385681 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5064532098 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 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) 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) 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) = -232.470558969 A.U. after 14 cycles Convg = 0.5014D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 211 with in-core refinement. Isotropic polarizability for W= 0.000000 44.21 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13595 -10.27416 -10.19546 -10.18988 -10.17588 Alpha occ. eigenvalues -- -1.03536 -0.78251 -0.73519 -0.63942 -0.52167 Alpha occ. eigenvalues -- -0.46878 -0.46743 -0.43593 -0.42126 -0.40323 Alpha occ. eigenvalues -- -0.36302 -0.36109 -0.35894 -0.34190 -0.24345 Alpha virt. eigenvalues -- -0.00975 0.08508 0.12210 0.14722 0.15457 Alpha virt. eigenvalues -- 0.15915 0.17276 0.17502 0.19531 0.22013 Alpha virt. eigenvalues -- 0.23573 0.29921 0.33665 0.48710 0.53479 Alpha virt. eigenvalues -- 0.54801 0.54845 0.59190 0.61633 0.62912 Alpha virt. eigenvalues -- 0.63375 0.69831 0.75935 0.78577 0.79429 Alpha virt. eigenvalues -- 0.83896 0.86071 0.87912 0.88860 0.90479 Alpha virt. eigenvalues -- 0.90558 0.93214 0.95472 0.95965 0.97763 Alpha virt. eigenvalues -- 1.04734 1.09408 1.13678 1.38501 1.40848 Alpha virt. eigenvalues -- 1.42573 1.51746 1.57152 1.68494 1.77621 Alpha virt. eigenvalues -- 1.78027 1.78595 1.86420 1.89868 1.90914 Alpha virt. eigenvalues -- 1.97058 1.97284 2.08816 2.09586 2.17293 Alpha virt. eigenvalues -- 2.24008 2.29503 2.31870 2.32472 2.40884 Alpha virt. eigenvalues -- 2.50192 2.55820 2.60565 2.77274 2.96549 Alpha virt. eigenvalues -- 3.00599 3.95564 4.09340 4.23604 4.36659 Alpha virt. eigenvalues -- 4.49510 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13595 -10.27416 -10.19546 -10.18988 -10.17588 1 1 C 1S -0.00001 0.99293 -0.00153 -0.00147 0.00001 2 2S 0.00040 0.04881 -0.00033 -0.00029 -0.00007 3 2PX 0.00001 -0.00001 0.00016 -0.00022 0.00014 4 2PY -0.00004 0.00082 0.00006 0.00001 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00287 -0.01047 0.00505 0.00414 -0.00135 7 3PX 0.00039 -0.00054 -0.00385 0.00347 -0.00060 8 3PY -0.00405 0.00505 -0.00123 -0.00071 -0.00004 9 3PZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 10 4XX -0.00005 -0.00932 -0.00028 -0.00035 -0.00002 11 4YY -0.00091 -0.00819 -0.00025 -0.00021 -0.00001 12 4ZZ -0.00006 -0.00946 -0.00015 -0.00013 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-0.00270 0.00036 0.00398 90 13 H 1S 0.00000 -0.00001 -0.00049 -0.00001 -0.00047 91 2S 0.00000 -0.00037 -0.00165 -0.00037 -0.00161 71 72 73 74 75 71 10 H 1S 0.21088 72 2S 0.10299 0.13094 73 11 C 1S -0.00173 -0.00079 2.05025 74 2S 0.02814 0.01271 -0.01160 0.30086 75 2PX 0.00047 0.00024 0.00000 0.00000 0.38180 76 2PY 0.03213 0.01910 0.00000 0.00000 0.00000 77 2PZ 0.06480 0.03917 0.00000 0.00000 0.00000 78 3S 0.03724 0.01925 -0.03223 0.22087 0.00000 79 3PX 0.00049 0.00013 0.00000 0.00000 0.09560 80 3PY 0.01960 0.01890 0.00000 0.00000 0.00000 81 3PZ 0.04501 0.04248 0.00000 0.00000 0.00000 82 4XX -0.00092 -0.00216 -0.00133 -0.00269 0.00000 83 4YY 0.00007 0.00021 -0.00143 -0.00069 0.00000 84 4ZZ 0.00289 0.00272 -0.00149 0.00048 0.00000 85 4XY 0.00004 0.00001 0.00000 0.00000 0.00000 86 4XZ 0.00009 0.00002 0.00000 0.00000 0.00000 87 4YZ 0.00351 0.00074 0.00000 0.00000 0.00000 88 12 H 1S -0.00039 -0.00594 -0.00173 0.02817 0.00050 89 2S -0.00593 -0.01597 -0.00079 0.01269 0.00026 90 13 H 1S -0.00043 -0.00612 -0.00170 0.02738 0.05544 91 2S -0.00692 -0.01718 -0.00066 0.01044 0.03582 76 77 78 79 80 76 2PY 0.40145 77 2PZ 0.00000 0.40793 78 3S 0.00000 0.00000 0.25848 79 3PX 0.00000 0.00000 0.00000 0.08684 80 3PY 0.10051 0.00000 0.00000 0.00000 0.07982 81 3PZ 0.00000 0.11472 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00211 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00019 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00149 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.03433 0.06261 0.03729 0.00053 0.02104 89 2S 0.02036 0.03777 0.01921 0.00015 0.02022 90 13 H 1S 0.04204 0.00000 0.03310 0.03454 0.02586 91 2S 0.02802 0.00000 0.00993 0.03210 0.02601 81 82 83 84 85 81 3PZ 0.10030 82 4XX 0.00000 0.00116 83 4YY 0.00000 0.00000 0.00036 84 4ZZ 0.00000 -0.00025 0.00008 0.00119 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.04360 -0.00092 0.00020 0.00264 0.00004 89 2S 0.04101 -0.00216 0.00040 0.00251 0.00001 90 13 H 1S 0.00000 0.00188 0.00055 -0.00087 0.00412 91 2S 0.00000 0.00257 0.00069 -0.00260 0.00087 86 87 88 89 90 86 4XZ 0.00021 87 4YZ 0.00000 0.00153 88 12 H 1S 0.00009 0.00362 0.21085 89 2S 0.00002 0.00076 0.10274 0.13058 90 13 H 1S 0.00000 0.00000 -0.00043 -0.00610 0.21250 91 2S 0.00000 0.00000 -0.00693 -0.01713 0.11117 91 91 2S 0.15134 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.73391 3 2PX 0.74227 4 2PY 0.74088 5 2PZ 0.45302 6 3S 0.40582 7 3PX 0.12398 8 3PY 0.04020 9 3PZ 0.27052 10 4XX -0.00347 11 4YY 0.01237 12 4ZZ -0.02637 13 4XY 0.03953 14 4XZ 0.00379 15 4YZ 0.01658 16 2 O 1S 1.99253 17 2S 0.91068 18 2PX 1.14463 19 2PY 0.93401 20 2PZ 0.78590 21 3S 1.03615 22 3PX 0.67266 23 3PY 0.43071 24 3PZ 0.53108 25 4XX -0.01484 26 4YY 0.00037 27 4ZZ -0.00789 28 4XY 0.00709 29 4XZ 0.00014 30 4YZ 0.01076 31 3 H 1S 0.52016 32 2S 0.31290 33 4 H 1S 0.52145 34 2S 0.29901 35 5 C 1S 1.99190 36 2S 0.67878 37 2PX 0.70406 38 2PY 0.72889 39 2PZ 0.71267 40 3S 0.65158 41 3PX 0.31106 42 3PY 0.36322 43 3PZ 0.35879 44 4XX -0.00023 45 4YY 0.00107 46 4ZZ 0.00541 47 4XY 0.00934 48 4XZ 0.00131 49 4YZ 0.01009 50 6 H 1S 0.52042 51 2S 0.31358 52 7 C 1S 1.99212 53 2S 0.68015 54 2PX 0.69778 55 2PY 0.70959 56 2PZ 0.71070 57 3S 0.61227 58 3PX 0.25159 59 3PY 0.32331 60 3PZ 0.34467 61 4XX -0.00279 62 4YY -0.00244 63 4ZZ 0.00497 64 4XY 0.00951 65 4XZ 0.00352 66 4YZ 0.01243 67 8 H 1S 0.52386 68 2S 0.31928 69 9 H 1S 0.52398 70 2S 0.31973 71 10 H 1S 0.52504 72 2S 0.31409 73 11 C 1S 1.99185 74 2S 0.67777 75 2PX 0.68903 76 2PY 0.71494 77 2PZ 0.72460 78 3S 0.62854 79 3PX 0.28771 80 3PY 0.31964 81 3PZ 0.37108 82 4XX -0.00065 83 4YY -0.00045 84 4ZZ 0.00568 85 4XY 0.01007 86 4XZ 0.00194 87 4YZ 0.01110 88 12 H 1S 0.52496 89 2S 0.31350 90 13 H 1S 0.52763 91 2S 0.33316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.466928 0.608098 -0.022503 -0.018206 0.329755 -0.022824 2 O 0.608098 7.976684 0.001265 0.006033 -0.079907 0.001401 3 H -0.022503 0.001265 0.546866 -0.021713 0.352269 -0.027897 4 H -0.018206 0.006033 -0.021713 0.522826 0.347677 -0.021932 5 C 0.329755 -0.079907 0.352269 0.347677 5.359920 0.352070 6 H -0.022824 0.001401 -0.027897 -0.021932 0.352070 0.548178 7 C 0.287046 -0.098503 0.003871 0.006199 -0.145506 0.004099 8 H -0.026166 0.001170 -0.000267 -0.000135 0.002486 0.001329 9 H -0.026727 0.001262 0.001272 -0.000115 0.002737 -0.000336 10 H -0.003719 0.003470 -0.000011 -0.000001 0.000217 -0.000002 11 C -0.027216 0.008736 -0.000088 -0.000174 0.006060 -0.000074 12 H -0.003795 0.003714 -0.000002 0.000000 0.000229 -0.000013 13 H 0.004487 0.000539 -0.000004 0.000001 -0.000077 -0.000004 7 8 9 10 11 12 1 C 0.287046 -0.026166 -0.026727 -0.003719 -0.027216 -0.003795 2 O -0.098503 0.001170 0.001262 0.003470 0.008736 0.003714 3 H 0.003871 -0.000267 0.001272 -0.000011 -0.000088 -0.000002 4 H 0.006199 -0.000135 -0.000115 -0.000001 -0.000174 0.000000 5 C -0.145506 0.002486 0.002737 0.000217 0.006060 0.000229 6 H 0.004099 0.001329 -0.000336 -0.000002 -0.000074 -0.000013 7 C 5.336810 0.354978 0.355356 -0.035249 0.343144 -0.035174 8 H 0.354978 0.578094 -0.034026 0.004694 -0.032785 -0.003717 9 H 0.355356 -0.034026 0.578856 -0.003751 -0.033052 0.004698 10 H -0.035249 0.004694 -0.003751 0.547801 0.384560 -0.028225 11 C 0.343144 -0.032785 -0.033052 0.384560 5.033723 0.384423 12 H -0.035174 -0.003717 0.004698 -0.028225 0.384423 0.546912 13 H -0.029698 -0.002516 -0.002456 -0.030656 0.365575 -0.030587 13 1 C 0.004487 2 O 0.000539 3 H -0.000004 4 H 0.000001 5 C -0.000077 6 H -0.000004 7 C -0.029698 8 H -0.002516 9 H -0.002456 10 H -0.030656 11 C 0.365575 12 H -0.030587 13 H 0.586176 Mulliken atomic charges: 1 1 C 0.454843 2 O -0.433963 3 H 0.166943 4 H 0.179539 5 C -0.527931 6 H 0.166004 7 C -0.347373 8 H 0.156860 9 H 0.156283 10 H 0.160871 11 C -0.432833 12 H 0.161539 13 H 0.139219 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454843 2 O -0.433963 3 H 0.000000 4 H 0.000000 5 C -0.015445 6 H 0.000000 7 C -0.034230 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.028795 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.744450 2 O -0.629028 3 H 0.012762 4 H 0.004152 5 C -0.108938 6 H 0.012425 7 C -0.026022 8 H -0.021764 9 H -0.021862 10 H -0.007772 11 C 0.078483 12 H -0.006707 13 H -0.030179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.744450 2 O -0.629028 3 H 0.000000 4 H 0.000000 5 C -0.079600 6 H 0.000000 7 C -0.069647 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.033825 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 491.3802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2268 Y= -2.6809 Z= 0.0032 Tot= 2.6905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8749 YY= -34.6515 ZZ= -30.2723 XY= -1.1097 XZ= 0.0157 YZ= 0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7247 YY= -3.0519 ZZ= 1.3272 XY= -1.1097 XZ= 0.0157 YZ= 0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6326 YYY= -1.2069 ZZZ= 0.0288 XYY= -0.7585 XXY= 1.3183 XXZ= -0.0042 XZZ= 0.9093 YZZ= 1.0791 YYZ= -0.0227 XYZ= -0.0164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.7350 YYYY= -162.1688 ZZZZ= -48.4515 XXXY= 6.4786 XXXZ= 0.0268 YYYX= -0.7785 YYYZ= 0.0091 ZZZX= 0.0702 ZZZY= -0.0087 XXYY= -98.6230 XXZZ= -81.3221 YYZZ= -31.0797 XXYZ= -0.0503 YYXZ= -0.0052 ZZXY= -1.6780 N-N= 1.755064532098D+02 E-N=-8.917658626696D+02 KE= 2.302530972013D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13595 29.02753 2 (A)--O -10.27416 15.88568 3 (A)--O -10.19546 15.88394 4 (A)--O -10.18988 15.88080 5 (A)--O -10.17588 15.88243 6 (A)--O -1.03536 2.64746 7 (A)--O -0.78251 1.45565 8 (A)--O -0.73519 1.37899 9 (A)--O -0.63942 1.37592 10 (A)--O -0.52167 1.71083 11 (A)--O -0.46878 0.95096 12 (A)--O -0.46743 1.24723 13 (A)--O -0.43593 1.59290 14 (A)--O -0.42126 0.99909 15 (A)--O -0.40323 1.42306 16 (A)--O -0.36302 1.34603 17 (A)--O -0.36109 1.33477 18 (A)--O -0.35894 1.31756 19 (A)--O -0.34190 1.52552 20 (A)--O -0.24345 2.26020 21 (A)--V -0.00975 1.86482 22 (A)--V 0.08508 0.91091 23 (A)--V 0.12210 1.04730 24 (A)--V 0.14722 0.96949 25 (A)--V 0.15457 0.96852 26 (A)--V 0.15915 1.12165 27 (A)--V 0.17276 0.95608 28 (A)--V 0.17502 1.04516 29 (A)--V 0.19531 0.96311 30 (A)--V 0.22013 1.78990 31 (A)--V 0.23573 1.46729 32 (A)--V 0.29921 1.69543 33 (A)--V 0.33665 1.64249 34 (A)--V 0.48710 1.83481 35 (A)--V 0.53479 1.75161 36 (A)--V 0.54801 1.98095 37 (A)--V 0.54845 1.80552 38 (A)--V 0.59190 2.21510 39 (A)--V 0.61633 1.93694 40 (A)--V 0.62912 2.78221 41 (A)--V 0.63375 1.93264 42 (A)--V 0.69831 3.20833 43 (A)--V 0.75935 2.37181 44 (A)--V 0.78577 2.38630 45 (A)--V 0.79429 2.42288 46 (A)--V 0.83896 2.45809 47 (A)--V 0.86071 2.56502 48 (A)--V 0.87912 2.38224 49 (A)--V 0.88860 2.59175 50 (A)--V 0.90479 2.53778 51 (A)--V 0.90558 2.52556 52 (A)--V 0.93214 2.64338 53 (A)--V 0.95472 2.63567 54 (A)--V 0.95965 2.44778 55 (A)--V 0.97763 2.52376 56 (A)--V 1.04734 3.15697 57 (A)--V 1.09408 2.26330 58 (A)--V 1.13678 2.86697 59 (A)--V 1.38501 2.53571 60 (A)--V 1.40848 2.49009 61 (A)--V 1.42573 2.60657 62 (A)--V 1.51746 2.73997 63 (A)--V 1.57152 2.77153 64 (A)--V 1.68494 2.86101 65 (A)--V 1.77621 2.83277 66 (A)--V 1.78027 3.09247 67 (A)--V 1.78595 3.30249 68 (A)--V 1.86420 3.06512 69 (A)--V 1.89868 3.13835 70 (A)--V 1.90914 3.15508 71 (A)--V 1.97058 3.24362 72 (A)--V 1.97284 3.19400 73 (A)--V 2.08816 3.55451 74 (A)--V 2.09586 3.37812 75 (A)--V 2.17293 3.59075 76 (A)--V 2.24008 3.61204 77 (A)--V 2.29503 3.74511 78 (A)--V 2.31870 3.65916 79 (A)--V 2.32472 3.81961 80 (A)--V 2.40884 3.74612 81 (A)--V 2.50192 4.14808 82 (A)--V 2.55820 4.20331 83 (A)--V 2.60565 3.85000 84 (A)--V 2.77274 4.56561 85 (A)--V 2.96549 5.08939 86 (A)--V 3.00599 4.54119 87 (A)--V 3.95564 10.43590 88 (A)--V 4.09340 10.31965 89 (A)--V 4.23604 10.37228 90 (A)--V 4.36659 10.43364 91 (A)--V 4.49510 10.33084 Total kinetic energy from orbitals= 2.302530972013D+02 Exact polarizability: 49.738 -0.901 46.972 0.024 0.000 35.918 Approx polarizability: 56.457 -1.286 74.607 0.041 -0.015 51.160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080613 -0.000064284 -0.000019174 2 8 0.000003649 0.000002574 0.000007605 3 1 0.000009563 0.000007792 -0.000003424 4 1 -0.000013547 -0.000009896 0.000011872 5 6 0.000024957 0.000018778 -0.000045930 6 1 0.000011606 0.000008540 -0.000000639 7 6 0.000064667 0.000058199 0.000023108 8 1 0.000004967 -0.000026446 0.000006653 9 1 -0.000017469 0.000007320 0.000010219 10 1 0.000004942 0.000001093 0.000010188 11 6 -0.000010069 -0.000011656 -0.000019330 12 1 -0.000006879 0.000004881 0.000008389 13 1 0.000004226 0.000003105 0.000010463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080613 RMS 0.000025474 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000081( 1) -0.000064( 14) -0.000019( 27) 2 O 0.000004( 2) 0.000003( 15) 0.000008( 28) 3 H 0.000010( 3) 0.000008( 16) -0.000003( 29) 4 H -0.000014( 4) -0.000010( 17) 0.000012( 30) 5 C 0.000025( 5) 0.000019( 18) -0.000046( 31) 6 H 0.000012( 6) 0.000009( 19) -0.000001( 32) 7 C 0.000065( 7) 0.000058( 20) 0.000023( 33) 8 H 0.000005( 8) -0.000026( 21) 0.000007( 34) 9 H -0.000017( 9) 0.000007( 22) 0.000010( 35) 10 H 0.000005( 10) 0.000001( 23) 0.000010( 36) 11 C -0.000010( 11) -0.000012( 24) -0.000019( 37) 12 H -0.000007( 12) 0.000005( 25) 0.000008( 38) 13 H 0.000004( 13) 0.000003( 26) 0.000010( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000080613 RMS 0.000025474 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5064532098 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 175.5064532098 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) = -232.470479187 A.U. after 9 cycles Convg = 0.4863D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13728 -10.27550 -10.19491 -10.19367 -10.17026 Alpha occ. eigenvalues -- -1.03666 -0.78149 -0.73708 -0.63686 -0.52230 Alpha occ. eigenvalues -- -0.46851 -0.46822 -0.43794 -0.42273 -0.40437 Alpha occ. eigenvalues -- -0.36106 -0.35799 -0.35790 -0.34065 -0.24473 Alpha virt. eigenvalues -- -0.01121 0.08393 0.12289 0.14786 0.15006 Alpha virt. eigenvalues -- 0.16131 0.16965 0.18015 0.19995 0.21896 Alpha virt. eigenvalues -- 0.23827 0.29869 0.33567 0.48746 0.53653 Alpha virt. eigenvalues -- 0.54674 0.54699 0.59318 0.61703 0.63057 Alpha virt. eigenvalues -- 0.63372 0.69634 0.75895 0.78649 0.79356 Alpha virt. eigenvalues -- 0.83735 0.86360 0.87846 0.88930 0.90342 Alpha virt. eigenvalues -- 0.90731 0.92999 0.95428 0.96117 0.98086 Alpha virt. eigenvalues -- 1.04701 1.09562 1.13599 1.38579 1.40679 Alpha virt. eigenvalues -- 1.42355 1.51782 1.57346 1.68579 1.77569 Alpha virt. eigenvalues -- 1.77834 1.78643 1.86432 1.89718 1.90886 Alpha virt. eigenvalues -- 1.97232 1.97378 2.08820 2.09487 2.17036 Alpha virt. eigenvalues -- 2.23950 2.29516 2.32304 2.32745 2.40769 Alpha virt. eigenvalues -- 2.50165 2.55869 2.60448 2.77315 2.96418 Alpha virt. eigenvalues -- 3.00485 3.95451 4.09281 4.23697 4.36627 Alpha virt. eigenvalues -- 4.49590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.468226 0.608657 -0.022009 -0.017744 0.323394 -0.022297 2 O 0.608657 7.975905 0.001256 0.006397 -0.080498 0.001392 3 H -0.022009 0.001256 0.549765 -0.022278 0.351633 -0.028095 4 H -0.017744 0.006397 -0.022278 0.533506 0.344912 -0.022489 5 C 0.323394 -0.080498 0.351633 0.344912 5.371014 0.351404 6 H -0.022297 0.001392 -0.028095 -0.022489 0.351404 0.551005 7 C 0.291602 -0.098046 0.003997 0.006263 -0.145934 0.004224 8 H -0.026822 0.001176 -0.000267 -0.000138 0.002479 0.001325 9 H -0.027424 0.001269 0.001260 -0.000116 0.002741 -0.000337 10 H -0.003840 0.003338 -0.000011 -0.000001 0.000215 -0.000002 11 C -0.027954 0.008409 -0.000088 -0.000174 0.006023 -0.000074 12 H -0.003924 0.003572 -0.000002 0.000000 0.000227 -0.000013 13 H 0.004480 0.000524 -0.000004 0.000001 -0.000079 -0.000004 7 8 9 10 11 12 1 C 0.291602 -0.026822 -0.027424 -0.003840 -0.027954 -0.003924 2 O -0.098046 0.001176 0.001269 0.003338 0.008409 0.003572 3 H 0.003997 -0.000267 0.001260 -0.000011 -0.000088 -0.000002 4 H 0.006263 -0.000138 -0.000116 -0.000001 -0.000174 0.000000 5 C -0.145934 0.002479 0.002741 0.000215 0.006023 0.000227 6 H 0.004224 0.001325 -0.000337 -0.000002 -0.000074 -0.000013 7 C 5.332261 0.354762 0.355167 -0.035418 0.344381 -0.035325 8 H 0.354762 0.578786 -0.034198 0.004682 -0.032367 -0.003732 9 H 0.355167 -0.034198 0.579608 -0.003766 -0.032640 0.004686 10 H -0.035418 0.004682 -0.003766 0.545320 0.384932 -0.028084 11 C 0.344381 -0.032367 -0.032640 0.384932 5.030166 0.384798 12 H -0.035325 -0.003732 0.004686 -0.028084 0.384798 0.544404 13 H -0.029350 -0.002527 -0.002467 -0.029882 0.367566 -0.029813 13 1 C 0.004480 2 O 0.000524 3 H -0.000004 4 H 0.000001 5 C -0.000079 6 H -0.000004 7 C -0.029350 8 H -0.002527 9 H -0.002467 10 H -0.029882 11 C 0.367566 12 H -0.029813 13 H 0.574208 Mulliken atomic charges: 1 1 C 0.455655 2 O -0.433352 3 H 0.164842 4 H 0.171860 5 C -0.527531 6 H 0.163961 7 C -0.348584 8 H 0.156841 9 H 0.156218 10 H 0.162516 11 C -0.432978 12 H 0.163206 13 H 0.147347 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.455655 2 O -0.433352 3 H 0.000000 4 H 0.000000 5 C -0.026869 6 H 0.000000 7 C -0.035525 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.040090 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.743348 2 O -0.627915 3 H 0.009998 4 H -0.002927 5 C -0.106364 6 H 0.009734 7 C -0.024976 8 H -0.021819 9 H -0.021957 10 H -0.005830 11 C 0.075944 12 H -0.004775 13 H -0.022460 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.743348 2 O -0.627915 3 H 0.000000 4 H 0.000000 5 C -0.089560 6 H 0.000000 7 C -0.068753 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.042879 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 491.3609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0122 Y= -2.6766 Z= 0.0031 Tot= 2.6766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8480 YY= -34.6497 ZZ= -30.2751 XY= -1.0451 XZ= 0.0156 YZ= 0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7429 YY= -3.0588 ZZ= 1.3159 XY= -1.0451 XZ= 0.0156 YZ= 0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4665 YYY= -1.1816 ZZZ= 0.0281 XYY= -1.0436 XXY= 1.2609 XXZ= -0.0039 XZZ= 0.7560 YZZ= 1.1116 YYZ= -0.0230 XYZ= -0.0158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.1505 YYYY= -162.1806 ZZZZ= -48.4604 XXXY= 7.0998 XXXZ= 0.0259 YYYX= -0.5982 YYYZ= 0.0092 ZZZX= 0.0670 ZZZY= -0.0068 XXYY= -98.5841 XXZZ= -81.3147 YYZZ= -31.0983 XXYZ= -0.0464 YYXZ= -0.0039 ZZXY= -1.6279 N-N= 1.755064532098D+02 E-N=-8.917671060755D+02 KE= 2.302536159264D+02 Exact polarizability: 49.762 -0.901 46.984 0.022 0.000 35.918 Approx polarizability: 56.499 -1.302 74.647 0.040 -0.015 51.166 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002205289 -0.000024060 -0.000000999 2 8 0.001246942 -0.000056988 0.000000495 3 1 -0.000076872 -0.000018007 0.000028145 4 1 0.000098991 0.000177639 -0.000003113 5 6 0.000685200 -0.000261494 0.000009043 6 1 -0.000075778 -0.000013550 -0.000031678 7 6 0.000371280 0.000321539 -0.000005940 8 1 0.000011566 -0.000077191 -0.000027619 9 1 0.000011203 -0.000077757 0.000033761 10 1 -0.000079108 -0.000087546 -0.000036030 11 6 -0.000123687 0.000011247 0.000005617 12 1 -0.000089490 -0.000091979 0.000027503 13 1 0.000225041 0.000198147 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205289 RMS 0.000435846 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5064532098 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 175.5064532098 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) = -232.470816355 A.U. after 9 cycles Convg = 0.4947D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13465 -10.27283 -10.19727 -10.18486 -10.18151 Alpha occ. eigenvalues -- -1.03408 -0.78394 -0.73313 -0.64191 -0.52114 Alpha occ. eigenvalues -- -0.46956 -0.46682 -0.43422 -0.41963 -0.40246 Alpha occ. eigenvalues -- -0.36568 -0.36265 -0.36050 -0.34225 -0.24217 Alpha virt. eigenvalues -- -0.00832 0.08520 0.12080 0.14539 0.15553 Alpha virt. eigenvalues -- 0.16016 0.17111 0.17669 0.19092 0.22144 Alpha virt. eigenvalues -- 0.23340 0.29992 0.33764 0.48659 0.53184 Alpha virt. eigenvalues -- 0.54887 0.55079 0.59065 0.61545 0.62828 Alpha virt. eigenvalues -- 0.63399 0.70027 0.75954 0.78506 0.79524 Alpha virt. eigenvalues -- 0.84008 0.85700 0.87998 0.88738 0.90351 Alpha virt. eigenvalues -- 0.90736 0.93340 0.95329 0.96129 0.97481 Alpha virt. eigenvalues -- 1.04774 1.09258 1.13757 1.38414 1.41018 Alpha virt. eigenvalues -- 1.42797 1.51705 1.56957 1.68412 1.77667 Alpha virt. eigenvalues -- 1.78207 1.78556 1.86402 1.89948 1.91006 Alpha virt. eigenvalues -- 1.96884 1.97193 2.08809 2.09682 2.17548 Alpha virt. eigenvalues -- 2.24064 2.29454 2.31435 2.32236 2.41008 Alpha virt. eigenvalues -- 2.50219 2.55773 2.60682 2.77238 2.96679 Alpha virt. eigenvalues -- 3.00714 3.95675 4.09380 4.23512 4.36694 Alpha virt. eigenvalues -- 4.49440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.466407 0.607512 -0.022985 -0.018619 0.335623 -0.023340 2 O 0.607512 7.977477 0.001274 0.005684 -0.079341 0.001411 3 H -0.022985 0.001274 0.543981 -0.021150 0.352867 -0.027702 4 H -0.018619 0.005684 -0.021150 0.512414 0.350183 -0.021377 5 C 0.335623 -0.079341 0.352867 0.350183 5.349630 0.352698 6 H -0.023340 0.001411 -0.027702 -0.021377 0.352698 0.545365 7 C 0.282140 -0.098974 0.003749 0.006136 -0.145060 0.003980 8 H -0.025510 0.001163 -0.000266 -0.000133 0.002498 0.001334 9 H -0.026033 0.001254 0.001284 -0.000114 0.002739 -0.000334 10 H -0.003592 0.003609 -0.000012 -0.000001 0.000219 -0.000002 11 C -0.026446 0.009059 -0.000089 -0.000174 0.006097 -0.000073 12 H -0.003661 0.003861 -0.000002 0.000000 0.000232 -0.000014 13 H 0.004493 0.000554 -0.000004 0.000001 -0.000075 -0.000005 7 8 9 10 11 12 1 C 0.282140 -0.025510 -0.026033 -0.003592 -0.026446 -0.003661 2 O -0.098974 0.001163 0.001254 0.003609 0.009059 0.003861 3 H 0.003749 -0.000266 0.001284 -0.000012 -0.000089 -0.000002 4 H 0.006136 -0.000133 -0.000114 -0.000001 -0.000174 0.000000 5 C -0.145060 0.002498 0.002739 0.000219 0.006097 0.000232 6 H 0.003980 0.001334 -0.000334 -0.000002 -0.000073 -0.000014 7 C 5.342110 0.355169 0.355521 -0.035089 0.341549 -0.035034 8 H 0.355169 0.577412 -0.033864 0.004708 -0.033202 -0.003705 9 H 0.355521 -0.033864 0.578113 -0.003738 -0.033465 0.004712 10 H -0.035089 0.004708 -0.003738 0.550299 0.384170 -0.028370 11 C 0.341549 -0.033202 -0.033465 0.384170 5.037852 0.384029 12 H -0.035034 -0.003705 0.004712 -0.028370 0.384029 0.549439 13 H -0.030037 -0.002503 -0.002443 -0.031438 0.363374 -0.031369 13 1 C 0.004493 2 O 0.000554 3 H -0.000004 4 H 0.000001 5 C -0.000075 6 H -0.000005 7 C -0.030037 8 H -0.002503 9 H -0.002443 10 H -0.031438 11 C 0.363374 12 H -0.031369 13 H 0.598422 Mulliken atomic charges: 1 1 C 0.454011 2 O -0.434544 3 H 0.169056 4 H 0.187151 5 C -0.528308 6 H 0.168060 7 C -0.346159 8 H 0.156899 9 H 0.156367 10 H 0.159236 11 C -0.432681 12 H 0.159882 13 H 0.131030 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454011 2 O -0.434544 3 H 0.000000 4 H 0.000000 5 C -0.004042 6 H 0.000000 7 C -0.032892 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.017467 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.745748 2 O -0.630214 3 H 0.015569 4 H 0.011165 5 C -0.111591 6 H 0.015160 7 C -0.027160 8 H -0.021662 9 H -0.021720 10 H -0.009650 11 C 0.080811 12 H -0.008579 13 H -0.037876 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.745748 2 O -0.630214 3 H 0.000000 4 H 0.000000 5 C -0.069697 6 H 0.000000 7 C -0.070543 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.024706 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 491.4022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4656 Y= -2.6852 Z= 0.0033 Tot= 2.7253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9051 YY= -34.6534 ZZ= -30.2698 XY= -1.1751 XZ= 0.0159 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7044 YY= -3.0440 ZZ= 1.3396 XY= -1.1751 XZ= 0.0159 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7984 YYY= -1.2315 ZZZ= 0.0295 XYY= -0.4729 XXY= 1.3766 XXZ= -0.0045 XZZ= 1.0626 YZZ= 1.0464 YYZ= -0.0224 XYZ= -0.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.3781 YYYY= -162.1582 ZZZZ= -48.4433 XXXY= 5.8477 XXXZ= 0.0277 YYYX= -0.9601 YYYZ= 0.0090 ZZZX= 0.0735 ZZZY= -0.0105 XXYY= -98.6680 XXZZ= -81.3317 YYZZ= -31.0612 XXYZ= -0.0542 YYXZ= -0.0064 ZZXY= -1.7285 N-N= 1.755064532098D+02 E-N=-8.917644084013D+02 KE= 2.302526177200D+02 Exact polarizability: 49.723 -0.903 46.962 0.025 0.000 35.912 Approx polarizability: 56.444 -1.270 74.578 0.043 -0.016 51.155 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002008289 -0.000022595 0.000020085 2 8 -0.001244572 0.000075994 -0.000000853 3 1 0.000105565 0.000011311 -0.000026189 4 1 -0.000111682 -0.000145022 0.000004551 5 6 -0.000611279 0.000161987 -0.000012732 6 1 0.000107954 0.000012619 0.000025841 7 6 -0.000210012 -0.000272903 -0.000020633 8 1 -0.000032193 0.000088724 0.000073700 9 1 -0.000032811 0.000096041 -0.000061701 10 1 0.000084880 0.000109376 0.000043374 11 6 0.000097906 -0.000036863 0.000003142 12 1 0.000080093 0.000108923 -0.000047054 13 1 -0.000242139 -0.000187593 -0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008289 RMS 0.000403214 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5064532098 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 175.5064532098 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) = -232.472635982 A.U. after 9 cycles Convg = 0.4640D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13647 -10.27429 -10.19355 -10.18845 -10.17557 Alpha occ. eigenvalues -- -1.03609 -0.78130 -0.73413 -0.63859 -0.52093 Alpha occ. eigenvalues -- -0.46756 -0.46665 -0.43600 -0.41996 -0.40287 Alpha occ. eigenvalues -- -0.36215 -0.36049 -0.35871 -0.34162 -0.24390 Alpha virt. eigenvalues -- -0.00959 0.08804 0.12278 0.14905 0.15448 Alpha virt. eigenvalues -- 0.16073 0.17569 0.17754 0.19566 0.22143 Alpha virt. eigenvalues -- 0.23642 0.30051 0.33621 0.48850 0.53545 Alpha virt. eigenvalues -- 0.54895 0.54929 0.59378 0.61722 0.62978 Alpha virt. eigenvalues -- 0.63443 0.69767 0.76056 0.78696 0.79513 Alpha virt. eigenvalues -- 0.84070 0.86167 0.87677 0.88978 0.90565 Alpha virt. eigenvalues -- 0.90635 0.93448 0.95593 0.96107 0.97769 Alpha virt. eigenvalues -- 1.04594 1.09388 1.13544 1.38573 1.40983 Alpha virt. eigenvalues -- 1.42569 1.51802 1.57177 1.68506 1.77549 Alpha virt. eigenvalues -- 1.78039 1.78650 1.86450 1.89959 1.90899 Alpha virt. eigenvalues -- 1.97110 1.97364 2.08873 2.09655 2.17399 Alpha virt. eigenvalues -- 2.24156 2.29579 2.31920 2.32511 2.40991 Alpha virt. eigenvalues -- 2.50272 2.55896 2.60500 2.77349 2.96377 Alpha virt. eigenvalues -- 3.00594 3.95445 4.09420 4.23686 4.36736 Alpha virt. eigenvalues -- 4.49619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.464838 0.606015 -0.022297 -0.018839 0.332637 -0.022602 2 O 0.606015 7.987675 0.001289 0.005974 -0.080063 0.001422 3 H -0.022297 0.001289 0.539765 -0.021935 0.353476 -0.026850 4 H -0.018839 0.005974 -0.021935 0.530817 0.346677 -0.022134 5 C 0.332637 -0.080063 0.353476 0.346677 5.353263 0.353354 6 H -0.022602 0.001422 -0.026850 -0.022134 0.353354 0.540719 7 C 0.290899 -0.098506 0.003628 0.006250 -0.142911 0.003850 8 H -0.026012 0.001192 -0.000246 -0.000134 0.002260 0.001292 9 H -0.026564 0.001282 0.001235 -0.000114 0.002507 -0.000312 10 H -0.003808 0.003551 -0.000011 -0.000001 0.000213 -0.000002 11 C -0.027420 0.008558 -0.000086 -0.000178 0.006047 -0.000072 12 H -0.003892 0.003799 -0.000002 0.000000 0.000225 -0.000013 13 H 0.004396 0.000535 -0.000004 0.000001 -0.000075 -0.000004 7 8 9 10 11 12 1 C 0.290899 -0.026012 -0.026564 -0.003808 -0.027420 -0.003892 2 O -0.098506 0.001192 0.001282 0.003551 0.008558 0.003799 3 H 0.003628 -0.000246 0.001235 -0.000011 -0.000086 -0.000002 4 H 0.006250 -0.000134 -0.000114 -0.000001 -0.000178 0.000000 5 C -0.142911 0.002260 0.002507 0.000213 0.006047 0.000225 6 H 0.003850 0.001292 -0.000312 -0.000002 -0.000072 -0.000013 7 C 5.328042 0.356508 0.356926 -0.035355 0.343294 -0.035289 8 H 0.356508 0.569624 -0.032812 0.004686 -0.032762 -0.003702 9 H 0.356926 -0.032812 0.570184 -0.003735 -0.033016 0.004690 10 H -0.035355 0.004686 -0.003735 0.555059 0.383395 -0.029188 11 C 0.343294 -0.032762 -0.033016 0.383395 5.034603 0.383228 12 H -0.035289 -0.003702 0.004690 -0.029188 0.383228 0.554389 13 H -0.029188 -0.002466 -0.002408 -0.030553 0.367262 -0.030504 13 1 C 0.004396 2 O 0.000535 3 H -0.000004 4 H 0.000001 5 C -0.000075 6 H -0.000004 7 C -0.029188 8 H -0.002466 9 H -0.002408 10 H -0.030553 11 C 0.367262 12 H -0.030504 13 H 0.578043 Mulliken atomic charges: 1 1 C 0.452647 2 O -0.442725 3 H 0.172039 4 H 0.173616 5 C -0.527610 6 H 0.171351 7 C -0.348148 8 H 0.162574 9 H 0.162135 10 H 0.155749 11 C -0.432853 12 H 0.156259 13 H 0.144965 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.452647 2 O -0.442725 3 H 0.000000 4 H 0.000000 5 C -0.010605 6 H 0.000000 7 C -0.023439 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.024121 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.749226 2 O -0.640395 3 H 0.017510 4 H -0.000152 5 C -0.111319 6 H 0.017357 7 C -0.031030 8 H -0.016115 9 H -0.016110 10 H -0.011995 11 C 0.079936 12 H -0.011047 13 H -0.025867 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.749226 2 O -0.640395 3 H 0.000000 4 H 0.000000 5 C -0.076603 6 H 0.000000 7 C -0.063256 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.031028 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 491.2975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2311 Y= -2.9064 Z= 0.0032 Tot= 2.9155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8525 YY= -34.5961 ZZ= -30.2389 XY= -1.1111 XZ= 0.0164 YZ= 0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7100 YY= -3.0336 ZZ= 1.3236 XY= -1.1111 XZ= 0.0164 YZ= 0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5366 YYY= -1.8991 ZZZ= 0.0278 XYY= -0.7400 XXY= 0.6699 XXZ= -0.0032 XZZ= 1.0026 YZZ= 0.8716 YYZ= -0.0228 XYZ= -0.0159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.4821 YYYY= -161.9083 ZZZZ= -48.3433 XXXY= 6.5808 XXXZ= 0.0334 YYYX= -0.8449 YYYZ= 0.0125 ZZZX= 0.0752 ZZZY= -0.0071 XXYY= -98.2963 XXZZ= -81.2955 YYZZ= -30.9211 XXYZ= -0.0458 YYXZ= -0.0089 ZZXY= -1.6731 N-N= 1.755064532098D+02 E-N=-8.917923854388D+02 KE= 2.302536464693D+02 Exact polarizability: 49.735 -0.891 46.907 0.023 -0.002 35.864 Approx polarizability: 56.467 -1.255 74.402 0.041 -0.018 51.090 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077273 -0.001967623 0.000011380 2 8 -0.000034657 0.001843192 -0.000001016 3 1 0.000003159 -0.000056404 -0.000167185 4 1 0.000070302 0.000033225 -0.000000775 5 6 -0.000280569 0.000058903 -0.000010705 6 1 0.000008426 -0.000041050 0.000172199 7 6 0.000401346 0.000190718 -0.000006418 8 1 -0.000054101 0.000007306 0.000223155 9 1 -0.000058178 0.000017792 -0.000217489 10 1 -0.000014828 0.000018365 0.000166945 11 6 -0.000093049 -0.000196585 0.000001971 12 1 -0.000022590 0.000022375 -0.000174114 13 1 0.000152010 0.000069785 0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967623 RMS 0.000449028 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5064532098 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 175.5064532098 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) = -232.468649691 A.U. after 9 cycles Convg = 0.4631D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13546 -10.27403 -10.19740 -10.19132 -10.17619 Alpha occ. eigenvalues -- -1.03465 -0.78373 -0.73627 -0.64027 -0.52246 Alpha occ. eigenvalues -- -0.47004 -0.46824 -0.43593 -0.42260 -0.40354 Alpha occ. eigenvalues -- -0.36389 -0.36170 -0.35920 -0.34213 -0.24300 Alpha virt. eigenvalues -- -0.00993 0.08204 0.12124 0.14520 0.15415 Alpha virt. eigenvalues -- 0.15817 0.16977 0.17256 0.19519 0.21885 Alpha virt. eigenvalues -- 0.23504 0.29790 0.33709 0.48567 0.53409 Alpha virt. eigenvalues -- 0.54689 0.54775 0.59003 0.61546 0.62848 Alpha virt. eigenvalues -- 0.63306 0.69893 0.75812 0.78454 0.79341 Alpha virt. eigenvalues -- 0.83724 0.85970 0.88146 0.88703 0.90423 Alpha virt. eigenvalues -- 0.90484 0.92982 0.95340 0.95829 0.97773 Alpha virt. eigenvalues -- 1.04875 1.09424 1.13815 1.38428 1.40712 Alpha virt. eigenvalues -- 1.42577 1.51689 1.57126 1.68482 1.77691 Alpha virt. eigenvalues -- 1.78012 1.78539 1.86390 1.89775 1.90929 Alpha virt. eigenvalues -- 1.97006 1.97202 2.08759 2.09515 2.17186 Alpha virt. eigenvalues -- 2.23859 2.29426 2.31818 2.32432 2.40776 Alpha virt. eigenvalues -- 2.50112 2.55742 2.60630 2.77198 2.96720 Alpha virt. eigenvalues -- 3.00604 3.95682 4.09258 4.23520 4.36582 Alpha virt. eigenvalues -- 4.49401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.469350 0.610055 -0.022708 -0.017578 0.326808 -0.023047 2 O 0.610055 7.965783 0.001241 0.006088 -0.079745 0.001381 3 H -0.022708 0.001241 0.554055 -0.021488 0.350994 -0.028961 4 H -0.017578 0.006088 -0.021488 0.514938 0.348596 -0.021727 5 C 0.326808 -0.079745 0.350994 0.348596 5.366868 0.350710 6 H -0.023047 0.001381 -0.028961 -0.021727 0.350710 0.555736 7 C 0.283057 -0.098488 0.004120 0.006150 -0.148165 0.004355 8 H -0.026316 0.001147 -0.000289 -0.000137 0.002719 0.001367 9 H -0.026888 0.001240 0.001310 -0.000117 0.002975 -0.000361 10 H -0.003634 0.003391 -0.000012 -0.000001 0.000221 -0.000002 11 C -0.027004 0.008908 -0.000090 -0.000170 0.006074 -0.000075 12 H -0.003703 0.003630 -0.000002 0.000000 0.000233 -0.000013 13 H 0.004581 0.000543 -0.000004 0.000001 -0.000079 -0.000005 7 8 9 10 11 12 1 C 0.283057 -0.026316 -0.026888 -0.003634 -0.027004 -0.003703 2 O -0.098488 0.001147 0.001240 0.003391 0.008908 0.003630 3 H 0.004120 -0.000289 0.001310 -0.000012 -0.000090 -0.000002 4 H 0.006150 -0.000137 -0.000117 -0.000001 -0.000170 0.000000 5 C -0.148165 0.002719 0.002975 0.000221 0.006074 0.000233 6 H 0.004355 0.001367 -0.000361 -0.000002 -0.000075 -0.000013 7 C 5.345998 0.353347 0.353681 -0.035137 0.342916 -0.035055 8 H 0.353347 0.586696 -0.035262 0.004702 -0.032802 -0.003732 9 H 0.353681 -0.035262 0.587665 -0.003767 -0.033084 0.004706 10 H -0.035137 0.004702 -0.003767 0.540628 0.385662 -0.027277 11 C 0.342916 -0.032802 -0.033084 0.385662 5.033078 0.385551 12 H -0.035055 -0.003732 0.004706 -0.027277 0.385551 0.539526 13 H -0.030209 -0.002566 -0.002504 -0.030755 0.363805 -0.030667 13 1 C 0.004581 2 O 0.000543 3 H -0.000004 4 H 0.000001 5 C -0.000079 6 H -0.000005 7 C -0.030209 8 H -0.002566 9 H -0.002504 10 H -0.030755 11 C 0.363805 12 H -0.030667 13 H 0.594401 Mulliken atomic charges: 1 1 C 0.457026 2 O -0.425174 3 H 0.161833 4 H 0.185444 5 C -0.528207 6 H 0.160641 7 C -0.346568 8 H 0.151124 9 H 0.150406 10 H 0.165980 11 C -0.432768 12 H 0.166805 13 H 0.133459 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.457026 2 O -0.425174 3 H 0.000000 4 H 0.000000 5 C -0.020289 6 H 0.000000 7 C -0.045038 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.033476 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.739852 2 O -0.617722 3 H 0.008013 4 H 0.008454 5 C -0.106564 6 H 0.007490 7 C -0.021059 8 H -0.027419 9 H -0.027622 10 H -0.003522 11 C 0.076862 12 H -0.002347 13 H -0.034416 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.739852 2 O -0.617722 3 H 0.000000 4 H 0.000000 5 C -0.082607 6 H 0.000000 7 C -0.076100 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.036577 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 491.4651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2224 Y= -2.4551 Z= 0.0032 Tot= 2.4652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8981 YY= -34.7081 ZZ= -30.3066 XY= -1.1081 XZ= 0.0151 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7395 YY= -3.0705 ZZ= 1.3310 XY= -1.1081 XZ= 0.0151 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7282 YYY= -0.5124 ZZZ= 0.0298 XYY= -0.7768 XXY= 1.9674 XXZ= -0.0052 XZZ= 0.8161 YZZ= 1.2873 YYZ= -0.0225 XYZ= -0.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.0031 YYYY= -162.4371 ZZZZ= -48.5631 XXXY= 6.3758 XXXZ= 0.0201 YYYX= -0.7118 YYYZ= 0.0057 ZZZX= 0.0653 ZZZY= -0.0103 XXYY= -98.9545 XXZZ= -81.3517 YYZZ= -31.2409 XXYZ= -0.0549 YYXZ= -0.0014 ZZXY= -1.6822 N-N= 1.755064532098D+02 E-N=-8.917390538349D+02 KE= 2.302525044625D+02 Exact polarizability: 49.733 -0.913 47.036 0.024 0.002 35.968 Approx polarizability: 56.452 -1.317 74.817 0.041 -0.013 51.232 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121498 0.001890324 0.000007753 2 8 0.000041059 -0.001785864 0.000000679 3 1 0.000024058 0.000039126 0.000169371 4 1 -0.000101712 -0.000001160 0.000002285 5 6 0.000342740 -0.000139721 0.000007320 6 1 0.000022594 0.000028990 -0.000178728 7 6 -0.000234103 -0.000115308 -0.000020258 8 1 0.000032730 -0.000012363 -0.000180052 9 1 0.000035735 -0.000016469 0.000192709 10 1 0.000021210 0.000013786 -0.000159129 11 6 0.000070125 0.000152717 0.000006866 12 1 0.000013656 0.000005189 0.000153917 13 1 -0.000146594 -0.000059247 -0.000002733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890324 RMS 0.000430701 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5064532098 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 175.5064532098 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) = -232.470620715 A.U. after 8 cycles Convg = 0.7004D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13596 -10.27416 -10.19546 -10.18990 -10.17590 Alpha occ. eigenvalues -- -1.03536 -0.78251 -0.73521 -0.63944 -0.52168 Alpha occ. eigenvalues -- -0.46879 -0.46744 -0.43594 -0.42129 -0.40323 Alpha occ. eigenvalues -- -0.36305 -0.36111 -0.35893 -0.34190 -0.24345 Alpha virt. eigenvalues -- -0.00976 0.08499 0.12202 0.14724 0.15451 Alpha virt. eigenvalues -- 0.15893 0.17264 0.17538 0.19537 0.22015 Alpha virt. eigenvalues -- 0.23573 0.29921 0.33665 0.48708 0.53477 Alpha virt. eigenvalues -- 0.54807 0.54839 0.59190 0.61630 0.62910 Alpha virt. eigenvalues -- 0.63377 0.69830 0.75935 0.78571 0.79435 Alpha virt. eigenvalues -- 0.83889 0.86069 0.87912 0.88848 0.90465 Alpha virt. eigenvalues -- 0.90578 0.93216 0.95475 0.95966 0.97762 Alpha virt. eigenvalues -- 1.04733 1.09410 1.13678 1.38501 1.40848 Alpha virt. eigenvalues -- 1.42572 1.51747 1.57151 1.68493 1.77619 Alpha virt. eigenvalues -- 1.78028 1.78595 1.86419 1.89867 1.90914 Alpha virt. eigenvalues -- 1.97057 1.97283 2.08814 2.09586 2.17291 Alpha virt. eigenvalues -- 2.24008 2.29502 2.31867 2.32472 2.40883 Alpha virt. eigenvalues -- 2.50192 2.55819 2.60565 2.77273 2.96549 Alpha virt. eigenvalues -- 3.00599 3.95564 4.09339 4.23602 4.36658 Alpha virt. eigenvalues -- 4.49510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.466985 0.608060 -0.022798 -0.018210 0.329709 -0.022545 2 O 0.608060 7.976699 0.001322 0.006036 -0.079902 0.001345 3 H -0.022798 0.001322 0.557291 -0.022418 0.350268 -0.027910 4 H -0.018210 0.006036 -0.022418 0.522633 0.347719 -0.021220 5 C 0.329709 -0.079902 0.350268 0.347719 5.360062 0.353915 6 H -0.022545 0.001345 -0.027910 -0.021220 0.353915 0.538160 7 C 0.287060 -0.098495 0.003823 0.006196 -0.145502 0.004154 8 H -0.025883 0.001113 -0.000267 -0.000131 0.002512 0.001303 9 H -0.027006 0.001320 0.001298 -0.000120 0.002707 -0.000336 10 H -0.003746 0.003510 -0.000012 -0.000001 0.000221 -0.000002 11 C -0.027209 0.008735 -0.000091 -0.000174 0.006061 -0.000072 12 H -0.003769 0.003674 -0.000002 0.000000 0.000225 -0.000013 13 H 0.004486 0.000539 -0.000004 0.000001 -0.000077 -0.000004 7 8 9 10 11 12 1 C 0.287060 -0.025883 -0.027006 -0.003746 -0.027209 -0.003769 2 O -0.098495 0.001113 0.001320 0.003510 0.008735 0.003674 3 H 0.003823 -0.000267 0.001298 -0.000012 -0.000091 -0.000002 4 H 0.006196 -0.000131 -0.000120 -0.000001 -0.000174 0.000000 5 C -0.145502 0.002512 0.002707 0.000221 0.006061 0.000225 6 H 0.004154 0.001303 -0.000336 -0.000002 -0.000072 -0.000013 7 C 5.336844 0.356842 0.353395 -0.035895 0.343159 -0.034539 8 H 0.356842 0.568003 -0.034011 0.004704 -0.032044 -0.003659 9 H 0.353395 -0.034011 0.588933 -0.003812 -0.033805 0.004688 10 H -0.035895 0.004704 -0.003812 0.558201 0.383070 -0.028234 11 C 0.343159 -0.032044 -0.033805 0.383070 5.033832 0.385748 12 H -0.034539 -0.003659 0.004688 -0.028234 0.385748 0.536888 13 H -0.029693 -0.002559 -0.002410 -0.031470 0.365600 -0.029781 13 1 C 0.004486 2 O 0.000539 3 H -0.000004 4 H 0.000001 5 C -0.000077 6 H -0.000004 7 C -0.029693 8 H -0.002559 9 H -0.002410 10 H -0.031470 11 C 0.365600 12 H -0.029781 13 H 0.586087 Mulliken atomic charges: 1 1 C 0.454865 2 O -0.433956 3 H 0.159499 4 H 0.179688 5 C -0.527916 6 H 0.173224 7 C -0.347351 8 H 0.164076 9 H 0.149159 10 H 0.153466 11 C -0.432811 12 H 0.168773 13 H 0.139284 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454865 2 O -0.433956 3 H 0.000000 4 H 0.000000 5 C -0.015505 6 H 0.000000 7 C -0.034116 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.028712 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.744553 2 O -0.629062 3 H 0.007095 4 H 0.004259 5 C -0.108880 6 H 0.017889 7 C -0.026098 8 H -0.016375 9 H -0.027134 10 H -0.013446 11 C 0.078443 12 H -0.001153 13 H -0.030091 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.744553 2 O -0.629062 3 H 0.000000 4 H 0.000000 5 C -0.079636 6 H 0.000000 7 C -0.069607 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.033752 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 491.3816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2266 Y= -2.6808 Z= -0.1693 Tot= 2.6957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8750 YY= -34.6509 ZZ= -30.2747 XY= -1.1087 XZ= 0.0372 YZ= 0.0760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7252 YY= -3.0507 ZZ= 1.3255 XY= -1.1087 XZ= 0.0372 YZ= 0.0760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6327 YYY= -1.2061 ZZZ= -0.3162 XYY= -0.7581 XXY= 1.3192 XXZ= -0.5393 XZZ= 0.9079 YZZ= 1.0787 YYZ= -0.2893 XYZ= 0.0943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.7272 YYYY= -162.1676 ZZZZ= -48.4620 XXXY= 6.4882 XXXZ= 0.1321 YYYX= -0.7822 YYYZ= 0.2723 ZZZX= 0.1295 ZZZY= 0.1745 XXYY= -98.6182 XXZZ= -81.3390 YYZZ= -31.0802 XXYZ= 0.0965 YYXZ= -0.0254 ZZXY= -1.6710 N-N= 1.755064532098D+02 E-N=-8.917656078512D+02 KE= 2.302530717694D+02 Exact polarizability: 49.731 -0.903 46.970 0.026 -0.052 35.918 Approx polarizability: 56.455 -1.286 74.605 0.049 -0.094 51.164 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110883 -0.000027075 -0.000175548 2 8 0.000004970 0.000006841 0.000505858 3 1 -0.000032909 -0.000164962 0.000073778 4 1 -0.000019556 0.000007030 -0.000145314 5 6 0.000041383 -0.000040585 -0.000132167 6 1 0.000062591 0.000161575 0.000047687 7 6 0.000086347 0.000041268 -0.000308956 8 1 -0.000096517 0.000159808 0.000108712 9 1 0.000073990 -0.000152044 0.000076445 10 1 0.000015493 0.000169403 0.000134030 11 6 -0.000013534 -0.000028789 -0.000154989 12 1 -0.000016208 -0.000145983 0.000097968 13 1 0.000004833 0.000013512 -0.000127504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505858 RMS 0.000135260 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5064532098 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 175.5064532098 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) = -232.470625477 A.U. after 8 cycles Convg = 0.6477D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13596 -10.27417 -10.19549 -10.18987 -10.17587 Alpha occ. eigenvalues -- -1.03537 -0.78252 -0.73519 -0.63943 -0.52169 Alpha occ. eigenvalues -- -0.46879 -0.46744 -0.43594 -0.42124 -0.40323 Alpha occ. eigenvalues -- -0.36301 -0.36114 -0.35890 -0.34190 -0.24346 Alpha virt. eigenvalues -- -0.00976 0.08499 0.12204 0.14728 0.15447 Alpha virt. eigenvalues -- 0.15909 0.17240 0.17548 0.19541 0.22017 Alpha virt. eigenvalues -- 0.23572 0.29921 0.33663 0.48710 0.53475 Alpha virt. eigenvalues -- 0.54784 0.54863 0.59189 0.61636 0.62914 Alpha virt. eigenvalues -- 0.63372 0.69830 0.75935 0.78579 0.79426 Alpha virt. eigenvalues -- 0.83899 0.86069 0.87910 0.88859 0.90488 Alpha virt. eigenvalues -- 0.90549 0.93215 0.95472 0.95968 0.97766 Alpha virt. eigenvalues -- 1.04736 1.09407 1.13677 1.38500 1.40848 Alpha virt. eigenvalues -- 1.42574 1.51745 1.57152 1.68494 1.77622 Alpha virt. eigenvalues -- 1.78024 1.78593 1.86420 1.89868 1.90913 Alpha virt. eigenvalues -- 1.97058 1.97283 2.08817 2.09584 2.17293 Alpha virt. eigenvalues -- 2.24008 2.29502 2.31871 2.32471 2.40883 Alpha virt. eigenvalues -- 2.50191 2.55819 2.60565 2.77273 2.96548 Alpha virt. eigenvalues -- 3.00599 3.95563 4.09339 4.23604 4.36659 Alpha virt. eigenvalues -- 4.49509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.467008 0.608056 -0.022208 -0.018202 0.329783 -0.023104 2 O 0.608056 7.976721 0.001210 0.006030 -0.079909 0.001459 3 H -0.022208 0.001210 0.536613 -0.021016 0.354134 -0.027876 4 H -0.018202 0.006030 -0.021016 0.523007 0.347650 -0.022652 5 C 0.329783 -0.079909 0.354134 0.347650 5.359988 0.350096 6 H -0.023104 0.001459 -0.027876 -0.022652 0.350096 0.558359 7 C 0.287006 -0.098507 0.003916 0.006203 -0.145501 0.004041 8 H -0.026449 0.001227 -0.000267 -0.000140 0.002458 0.001355 9 H -0.026448 0.001205 0.001247 -0.000111 0.002765 -0.000335 10 H -0.003693 0.003431 -0.000011 -0.000001 0.000213 -0.000002 11 C -0.027219 0.008736 -0.000086 -0.000174 0.006059 -0.000076 12 H -0.003822 0.003753 -0.000002 0.000000 0.000233 -0.000014 13 H 0.004489 0.000539 -0.000004 0.000001 -0.000077 -0.000005 7 8 9 10 11 12 1 C 0.287006 -0.026449 -0.026448 -0.003693 -0.027219 -0.003822 2 O -0.098507 0.001227 0.001205 0.003431 0.008736 0.003753 3 H 0.003916 -0.000267 0.001247 -0.000011 -0.000086 -0.000002 4 H 0.006203 -0.000140 -0.000111 -0.000001 -0.000174 0.000000 5 C -0.145501 0.002458 0.002765 0.000213 0.006059 0.000233 6 H 0.004041 0.001355 -0.000335 -0.000002 -0.000076 -0.000014 7 C 5.336959 0.352989 0.357197 -0.034609 0.343156 -0.035816 8 H 0.352989 0.588349 -0.034033 0.004684 -0.033535 -0.003777 9 H 0.357197 -0.034033 0.568934 -0.003691 -0.032310 0.004708 10 H -0.034609 0.004684 -0.003691 0.537576 0.385920 -0.028209 11 C 0.343156 -0.033535 -0.032310 0.385920 5.033798 0.382972 12 H -0.035816 -0.003777 0.004708 -0.028209 0.382972 0.557104 13 H -0.029704 -0.002472 -0.002501 -0.029849 0.365567 -0.031401 13 1 C 0.004489 2 O 0.000539 3 H -0.000004 4 H 0.000001 5 C -0.000077 6 H -0.000005 7 C -0.029704 8 H -0.002472 9 H -0.002501 10 H -0.029849 11 C 0.365567 12 H -0.031401 13 H 0.586245 Mulliken atomic charges: 1 1 C 0.454804 2 O -0.433953 3 H 0.174351 4 H 0.179406 5 C -0.527891 6 H 0.158752 7 C -0.347329 8 H 0.149610 9 H 0.163374 10 H 0.168240 11 C -0.432807 12 H 0.154271 13 H 0.139172 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454804 2 O -0.433953 3 H 0.000000 4 H 0.000000 5 C -0.015382 6 H 0.000000 7 C -0.034345 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.028876 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.744533 2 O -0.629072 3 H 0.018409 4 H 0.004071 5 C -0.108992 6 H 0.006943 7 C -0.025974 8 H -0.027168 9 H -0.016603 10 H -0.002091 11 C 0.078367 12 H -0.012257 13 H -0.030167 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.744533 2 O -0.629072 3 H 0.000000 4 H 0.000000 5 C -0.079569 6 H 0.000000 7 C -0.069744 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.033852 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 491.3807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2269 Y= -2.6808 Z= 0.1757 Tot= 2.6961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8748 YY= -34.6531 ZZ= -30.2715 XY= -1.1098 XZ= -0.0058 YZ= -0.0693 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7250 YY= -3.0533 ZZ= 1.3283 XY= -1.1098 XZ= -0.0058 YZ= -0.0693 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6321 YYY= -1.2056 ZZZ= 0.3737 XYY= -0.7590 XXY= 1.3174 XXZ= 0.5307 XZZ= 0.9110 YZZ= 1.0805 YYZ= 0.2439 XYZ= -0.1270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.7428 YYYY= -162.1758 ZZZZ= -48.4473 XXXY= 6.4754 XXXZ= -0.0786 YYYX= -0.7722 YYYZ= -0.2542 ZZZX= 0.0110 ZZZY= -0.1919 XXYY= -98.6310 XXZZ= -81.3104 YYZZ= -31.0826 XXYZ= -0.1972 YYXZ= 0.0150 ZZXY= -1.6830 N-N= 1.755064532098D+02 E-N=-8.917657863001D+02 KE= 2.302530749377D+02 Exact polarizability: 49.734 -0.902 46.973 0.021 0.052 35.913 Approx polarizability: 56.459 -1.286 74.610 0.033 0.063 51.158 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089652 -0.000029886 0.000194722 2 8 0.000002784 0.000008986 -0.000506216 3 1 0.000059376 0.000154504 -0.000059421 4 1 -0.000014736 0.000013305 0.000146822 5 6 0.000029299 -0.000032721 0.000127553 6 1 -0.000032473 -0.000166117 -0.000065130 7 6 0.000077557 0.000033408 0.000283011 8 1 0.000075100 -0.000154447 -0.000074559 9 1 -0.000096515 0.000164339 -0.000093088 10 1 -0.000008843 -0.000142329 -0.000113263 11 6 -0.000012444 -0.000026078 0.000162953 12 1 0.000007665 0.000168014 -0.000130267 13 1 0.000002882 0.000009024 0.000126884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506216 RMS 0.000133630 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.6004803253D-05 Isotropic polarizability= 44.21 Bohr**3. 1 2 3 1 0.497362D+02 2 -0.901766D+00 0.469709D+02 3 0.234662D-01 0.966676D-05 0.359150D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.0325231054D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 3.6737612981D-04 Max difference in off-diagonal hyperpolarizabilities= 5.3021456237D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.101892D+02 K= 2 block: 1 2 1 0.477160D+00 2 0.587582D+01 -0.342354D+02 K= 3 block: 1 2 3 1 -0.637170D+00 2 -0.171392D+00 -0.937641D+00 3 0.153833D+01 -0.275726D+02 0.138461D+01 Full mass-weighted force constant matrix: Low frequencies --- -1.7809 -0.0010 -0.0006 0.0005 7.7056 10.0665 Low frequencies --- 33.6041 106.7754 201.9973 Diagonal vibrational polarizability: 5.7256288 2.1842362 3.8534009 Diagonal vibrational hyperpolarizability: 7.6863358 -16.7033820 3.0530115 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 -- 33.2406 106.7425 201.9961 Red. masses -- 1.4203 1.3112 1.1206 Frc consts -- 0.0009 0.0088 0.0269 IR Inten -- 0.1289 0.0005 0.1810 Raman Activ -- 0.1034 0.0013 0.0239 Depolar (P) -- 0.7500 0.7445 0.7492 Depolar (U) -- 0.8571 0.8535 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.03 2 8 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 0.02 3 1 0.05 0.35 0.33 0.21 0.41 0.19 -0.06 -0.01 0.04 4 1 0.00 -0.01 -0.23 0.00 -0.01 -0.58 0.00 0.00 0.10 5 6 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.04 6 1 -0.05 -0.34 0.34 -0.21 -0.40 0.20 0.05 0.01 0.04 7 6 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 -0.08 8 1 -0.05 0.19 -0.28 0.03 -0.09 0.12 -0.03 0.05 -0.12 9 1 0.05 -0.19 -0.28 -0.03 0.09 0.12 0.03 -0.05 -0.12 10 1 0.03 -0.21 0.25 -0.01 0.13 -0.18 0.30 0.38 -0.21 11 6 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.03 12 1 -0.03 0.20 0.26 0.01 -0.13 -0.18 -0.30 -0.38 -0.22 13 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.61 4 5 6 A A A Frequencies -- 249.0800 401.0660 474.3751 Red. masses -- 3.1096 2.8431 1.9172 Frc consts -- 0.1137 0.2694 0.2542 IR Inten -- 5.0650 4.0527 0.0360 Raman Activ -- 0.1742 1.5613 0.7187 Depolar (P) -- 0.7288 0.2558 0.7500 Depolar (U) -- 0.8432 0.4074 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.00 0.02 -0.10 0.00 0.00 0.00 0.26 2 8 0.19 0.14 0.00 0.16 -0.09 0.00 0.00 0.00 -0.10 3 1 -0.21 -0.14 -0.01 0.40 0.18 0.01 0.34 -0.12 -0.15 4 1 0.07 -0.28 0.00 -0.11 0.41 0.00 0.00 0.00 -0.26 5 6 -0.09 -0.11 0.00 0.17 0.12 0.00 0.00 0.00 -0.02 6 1 -0.22 -0.13 0.00 0.41 0.17 -0.01 -0.33 0.11 -0.15 7 6 0.03 0.11 0.00 -0.15 0.03 0.00 0.00 0.00 0.02 8 1 0.12 0.11 0.01 -0.20 0.02 0.00 0.14 0.41 -0.28 9 1 0.12 0.11 0.00 -0.20 0.01 -0.01 -0.14 -0.40 -0.28 10 1 -0.34 -0.24 0.01 -0.29 -0.01 0.01 -0.01 0.10 -0.09 11 6 -0.15 -0.21 0.00 -0.22 0.01 0.00 0.00 0.00 -0.03 12 1 -0.34 -0.24 -0.01 -0.29 -0.01 -0.01 0.01 -0.09 -0.10 13 1 0.05 -0.45 0.00 -0.14 -0.08 0.00 0.00 0.00 0.03 7 8 9 A A A Frequencies -- 588.9147 764.7296 765.6807 Red. masses -- 3.8809 2.1292 1.4789 Frc consts -- 0.7930 0.7336 0.5108 IR Inten -- 8.7099 2.7043 2.9857 Raman Activ -- 4.2298 7.7894 3.5602 Depolar (P) -- 0.4637 0.2201 0.2881 Depolar (U) -- 0.6336 0.3608 0.4473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.01 0.03 0.10 0.05 -0.02 -0.05 0.07 2 8 0.26 0.03 0.00 0.00 0.11 -0.01 0.00 -0.06 -0.02 3 1 -0.12 0.19 0.00 0.15 -0.14 -0.06 0.25 -0.06 -0.06 4 1 -0.44 0.35 -0.01 0.31 -0.22 -0.10 -0.16 0.11 -0.13 5 6 -0.26 0.17 0.00 0.12 -0.02 0.03 -0.06 0.01 0.04 6 1 -0.13 0.20 -0.01 -0.20 0.01 -0.04 -0.21 0.13 -0.08 7 6 -0.05 -0.19 0.00 -0.09 -0.18 -0.08 0.05 0.10 -0.11 8 1 0.03 -0.15 -0.02 0.01 -0.44 0.13 0.17 -0.30 0.21 9 1 0.03 -0.17 0.01 -0.17 0.12 0.17 -0.09 0.46 0.20 10 1 0.33 0.00 -0.02 0.36 -0.09 0.09 0.20 -0.21 0.15 11 6 0.11 -0.05 0.00 -0.07 -0.02 -0.02 0.04 0.01 -0.02 12 1 0.33 -0.01 0.01 -0.04 0.18 0.13 -0.35 0.17 0.14 13 1 -0.12 0.23 0.00 -0.32 0.28 0.12 0.16 -0.14 0.15 10 11 12 A A A Frequencies -- 949.7840 963.7898 1007.6925 Red. masses -- 1.8270 1.2253 1.8333 Frc consts -- 0.9710 0.6706 1.0968 IR Inten -- 10.9390 4.0788 2.4836 Raman Activ -- 1.7843 3.1157 3.4680 Depolar (P) -- 0.5998 0.7498 0.6831 Depolar (U) -- 0.7499 0.8570 0.8117 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.03 0.00 0.00 0.00 0.06 0.04 -0.02 0.00 2 8 0.01 -0.08 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 3 1 -0.52 0.02 -0.05 -0.38 0.21 0.11 -0.02 0.02 0.01 4 1 0.37 -0.27 0.01 0.00 0.01 0.22 -0.10 0.05 0.00 5 6 -0.05 0.17 0.00 0.00 0.00 -0.10 -0.05 0.00 0.00 6 1 -0.51 0.01 0.05 0.39 -0.20 0.11 -0.02 0.02 -0.01 7 6 0.03 -0.06 0.00 0.00 0.00 0.04 0.17 -0.01 0.00 8 1 -0.17 -0.08 0.00 0.38 0.09 0.00 0.49 0.00 0.01 9 1 -0.20 -0.08 0.00 -0.36 -0.09 0.00 0.50 0.01 -0.01 10 1 -0.18 0.00 0.02 0.27 -0.18 0.10 0.07 0.14 -0.05 11 6 -0.04 0.05 0.00 0.00 0.00 -0.06 -0.19 0.03 0.00 12 1 -0.21 0.01 -0.01 -0.25 0.17 0.11 0.07 0.13 0.05 13 1 0.10 -0.12 0.01 -0.01 0.01 0.16 -0.48 0.37 0.00 13 14 15 A A A Frequencies -- 1117.8575 1144.8525 1200.0885 Red. masses -- 2.0347 1.9104 2.3208 Frc consts -- 1.4980 1.4753 1.9693 IR Inten -- 1.9534 0.4070 77.4522 Raman Activ -- 5.9735 0.1423 1.2174 Depolar (P) -- 0.3834 0.7492 0.7230 Depolar (U) -- 0.5543 0.8566 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.19 0.30 0.03 0.00 2 8 0.00 -0.07 0.00 0.00 0.00 -0.03 -0.05 0.03 0.00 3 1 -0.19 -0.03 -0.04 -0.28 0.19 0.08 0.10 0.13 0.10 4 1 0.26 -0.16 0.00 0.01 0.00 0.22 -0.55 0.37 0.00 5 6 0.04 0.07 0.00 0.00 0.00 -0.10 -0.11 -0.08 0.00 6 1 -0.20 -0.02 0.04 0.27 -0.19 0.09 0.10 0.12 -0.11 7 6 -0.11 0.19 0.00 0.00 0.00 -0.15 -0.02 0.02 0.00 8 1 0.02 0.19 0.01 -0.20 -0.31 0.07 -0.37 -0.05 0.02 9 1 0.02 0.19 -0.01 0.20 0.31 0.08 -0.38 -0.05 -0.01 10 1 0.47 0.00 -0.07 -0.29 0.23 -0.10 0.13 0.01 -0.04 11 6 0.02 -0.17 0.00 0.00 0.00 0.10 -0.01 -0.07 0.00 12 1 0.47 -0.01 0.07 0.29 -0.23 -0.11 0.13 0.01 0.04 13 1 -0.35 0.28 0.00 0.00 0.00 -0.20 -0.18 0.13 0.00 16 17 18 A A A Frequencies -- 1298.9081 1390.6488 1413.5448 Red. masses -- 1.1892 1.6067 1.3998 Frc consts -- 1.1822 1.8308 1.6479 IR Inten -- 0.0499 13.1060 37.0993 Raman Activ -- 9.2569 2.0337 4.3314 Depolar (P) -- 0.7500 0.6632 0.7081 Depolar (U) -- 0.8571 0.7975 0.8291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.10 -0.02 0.00 0.08 0.01 0.00 2 8 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 3 1 -0.03 0.05 0.02 0.20 -0.12 -0.12 0.52 -0.14 -0.22 4 1 0.00 0.00 0.09 0.17 -0.17 0.00 0.30 -0.38 0.01 5 6 0.00 0.00 -0.03 -0.02 0.03 0.00 -0.15 0.06 0.00 6 1 0.03 -0.05 0.02 0.20 -0.11 0.12 0.52 -0.14 0.22 7 6 0.00 0.00 0.05 0.19 0.04 0.00 -0.07 -0.01 0.00 8 1 -0.63 0.03 -0.03 -0.56 -0.10 0.04 0.15 0.04 -0.02 9 1 0.62 -0.03 -0.03 -0.57 -0.10 -0.04 0.15 0.04 0.02 10 1 0.20 -0.19 0.06 0.02 0.12 -0.11 0.00 -0.04 0.03 11 6 0.00 0.00 -0.10 -0.03 -0.05 0.00 0.01 0.01 0.00 12 1 -0.20 0.19 0.06 0.02 0.11 0.11 0.00 -0.04 -0.03 13 1 0.00 0.00 0.17 -0.18 0.13 0.00 0.04 -0.03 0.00 19 20 21 A A A Frequencies -- 1442.7606 1484.5174 1497.2570 Red. masses -- 1.2369 1.0774 1.0646 Frc consts -- 1.5169 1.3990 1.4061 IR Inten -- 4.5583 2.2706 17.6786 Raman Activ -- 4.0146 5.5301 26.1234 Depolar (P) -- 0.7301 0.7121 0.7311 Depolar (U) -- 0.8440 0.8319 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 3 1 0.00 -0.01 0.00 0.04 0.20 0.14 0.10 0.48 0.34 4 1 0.00 0.00 0.00 0.12 -0.14 0.00 0.24 -0.30 0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 6 1 0.00 -0.01 0.00 0.04 0.20 -0.15 0.09 0.46 -0.35 7 6 0.02 0.01 0.00 -0.03 0.07 0.00 0.02 -0.03 0.00 8 1 -0.05 -0.09 0.06 0.09 -0.49 0.40 -0.07 0.20 -0.17 9 1 -0.05 -0.09 -0.06 0.09 -0.48 -0.41 -0.07 0.20 0.17 10 1 0.52 -0.10 0.16 -0.05 0.06 -0.06 0.03 -0.01 0.01 11 6 -0.13 0.06 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 12 1 0.52 -0.09 -0.16 -0.05 0.06 0.06 0.03 -0.01 -0.01 13 1 0.34 -0.47 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 1506.5300 1523.9212 1529.1136 Red. masses -- 1.0486 1.0392 1.0501 Frc consts -- 1.4022 1.4219 1.4467 IR Inten -- 9.8680 5.8097 7.8433 Raman Activ -- 16.0506 18.3104 10.8261 Depolar (P) -- 0.7500 0.7500 0.7466 Depolar (U) -- 0.8571 0.8571 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.43 0.20 0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 4 1 0.00 0.02 0.73 0.00 0.00 -0.02 -0.01 0.01 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.44 -0.20 0.06 0.01 0.00 0.00 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 8 1 0.05 0.01 0.00 -0.04 0.02 0.00 0.06 0.05 -0.05 9 1 -0.04 -0.02 -0.01 0.04 -0.02 0.00 0.06 0.05 0.05 10 1 0.00 0.01 0.00 0.46 0.16 -0.04 0.05 0.52 -0.38 11 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.05 0.00 12 1 -0.01 -0.01 0.00 -0.46 -0.18 -0.06 0.03 0.51 0.40 13 1 0.00 0.00 -0.02 0.00 0.01 -0.71 0.22 -0.30 -0.02 25 26 27 A A A Frequencies -- 1816.7786 3024.6623 3049.7362 Red. masses -- 10.0945 1.0605 1.0393 Frc consts -- 19.6309 5.7161 5.6953 IR Inten -- 129.0108 16.8879 7.9751 Raman Activ -- 5.0886 56.3928 128.2753 Depolar (P) -- 0.3261 0.1354 0.0185 Depolar (U) -- 0.4919 0.2385 0.0364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.05 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.09 -0.14 -0.09 0.01 -0.06 0.09 0.06 -0.36 0.54 4 1 -0.19 0.19 0.00 0.04 0.04 0.00 0.26 0.27 -0.01 5 6 0.01 -0.04 0.00 -0.01 0.01 0.00 -0.03 0.04 0.00 6 1 0.10 -0.14 0.10 0.01 -0.07 -0.09 0.06 -0.37 -0.50 7 6 0.01 -0.03 0.00 0.01 -0.07 0.00 0.00 0.01 0.01 8 1 -0.12 -0.14 0.08 -0.05 0.41 0.58 0.01 -0.11 -0.15 9 1 -0.13 -0.14 -0.08 -0.05 0.40 -0.55 0.00 -0.02 0.03 10 1 0.04 0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 11 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.04 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.08 -0.09 0.00 -0.04 -0.04 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 3050.8124 3066.0270 3106.3033 Red. masses -- 1.0989 1.0359 1.0995 Frc consts -- 6.0261 5.7375 6.2510 IR Inten -- 11.7452 22.5316 12.8619 Raman Activ -- 64.1726 104.6878 69.5070 Depolar (P) -- 0.7155 0.0151 0.7498 Depolar (U) -- 0.8342 0.0297 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.07 -0.41 0.56 4 1 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 6 1 -0.01 0.08 0.10 0.00 0.00 0.00 -0.07 0.43 0.55 7 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.04 -0.40 -0.53 0.00 -0.01 -0.01 0.00 0.03 0.05 9 1 -0.05 0.45 -0.56 0.00 -0.01 0.01 0.00 -0.04 0.04 10 1 0.00 0.05 0.07 -0.03 0.31 0.44 0.00 -0.01 -0.01 11 6 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.06 -0.03 0.31 -0.42 0.00 0.01 -0.01 13 1 0.00 0.00 0.00 -0.49 -0.43 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3133.6473 3141.7346 3165.2638 Red. masses -- 1.1026 1.1027 1.1017 Frc consts -- 6.3794 6.4130 6.5033 IR Inten -- 24.3657 24.3801 11.0877 Raman Activ -- 67.2691 38.5877 69.6713 Depolar (P) -- 0.7483 0.7500 0.6282 Depolar (U) -- 0.8560 0.8571 0.7717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.14 -0.21 4 1 0.01 0.01 0.00 0.00 0.00 0.00 0.66 0.65 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.08 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.15 0.22 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.03 -0.04 -0.01 0.05 0.06 0.00 0.00 0.01 9 1 0.00 -0.02 0.03 0.01 -0.05 0.06 0.00 0.00 -0.01 10 1 0.05 -0.28 -0.42 -0.05 0.40 0.54 0.00 0.00 0.01 11 6 0.04 0.08 0.01 0.00 0.01 -0.09 0.00 0.00 0.00 12 1 0.04 -0.24 0.35 0.06 -0.44 0.57 0.00 0.00 -0.01 13 1 -0.56 -0.48 0.00 -0.03 -0.02 -0.02 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 72.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 189.60085 505.85912 662.14822 X 0.99956 -0.02953 0.00006 Y 0.02953 0.99956 0.00024 Z -0.00007 -0.00024 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45682 0.17122 0.13081 Rotational constants (GHZ): 9.51863 3.56768 2.72558 Zero-point vibrational energy 296746.0 (Joules/Mol) 70.92400 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.83 153.58 290.63 358.37 577.04 (Kelvin) 682.52 847.32 1100.27 1101.64 1366.53 1386.68 1449.84 1608.35 1647.19 1726.66 1868.84 2000.83 2033.77 2075.81 2135.89 2154.22 2167.56 2192.58 2200.05 2613.94 4351.81 4387.88 4389.43 4411.32 4469.27 4508.61 4520.25 4554.10 Zero-point correction= 0.113025 (Hartree/Particle) Thermal correction to Energy= 0.119632 Thermal correction to Enthalpy= 0.120576 Thermal correction to Gibbs Free Energy= 0.082360 Sum of electronic and zero-point Energies= -232.357534 Sum of electronic and thermal Energies= -232.350927 Sum of electronic and thermal Enthalpies= -232.349983 Sum of electronic and thermal Free Energies= -232.388199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.070 21.516 80.432 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.741 Rotational 0.889 2.981 25.655 Vibrational 73.293 15.554 16.036 Vibration 1 0.594 1.983 5.626 Vibration 2 0.606 1.944 3.327 Vibration 3 0.639 1.837 2.115 Vibration 4 0.662 1.764 1.737 Vibration 5 0.767 1.468 0.959 Vibration 6 0.831 1.307 0.725 Vibration 7 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.130889D-37 -37.883097 -87.229053 Total V=0 0.127202D+15 14.104494 32.476797 Vib (Bot) 0.603490D-50 -50.219330 -115.634280 Vib (Bot) 1 0.622740D+01 0.794307 1.828959 Vib (Bot) 2 0.192006D+01 0.283314 0.652354 Vib (Bot) 3 0.986368D+00 -0.005961 -0.013726 Vib (Bot) 4 0.783912D+00 -0.105733 -0.243459 Vib (Bot) 5 0.444060D+00 -0.352559 -0.811797 Vib (Bot) 6 0.354258D+00 -0.450680 -1.037729 Vib (Bot) 7 0.256437D+00 -0.591019 -1.360872 Vib (V=0) 0.586490D+02 1.768261 4.071571 Vib (V=0) 1 0.674744D+01 0.829139 1.909163 Vib (V=0) 2 0.248409D+01 0.395167 0.909906 Vib (V=0) 3 0.160586D+01 0.205707 0.473658 Vib (V=0) 4 0.142979D+01 0.155274 0.357531 Vib (V=0) 5 0.116872D+01 0.067711 0.155911 Vib (V=0) 6 0.111278D+01 0.046409 0.106861 Vib (V=0) 7 0.106193D+01 0.026094 0.060084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240422D+08 7.380974 16.995321 Rotational 0.902109D+05 4.955259 11.409905 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080613 -0.000064284 -0.000019174 2 8 0.000003649 0.000002574 0.000007605 3 1 0.000009563 0.000007792 -0.000003424 4 1 -0.000013547 -0.000009896 0.000011872 5 6 0.000024957 0.000018778 -0.000045930 6 1 0.000011606 0.000008540 -0.000000639 7 6 0.000064667 0.000058199 0.000023108 8 1 0.000004967 -0.000026446 0.000006653 9 1 -0.000017469 0.000007320 0.000010219 10 1 0.000004942 0.000001093 0.000010188 11 6 -0.000010069 -0.000011656 -0.000019330 12 1 -0.000006879 0.000004881 0.000008389 13 1 0.000004226 0.000003105 0.000010463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080613 RMS 0.000025474 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000081( 1) -0.000064( 14) -0.000019( 27) 2 O 0.000004( 2) 0.000003( 15) 0.000008( 28) 3 H 0.000010( 3) 0.000008( 16) -0.000003( 29) 4 H -0.000014( 4) -0.000010( 17) 0.000012( 30) 5 C 0.000025( 5) 0.000019( 18) -0.000046( 31) 6 H 0.000012( 6) 0.000009( 19) -0.000001( 32) 7 C 0.000065( 7) 0.000058( 20) 0.000023( 33) 8 H 0.000005( 8) -0.000026( 21) 0.000007( 34) 9 H -0.000017( 9) 0.000007( 22) 0.000010( 35) 10 H 0.000005( 10) 0.000001( 23) 0.000010( 36) 11 C -0.000010( 11) -0.000012( 24) -0.000019( 37) 12 H -0.000007( 12) 0.000005( 25) 0.000008( 38) 13 H 0.000004( 13) 0.000003( 26) 0.000010( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000080613 RMS 0.000025474 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 --- 0.00006 0.00098 0.00188 0.00755 0.01818 Eigenvalues --- 0.02049 0.03328 0.04817 0.04945 0.05135 Eigenvalues --- 0.07211 0.07604 0.09466 0.10021 0.10694 Eigenvalues --- 0.11748 0.11891 0.13624 0.18615 0.20301 Eigenvalues --- 0.24606 0.29291 0.34083 0.52637 0.61231 Eigenvalues --- 0.68544 0.71679 0.74306 0.78406 0.83724 Eigenvalues --- 0.84445 0.85170 1.66653 Angle between quadratic step and forces= 87.65 degrees. Linear search not attempted -- first point. TrRot= 0.000992 -0.001590 -0.000097 -0.980533 0.000780 0.980398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.85240 -0.00008 0.00000 0.00255 0.00372 0.85611 Y1 0.56282 -0.00006 0.00000 -0.00439 -0.00625 0.55657 Z1 0.22669 -0.00002 0.00000 -0.00046 -0.00057 0.22612 X2 0.84004 0.00000 0.00000 0.00436 0.00653 0.84656 Y2 0.54904 0.00000 0.00000 -0.00718 -0.01052 0.53852 Z2 2.52540 0.00001 0.00000 -0.00044 -0.00055 2.52485 X3 3.93262 0.00001 0.00000 -0.02291 -0.02293 3.90969 Y3 0.56068 0.00001 0.00000 0.02235 0.02185 0.58253 Z3 -2.46414 0.00000 0.00000 -0.03350 -0.03491 -2.49906 X4 4.23831 -0.00001 0.00000 0.01255 0.01394 4.25225 Y4 2.80737 -0.00001 0.00000 -0.02007 -0.02227 2.78511 Z4 0.03878 0.00001 0.00000 0.00161 0.00147 0.04025 X5 2.91256 0.00002 0.00000 -0.00393 -0.00323 2.90934 Y5 1.90602 0.00002 0.00000 0.00653 0.00537 1.91139 Z5 -1.26012 -0.00005 0.00000 -0.00001 -0.00013 -1.26025 X6 2.09267 0.00001 0.00000 -0.01025 -0.00988 2.08280 Y6 3.33601 0.00001 0.00000 0.03211 0.03184 3.36786 Z6 -2.51782 0.00000 0.00000 0.03293 0.03412 -2.48370 X7 -1.19193 0.00006 0.00000 0.00644 0.00676 -1.18517 Y7 -0.76432 0.00006 0.00000 -0.00997 -0.01055 -0.77487 Z7 -1.31395 0.00002 0.00000 -0.00018 -0.00026 -1.31421 X8 -2.06929 0.00000 0.00000 0.01589 0.01585 -2.05344 Y8 0.65168 -0.00003 0.00000 -0.01891 -0.01855 0.63313 Z8 -2.55888 0.00001 0.00000 -0.01672 -0.01552 -2.57440 X9 -0.25520 -0.00002 0.00000 0.01042 0.01000 -0.24519 Y9 -2.10117 0.00001 0.00000 -0.02278 -0.02266 -2.12383 Z9 -2.60203 0.00001 0.00000 0.01593 0.01456 -2.58747 X10 -2.30577 0.00000 0.00000 -0.01175 -0.01057 -2.31634 Y10 -3.53608 0.00000 0.00000 0.01749 0.01522 -3.52086 Z10 1.50382 0.00001 0.00000 0.01932 0.01795 1.52177 X11 -3.17668 -0.00001 0.00000 -0.00408 -0.00324 -3.17992 Y11 -2.09578 -0.00001 0.00000 0.00623 0.00487 -2.09091 Z11 0.30321 -0.00002 0.00000 0.00036 0.00029 0.30350 X12 -4.13244 -0.00001 0.00000 -0.01137 -0.00982 -4.14226 Y12 -0.75351 0.00000 0.00000 0.01832 0.01630 -0.73722 Z12 1.55163 0.00001 0.00000 -0.01804 -0.01681 1.53482 X13 -4.59930 0.00000 0.00000 0.00266 0.00285 -4.59644 Y13 -3.00980 0.00000 0.00000 -0.00428 -0.00467 -3.01446 Z13 -0.88959 0.00001 0.00000 0.00042 0.00037 -0.88922 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.034915 0.001800 NO RMS Displacement 0.014875 0.001200 NO Predicted change in Energy=-3.050618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8O1|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Ethyl methyl ketone(C2H5C(=O)CH3) ||0,1|C,0.4510682531,0.2978315696,0.1199581183|O,0.444527597,0.2905401 93,1.3363856009|H,2.0810525425,0.296700035,-1.3039676019|H,2.242818117 9,1.4855968997,0.0205234109|C,1.541262389,1.0086246774,-0.6668242284|H ,1.1073951729,1.7653415248,-1.3323711225|C,-0.6307415955,-0.4044592038 ,-0.6953126856|H,-1.0950208895,0.3448563263,-1.3541028568|H,-0.1350449 018,-1.1118932918,-1.3769364425|H,-1.2201586954,-1.8712131932,0.795787 4469|C,-1.6810266964,-1.1090393022,0.1604528806|H,-2.1867938034,-0.398 7407938,0.821087294|H,-2.4338424198,-1.5927154973,-0.4707494446||Versi 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 13:17:29 2010.