Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5232. 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 16-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; ------------- 4-Isoxazolone ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.1014 -0.00004 -1.06755 C -1.10781 0.00002 0.36837 C 0.36459 -0.00033 0.76764 C 1.03813 0.00007 -0.54964 N 0.20702 0.00001 -1.53438 H -1.62848 -0.89488 0.72545 O 0.84302 0.00014 1.88068 H 2.10501 0.00028 -0.73349 H -1.62811 0.89517 0.72537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.101398 -0.000044 -1.067545 2 6 0 -1.107808 0.000021 0.368369 3 6 0 0.364589 -0.000331 0.767640 4 6 0 1.038125 0.000074 -0.549638 5 7 0 0.207019 0.000012 -1.534378 6 1 0 -1.628478 -0.894879 0.725449 7 8 0 0.843025 0.000141 1.880683 8 1 0 2.105010 0.000278 -0.733494 9 1 0 -1.628112 0.895167 0.725366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.435928 0.000000 3 C 2.348834 1.525573 0.000000 4 C 2.201315 2.334045 1.479483 0.000000 5 N 1.389204 2.312837 2.307404 1.288585 0.000000 6 H 2.072045 1.095193 2.185020 3.088294 3.045766 7 O 3.531689 2.468369 1.211514 2.438139 3.473779 8 H 3.223762 3.396514 2.298362 1.082611 2.060045 9 H 2.072043 1.095194 2.185077 3.087984 3.045562 6 7 8 9 6 H 0.000000 7 O 2.871228 0.000000 8 H 4.107159 2.902848 0.000000 9 H 1.790046 2.870949 4.106738 0.000000 Stoichiometry C3H3NO2 Framework group C1[X(C3H3NO2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.420525 -0.578653 -0.000002 2 6 0 -0.108600 -1.162386 0.000059 3 6 0 0.849458 0.024836 -0.000346 4 6 0 -0.085385 1.171544 0.000038 5 7 0 -1.321331 0.807005 0.000009 6 1 0 0.008736 -1.782762 -0.894823 7 8 0 2.060931 0.014889 0.000106 8 1 0 0.175657 2.222212 0.000205 9 1 0 0.008838 -1.782337 0.895223 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4028741 3.7381007 2.6306617 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -2.684403134037 -1.093495804902 -0.000004191823 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 -2.684403134037 -1.093495804902 -0.000004191823 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 -2.684403134037 -1.093495804902 -0.000004191823 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -2.684403134037 -1.093495804902 -0.000004191823 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.205225017437 -2.196590846035 0.000111303667 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.205225017437 -2.196590846035 0.000111303667 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.205225017437 -2.196590846035 0.000111303667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.205225017437 -2.196590846035 0.000111303667 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.605243534157 0.046933072873 -0.000654351485 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.605243534157 0.046933072873 -0.000654351485 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.605243534157 0.046933072873 -0.000654351485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.605243534157 0.046933072873 -0.000654351485 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.161354100601 2.213897293029 0.000072042000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.161354100601 2.213897293029 0.000072042000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.161354100601 2.213897293029 0.000072042000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.161354100601 2.213897293029 0.000072042000 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 17 S 6 bf 61 - 61 -2.496953946760 1.525017636629 0.000016189727 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N5 Shell 18 SP 3 bf 62 - 65 -2.496953946760 1.525017636629 0.000016189727 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N5 Shell 19 SP 1 bf 66 - 69 -2.496953946760 1.525017636629 0.000016189727 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 20 D 1 bf 70 - 75 -2.496953946760 1.525017636629 0.000016189727 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.016509137983 -3.368931886231 -1.690969944917 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.016509137983 -3.368931886231 -1.690969944917 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 23 S 6 bf 78 - 78 3.894595261681 0.028136895518 0.000200180818 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 O7 Shell 24 SP 3 bf 79 - 82 3.894595261681 0.028136895518 0.000200180818 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 O7 Shell 25 SP 1 bf 83 - 86 3.894595261681 0.028136895518 0.000200180818 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 26 D 1 bf 87 - 92 3.894595261681 0.028136895518 0.000200180818 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.331944458450 4.199371834261 0.000388273271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.331944458450 4.199371834261 0.000388273271 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.016700513024 -3.368129248563 1.691726466504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.016700513024 -3.368129248563 1.691726466504 0.1612777588D+00 0.1000000000D+01 There are 96 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7841904890 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -321.243536354 A.U. after 16 cycles Convg = 0.2778D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 23 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 164 with in-core refinement. Isotropic polarizability for W= 0.000000 39.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22910 -19.16671 -14.43004 -10.30577 -10.26872 Alpha occ. eigenvalues -- -10.24676 -1.13680 -1.06436 -0.89166 -0.78450 Alpha occ. eigenvalues -- -0.63493 -0.61402 -0.52890 -0.52020 -0.46751 Alpha occ. eigenvalues -- -0.45164 -0.40623 -0.40378 -0.40326 -0.34298 Alpha occ. eigenvalues -- -0.28469 -0.27025 Alpha virt. eigenvalues -- -0.08736 0.03800 0.07246 0.09295 0.13071 Alpha virt. eigenvalues -- 0.14970 0.15677 0.22736 0.25868 0.31856 Alpha virt. eigenvalues -- 0.36238 0.49167 0.50386 0.54841 0.59116 Alpha virt. eigenvalues -- 0.59497 0.62117 0.64746 0.65673 0.68301 Alpha virt. eigenvalues -- 0.70387 0.77992 0.78590 0.80720 0.81086 Alpha virt. eigenvalues -- 0.83035 0.88057 0.95187 0.97300 0.98962 Alpha virt. eigenvalues -- 1.02150 1.04496 1.11820 1.18907 1.23254 Alpha virt. eigenvalues -- 1.33311 1.34806 1.40930 1.45154 1.46912 Alpha virt. eigenvalues -- 1.49858 1.62262 1.68789 1.73140 1.75477 Alpha virt. eigenvalues -- 1.79408 1.85908 1.87728 1.90866 1.96270 Alpha virt. eigenvalues -- 2.03178 2.07379 2.12371 2.16279 2.22244 Alpha virt. eigenvalues -- 2.24352 2.29296 2.38845 2.49113 2.51365 Alpha virt. eigenvalues -- 2.63070 2.63598 2.64553 2.78621 2.84409 Alpha virt. eigenvalues -- 2.95438 3.01157 3.09005 3.69821 3.92123 Alpha virt. eigenvalues -- 3.99371 4.20150 4.27290 4.59863 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.22910 -19.16671 -14.43004 -10.30577 -10.26872 1 1 O 1S 0.99277 -0.00003 -0.00002 0.00004 -0.00012 2 2S 0.02583 0.00002 0.00022 0.00014 -0.00022 3 2PX 0.00088 0.00002 0.00002 0.00001 -0.00005 4 2PY 0.00060 0.00004 0.00023 -0.00004 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01237 0.00019 -0.00008 -0.00131 0.00254 7 3PX 0.00045 0.00004 0.00011 -0.00053 0.00005 8 3PY 0.00004 -0.00041 -0.00020 0.00080 -0.00019 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00809 -0.00004 0.00011 0.00017 -0.00077 11 4YY -0.00807 -0.00002 -0.00016 0.00021 -0.00028 12 4ZZ -0.00802 0.00005 0.00009 0.00004 -0.00003 13 4XY -0.00001 -0.00007 -0.00008 0.00013 0.00024 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.00001 -0.00001 0.00291 0.99297 17 2S 0.00031 0.00006 0.00000 -0.00013 0.04992 18 2PX -0.00034 -0.00003 0.00004 -0.00006 -0.00061 19 2PY 0.00010 -0.00008 -0.00005 -0.00003 0.00042 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00282 -0.00196 -0.00030 0.00724 -0.01740 22 3PX 0.00112 0.00034 0.00001 0.00012 -0.00113 23 3PY -0.00078 -0.00082 -0.00010 0.00336 -0.00138 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00031 0.00003 -0.00007 -0.00034 -0.00900 26 4YY 0.00007 0.00001 -0.00003 -0.00026 -0.00903 27 4ZZ 0.00004 0.00001 -0.00005 -0.00012 -0.00896 28 4XY -0.00007 0.00002 0.00003 -0.00024 -0.00017 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00003 -0.00008 -0.00002 0.99302 -0.00315 32 2S 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3PX 0.00000 -0.00007 0.00000 0.00000 0.15961 85 3PY -0.00001 0.00140 0.00000 0.00000 0.00000 86 3PZ -0.00014 -0.00120 0.00000 0.00000 0.00000 87 4XX 0.00000 -0.00001 -0.00035 -0.00606 0.00000 88 4YY 0.00000 0.00000 -0.00039 -0.00618 0.00000 89 4ZZ 0.00000 0.00000 -0.00047 -0.00347 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00008 0.00000 0.00005 -0.00021 95 9 H 1S -0.00044 -0.00632 0.00000 0.00000 0.00000 96 2S -0.00632 -0.01696 0.00000 0.00004 -0.00002 81 82 83 84 85 81 2PY 0.82481 82 2PZ 0.00000 0.55942 83 3S 0.00000 0.00000 0.75037 84 3PX 0.00000 0.00000 0.00000 0.17013 85 3PY 0.27880 0.00000 0.00000 0.00000 0.37731 86 3PZ 0.00000 0.17893 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.01679 0.00000 0.00000 88 4YY 0.00000 0.00000 -0.00843 0.00000 0.00000 89 4ZZ 0.00000 0.00000 -0.00430 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 -0.00002 -0.00004 0.00000 94 2S 0.00013 0.00000 0.00046 -0.00107 0.00119 95 9 H 1S 0.00000 0.00000 0.00001 -0.00001 -0.00001 96 2S 0.00019 -0.00018 0.00035 -0.00008 0.00140 86 87 88 89 90 86 3PZ 0.22917 87 4XX 0.00000 0.00323 88 4YY 0.00000 -0.00006 0.00057 89 4ZZ 0.00000 -0.00010 0.00015 0.00039 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00183 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00004 0.00002 0.00001 -0.00002 95 9 H 1S -0.00014 0.00000 0.00000 0.00000 0.00000 96 2S -0.00120 -0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XZ 0.00224 92 4YZ 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.21165 94 2S 0.00000 0.00000 0.09267 0.10812 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21269 96 2S -0.00002 0.00000 0.00000 -0.00008 0.09335 96 96 2S 0.11084 Gross orbital populations: 1 1 1 O 1S 1.99259 2 2S 0.92489 3 2PX 0.95305 4 2PY 0.77675 5 2PZ 1.12354 6 3S 0.99002 7 3PX 0.52066 8 3PY 0.37789 9 3PZ 0.66888 10 4XX 0.00353 11 4YY 0.01781 12 4ZZ -0.01490 13 4XY 0.01131 14 4XZ 0.00330 15 4YZ 0.00620 16 2 C 1S 1.99197 17 2S 0.69501 18 2PX 0.59443 19 2PY 0.72862 20 2PZ 0.75936 21 3S 0.53659 22 3PX 0.15376 23 3PY 0.24439 24 3PZ 0.36021 25 4XX 0.00089 26 4YY 0.00123 27 4ZZ 0.00873 28 4XY 0.01506 29 4XZ 0.00913 30 4YZ 0.01166 31 3 C 1S 1.99238 32 2S 0.72978 33 2PX 0.75956 34 2PY 0.71912 35 2PZ 0.49030 36 3S 0.42350 37 3PX 0.04471 38 3PY 0.14182 39 3PZ 0.29605 40 4XX 0.01665 41 4YY -0.01046 42 4ZZ -0.02778 43 4XY 0.04519 44 4XZ 0.01742 45 4YZ 0.00348 46 4 C 1S 1.99166 47 2S 0.71946 48 2PX 0.73080 49 2PY 0.76690 50 2PZ 0.58958 51 3S 0.47429 52 3PX 0.10375 53 3PY 0.18849 54 3PZ 0.40568 55 4XX 0.00509 56 4YY 0.01764 57 4ZZ -0.02470 58 4XY 0.01592 59 4XZ 0.00745 60 4YZ 0.00245 61 5 N 1S 1.99257 62 2S 0.86086 63 2PX 0.98233 64 2PY 0.65743 65 2PZ 0.63039 66 3S 0.93853 67 3PX 0.39449 68 3PY 0.18298 69 3PZ 0.41183 70 4XX -0.00682 71 4YY 0.00798 72 4ZZ -0.01632 73 4XY 0.01087 74 4XZ 0.01141 75 4YZ 0.01036 76 6 H 1S 0.52142 77 2S 0.27164 78 7 O 1S 1.99242 79 2S 0.91000 80 2PX 0.92516 81 2PY 1.13439 82 2PZ 0.80282 83 3S 1.04734 84 3PX 0.43440 85 3PY 0.67188 86 3PZ 0.52227 87 4XX 0.00011 88 4YY -0.01533 89 4ZZ -0.00893 90 4XY 0.00738 91 4XZ 0.01104 92 4YZ 0.00002 93 8 H 1S 0.52146 94 2S 0.28585 95 9 H 1S 0.52141 96 2S 0.27161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.179689 0.172125 -0.028167 -0.068134 0.154304 -0.029838 2 C 0.172125 5.215276 0.302867 -0.181811 -0.045913 0.354333 3 C -0.028167 0.302867 4.553805 0.323698 -0.008494 -0.018549 4 C -0.068134 -0.181811 0.323698 5.181453 0.424363 0.004965 5 N 0.154304 -0.045913 -0.008494 0.424363 6.579658 0.001651 6 H -0.029838 0.354333 -0.018549 0.004965 0.001651 0.510295 7 O 0.001671 -0.066124 0.568218 -0.062426 0.003672 0.000333 8 H 0.003731 0.005895 -0.033100 0.367386 -0.042000 -0.000084 9 H -0.029848 0.354384 -0.018564 0.004964 0.001647 -0.030046 7 8 9 1 O 0.001671 0.003731 -0.029848 2 C -0.066124 0.005895 0.354384 3 C 0.568218 -0.033100 -0.018564 4 C -0.062426 0.367386 0.004964 5 N 0.003672 -0.042000 0.001647 6 H 0.000333 -0.000084 -0.030046 7 O 7.988845 0.000460 0.000325 8 H 0.000460 0.505111 -0.000084 9 H 0.000325 -0.000084 0.510245 Mulliken atomic charges: 1 1 O -0.355532 2 C -0.111033 3 C 0.358286 4 C 0.005543 5 N -0.068889 6 H 0.206940 7 O -0.434974 8 H 0.192683 9 H 0.206977 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.355532 2 C 0.302884 3 C 0.358286 4 C 0.198226 5 N -0.068889 6 H 0.000000 7 O -0.434974 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.431894 2 C 0.102561 3 C 0.748254 4 C -0.155313 5 N 0.199847 6 H 0.041367 7 O -0.629697 8 H 0.083502 9 H 0.041374 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431894 2 C 0.185301 3 C 0.748254 4 C -0.071812 5 N 0.199847 6 H 0.000000 7 O -0.629697 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 446.8896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0538 Y= -0.6284 Z= -0.0004 Tot= 0.6307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7546 YY= -28.2509 ZZ= -31.9089 XY= 0.7629 XZ= -0.0006 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7831 YY= 6.7206 ZZ= 3.0626 XY= 0.7629 XZ= -0.0006 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7629 YYY= -0.6882 ZZZ= 0.0010 XYY= 3.4698 XXY= -1.8764 XXZ= -0.0011 XZZ= 1.0079 YZZ= -3.0183 YYZ= 0.0015 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.5915 YYYY= -163.1015 ZZZZ= -33.5945 XXXY= 5.4872 XXXZ= 0.0000 YYYX= 6.4731 YYYZ= 0.0029 ZZZX= 0.0012 ZZZY= -0.0016 XXYY= -89.3494 XXZZ= -56.4501 YYZZ= -34.7662 XXYZ= -0.0006 YYXZ= 0.0005 ZZXY= 0.8768 N-N= 2.217841904890D+02 E-N=-1.194740193678D+03 KE= 3.184450176214D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.22910 29.02929 2 (A)--O -19.16671 29.02595 3 (A)--O -14.43004 21.96557 4 (A)--O -10.30577 15.88578 5 (A)--O -10.26872 15.88368 6 (A)--O -10.24676 15.87653 7 (A)--O -1.13680 2.34991 8 (A)--O -1.06436 2.70119 9 (A)--O -0.89166 2.27352 10 (A)--O -0.78450 1.81858 11 (A)--O -0.63493 1.69550 12 (A)--O -0.61402 1.76639 13 (A)--O -0.52890 1.58515 14 (A)--O -0.52020 1.21584 15 (A)--O -0.46751 2.29173 16 (A)--O -0.45164 1.62596 17 (A)--O -0.40623 1.51927 18 (A)--O -0.40378 1.76373 19 (A)--O -0.40326 2.33835 20 (A)--O -0.34298 2.13914 21 (A)--O -0.28469 2.11118 22 (A)--O -0.27025 2.36026 23 (A)--V -0.08736 1.98092 24 (A)--V 0.03800 1.86850 25 (A)--V 0.07246 2.26246 26 (A)--V 0.09295 1.09584 27 (A)--V 0.13071 1.98833 28 (A)--V 0.14970 1.72666 29 (A)--V 0.15677 1.17846 30 (A)--V 0.22736 2.31939 31 (A)--V 0.25868 2.00465 32 (A)--V 0.31856 1.60112 33 (A)--V 0.36238 2.82065 34 (A)--V 0.49167 2.27282 35 (A)--V 0.50386 2.04436 36 (A)--V 0.54841 2.04477 37 (A)--V 0.59116 2.03468 38 (A)--V 0.59497 2.78720 39 (A)--V 0.62117 2.25421 40 (A)--V 0.64746 3.03468 41 (A)--V 0.65673 2.29740 42 (A)--V 0.68301 2.71354 43 (A)--V 0.70387 2.34834 44 (A)--V 0.77992 2.47986 45 (A)--V 0.78590 2.41427 46 (A)--V 0.80720 2.60121 47 (A)--V 0.81086 2.25992 48 (A)--V 0.83035 2.59855 49 (A)--V 0.88057 2.63263 50 (A)--V 0.95187 2.24738 51 (A)--V 0.97300 3.37688 52 (A)--V 0.98962 2.55054 53 (A)--V 1.02150 3.21903 54 (A)--V 1.04496 2.87597 55 (A)--V 1.11820 2.93720 56 (A)--V 1.18907 2.58182 57 (A)--V 1.23254 2.90653 58 (A)--V 1.33311 2.50146 59 (A)--V 1.34806 2.51346 60 (A)--V 1.40930 2.48385 61 (A)--V 1.45154 2.71438 62 (A)--V 1.46912 2.80178 63 (A)--V 1.49858 2.68946 64 (A)--V 1.62262 2.87305 65 (A)--V 1.68789 3.14968 66 (A)--V 1.73140 2.82463 67 (A)--V 1.75477 2.94198 68 (A)--V 1.79408 2.97647 69 (A)--V 1.85908 3.16010 70 (A)--V 1.87728 3.42219 71 (A)--V 1.90866 3.39266 72 (A)--V 1.96270 3.67438 73 (A)--V 2.03178 3.93612 74 (A)--V 2.07379 3.40617 75 (A)--V 2.12371 3.95362 76 (A)--V 2.16279 3.41429 77 (A)--V 2.22244 4.01043 78 (A)--V 2.24352 3.51623 79 (A)--V 2.29296 3.79822 80 (A)--V 2.38845 3.65747 81 (A)--V 2.49113 4.28505 82 (A)--V 2.51365 3.80580 83 (A)--V 2.63070 4.23620 84 (A)--V 2.63598 3.94250 85 (A)--V 2.64553 4.56988 86 (A)--V 2.78621 4.62550 87 (A)--V 2.84409 4.60780 88 (A)--V 2.95438 4.77854 89 (A)--V 3.01157 5.07093 90 (A)--V 3.09005 4.87774 91 (A)--V 3.69821 9.90822 92 (A)--V 3.92123 10.26520 93 (A)--V 3.99371 10.46253 94 (A)--V 4.20150 10.50830 95 (A)--V 4.27290 10.41706 96 (A)--V 4.59863 11.11820 Total kinetic energy from orbitals= 3.184450176214D+02 Exact polarizability: 50.201 2.383 45.424 0.001 0.001 23.390 Approx polarizability: 104.376 9.611 67.334 0.006 0.001 34.134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000168312 -0.000012058 -0.000105763 2 6 -0.000100696 -0.000052491 0.000190321 3 6 -0.000178507 0.000139402 -0.000437696 4 6 -0.000313516 -0.000049514 -0.000134342 5 7 0.000134964 0.000025059 0.000216325 6 1 0.000028418 0.000052834 -0.000031677 7 8 0.000207553 -0.000046926 0.000310616 8 1 0.000005292 -0.000006533 0.000015064 9 1 0.000048180 -0.000049773 -0.000022849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437696 RMS 0.000157300 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000168( 1) -0.000012( 10) -0.000106( 19) 2 C -0.000101( 2) -0.000052( 11) 0.000190( 20) 3 C -0.000179( 3) 0.000139( 12) -0.000438( 21) 4 C -0.000314( 4) -0.000050( 13) -0.000134( 22) 5 N 0.000135( 5) 0.000025( 14) 0.000216( 23) 6 H 0.000028( 6) 0.000053( 15) -0.000032( 24) 7 O 0.000208( 7) -0.000047( 16) 0.000311( 25) 8 H 0.000005( 8) -0.000007( 17) 0.000015( 26) 9 H 0.000048( 9) -0.000050( 18) -0.000023( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000437696 RMS 0.000157300 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7841904890 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 221.7841904890 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) = -321.243586037 A.U. after 11 cycles Convg = 0.2797D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 39.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22836 -19.16848 -14.42947 -10.30726 -10.26893 Alpha occ. eigenvalues -- -10.24615 -1.13597 -1.06648 -0.89096 -0.78466 Alpha occ. eigenvalues -- -0.63529 -0.61375 -0.52865 -0.52012 -0.46961 Alpha occ. eigenvalues -- -0.45270 -0.40571 -0.40540 -0.40235 -0.34204 Alpha occ. eigenvalues -- -0.28430 -0.27160 Alpha virt. eigenvalues -- -0.08774 0.03764 0.07268 0.09277 0.13016 Alpha virt. eigenvalues -- 0.14994 0.15622 0.22693 0.25714 0.31881 Alpha virt. eigenvalues -- 0.36193 0.49135 0.50331 0.54859 0.59069 Alpha virt. eigenvalues -- 0.59608 0.62015 0.64662 0.65669 0.68401 Alpha virt. eigenvalues -- 0.70528 0.78161 0.78271 0.80697 0.81299 Alpha virt. eigenvalues -- 0.83005 0.87962 0.95021 0.97310 0.99027 Alpha virt. eigenvalues -- 1.01960 1.04475 1.11597 1.18973 1.23382 Alpha virt. eigenvalues -- 1.33245 1.34812 1.40990 1.45239 1.46957 Alpha virt. eigenvalues -- 1.49923 1.62276 1.68714 1.72919 1.75274 Alpha virt. eigenvalues -- 1.79267 1.85843 1.87745 1.90803 1.96259 Alpha virt. eigenvalues -- 2.03192 2.07338 2.12355 2.16232 2.22253 Alpha virt. eigenvalues -- 2.24391 2.29233 2.38939 2.49072 2.51439 Alpha virt. eigenvalues -- 2.63165 2.63411 2.64677 2.78575 2.84424 Alpha virt. eigenvalues -- 2.95325 3.01052 3.08971 3.69963 3.92115 Alpha virt. eigenvalues -- 3.99351 4.20066 4.27290 4.59725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.171117 0.172561 -0.028771 -0.067053 0.155555 -0.029618 2 C 0.172561 5.210878 0.303882 -0.180488 -0.045133 0.354046 3 C -0.028771 0.303882 4.557078 0.324641 -0.008026 -0.018778 4 C -0.067053 -0.180488 0.324641 5.181233 0.421984 0.004968 5 N 0.155555 -0.045133 -0.008026 0.421984 6.570942 0.001604 6 H -0.029618 0.354046 -0.018778 0.004968 0.001604 0.510993 7 O 0.001687 -0.066117 0.566310 -0.062420 0.003672 0.000364 8 H 0.003760 0.005885 -0.034307 0.367609 -0.041735 -0.000083 9 H -0.029627 0.354097 -0.018793 0.004967 0.001600 -0.030118 7 8 9 1 O 0.001687 0.003760 -0.029627 2 C -0.066117 0.005885 0.354097 3 C 0.566310 -0.034307 -0.018793 4 C -0.062420 0.367609 0.004967 5 N 0.003672 -0.041735 0.001600 6 H 0.000364 -0.000083 -0.030118 7 O 8.001185 0.000512 0.000356 8 H 0.000512 0.507816 -0.000083 9 H 0.000356 -0.000083 0.510943 Mulliken atomic charges: 1 1 O -0.349613 2 C -0.109610 3 C 0.356764 4 C 0.004559 5 N -0.060462 6 H 0.206623 7 O -0.445549 8 H 0.190627 9 H 0.206660 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.349613 2 C 0.303673 3 C 0.356764 4 C 0.195187 5 N -0.060462 6 H 0.000000 7 O -0.445549 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.424607 2 C 0.100455 3 C 0.756012 4 C -0.163490 5 N 0.212699 6 H 0.042073 7 O -0.647451 8 H 0.082227 9 H 0.042081 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.424607 2 C 0.184610 3 C 0.756012 4 C -0.081264 5 N 0.212699 6 H 0.000000 7 O -0.647451 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 446.9364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1875 Y= -0.6398 Z= -0.0004 Tot= 0.6667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8263 YY= -28.2400 ZZ= -31.9109 XY= 0.7349 XZ= -0.0006 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8339 YY= 6.7524 ZZ= 3.0815 XY= 0.7349 XZ= -0.0006 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8957 YYY= -0.7586 ZZZ= 0.0010 XYY= 3.2424 XXY= -1.8373 XXZ= -0.0012 XZZ= 0.9014 YZZ= -3.0270 YYZ= 0.0015 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.5134 YYYY= -163.1768 ZZZZ= -33.6047 XXXY= 5.3802 XXXZ= 0.0000 YYYX= 6.3943 YYYZ= 0.0029 ZZZX= 0.0012 ZZZY= -0.0016 XXYY= -89.2456 XXZZ= -56.4727 YYZZ= -34.7675 XXYZ= -0.0006 YYXZ= 0.0005 ZZXY= 0.8590 N-N= 2.217841904890D+02 E-N=-1.194728791938D+03 KE= 3.184442359814D+02 Exact polarizability: 50.255 2.360 45.501 0.001 0.001 23.397 Approx polarizability: 104.500 9.549 67.564 0.005 0.001 34.154 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000487541 0.001267140 -0.000011939 2 6 -0.000041281 0.000393804 -0.000052819 3 6 -0.003148146 0.000544753 0.000139470 4 6 0.000785104 -0.000715630 -0.000049636 5 7 -0.000237046 -0.001459761 0.000024911 6 1 -0.000164145 0.000011077 0.000030410 7 8 0.002613557 -0.000077884 -0.000046490 8 1 -0.000147544 0.000010795 -0.000006589 9 1 -0.000148040 0.000025706 -0.000027317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148146 RMS 0.000912078 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7841904890 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 221.7841904890 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) = -321.243665948 A.U. after 11 cycles Convg = 0.2792D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 39.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22986 -19.16495 -14.43062 -10.30426 -10.26851 Alpha occ. eigenvalues -- -10.24738 -1.13764 -1.06224 -0.89239 -0.78436 Alpha occ. eigenvalues -- -0.63459 -0.61431 -0.52917 -0.52031 -0.46547 Alpha occ. eigenvalues -- -0.45056 -0.40690 -0.40412 -0.40202 -0.34398 Alpha occ. eigenvalues -- -0.28509 -0.26884 Alpha virt. eigenvalues -- -0.08700 0.03838 0.07222 0.09312 0.13124 Alpha virt. eigenvalues -- 0.14947 0.15733 0.22777 0.26017 0.31833 Alpha virt. eigenvalues -- 0.36283 0.49198 0.50438 0.54822 0.59163 Alpha virt. eigenvalues -- 0.59380 0.62220 0.64817 0.65676 0.68199 Alpha virt. eigenvalues -- 0.70264 0.77824 0.78907 0.80745 0.80875 Alpha virt. eigenvalues -- 0.83064 0.88152 0.95353 0.97268 0.98887 Alpha virt. eigenvalues -- 1.02361 1.04523 1.12046 1.18840 1.23130 Alpha virt. eigenvalues -- 1.33375 1.34801 1.40870 1.45069 1.46867 Alpha virt. eigenvalues -- 1.49794 1.62246 1.68862 1.73361 1.75677 Alpha virt. eigenvalues -- 1.79551 1.85972 1.87710 1.90928 1.96283 Alpha virt. eigenvalues -- 2.03164 2.07420 2.12387 2.16326 2.22235 Alpha virt. eigenvalues -- 2.24312 2.29359 2.38751 2.49154 2.51291 Alpha virt. eigenvalues -- 2.62974 2.63786 2.64429 2.78664 2.84393 Alpha virt. eigenvalues -- 2.95541 3.01273 3.09041 3.69678 3.92124 Alpha virt. eigenvalues -- 3.99396 4.20234 4.27292 4.60001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.188304 0.171634 -0.027564 -0.069208 0.153023 -0.030057 2 C 0.171634 5.219821 0.301800 -0.183162 -0.046694 0.354617 3 C -0.027564 0.301800 4.550847 0.322696 -0.008949 -0.018322 4 C -0.069208 -0.183162 0.322696 5.181846 0.426601 0.004961 5 N 0.153023 -0.046694 -0.008949 0.426601 6.588562 0.001699 6 H -0.030057 0.354617 -0.018322 0.004961 0.001699 0.509598 7 O 0.001654 -0.066124 0.569985 -0.062426 0.003672 0.000302 8 H 0.003702 0.005906 -0.031908 0.367161 -0.042268 -0.000085 9 H -0.030067 0.354669 -0.018337 0.004960 0.001695 -0.029975 7 8 9 1 O 0.001654 0.003702 -0.030067 2 C -0.066124 0.005906 0.354669 3 C 0.569985 -0.031908 -0.018337 4 C -0.062426 0.367161 0.004960 5 N 0.003672 -0.042268 0.001695 6 H 0.000302 -0.000085 -0.029975 7 O 7.976622 0.000410 0.000294 8 H 0.000410 0.502428 -0.000085 9 H 0.000294 -0.000085 0.509548 Mulliken atomic charges: 1 1 O -0.361422 2 C -0.112467 3 C 0.359751 4 C 0.006571 5 N -0.077341 6 H 0.207260 7 O -0.424389 8 H 0.194739 9 H 0.207297 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.361422 2 C 0.302090 3 C 0.359751 4 C 0.201310 5 N -0.077341 6 H 0.000000 7 O -0.424389 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.439117 2 C 0.104538 3 C 0.740419 4 C -0.147064 5 N 0.186918 6 H 0.040727 7 O -0.611956 8 H 0.084801 9 H 0.040734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.439117 2 C 0.186000 3 C 0.740419 4 C -0.062263 5 N 0.186918 6 H 0.000000 7 O -0.611956 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 446.8433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2948 Y= -0.6169 Z= -0.0003 Tot= 0.6837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6835 YY= -28.2615 ZZ= -31.9071 XY= 0.7910 XZ= -0.0006 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7328 YY= 6.6892 ZZ= 3.0436 XY= 0.7910 XZ= -0.0006 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6306 YYY= -0.6172 ZZZ= 0.0010 XYY= 3.6973 XXY= -1.9160 XXZ= -0.0011 XZZ= 1.1143 YZZ= -3.0096 YYZ= 0.0015 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.6771 YYYY= -163.0265 ZZZZ= -33.5848 XXXY= 5.5954 XXXZ= 0.0001 YYYX= 6.5517 YYYZ= 0.0029 ZZZX= 0.0012 ZZZY= -0.0016 XXYY= -89.4543 XXZZ= -56.4283 YYZZ= -34.7647 XXYZ= -0.0006 YYXZ= 0.0005 ZZXY= 0.8945 N-N= 2.217841904890D+02 E-N=-1.194751526986D+03 KE= 3.184457488648D+02 Exact polarizability: 50.152 2.404 45.344 0.001 0.001 23.380 Approx polarizability: 104.263 9.664 67.107 0.006 0.001 34.113 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000569180 -0.000872978 -0.000012186 2 6 0.000315258 -0.000735774 -0.000052152 3 6 0.002158999 -0.000503162 0.000139328 4 6 -0.001243500 0.000236125 -0.000049371 5 7 0.000690429 0.001531916 0.000025194 6 1 0.000127843 0.000066491 0.000073746 7 8 -0.001806327 0.000206958 -0.000047359 8 1 0.000182674 -0.000010506 -0.000006478 9 1 0.000143805 0.000080930 -0.000070722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158999 RMS 0.000732625 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7841904890 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 221.7841904890 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) = -321.244084697 A.U. after 10 cycles Convg = 0.7911D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 39.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22911 -19.16643 -14.43133 -10.30559 -10.26659 Alpha occ. eigenvalues -- -10.24842 -1.13686 -1.06415 -0.89249 -0.78371 Alpha occ. eigenvalues -- -0.63481 -0.61462 -0.52929 -0.51887 -0.46725 Alpha occ. eigenvalues -- -0.45166 -0.40600 -0.40345 -0.40316 -0.34404 Alpha occ. eigenvalues -- -0.28497 -0.27022 Alpha virt. eigenvalues -- -0.08775 0.03733 0.07159 0.09647 0.12969 Alpha virt. eigenvalues -- 0.14695 0.16092 0.22836 0.25844 0.31780 Alpha virt. eigenvalues -- 0.36147 0.49398 0.50306 0.54957 0.58996 Alpha virt. eigenvalues -- 0.59329 0.62161 0.64718 0.65710 0.68226 Alpha virt. eigenvalues -- 0.70273 0.77884 0.78608 0.80939 0.81076 Alpha virt. eigenvalues -- 0.82636 0.88373 0.95061 0.97362 0.98993 Alpha virt. eigenvalues -- 1.02162 1.04492 1.11805 1.18948 1.23326 Alpha virt. eigenvalues -- 1.33274 1.34857 1.40825 1.45007 1.46879 Alpha virt. eigenvalues -- 1.49848 1.62296 1.68762 1.73181 1.75526 Alpha virt. eigenvalues -- 1.79454 1.85920 1.87756 1.90874 1.96256 Alpha virt. eigenvalues -- 2.03250 2.07455 2.12311 2.16299 2.22193 Alpha virt. eigenvalues -- 2.24410 2.29305 2.38826 2.49123 2.51281 Alpha virt. eigenvalues -- 2.63110 2.63630 2.64435 2.78666 2.84373 Alpha virt. eigenvalues -- 2.95417 3.01111 3.09004 3.69736 3.92056 Alpha virt. eigenvalues -- 3.99417 4.20063 4.27414 4.59901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.173679 0.171470 -0.027339 -0.069004 0.157126 -0.029594 2 C 0.171470 5.212850 0.304669 -0.180492 -0.046425 0.355395 3 C -0.027339 0.304669 4.553595 0.321512 -0.009146 -0.018847 4 C -0.069004 -0.180492 0.321512 5.187016 0.424129 0.004914 5 N 0.157126 -0.046425 -0.009146 0.424129 6.581673 0.001667 6 H -0.029594 0.355395 -0.018847 0.004914 0.001667 0.501587 7 O 0.001672 -0.066130 0.568901 -0.062632 0.003671 0.000287 8 H 0.003788 0.006043 -0.033247 0.365761 -0.042687 -0.000087 9 H -0.029604 0.355445 -0.018862 0.004913 0.001662 -0.028671 7 8 9 1 O 0.001672 0.003788 -0.029604 2 C -0.066130 0.006043 0.355445 3 C 0.568901 -0.033247 -0.018862 4 C -0.062632 0.365761 0.004913 5 N 0.003671 -0.042687 0.001662 6 H 0.000287 -0.000087 -0.028671 7 O 7.988789 0.000614 0.000279 8 H 0.000614 0.517143 -0.000087 9 H 0.000279 -0.000087 0.501542 Mulliken atomic charges: 1 1 O -0.352194 2 C -0.112825 3 C 0.358765 4 C 0.003885 5 N -0.071670 6 H 0.213349 7 O -0.435451 8 H 0.182758 9 H 0.213383 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.352194 2 C 0.313907 3 C 0.358765 4 C 0.186643 5 N -0.071670 6 H 0.000000 7 O -0.435451 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.428769 2 C 0.099187 3 C 0.746900 4 C -0.155122 5 N 0.195473 6 H 0.048470 7 O -0.629549 8 H 0.074935 9 H 0.048475 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.428769 2 C 0.196132 3 C 0.746900 4 C -0.080186 5 N 0.195473 6 H 0.000000 7 O -0.629549 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 446.8894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0421 Y= -0.8468 Z= -0.0004 Tot= 0.8478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7605 YY= -28.2698 ZZ= -31.8837 XY= 0.7854 XZ= -0.0006 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7891 YY= 6.7015 ZZ= 3.0876 XY= 0.7854 XZ= -0.0006 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7926 YYY= -1.7351 ZZZ= 0.0011 XYY= 3.4605 XXY= -2.1021 XXZ= -0.0011 XZZ= 1.0047 YZZ= -3.1825 YYZ= 0.0014 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.6738 YYYY= -163.4760 ZZZZ= -33.5058 XXXY= 5.5477 XXXZ= 0.0000 YYYX= 6.5162 YYYZ= 0.0029 ZZZX= 0.0012 ZZZY= -0.0016 XXYY= -89.3909 XXZZ= -56.4432 YYZZ= -34.6307 XXYZ= -0.0006 YYXZ= 0.0005 ZZXY= 0.8829 N-N= 2.217841904890D+02 E-N=-1.194738889443D+03 KE= 3.184428212529D+02 Exact polarizability: 50.181 2.461 45.527 0.001 0.001 23.334 Approx polarizability: 104.275 9.921 67.663 0.006 0.001 34.073 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000349245 0.001739075 -0.000012023 2 6 0.000787354 0.000006053 -0.000052881 3 6 -0.000611508 -0.001037429 0.000139636 4 6 0.000046795 -0.000398365 -0.000049479 5 7 -0.000173042 -0.000950243 0.000025013 6 1 -0.000101042 -0.000061920 0.000146348 7 8 0.000491052 0.000768274 -0.000046995 8 1 -0.000005391 -0.000017952 -0.000006503 9 1 -0.000084973 -0.000047491 -0.000143117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739075 RMS 0.000517659 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7841904890 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 221.7841904890 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) = -321.243150219 A.U. after 10 cycles Convg = 0.8740D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 39.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22912 -19.16700 -14.42875 -10.30595 -10.27087 Alpha occ. eigenvalues -- -10.24511 -1.13677 -1.06459 -0.89086 -0.78533 Alpha occ. eigenvalues -- -0.63511 -0.61347 -0.52854 -0.52160 -0.46777 Alpha occ. eigenvalues -- -0.45158 -0.40649 -0.40409 -0.40335 -0.34194 Alpha occ. eigenvalues -- -0.28441 -0.27028 Alpha virt. eigenvalues -- -0.08700 0.03867 0.07302 0.08925 0.13132 Alpha virt. eigenvalues -- 0.15264 0.15323 0.22632 0.25888 0.31934 Alpha virt. eigenvalues -- 0.36330 0.48932 0.50458 0.54715 0.59240 Alpha virt. eigenvalues -- 0.59669 0.62078 0.64775 0.65632 0.68372 Alpha virt. eigenvalues -- 0.70504 0.78098 0.78568 0.80368 0.81227 Alpha virt. eigenvalues -- 0.83435 0.87747 0.95315 0.97237 0.98931 Alpha virt. eigenvalues -- 1.02137 1.04499 1.11836 1.18865 1.23182 Alpha virt. eigenvalues -- 1.33347 1.34752 1.41035 1.45301 1.46944 Alpha virt. eigenvalues -- 1.49867 1.62227 1.68814 1.73098 1.75427 Alpha virt. eigenvalues -- 1.79361 1.85895 1.87698 1.90857 1.96282 Alpha virt. eigenvalues -- 2.03104 2.07301 2.12431 2.16259 2.22294 Alpha virt. eigenvalues -- 2.24290 2.29286 2.38865 2.49103 2.51448 Alpha virt. eigenvalues -- 2.63026 2.63565 2.64672 2.78574 2.84443 Alpha virt. eigenvalues -- 2.95458 3.01203 3.09006 3.69904 3.92190 Alpha virt. eigenvalues -- 3.99323 4.20233 4.27168 4.59824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.185776 0.172692 -0.028995 -0.067234 0.151384 -0.030079 2 C 0.172692 5.218222 0.300830 -0.183099 -0.045390 0.353154 3 C -0.028995 0.300830 4.554300 0.325790 -0.007843 -0.018237 4 C -0.067234 -0.183099 0.325790 5.176119 0.424544 0.005016 5 N 0.151384 -0.045390 -0.007843 0.424544 6.577818 0.001636 6 H -0.030079 0.353154 -0.018237 0.005016 0.001636 0.519161 7 O 0.001670 -0.066137 0.567524 -0.062228 0.003674 0.000382 8 H 0.003675 0.005751 -0.032945 0.368775 -0.041335 -0.000081 9 H -0.030088 0.353207 -0.018252 0.005015 0.001631 -0.031452 7 8 9 1 O 0.001670 0.003675 -0.030088 2 C -0.066137 0.005751 0.353207 3 C 0.567524 -0.032945 -0.018252 4 C -0.062228 0.368775 0.005015 5 N 0.003674 -0.041335 0.001631 6 H 0.000382 -0.000081 -0.031452 7 O 7.988921 0.000311 0.000373 8 H 0.000311 0.493462 -0.000081 9 H 0.000373 -0.000081 0.519106 Mulliken atomic charges: 1 1 O -0.358800 2 C -0.109231 3 C 0.357828 4 C 0.007302 5 N -0.066118 6 H 0.200500 7 O -0.434489 8 H 0.202469 9 H 0.200540 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.358800 2 C 0.291809 3 C 0.357828 4 C 0.209771 5 N -0.066118 6 H 0.000000 7 O -0.434489 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.434909 2 C 0.105767 3 C 0.749648 4 C -0.155490 5 N 0.204224 6 H 0.034308 7 O -0.629845 8 H 0.091979 9 H 0.034318 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.434909 2 C 0.174393 3 C 0.749648 4 C -0.063511 5 N 0.204224 6 H 0.000000 7 O -0.629845 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 446.8921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0650 Y= -0.4104 Z= -0.0004 Tot= 0.4156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7482 YY= -28.2348 ZZ= -31.9347 XY= 0.7404 XZ= -0.0006 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7756 YY= 6.7377 ZZ= 3.0379 XY= 0.7404 XZ= -0.0006 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7339 YYY= 0.3550 ZZZ= 0.0010 XYY= 3.4784 XXY= -1.6510 XXZ= -0.0012 XZZ= 1.0110 YZZ= -2.8538 YYZ= 0.0015 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.5065 YYYY= -162.7583 ZZZZ= -33.6853 XXXY= 5.4270 XXXZ= 0.0000 YYYX= 6.4283 YYYZ= 0.0029 ZZZX= 0.0012 ZZZY= -0.0015 XXYY= -89.3097 XXZZ= -56.4573 YYZZ= -34.9051 XXYZ= -0.0006 YYXZ= 0.0005 ZZXY= 0.8707 N-N= 2.217841904890D+02 E-N=-1.194741093358D+03 KE= 3.184472111595D+02 Exact polarizability: 50.225 2.305 45.327 0.001 0.001 23.444 Approx polarizability: 104.485 9.301 67.027 0.006 0.001 34.196 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000290259 -0.001359036 -0.000012103 2 6 -0.000525153 -0.000335868 -0.000052087 3 6 -0.000322176 0.001068389 0.000139172 4 6 -0.000545543 -0.000077194 -0.000049520 5 7 0.000661910 0.001039385 0.000025090 6 1 0.000068390 0.000118546 -0.000050983 7 8 0.000244571 -0.000638615 -0.000046873 8 1 0.000043356 0.000051194 -0.000006562 9 1 0.000084386 0.000133198 0.000053866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359036 RMS 0.000468879 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7841904890 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 221.7841904890 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) = -321.243578378 A.U. after 9 cycles Convg = 0.6574D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 39.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22910 -19.16671 -14.43004 -10.30577 -10.26872 Alpha occ. eigenvalues -- -10.24676 -1.13680 -1.06436 -0.89167 -0.78451 Alpha occ. eigenvalues -- -0.63494 -0.61403 -0.52892 -0.52019 -0.46751 Alpha occ. eigenvalues -- -0.45165 -0.40623 -0.40380 -0.40324 -0.34299 Alpha occ. eigenvalues -- -0.28470 -0.27025 Alpha virt. eigenvalues -- -0.08736 0.03799 0.07246 0.09286 0.13068 Alpha virt. eigenvalues -- 0.14960 0.15699 0.22736 0.25867 0.31855 Alpha virt. eigenvalues -- 0.36237 0.49165 0.50387 0.54840 0.59112 Alpha virt. eigenvalues -- 0.59499 0.62118 0.64745 0.65675 0.68301 Alpha virt. eigenvalues -- 0.70387 0.77986 0.78595 0.80716 0.81088 Alpha virt. eigenvalues -- 0.83035 0.88060 0.95187 0.97299 0.98962 Alpha virt. eigenvalues -- 1.02150 1.04496 1.11820 1.18907 1.23254 Alpha virt. eigenvalues -- 1.33311 1.34806 1.40930 1.45154 1.46912 Alpha virt. eigenvalues -- 1.49858 1.62262 1.68788 1.73140 1.75477 Alpha virt. eigenvalues -- 1.79407 1.85908 1.87727 1.90866 1.96270 Alpha virt. eigenvalues -- 2.03178 2.07379 2.12371 2.16279 2.22244 Alpha virt. eigenvalues -- 2.24351 2.29296 2.38845 2.49113 2.51365 Alpha virt. eigenvalues -- 2.63070 2.63598 2.64553 2.78620 2.84408 Alpha virt. eigenvalues -- 2.95438 3.01156 3.09005 3.69821 3.92123 Alpha virt. eigenvalues -- 3.99371 4.20150 4.27290 4.59863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.179693 0.172127 -0.028163 -0.068139 0.154301 -0.029356 2 C 0.172127 5.215360 0.302856 -0.181805 -0.045915 0.355559 3 C -0.028163 0.302856 4.553884 0.323661 -0.008482 -0.018145 4 C -0.068139 -0.181805 0.323661 5.181548 0.424308 0.004841 5 N 0.154301 -0.045915 -0.008482 0.424308 6.579705 0.001645 6 H -0.029356 0.355559 -0.018145 0.004841 0.001645 0.501281 7 O 0.001671 -0.066124 0.568175 -0.062428 0.003673 0.000313 8 H 0.003731 0.005895 -0.033100 0.367388 -0.042002 -0.000081 9 H -0.030337 0.353047 -0.018975 0.005092 0.001653 -0.030043 7 8 9 1 O 0.001671 0.003731 -0.030337 2 C -0.066124 0.005895 0.353047 3 C 0.568175 -0.033100 -0.018975 4 C -0.062428 0.367388 0.005092 5 N 0.003673 -0.042002 0.001653 6 H 0.000313 -0.000081 -0.030043 7 O 7.988886 0.000460 0.000345 8 H 0.000460 0.505109 -0.000087 9 H 0.000345 -0.000087 0.519419 Mulliken atomic charges: 1 1 O -0.355528 2 C -0.110999 3 C 0.358288 4 C 0.005534 5 N -0.068885 6 H 0.213988 7 O -0.434971 8 H 0.192686 9 H 0.199886 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.355528 2 C 0.302875 3 C 0.358288 4 C 0.198221 5 N -0.068885 6 H 0.000000 7 O -0.434971 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.431902 2 C 0.102540 3 C 0.748275 4 C -0.155344 5 N 0.199873 6 H 0.046869 7 O -0.629702 8 H 0.083512 9 H 0.035879 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431902 2 C 0.185288 3 C 0.748275 4 C -0.071831 5 N 0.199873 6 H 0.000000 7 O -0.629702 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 446.8901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0538 Y= -0.6282 Z= -0.1127 Tot= 0.6405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7544 YY= -28.2512 ZZ= -31.9093 XY= 0.7629 XZ= -0.0025 YZ= 0.0466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7828 YY= 6.7204 ZZ= 3.0624 XY= 0.7629 XZ= -0.0025 YZ= 0.0466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7628 YYY= -0.6871 ZZZ= -0.1725 XYY= 3.4697 XXY= -1.8763 XXZ= -0.1471 XZZ= 1.0079 YZZ= -3.0178 YYZ= -0.2243 XYZ= 0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.5908 YYYY= -163.1043 ZZZZ= -33.5959 XXXY= 5.4872 XXXZ= -0.0485 YYYX= 6.4732 YYYZ= 0.2619 ZZZX= -0.0035 ZZZY= 0.1367 XXYY= -89.3496 XXZZ= -56.4504 YYZZ= -34.7675 XXYZ= -0.0009 YYXZ= 0.0197 ZZXY= 0.8768 N-N= 2.217841904890D+02 E-N=-1.194740064133D+03 KE= 3.184449907869D+02 Exact polarizability: 50.202 2.383 45.423 0.010 -0.054 23.389 Approx polarizability: 104.377 9.611 67.334 0.040 -0.046 34.134 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000028580 0.000195521 0.000358931 2 6 0.000130485 -0.000162574 -0.000626259 3 6 -0.000471319 0.000013428 -0.000396166 4 6 -0.000249343 -0.000232705 -0.000022711 5 7 0.000251804 0.000036786 0.000350583 6 1 -0.000002513 0.000101117 0.000046093 7 8 0.000368384 0.000065012 0.000609607 8 1 0.000016289 -0.000000469 -0.000280202 9 1 -0.000015206 -0.000016115 -0.000039875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626259 RMS 0.000264721 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7841904890 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 221.7841904890 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) = -321.243577852 A.U. after 9 cycles Convg = 0.7340D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 96 NOA= 22 NOB= 22 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 39.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22910 -19.16672 -14.43004 -10.30577 -10.26872 Alpha occ. eigenvalues -- -10.24676 -1.13680 -1.06436 -0.89167 -0.78451 Alpha occ. eigenvalues -- -0.63494 -0.61403 -0.52892 -0.52019 -0.46751 Alpha occ. eigenvalues -- -0.45165 -0.40623 -0.40379 -0.40325 -0.34299 Alpha occ. eigenvalues -- -0.28470 -0.27025 Alpha virt. eigenvalues -- -0.08736 0.03799 0.07246 0.09286 0.13068 Alpha virt. eigenvalues -- 0.14960 0.15699 0.22736 0.25867 0.31855 Alpha virt. eigenvalues -- 0.36237 0.49165 0.50387 0.54840 0.59112 Alpha virt. eigenvalues -- 0.59499 0.62118 0.64744 0.65675 0.68301 Alpha virt. eigenvalues -- 0.70387 0.77985 0.78595 0.80716 0.81087 Alpha virt. eigenvalues -- 0.83035 0.88060 0.95187 0.97299 0.98962 Alpha virt. eigenvalues -- 1.02150 1.04496 1.11820 1.18907 1.23254 Alpha virt. eigenvalues -- 1.33311 1.34806 1.40930 1.45154 1.46912 Alpha virt. eigenvalues -- 1.49858 1.62262 1.68788 1.73140 1.75477 Alpha virt. eigenvalues -- 1.79407 1.85908 1.87727 1.90866 1.96270 Alpha virt. eigenvalues -- 2.03178 2.07379 2.12371 2.16279 2.22244 Alpha virt. eigenvalues -- 2.24351 2.29296 2.38845 2.49113 2.51365 Alpha virt. eigenvalues -- 2.63070 2.63598 2.64553 2.78620 2.84408 Alpha virt. eigenvalues -- 2.95438 3.01156 3.09005 3.69821 3.92123 Alpha virt. eigenvalues -- 3.99371 4.20150 4.27290 4.59863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.179693 0.172127 -0.028163 -0.068138 0.154300 -0.030327 2 C 0.172127 5.215361 0.302856 -0.181807 -0.045914 0.352995 3 C -0.028163 0.302856 4.553907 0.323662 -0.008482 -0.018960 4 C -0.068138 -0.181807 0.323662 5.181541 0.424310 0.005092 5 N 0.154300 -0.045914 -0.008482 0.424310 6.579703 0.001657 6 H -0.030327 0.352995 -0.018960 0.005092 0.001657 0.519467 7 O 0.001671 -0.066125 0.568173 -0.062428 0.003673 0.000354 8 H 0.003731 0.005895 -0.033101 0.367389 -0.042002 -0.000087 9 H -0.029366 0.355609 -0.018160 0.004840 0.001640 -0.030042 7 8 9 1 O 0.001671 0.003731 -0.029366 2 C -0.066125 0.005895 0.355609 3 C 0.568173 -0.033101 -0.018160 4 C -0.062428 0.367389 0.004840 5 N 0.003673 -0.042002 0.001640 6 H 0.000354 -0.000087 -0.030042 7 O 7.988881 0.000460 0.000304 8 H 0.000460 0.505108 -0.000081 9 H 0.000304 -0.000081 0.501229 Mulliken atomic charges: 1 1 O -0.355528 2 C -0.110997 3 C 0.358269 4 C 0.005539 5 N -0.068886 6 H 0.199851 7 O -0.434963 8 H 0.192688 9 H 0.214027 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.355528 2 C 0.302881 3 C 0.358269 4 C 0.198227 5 N -0.068886 6 H 0.000000 7 O -0.434963 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.431903 2 C 0.102541 3 C 0.748264 4 C -0.155344 5 N 0.199872 6 H 0.035873 7 O -0.629696 8 H 0.083514 9 H 0.046878 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.431903 2 C 0.185292 3 C 0.748264 4 C -0.071830 5 N 0.199872 6 H 0.000000 7 O -0.629696 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 446.8900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0538 Y= -0.6282 Z= 0.1120 Tot= 0.6404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7544 YY= -28.2512 ZZ= -31.9092 XY= 0.7629 XZ= 0.0013 YZ= -0.0469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7828 YY= 6.7204 ZZ= 3.0624 XY= 0.7629 XZ= 0.0013 YZ= -0.0469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7627 YYY= -0.6870 ZZZ= 0.1746 XYY= 3.4697 XXY= -1.8763 XXZ= 0.1448 XZZ= 1.0079 YZZ= -3.0178 YYZ= 0.2273 XYZ= -0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.5905 YYYY= -163.1044 ZZZZ= -33.5958 XXXY= 5.4872 XXXZ= 0.0485 YYYX= 6.4732 YYYZ= -0.2561 ZZZX= 0.0058 ZZZY= -0.1398 XXYY= -89.3496 XXZZ= -56.4504 YYZZ= -34.7675 XXYZ= -0.0003 YYXZ= -0.0186 ZZXY= 0.8768 N-N= 2.217841904890D+02 E-N=-1.194740074710D+03 KE= 3.184449936651D+02 Exact polarizability: 50.203 2.383 45.423 -0.008 0.056 23.389 Approx polarizability: 104.377 9.611 67.334 -0.029 0.048 34.134 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000028592 0.000195629 -0.000383057 2 6 0.000130663 -0.000162418 0.000521277 3 6 -0.000472174 0.000013411 0.000674967 4 6 -0.000249163 -0.000232527 -0.000076290 5 7 0.000251620 0.000036656 -0.000300477 6 1 -0.000031283 -0.000030773 0.000042936 7 8 0.000369172 0.000065021 -0.000703467 8 1 0.000016277 -0.000000529 0.000267136 9 1 0.000013479 0.000115529 -0.000043026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703467 RMS 0.000284331 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= 6.5353425881D-04 Isotropic polarizability= 39.67 Bohr**3. 1 2 3 1 0.502027D+02 2 0.238314D+01 0.454236D+02 3 0.104147D-02 0.679738D-03 0.233884D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.1640675315D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 6.4955064247D-04 Max difference in off-diagonal hyperpolarizabilities= 4.3476051671D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.270882D+02 K= 2 block: 1 2 1 -0.115200D+02 2 0.413543D+02 0.529862D+02 K= 3 block: 1 2 3 1 -0.242511D-01 2 0.629229D-04 -0.122540D-01 3 0.470681D+01 -0.291722D+02 0.426624D-02 Full mass-weighted force constant matrix: Low frequencies --- -12.8408 -12.6634 -3.9311 -0.0008 0.0003 0.0005 Low frequencies --- 175.0954 392.2973 449.5566 Diagonal vibrational polarizability: 6.1152803 4.9666875 19.2584007 Diagonal vibrational hyperpolarizability: -36.0286121 13.8816154 -0.0212753 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 -- 175.0924 392.2972 449.5566 Red. masses -- 3.4352 4.0266 5.7243 Frc consts -- 0.0620 0.3651 0.6816 IR Inten -- 20.5559 2.3814 14.6189 Raman Activ -- 0.1426 0.2400 3.0837 Depolar (P) -- 0.7500 0.7500 0.7036 Depolar (U) -- 0.8571 0.8571 0.8260 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.22 0.00 0.00 0.16 0.10 -0.06 0.00 2 6 0.00 0.00 -0.21 0.00 0.00 -0.03 0.16 0.22 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.26 -0.01 0.20 0.00 4 6 0.00 0.00 -0.22 0.00 0.00 0.17 -0.16 0.20 0.00 5 7 0.00 0.00 0.05 0.00 0.00 -0.31 -0.11 -0.06 0.00 6 1 -0.16 0.32 -0.47 0.02 0.49 -0.38 0.34 0.24 0.00 7 8 0.00 0.00 0.20 0.00 0.00 -0.14 -0.02 -0.39 0.00 8 1 0.00 0.00 -0.33 0.00 0.00 -0.01 -0.46 0.28 0.00 9 1 0.16 -0.32 -0.47 -0.02 -0.49 -0.38 0.34 0.24 0.00 4 5 6 A A A Frequencies -- 601.6842 652.2559 822.0916 Red. masses -- 3.0927 8.3016 10.3950 Frc consts -- 0.6597 2.0809 4.1392 IR Inten -- 0.4859 8.2360 32.7154 Raman Activ -- 2.9179 7.2337 5.2200 Depolar (P) -- 0.7500 0.3716 0.2329 Depolar (U) -- 0.8571 0.5418 0.3778 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.13 0.32 -0.03 0.00 -0.16 -0.03 0.00 2 6 0.00 0.00 0.09 0.14 -0.15 0.00 -0.19 0.28 0.00 3 6 0.00 0.00 0.25 -0.36 -0.08 0.00 -0.13 0.30 0.00 4 6 0.00 0.00 -0.21 0.10 0.12 0.00 0.31 -0.06 0.00 5 7 0.00 0.00 0.19 0.17 0.13 0.00 0.40 -0.48 0.00 6 1 0.34 0.46 -0.20 0.31 -0.12 -0.01 -0.07 0.31 0.01 7 8 0.00 0.00 -0.08 -0.45 0.01 0.00 -0.16 0.02 0.00 8 1 0.00 0.00 -0.33 0.48 0.02 0.00 -0.17 0.04 0.00 9 1 -0.34 -0.46 -0.20 0.31 -0.12 0.01 -0.07 0.32 -0.01 7 8 9 A A A Frequencies -- 845.8666 876.0251 892.6926 Red. masses -- 1.1672 5.8481 3.6689 Frc consts -- 0.4921 2.6442 1.7226 IR Inten -- 16.8645 53.5534 64.7537 Raman Activ -- 2.4633 9.8784 1.2572 Depolar (P) -- 0.7500 0.4416 0.4492 Depolar (U) -- 0.8571 0.6126 0.6199 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.02 0.05 0.25 0.00 0.17 0.27 0.00 2 6 0.00 0.00 -0.05 0.24 0.28 0.00 -0.03 -0.16 0.00 3 6 0.00 0.00 0.02 -0.08 -0.14 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.10 -0.04 -0.39 0.00 -0.10 0.08 0.00 5 7 0.00 0.00 0.02 -0.14 -0.09 0.00 0.00 -0.22 0.00 6 1 -0.04 -0.13 0.04 0.12 0.28 0.00 -0.45 -0.23 -0.01 7 8 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 -0.97 0.37 -0.51 0.00 -0.51 0.17 0.00 9 1 0.04 0.13 0.04 0.12 0.29 0.00 -0.45 -0.23 0.01 10 11 12 A A A Frequencies -- 990.9281 997.1292 1172.2661 Red. masses -- 2.2915 8.1629 1.8729 Frc consts -- 1.3257 4.7819 1.5164 IR Inten -- 2.7062 10.0934 11.5384 Raman Activ -- 0.3182 3.5884 9.4173 Depolar (P) -- 0.7500 0.3846 0.3289 Depolar (U) -- 0.8571 0.5555 0.4950 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.05 0.42 -0.18 0.00 0.04 -0.02 0.00 2 6 0.00 0.00 0.21 -0.47 0.32 0.00 -0.01 -0.07 0.00 3 6 0.00 0.00 -0.23 0.04 -0.13 0.00 0.00 0.24 0.00 4 6 0.00 0.00 0.10 -0.05 -0.08 0.00 0.01 -0.05 0.00 5 7 0.00 0.00 -0.02 -0.05 0.04 0.00 -0.08 -0.01 0.00 6 1 0.03 0.61 -0.22 -0.39 0.23 0.05 -0.27 -0.12 0.00 7 8 0.00 0.00 0.04 0.04 0.04 0.00 0.01 -0.04 0.00 8 1 0.00 0.00 -0.23 0.03 -0.10 0.00 0.83 -0.26 0.00 9 1 -0.03 -0.61 -0.22 -0.39 0.23 -0.05 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1176.1491 1276.0616 1320.0048 Red. masses -- 1.1131 2.6750 1.4820 Frc consts -- 0.9072 2.5664 1.5214 IR Inten -- 2.3188 16.2885 1.9170 Raman Activ -- 5.7956 4.0808 2.2366 Depolar (P) -- 0.7500 0.7455 0.6965 Depolar (U) -- 0.8571 0.8542 0.8211 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.05 -0.05 -0.02 0.00 -0.01 -0.07 0.00 2 6 0.00 0.00 -0.05 0.07 0.10 0.00 0.14 0.07 0.00 3 6 0.00 0.00 -0.05 0.00 -0.20 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.02 -0.04 0.25 0.00 0.04 -0.03 0.00 5 7 0.00 0.00 -0.01 -0.02 -0.14 0.00 0.02 0.06 0.00 6 1 0.70 -0.04 0.06 -0.24 0.02 0.02 -0.62 -0.16 0.07 7 8 0.00 0.00 0.01 0.02 0.02 0.00 -0.04 0.00 0.00 8 1 0.00 0.00 -0.02 0.85 0.06 0.00 -0.34 0.07 0.00 9 1 -0.70 0.04 0.06 -0.24 0.02 -0.02 -0.62 -0.16 -0.06 16 17 18 A A A Frequencies -- 1475.7760 1611.2507 1841.0201 Red. masses -- 1.0820 8.5867 12.5744 Frc consts -- 1.3884 13.1342 25.1104 IR Inten -- 8.5437 44.1734 236.7671 Raman Activ -- 15.0535 24.0217 28.3745 Depolar (P) -- 0.5985 0.1848 0.4239 Depolar (U) -- 0.7488 0.3119 0.5954 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 0.03 0.01 0.00 -0.02 0.02 0.00 2 6 -0.02 0.08 0.00 -0.02 -0.03 0.00 -0.04 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 -0.04 0.00 0.82 -0.01 0.00 4 6 0.00 0.00 0.00 0.62 0.10 0.00 -0.01 0.01 0.00 5 7 0.00 -0.01 0.00 -0.49 -0.09 0.00 -0.07 -0.03 0.00 6 1 0.18 -0.53 0.42 0.11 0.01 -0.01 0.08 0.01 0.02 7 8 0.00 0.00 0.00 -0.01 0.02 0.00 -0.52 0.00 0.00 8 1 0.01 -0.01 0.00 -0.41 0.41 0.00 0.19 -0.02 0.00 9 1 0.18 -0.53 -0.42 0.11 0.01 0.01 0.08 0.01 -0.02 19 20 21 A A A Frequencies -- 3078.5910 3129.1918 3267.8814 Red. masses -- 1.0568 1.1090 1.0965 Frc consts -- 5.9015 6.3982 6.8993 IR Inten -- 1.7114 2.9700 0.3189 Raman Activ -- 121.0458 81.8329 99.7145 Depolar (P) -- 0.1133 0.7500 0.2760 Depolar (U) -- 0.2035 0.8571 0.4326 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.00 0.10 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.09 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.39 0.59 0.06 -0.41 -0.57 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.97 0.00 9 1 -0.07 0.38 -0.59 -0.07 0.41 -0.57 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 85.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 214.77666 482.79631 686.04078 X 0.99999 0.00481 0.00000 Y -0.00481 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40327 0.17940 0.12625 Rotational constants (GHZ): 8.40287 3.73810 2.63066 Zero-point vibrational energy 161757.9 (Joules/Mol) 38.66107 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 251.92 564.43 646.81 865.69 938.45 (Kelvin) 1182.81 1217.01 1260.40 1284.38 1425.72 1434.64 1686.63 1692.21 1835.97 1899.19 2123.31 2318.23 2648.81 4429.40 4502.20 4701.75 Zero-point correction= 0.061610 (Hartree/Particle) Thermal correction to Energy= 0.066315 Thermal correction to Enthalpy= 0.067259 Thermal correction to Gibbs Free Energy= 0.033521 Sum of electronic and zero-point Energies= -321.181926 Sum of electronic and thermal Energies= -321.177221 Sum of electronic and thermal Enthalpies= -321.176277 Sum of electronic and thermal Free Energies= -321.210015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.613 16.537 71.007 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.234 Rotational 0.889 2.981 25.767 Vibrational 39.836 10.575 6.006 Vibration 1 0.627 1.873 2.380 Vibration 2 0.760 1.487 0.991 Vibration 3 0.808 1.362 0.797 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.381285D-15 -15.418750 -35.502984 Total V=0 0.831722D+13 12.919978 29.749350 Vib (Bot) 0.129612D-27 -27.887356 -64.213011 Vib (Bot) 1 0.114903D+01 0.060332 0.138919 Vib (Bot) 2 0.456887D+00 -0.340191 -0.783319 Vib (Bot) 3 0.381596D+00 -0.418396 -0.963393 Vib (Bot) 4 0.247740D+00 -0.606004 -1.395377 Vib (V=0) 0.282730D+01 0.451372 1.039324 Vib (V=0) 1 0.175310D+01 0.243808 0.561388 Vib (V=0) 2 0.117731D+01 0.070890 0.163230 Vib (V=0) 3 0.112898D+01 0.052686 0.121314 Vib (V=0) 4 0.105801D+01 0.024490 0.056390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308112D+08 7.488709 17.243390 Rotational 0.954766D+05 4.979897 11.466636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000168312 -0.000012058 -0.000105763 2 6 -0.000100696 -0.000052491 0.000190321 3 6 -0.000178507 0.000139402 -0.000437696 4 6 -0.000313516 -0.000049514 -0.000134342 5 7 0.000134964 0.000025059 0.000216325 6 1 0.000028418 0.000052834 -0.000031677 7 8 0.000207553 -0.000046926 0.000310616 8 1 0.000005292 -0.000006533 0.000015064 9 1 0.000048180 -0.000049773 -0.000022849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437696 RMS 0.000157300 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000168( 1) -0.000012( 10) -0.000106( 19) 2 C -0.000101( 2) -0.000052( 11) 0.000190( 20) 3 C -0.000179( 3) 0.000139( 12) -0.000438( 21) 4 C -0.000314( 4) -0.000050( 13) -0.000134( 22) 5 N 0.000135( 5) 0.000025( 14) 0.000216( 23) 6 H 0.000028( 6) 0.000053( 15) -0.000032( 24) 7 O 0.000208( 7) -0.000047( 16) 0.000311( 25) 8 H 0.000005( 8) -0.000007( 17) 0.000015( 26) 9 H 0.000048( 9) -0.000050( 18) -0.000023( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000437696 RMS 0.000157300 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 --- 0.00463 0.02909 0.04167 0.05008 0.05440 Eigenvalues --- 0.07369 0.08201 0.14730 0.17582 0.18564 Eigenvalues --- 0.29107 0.29204 0.30291 0.41574 0.52776 Eigenvalues --- 0.57577 0.77268 0.80904 0.96173 1.35241 Eigenvalues --- 1.72019 Angle between quadratic step and forces= 63.84 degrees. Linear search not attempted -- first point. TrRot= 0.000085 0.000060 -0.000053 -0.000004 0.000051 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.08134 0.00017 0.00000 0.00039 0.00037 -2.08097 Y1 -0.00008 -0.00001 0.00000 0.00008 0.00016 0.00008 Z1 -2.01737 -0.00011 0.00000 -0.00032 -0.00026 -2.01763 X2 -2.09345 -0.00010 0.00000 -0.00032 -0.00020 -2.09365 Y2 0.00004 -0.00005 0.00000 -0.00001 0.00006 0.00010 Z2 0.69612 0.00019 0.00000 0.00031 0.00036 0.69648 X3 0.68897 -0.00018 0.00000 -0.00035 -0.00019 0.68878 Y3 -0.00063 0.00014 0.00000 0.00067 0.00073 0.00010 Z3 1.45063 -0.00044 0.00000 -0.00025 -0.00033 1.45029 X4 1.96177 -0.00031 0.00000 -0.00062 -0.00058 1.96119 Y4 0.00014 -0.00005 0.00000 -0.00011 -0.00006 0.00008 Z4 -1.03866 -0.00013 0.00000 0.00020 0.00005 -1.03861 X5 0.39121 0.00013 0.00000 0.00012 0.00006 0.39127 Y5 0.00002 0.00003 0.00000 -0.00002 0.00004 0.00007 Z5 -2.89955 0.00022 0.00000 0.00020 0.00013 -2.89942 X6 -3.07738 0.00003 0.00000 0.00006 0.00020 -3.07717 Y6 -1.69108 0.00005 0.00000 -0.00022 -0.00013 -1.69121 Z6 1.37090 -0.00003 0.00000 -0.00037 -0.00027 1.37063 X7 1.59309 0.00021 0.00000 0.00097 0.00124 1.59432 Y7 0.00027 -0.00005 0.00000 -0.00020 -0.00016 0.00011 Z7 3.55398 0.00031 0.00000 -0.00029 -0.00042 3.55356 X8 3.97789 0.00001 0.00000 -0.00043 -0.00042 3.97747 Y8 0.00053 -0.00001 0.00000 -0.00049 -0.00046 0.00007 Z8 -1.38610 0.00002 0.00000 0.00115 0.00089 -1.38521 X9 -3.07669 0.00005 0.00000 -0.00064 -0.00048 -3.07716 Y9 1.69162 -0.00005 0.00000 -0.00027 -0.00019 1.69143 Z9 1.37074 -0.00002 0.00000 -0.00025 -0.00015 1.37060 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-4.098306D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H3N1O2|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||4-Isoxazolone||0,1|O,-1.1013979 986,-0.0000439718,-1.0675452961|C,-1.107808359,0.0000205361,0.36836865 41|C,0.3645891473,-0.0003314028,0.7676398741|C,1.0381253883,0.00007355 8,-0.5496376766|N,0.207018517,0.0000120439,-1.5343779339|H,-1.62847805 77,-0.8948786858,0.725448607|O,0.8430246636,0.0001405694,1.8806828247| H,2.1050100252,0.000278277,-0.7334942831|H,-1.628111966,0.8951671716,0 .7253658758||Version=x86-Win32-G03RevB.04|State=1-A|HF=-321.2435364|RM SD=2.778e-009|RMSF=1.573e-004|Dipole=-0.217802,-0.0001466,0.1188612|Di poleDeriv=-0.8785546,-0.0000008,-0.3029204,-0.0000686,-0.1963026,-0.00 00623,0.4325548,0.000001,-0.2208235,-0.2985195,0.0000365,-0.1261729,0. 0002416,0.3036889,0.0000728,-0.1746617,0.0000215,0.3025122,0.620408,-0 .0000822,0.0672572,-0.0001147,0.2833729,0.00002,0.4211299,-0.0001817,1 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"THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 18 minutes 47.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 02:24:58 2010.