Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2900. 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 13-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; -------------------------- Propionic acid(CH3CH2COOH) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4117 0.3653 0.15959 O -0.35914 0.31362 1.3685 H 0.9684 0.33031 -1.45058 C 0.46558 -0.40243 -0.80599 H -0.19414 -0.97253 -1.4728 H 2.08528 -1.84348 -0.83356 C 1.47096 -1.31052 -0.10061 H 2.13277 -0.7314 0.54998 H 0.96077 -2.04878 0.52505 O -1.30131 1.15427 -0.49728 H -1.81856 1.60861 0.19418 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 -0.411704 0.365296 0.159589 2 8 0 -0.359135 0.313622 1.368502 3 1 0 0.968395 0.330309 -1.450585 4 6 0 0.465584 -0.402432 -0.805990 5 1 0 -0.194140 -0.972525 -1.472804 6 1 0 2.085276 -1.843476 -0.833557 7 6 0 1.470955 -1.310516 -0.100606 8 1 0 2.132770 -0.731397 0.549976 9 1 0 0.960774 -2.048781 0.525055 10 8 0 -1.301305 1.154274 -0.497281 11 1 0 -1.818562 1.608613 0.194182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211158 0.000000 3 H 2.120980 3.116066 0.000000 4 C 1.513732 2.433375 1.097830 0.000000 5 H 2.121747 3.123207 1.746242 1.097672 0.000000 6 H 3.478495 3.934118 2.520613 2.168126 2.522486 7 C 2.533861 2.854004 2.183419 1.527401 2.183967 8 H 2.798121 2.823409 2.546612 2.174022 3.092619 9 H 2.800898 2.834522 3.092455 2.174249 2.546291 10 O 1.358438 2.252893 2.596006 2.374981 2.588578 11 H 1.877840 2.277269 3.479432 3.203431 3.475610 6 7 8 9 10 6 H 0.000000 7 C 1.094831 0.000000 8 H 1.775708 1.093908 0.000000 9 H 1.775523 1.093971 1.763433 0.000000 10 O 4.535254 3.730680 4.055289 4.052374 0.000000 11 H 5.311602 4.407849 4.606002 4.605509 0.975755 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563576 0.103887 0.000477 2 8 0 0.610921 1.314118 0.002139 3 1 0 -0.647345 -1.396933 0.883523 4 6 0 -0.692683 -0.740614 0.004648 5 1 0 -0.644645 -1.411705 -0.862654 6 1 0 -2.852568 -0.551768 0.002513 7 6 0 -1.970272 0.096437 -0.003624 8 1 0 -2.015524 0.750899 0.871742 9 1 0 -2.015661 0.733773 -0.891608 10 8 0 1.681184 -0.668313 -0.003220 11 1 0 2.435179 -0.048967 -0.003878 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0999968 3.7939194 2.8546639 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.065003430343 0.196317794714 0.000901616878 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.065003430343 0.196317794714 0.000901616878 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.065003430343 0.196317794714 0.000901616878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.065003430343 0.196317794714 0.000901616878 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 1.154473197422 2.483323348679 0.004043030435 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 1.154473197422 2.483323348679 0.004043030435 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 1.154473197422 2.483323348679 0.004043030435 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 1.154473197422 2.483323348679 0.004043030435 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.223305086502 -2.639819956029 1.669616507703 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 -1.223305086502 -2.639819956029 1.669616507703 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -1.308981129707 -1.399556911941 0.008783436202 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 12 SP 3 bf 34 - 37 -1.308981129707 -1.399556911941 0.008783436202 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 13 SP 1 bf 38 - 41 -1.308981129707 -1.399556911941 0.008783436202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -1.308981129707 -1.399556911941 0.008783436202 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -1.218201652320 -2.667735191035 -1.630180279121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -1.218201652320 -2.667735191035 -1.630180279121 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -5.390572795340 -1.042689901177 0.004749452320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -5.390572795340 -1.042689901177 0.004749452320 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -3.723273762384 0.182238964426 -0.006848913834 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 -3.723273762384 0.182238964426 -0.006848913834 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 -3.723273762384 0.182238964426 -0.006848913834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -3.723273762384 0.182238964426 -0.006848913834 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.808789053910 1.418992580346 1.647353814951 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 -3.808789053910 1.418992580346 1.647353814951 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.809046459840 1.386629312743 -1.684894323050 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 -3.809046459840 1.386629312743 -1.684894323050 0.1612777588D+00 0.1000000000D+01 Atom O10 Shell 27 S 6 bf 71 - 71 3.176977158419 -1.262928651929 -0.006084649784 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 O10 Shell 28 SP 3 bf 72 - 75 3.176977158419 -1.262928651929 -0.006084649784 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 O10 Shell 29 SP 1 bf 76 - 79 3.176977158419 -1.262928651929 -0.006084649784 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 30 D 1 bf 80 - 85 3.176977158419 -1.262928651929 -0.006084649784 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 4.601820971668 -0.092533502038 -0.007329053487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 4.601820971668 -0.092533502038 -0.007329053487 0.1612777588D+00 0.1000000000D+01 There are 87 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7597409960 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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) = -268.396625154 A.U. after 13 cycles Convg = 0.6753D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 182 with in-core refinement. Isotropic polarizability for W= 0.000000 36.78 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19460 -19.13893 -10.31971 -10.20425 -10.18158 Alpha occ. eigenvalues -- -1.10305 -1.01306 -0.78630 -0.67298 -0.58298 Alpha occ. eigenvalues -- -0.49559 -0.47774 -0.47677 -0.41472 -0.40744 Alpha occ. eigenvalues -- -0.37994 -0.36690 -0.35329 -0.31771 -0.27481 Alpha virt. eigenvalues -- 0.01156 0.07667 0.09978 0.14910 0.15239 Alpha virt. eigenvalues -- 0.16601 0.19569 0.22484 0.23643 0.30085 Alpha virt. eigenvalues -- 0.34586 0.52160 0.52724 0.54664 0.57367 Alpha virt. eigenvalues -- 0.60283 0.65121 0.67571 0.70791 0.73936 Alpha virt. eigenvalues -- 0.79483 0.80563 0.85107 0.87636 0.89268 Alpha virt. eigenvalues -- 0.89676 0.92651 0.93969 0.96312 0.96854 Alpha virt. eigenvalues -- 1.06188 1.06509 1.10593 1.27480 1.36121 Alpha virt. eigenvalues -- 1.40256 1.48673 1.53851 1.55898 1.70747 Alpha virt. eigenvalues -- 1.71804 1.78322 1.78607 1.80619 1.87440 Alpha virt. eigenvalues -- 1.91746 1.94543 1.96874 2.01481 2.08808 Alpha virt. eigenvalues -- 2.22613 2.27444 2.31477 2.36951 2.43931 Alpha virt. eigenvalues -- 2.44537 2.54572 2.64832 2.71777 2.86129 Alpha virt. eigenvalues -- 2.97193 3.09907 3.81858 4.06496 4.14530 Alpha virt. eigenvalues -- 4.31149 4.50868 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19460 -19.13893 -10.31971 -10.20425 -10.18158 1 1 C 1S 0.00001 -0.00001 0.99294 -0.00117 -0.00001 2 2S 0.00040 0.00040 0.04823 -0.00036 -0.00015 3 2PX 0.00029 0.00002 0.00087 0.00009 0.00005 4 2PY -0.00018 -0.00008 0.00025 0.00011 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00182 -0.00294 -0.00730 0.00549 -0.00106 7 3PX -0.00142 -0.00041 0.00379 -0.00380 -0.00070 8 3PY 0.00203 -0.00428 0.00421 -0.00108 0.00032 9 3PZ 0.00001 0.00000 -0.00001 0.00001 0.00000 10 4XX 0.00000 -0.00005 -0.00884 -0.00041 -0.00006 11 4YY 0.00012 -0.00095 -0.00809 -0.00032 -0.00009 12 4ZZ -0.00001 -0.00006 -0.00955 -0.00017 -0.00007 13 4XY -0.00003 -0.00004 -0.00022 -0.00020 0.00006 14 4XZ 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79 3PZ 0.00000 0.00000 0.00000 0.41194 80 4XX 0.00472 0.00000 0.00000 0.00000 0.00108 81 4YY -0.01357 0.00000 0.00000 0.00000 0.00000 82 4ZZ -0.00673 0.00000 0.00000 0.00000 0.00002 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00708 0.05470 0.04608 0.00000 0.00225 87 2S -0.06689 0.02806 0.01163 0.00000 0.00172 81 82 83 84 85 81 4YY 0.00360 82 4ZZ -0.00011 0.00046 83 4XY 0.00000 0.00000 0.00257 84 4XZ 0.00000 0.00000 0.00000 0.00010 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00193 86 11 H 1S 0.00515 -0.00060 0.00596 0.00000 0.00000 87 2S 0.00309 0.00023 0.00054 0.00000 0.00000 86 87 86 11 H 1S 0.19051 87 2S 0.05486 0.06222 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.73532 3 2PX 0.68768 4 2PY 0.73872 5 2PZ 0.48990 6 3S 0.28559 7 3PX 0.12843 8 3PY 0.01825 9 3PZ 0.27483 10 4XX -0.00015 11 4YY 0.01618 12 4ZZ -0.02946 13 4XY 0.05420 14 4XZ 0.00953 15 4YZ 0.02355 16 2 O 1S 1.99250 17 2S 0.90459 18 2PX 1.10602 19 2PY 0.92171 20 2PZ 0.84910 21 3S 1.03263 22 3PX 0.66743 23 3PY 0.42509 24 3PZ 0.56627 25 4XX -0.01379 26 4YY 0.00038 27 4ZZ -0.01000 28 4XY 0.00699 29 4XZ 0.00007 30 4YZ 0.01071 31 3 H 1S 0.52271 32 2S 0.30039 33 4 C 1S 1.99209 34 2S 0.68045 35 2PX 0.69004 36 2PY 0.71259 37 2PZ 0.72523 38 3S 0.61071 39 3PX 0.23816 40 3PY 0.30931 41 3PZ 0.36064 42 4XX -0.00318 43 4YY -0.00254 44 4ZZ 0.00556 45 4XY 0.00964 46 4XZ 0.00328 47 4YZ 0.01244 48 5 H 1S 0.52282 49 2S 0.30054 50 6 H 1S 0.52723 51 2S 0.32815 52 7 C 1S 1.99185 53 2S 0.67722 54 2PX 0.69130 55 2PY 0.71241 56 2PZ 0.72599 57 3S 0.63218 58 3PX 0.29054 59 3PY 0.31675 60 3PZ 0.37008 61 4XX 0.00023 62 4YY -0.00111 63 4ZZ 0.00563 64 4XY 0.00987 65 4XZ 0.00157 66 4YZ 0.01149 67 8 H 1S 0.52494 68 2S 0.31094 69 9 H 1S 0.52500 70 2S 0.31136 71 10 O 1S 1.99238 72 2S 0.90750 73 2PX 0.83799 74 2PY 1.01064 75 2PZ 1.07958 76 3S 0.96558 77 3PX 0.42492 78 3PY 0.59645 79 3PZ 0.72603 80 4XX 0.01917 81 4YY -0.00013 82 4ZZ -0.01191 83 4XY 0.01537 84 4XZ 0.00132 85 4YZ 0.00390 86 11 H 1S 0.46445 87 2S 0.12791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.315785 0.591712 -0.024604 0.330684 -0.024566 0.004817 2 O 0.591712 8.015634 0.000995 -0.088543 0.001084 0.000405 3 H -0.024604 0.000995 0.548146 0.360386 -0.029703 -0.002494 4 C 0.330684 -0.088543 0.360386 5.218628 0.360163 -0.028824 5 H -0.024566 0.001084 -0.029703 0.360163 0.548513 -0.002451 6 H 0.004817 0.000405 -0.002494 -0.028824 -0.002451 0.576772 7 C -0.035857 0.005784 -0.032602 0.348866 -0.032725 0.366486 8 H -0.004032 0.002981 -0.003529 -0.033481 0.004441 -0.029619 9 H -0.003991 0.002797 0.004438 -0.033537 -0.003554 -0.029683 10 O 0.280500 -0.084742 0.002433 -0.101178 0.002523 -0.000035 11 H -0.005840 0.011615 -0.000369 0.011257 -0.000368 0.000003 7 8 9 10 11 1 C -0.035857 -0.004032 -0.003991 0.280500 -0.005840 2 O 0.005784 0.002981 0.002797 -0.084742 0.011615 3 H -0.032602 -0.003529 0.004438 0.002433 -0.000369 4 C 0.348866 -0.033481 -0.033537 -0.101178 0.011257 5 H -0.032725 0.004441 -0.003554 0.002523 -0.000368 6 H 0.366486 -0.029619 -0.029683 -0.000035 0.000003 7 C 5.047078 0.383071 0.383224 0.003031 -0.000354 8 H 0.383071 0.544194 -0.028198 0.000064 -0.000005 9 H 0.383224 -0.028198 0.544808 0.000061 -0.000005 10 O 0.003031 0.000064 0.000061 8.252180 0.213971 11 H -0.000354 -0.000005 -0.000005 0.213971 0.362461 Mulliken atomic charges: 1 1 C 0.575392 2 O -0.459723 3 H 0.176905 4 C -0.344420 5 H 0.176644 6 H 0.144623 7 C -0.436003 8 H 0.164114 9 H 0.163640 10 O -0.568808 11 H 0.407635 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.575392 2 O -0.459723 3 H 0.000000 4 C 0.009129 5 H 0.000000 6 H 0.000000 7 C 0.036376 8 H 0.000000 9 H 0.000000 10 O -0.161173 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.062364 2 O -0.694716 3 H -0.007264 4 C 0.018748 5 H -0.007142 6 H -0.022327 7 C 0.083903 8 H -0.005474 9 H -0.006256 10 O -0.696140 11 H 0.274305 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.062364 2 O -0.694716 3 H 0.000000 4 C 0.004341 5 H 0.000000 6 H 0.000000 7 C 0.049846 8 H 0.000000 9 H 0.000000 10 O -0.421835 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0348 Y= -1.4537 Z= 0.0016 Tot= 1.4542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0814 YY= -34.2124 ZZ= -29.0586 XY= 1.2321 XZ= -0.0100 YZ= -0.0136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3694 YY= -4.7616 ZZ= 0.3922 XY= 1.2321 XZ= -0.0100 YZ= -0.0136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9260 YYY= -2.9654 ZZZ= 0.0041 XYY= -1.9364 XXY= 3.6781 XXZ= -0.0162 XZZ= 2.8677 YZZ= 0.6977 YYZ= 0.0007 XYZ= -0.0086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.0608 YYYY= -145.2678 ZZZZ= -38.3433 XXXY= 7.4246 XXXZ= -0.1342 YYYX= -1.7804 YYYZ= 0.0484 ZZZX= -0.0016 ZZZY= -0.0320 XXYY= -89.4484 XXZZ= -68.2641 YYZZ= -27.7361 XXYZ= -0.0165 YYXZ= -0.0289 ZZXY= -0.6354 N-N= 1.777597409960D+02 E-N=-9.832246546637D+02 KE= 2.659789761284D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19460 29.02629 2 (A)--O -19.13893 29.02700 3 (A)--O -10.31971 15.88719 4 (A)--O -10.20425 15.88390 5 (A)--O -10.18158 15.88234 6 (A)--O -1.10305 2.49047 7 (A)--O -1.01306 2.83645 8 (A)--O -0.78630 1.43050 9 (A)--O -0.67298 1.54322 10 (A)--O -0.58298 1.78269 11 (A)--O -0.49559 1.63684 12 (A)--O -0.47774 1.13103 13 (A)--O -0.47677 2.21737 14 (A)--O -0.41472 1.49339 15 (A)--O -0.40744 1.92085 16 (A)--O -0.37994 1.39855 17 (A)--O -0.36690 1.49137 18 (A)--O -0.35329 1.15889 19 (A)--O -0.31771 2.36313 20 (A)--O -0.27481 2.38803 21 (A)--V 0.01156 2.08355 22 (A)--V 0.07667 1.33173 23 (A)--V 0.09978 0.96851 24 (A)--V 0.14910 1.07727 25 (A)--V 0.15239 0.97730 26 (A)--V 0.16601 1.06316 27 (A)--V 0.19569 1.02395 28 (A)--V 0.22484 1.54441 29 (A)--V 0.23643 2.39374 30 (A)--V 0.30085 2.16738 31 (A)--V 0.34586 1.78321 32 (A)--V 0.52160 1.75829 33 (A)--V 0.52724 2.01356 34 (A)--V 0.54664 1.97926 35 (A)--V 0.57367 1.88221 36 (A)--V 0.60283 2.16639 37 (A)--V 0.65121 2.83322 38 (A)--V 0.67571 3.07764 39 (A)--V 0.70791 2.35510 40 (A)--V 0.73936 2.28974 41 (A)--V 0.79483 2.88660 42 (A)--V 0.80563 2.50977 43 (A)--V 0.85107 2.54156 44 (A)--V 0.87636 2.40780 45 (A)--V 0.89268 2.66261 46 (A)--V 0.89676 2.58797 47 (A)--V 0.92651 2.66151 48 (A)--V 0.93969 3.36355 49 (A)--V 0.96312 2.73943 50 (A)--V 0.96854 2.76370 51 (A)--V 1.06188 2.37978 52 (A)--V 1.06509 3.16451 53 (A)--V 1.10593 3.12940 54 (A)--V 1.27480 2.81524 55 (A)--V 1.36121 2.51154 56 (A)--V 1.40256 2.60678 57 (A)--V 1.48673 2.92603 58 (A)--V 1.53851 2.68220 59 (A)--V 1.55898 2.69557 60 (A)--V 1.70747 2.81066 61 (A)--V 1.71804 3.23686 62 (A)--V 1.78322 2.86420 63 (A)--V 1.78607 3.10439 64 (A)--V 1.80619 3.01296 65 (A)--V 1.87440 3.06327 66 (A)--V 1.91746 3.46380 67 (A)--V 1.94543 3.37630 68 (A)--V 1.96874 3.25033 69 (A)--V 2.01481 3.27016 70 (A)--V 2.08808 3.52048 71 (A)--V 2.22613 3.58118 72 (A)--V 2.27444 3.70028 73 (A)--V 2.31477 3.65945 74 (A)--V 2.36951 3.82601 75 (A)--V 2.43931 3.72674 76 (A)--V 2.44537 3.97899 77 (A)--V 2.54572 4.19435 78 (A)--V 2.64832 3.90968 79 (A)--V 2.71777 4.86014 80 (A)--V 2.86129 4.63058 81 (A)--V 2.97193 5.16042 82 (A)--V 3.09907 4.73694 83 (A)--V 3.81858 10.49913 84 (A)--V 4.06496 10.44493 85 (A)--V 4.14530 10.57606 86 (A)--V 4.31149 10.57998 87 (A)--V 4.50868 10.32925 Total kinetic energy from orbitals= 2.659789761284D+02 Exact polarizability: 43.260 0.157 39.149 -0.022 -0.002 27.919 Approx polarizability: 51.245 -1.300 63.010 -0.044 0.023 39.198 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207873 0.000011218 0.000352085 2 8 -0.000109084 0.000014559 -0.000333094 3 1 -0.000016158 0.000005585 0.000017034 4 6 0.000104016 -0.000130222 -0.000035227 5 1 -0.000004113 -0.000016940 0.000009295 6 1 -0.000082768 0.000075883 -0.000014961 7 6 -0.000056276 0.000043561 -0.000003023 8 1 0.000014034 0.000029269 0.000008619 9 1 -0.000024655 -0.000014493 0.000010481 10 8 -0.000098970 0.000043793 -0.000005035 11 1 0.000066099 -0.000062211 -0.000006175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352085 RMS 0.000104495 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000208( 1) 0.000011( 12) 0.000352( 23) 2 O -0.000109( 2) 0.000015( 13) -0.000333( 24) 3 H -0.000016( 3) 0.000006( 14) 0.000017( 25) 4 C 0.000104( 4) -0.000130( 15) -0.000035( 26) 5 H -0.000004( 5) -0.000017( 16) 0.000009( 27) 6 H -0.000083( 6) 0.000076( 17) -0.000015( 28) 7 C -0.000056( 7) 0.000044( 18) -0.000003( 29) 8 H 0.000014( 8) 0.000029( 19) 0.000009( 30) 9 H -0.000025( 9) -0.000014( 20) 0.000010( 31) 10 O -0.000099( 10) 0.000044( 21) -0.000005( 32) 11 H 0.000066( 11) -0.000062( 22) -0.000006( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000352085 RMS 0.000104495 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7597409960 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 177.7597409960 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) = -268.396676597 A.U. after 9 cycles Convg = 0.8195D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19797 -19.14046 -10.32089 -10.20218 -10.17590 Alpha occ. eigenvalues -- -1.10576 -1.01517 -0.78382 -0.67092 -0.58312 Alpha occ. eigenvalues -- -0.49516 -0.47878 -0.47682 -0.41390 -0.40732 Alpha occ. eigenvalues -- -0.37650 -0.36357 -0.34968 -0.32025 -0.27619 Alpha virt. eigenvalues -- 0.01052 0.07032 0.10360 0.15359 0.15593 Alpha virt. eigenvalues -- 0.17286 0.19988 0.22848 0.23701 0.30052 Alpha virt. eigenvalues -- 0.34615 0.52341 0.52928 0.54855 0.57616 Alpha virt. eigenvalues -- 0.60419 0.65382 0.67437 0.70830 0.74167 Alpha virt. eigenvalues -- 0.79096 0.80740 0.85295 0.87709 0.89702 Alpha virt. eigenvalues -- 0.90075 0.92813 0.93713 0.96431 0.96922 Alpha virt. eigenvalues -- 1.06322 1.06420 1.10506 1.27322 1.36231 Alpha virt. eigenvalues -- 1.40059 1.48755 1.53873 1.55999 1.70479 Alpha virt. eigenvalues -- 1.71882 1.78233 1.78575 1.80477 1.87597 Alpha virt. eigenvalues -- 1.91696 1.94655 1.97033 2.01644 2.08840 Alpha virt. eigenvalues -- 2.22794 2.27772 2.31901 2.37022 2.43864 Alpha virt. eigenvalues -- 2.44493 2.54745 2.64699 2.71586 2.86040 Alpha virt. eigenvalues -- 2.97069 3.09771 3.81537 4.06386 4.14714 Alpha virt. eigenvalues -- 4.31389 4.51018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.322478 0.591872 -0.025224 0.332054 -0.025195 0.004809 2 O 0.591872 8.015548 0.001004 -0.088175 0.001094 0.000394 3 H -0.025224 0.001004 0.548503 0.360315 -0.029800 -0.002497 4 C 0.332054 -0.088175 0.360315 5.215953 0.360103 -0.028448 5 H -0.025195 0.001094 -0.029800 0.360103 0.548900 -0.002454 6 H 0.004809 0.000394 -0.002497 -0.028448 -0.002454 0.564654 7 C -0.036521 0.005533 -0.032218 0.349765 -0.032346 0.368415 8 H -0.004155 0.002882 -0.003546 -0.033733 0.004434 -0.028865 9 H -0.004108 0.002703 0.004431 -0.033795 -0.003571 -0.028927 10 O 0.275968 -0.084931 0.002405 -0.100276 0.002493 -0.000035 11 H -0.005673 0.012210 -0.000382 0.011419 -0.000381 0.000003 7 8 9 10 11 1 C -0.036521 -0.004155 -0.004108 0.275968 -0.005673 2 O 0.005533 0.002882 0.002703 -0.084931 0.012210 3 H -0.032218 -0.003546 0.004431 0.002405 -0.000382 4 C 0.349765 -0.033733 -0.033795 -0.100276 0.011419 5 H -0.032346 0.004434 -0.003571 0.002493 -0.000381 6 H 0.368415 -0.028865 -0.028927 -0.000035 0.000003 7 C 5.043954 0.383394 0.383545 0.002985 -0.000359 8 H 0.383394 0.542401 -0.028133 0.000062 -0.000005 9 H 0.383545 -0.028133 0.543012 0.000059 -0.000005 10 O 0.002985 0.000062 0.000059 8.260381 0.211431 11 H -0.000359 -0.000005 -0.000005 0.211431 0.370167 Mulliken atomic charges: 1 1 C 0.573695 2 O -0.460136 3 H 0.177009 4 C -0.345182 5 H 0.176723 6 H 0.152951 7 C -0.436146 8 H 0.165264 9 H 0.164790 10 O -0.570541 11 H 0.401575 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.573695 2 O -0.460136 3 H 0.000000 4 C 0.008550 5 H 0.000000 6 H 0.000000 7 C 0.046858 8 H 0.000000 9 H 0.000000 10 O -0.168967 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.061327 2 O -0.694789 3 H -0.007022 4 C 0.019231 5 H -0.006929 6 H -0.014652 7 C 0.081204 8 H -0.003895 9 H -0.004658 10 O -0.695521 11 H 0.265704 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.061327 2 O -0.694789 3 H 0.000000 4 C 0.005280 5 H 0.000000 6 H 0.000000 7 C 0.058000 8 H 0.000000 9 H 0.000000 10 O -0.429818 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.8856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1732 Y= -1.4545 Z= 0.0017 Tot= 1.4648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9702 YY= -34.2004 ZZ= -29.0492 XY= 1.2730 XZ= -0.0099 YZ= -0.0138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4364 YY= -4.7938 ZZ= 0.3574 XY= 1.2730 XZ= -0.0099 YZ= -0.0138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.2296 YYY= -2.9693 ZZZ= 0.0039 XYY= -2.1395 XXY= 3.6134 XXZ= -0.0156 XZZ= 2.7653 YZZ= 0.7066 YYZ= 0.0010 XYZ= -0.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.1813 YYYY= -145.2394 ZZZZ= -38.3142 XXXY= 7.8103 XXXZ= -0.1317 YYYX= -1.7144 YYYZ= 0.0481 ZZZX= -0.0008 ZZZY= -0.0326 XXYY= -89.2803 XXZZ= -68.1640 YYZZ= -27.7215 XXYZ= -0.0179 YYXZ= -0.0293 ZZXY= -0.6324 N-N= 1.777597409960D+02 E-N=-9.832434783580D+02 KE= 2.659821431511D+02 Exact polarizability: 43.339 0.170 39.116 -0.022 -0.002 27.903 Approx polarizability: 51.335 -1.262 62.933 -0.044 0.022 39.187 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002989157 0.000872575 0.000157777 2 8 0.001399202 -0.000558655 -0.000065110 3 1 0.000022177 -0.000046308 0.000024046 4 6 -0.000094660 0.000287133 -0.000034472 5 1 -0.000002801 -0.000053300 -0.000043297 6 1 0.000320744 0.000151814 0.000000343 7 6 -0.000089108 0.000006631 -0.000005274 8 1 -0.000082189 -0.000081496 0.000010624 9 1 -0.000079975 -0.000078826 -0.000004362 10 8 0.002207281 -0.000711383 -0.000037485 11 1 -0.000611514 0.000211816 -0.000002791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989157 RMS 0.000739665 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7597409960 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 177.7597409960 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) = -268.396728186 A.U. after 9 cycles Convg = 0.8459D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 36.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19124 -19.13743 -10.31854 -10.20633 -10.18727 Alpha occ. eigenvalues -- -1.10037 -1.01096 -0.78890 -0.67519 -0.58269 Alpha occ. eigenvalues -- -0.49618 -0.47891 -0.47478 -0.41552 -0.40807 Alpha occ. eigenvalues -- -0.38332 -0.36963 -0.35673 -0.31515 -0.27343 Alpha virt. eigenvalues -- 0.01259 0.08269 0.09590 0.14472 0.14864 Alpha virt. eigenvalues -- 0.15918 0.19170 0.22117 0.23585 0.30129 Alpha virt. eigenvalues -- 0.34557 0.51943 0.52481 0.54498 0.57148 Alpha virt. eigenvalues -- 0.60146 0.64857 0.67710 0.70744 0.73706 Alpha virt. eigenvalues -- 0.79858 0.80400 0.84907 0.87494 0.88828 Alpha virt. eigenvalues -- 0.89316 0.92499 0.94235 0.95810 0.97192 Alpha virt. eigenvalues -- 1.06044 1.06615 1.10684 1.27641 1.36007 Alpha virt. eigenvalues -- 1.40453 1.48575 1.53815 1.55819 1.71009 Alpha virt. eigenvalues -- 1.71725 1.78408 1.78639 1.80761 1.87280 Alpha virt. eigenvalues -- 1.91760 1.94463 1.96713 2.01321 2.08779 Alpha virt. eigenvalues -- 2.22425 2.27097 2.31056 2.36891 2.44002 Alpha virt. eigenvalues -- 2.44577 2.54407 2.64964 2.71965 2.86220 Alpha virt. eigenvalues -- 2.97318 3.10043 3.82176 4.06602 4.14340 Alpha virt. eigenvalues -- 4.30915 4.50720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.309541 0.591485 -0.023983 0.328998 -0.023935 0.004823 2 O 0.591485 8.015745 0.000986 -0.088915 0.001074 0.000416 3 H -0.023983 0.000986 0.547795 0.360436 -0.029614 -0.002490 4 C 0.328998 -0.088915 0.360436 5.221912 0.360203 -0.029194 5 H -0.023935 0.001074 -0.029614 0.360203 0.548132 -0.002448 6 H 0.004823 0.000416 -0.002490 -0.029194 -0.002448 0.589169 7 C -0.035180 0.006033 -0.032986 0.347691 -0.033105 0.364346 8 H -0.003903 0.003084 -0.003514 -0.033234 0.004449 -0.030379 9 H -0.003867 0.002895 0.004445 -0.033283 -0.003539 -0.030445 10 O 0.284949 -0.084562 0.002460 -0.102050 0.002553 -0.000035 11 H -0.005987 0.011042 -0.000357 0.011093 -0.000356 0.000003 7 8 9 10 11 1 C -0.035180 -0.003903 -0.003867 0.284949 -0.005987 2 O 0.006033 0.003084 0.002895 -0.084562 0.011042 3 H -0.032986 -0.003514 0.004445 0.002460 -0.000357 4 C 0.347691 -0.033234 -0.033283 -0.102050 0.011093 5 H -0.033105 0.004449 -0.003539 0.002553 -0.000356 6 H 0.364346 -0.030379 -0.030445 -0.000035 0.000003 7 C 5.050699 0.382732 0.382889 0.003078 -0.000349 8 H 0.382732 0.545994 -0.028268 0.000066 -0.000006 9 H 0.382889 -0.028268 0.546610 0.000063 -0.000006 10 O 0.003078 0.000066 0.000063 8.244121 0.216336 11 H -0.000349 -0.000006 -0.000006 0.216336 0.355002 Mulliken atomic charges: 1 1 C 0.577059 2 O -0.459284 3 H 0.176821 4 C -0.343657 5 H 0.176586 6 H 0.136234 7 C -0.435848 8 H 0.162979 9 H 0.162506 10 O -0.566979 11 H 0.413583 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.577059 2 O -0.459284 3 H 0.000000 4 C 0.009750 5 H 0.000000 6 H 0.000000 7 C 0.025871 8 H 0.000000 9 H 0.000000 10 O -0.153396 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.063506 2 O -0.694744 3 H -0.007447 4 C 0.018129 5 H -0.007295 6 H -0.029977 7 C 0.086411 8 H -0.006968 9 H -0.007768 10 O -0.696542 11 H 0.282696 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.063506 2 O -0.694744 3 H 0.000000 4 C 0.003387 5 H 0.000000 6 H 0.000000 7 C 0.041698 8 H 0.000000 9 H 0.000000 10 O -0.413846 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 444.0856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2424 Y= -1.4530 Z= 0.0015 Tot= 1.4731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1963 YY= -34.2243 ZZ= -29.0682 XY= 1.1903 XZ= -0.0102 YZ= -0.0134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3000 YY= -4.7280 ZZ= 0.4281 XY= 1.1903 XZ= -0.0102 YZ= -0.0134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.6210 YYY= -2.9613 ZZZ= 0.0043 XYY= -1.7326 XXY= 3.7436 XXZ= -0.0169 XZZ= 2.9698 YZZ= 0.6886 YYZ= 0.0004 XYZ= -0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.9956 YYYY= -145.2963 ZZZZ= -38.3728 XXXY= 7.0307 XXXZ= -0.1365 YYYX= -1.8475 YYYZ= 0.0487 ZZZX= -0.0024 ZZZY= -0.0315 XXYY= -89.6203 XXZZ= -68.3664 YYZZ= -27.7507 XXYZ= -0.0151 YYXZ= -0.0284 ZZXY= -0.6387 N-N= 1.777597409960D+02 E-N=-9.832055045709D+02 KE= 2.659758326628D+02 Exact polarizability: 43.192 0.142 39.181 -0.022 -0.002 27.931 Approx polarizability: 51.183 -1.337 63.095 -0.044 0.023 39.210 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002773177 -0.000140448 0.000138171 2 8 -0.001285705 -0.000113837 -0.000060903 3 1 0.000012779 0.000076594 -0.000033658 4 6 -0.000245039 -0.000337024 -0.000022398 5 1 -0.000011382 0.000072955 0.000009306 6 1 -0.000126572 -0.000214614 0.000003177 7 6 0.000234194 -0.000009348 -0.000004516 8 1 0.000100207 0.000096584 0.000055073 9 1 0.000098084 0.000098076 -0.000053173 10 8 -0.002013359 0.000658261 -0.000028553 11 1 0.000463617 -0.000187198 -0.000002524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773177 RMS 0.000662527 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7597409960 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 177.7597409960 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) = -268.397775854 A.U. after 9 cycles Convg = 0.9502D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19410 -19.13980 -10.32005 -10.20248 -10.18169 Alpha occ. eigenvalues -- -1.10307 -1.01358 -0.78535 -0.67266 -0.58222 Alpha occ. eigenvalues -- -0.49533 -0.47707 -0.47689 -0.41469 -0.40746 Alpha occ. eigenvalues -- -0.37923 -0.36660 -0.35266 -0.31804 -0.27569 Alpha virt. eigenvalues -- 0.01156 0.07649 0.10146 0.14949 0.15331 Alpha virt. eigenvalues -- 0.16746 0.19639 0.22541 0.23710 0.30132 Alpha virt. eigenvalues -- 0.34532 0.52197 0.52800 0.54718 0.57388 Alpha virt. eigenvalues -- 0.60388 0.65168 0.67535 0.70848 0.74008 Alpha virt. eigenvalues -- 0.79548 0.80534 0.85332 0.87441 0.89153 Alpha virt. eigenvalues -- 0.89707 0.92851 0.94063 0.96239 0.97015 Alpha virt. eigenvalues -- 1.06228 1.06384 1.10430 1.27588 1.36161 Alpha virt. eigenvalues -- 1.40235 1.48731 1.53886 1.55867 1.70835 Alpha virt. eigenvalues -- 1.71823 1.78235 1.78605 1.80563 1.87422 Alpha virt. eigenvalues -- 1.91739 1.94610 1.96899 2.01520 2.08808 Alpha virt. eigenvalues -- 2.22697 2.27474 2.31514 2.37012 2.43973 Alpha virt. eigenvalues -- 2.44582 2.54624 2.64766 2.71829 2.86136 Alpha virt. eigenvalues -- 2.97044 3.09891 3.81895 4.06445 4.14556 Alpha virt. eigenvalues -- 4.31123 4.50969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.313634 0.589569 -0.024289 0.332920 -0.024248 0.004712 2 O 0.589569 8.026424 0.001023 -0.088890 0.001110 0.000401 3 H -0.024289 0.001023 0.539739 0.361494 -0.028501 -0.002442 4 C 0.332920 -0.088890 0.361494 5.214306 0.361301 -0.028362 5 H -0.024248 0.001110 -0.028501 0.361301 0.539956 -0.002401 6 H 0.004712 0.000401 -0.002442 -0.028362 -0.002401 0.569325 7 C -0.035895 0.005664 -0.032602 0.348595 -0.032712 0.368054 8 H -0.004114 0.003061 -0.003510 -0.033562 0.004430 -0.029564 9 H -0.004067 0.002874 0.004427 -0.033611 -0.003534 -0.029612 10 O 0.283521 -0.084720 0.002281 -0.100491 0.002369 -0.000034 11 H -0.005863 0.011507 -0.000366 0.011272 -0.000365 0.000003 7 8 9 10 11 1 C -0.035895 -0.004114 -0.004067 0.283521 -0.005863 2 O 0.005664 0.003061 0.002874 -0.084720 0.011507 3 H -0.032602 -0.003510 0.004427 0.002281 -0.000366 4 C 0.348595 -0.033562 -0.033611 -0.100491 0.011272 5 H -0.032712 0.004430 -0.003534 0.002369 -0.000365 6 H 0.368054 -0.029564 -0.029612 -0.000034 0.000003 7 C 5.048537 0.381843 0.382023 0.003053 -0.000358 8 H 0.381843 0.551772 -0.029188 0.000062 -0.000005 9 H 0.382023 -0.029188 0.552202 0.000059 -0.000006 10 O 0.003053 0.000062 0.000059 8.243698 0.213499 11 H -0.000358 -0.000005 -0.000006 0.213499 0.364784 Mulliken atomic charges: 1 1 C 0.574121 2 O -0.468023 3 H 0.182748 4 C -0.344971 5 H 0.182595 6 H 0.149920 7 C -0.436201 8 H 0.158775 9 H 0.158433 10 O -0.563296 11 H 0.405899 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.574121 2 O -0.468023 3 H 0.000000 4 C 0.020372 5 H 0.000000 6 H 0.000000 7 C 0.030927 8 H 0.000000 9 H 0.000000 10 O -0.157397 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.066178 2 O -0.705458 3 H -0.001418 4 C 0.013458 5 H -0.001215 6 H -0.018428 7 C 0.085618 8 H -0.009944 9 H -0.010629 10 O -0.690511 11 H 0.272350 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.066178 2 O -0.705458 3 H 0.000000 4 C 0.010825 5 H 0.000000 6 H 0.000000 7 C 0.046616 8 H 0.000000 9 H 0.000000 10 O -0.418161 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0341 Y= -1.6417 Z= 0.0016 Tot= 1.6420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0601 YY= -34.2000 ZZ= -29.0527 XY= 1.2970 XZ= -0.0103 YZ= -0.0139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3775 YY= -4.7624 ZZ= 0.3849 XY= 1.2970 XZ= -0.0103 YZ= -0.0139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8574 YYY= -3.5196 ZZZ= 0.0056 XYY= -1.9882 XXY= 3.2373 XXZ= -0.0158 XZZ= 2.9018 YZZ= 0.5432 YYZ= -0.0005 XYZ= -0.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.6550 YYYY= -145.1798 ZZZZ= -38.3278 XXXY= 7.9771 XXXZ= -0.1361 YYYX= -1.6513 YYYZ= 0.0486 ZZZX= -0.0039 ZZZY= -0.0332 XXYY= -89.4077 XXZZ= -68.3468 YYZZ= -27.6693 XXYZ= -0.0175 YYXZ= -0.0281 ZZXY= -0.5144 N-N= 1.777597409960D+02 E-N=-9.832343033061D+02 KE= 2.659791961465D+02 Exact polarizability: 43.271 0.123 39.102 -0.022 -0.002 27.910 Approx polarizability: 51.289 -1.347 62.866 -0.045 0.023 39.188 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188492 -0.002307741 0.000146370 2 8 0.000341073 0.001656039 -0.000062167 3 1 -0.000013593 -0.000008614 -0.000185382 4 6 0.000068454 0.000069001 -0.000032675 5 1 -0.000040330 -0.000008599 0.000165488 6 1 0.000246229 0.000005257 -0.000000179 7 6 0.000005878 -0.000167548 -0.000003299 8 1 -0.000007718 0.000025622 0.000201863 9 1 -0.000008199 0.000022279 -0.000196893 10 8 -0.000776451 0.001081877 -0.000030846 11 1 -0.000003835 -0.000367572 -0.000002281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002307741 RMS 0.000561343 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7597409960 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 177.7597409960 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) = -268.395614252 A.U. after 9 cycles Convg = 0.9458D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 36.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19510 -19.13809 -10.31938 -10.20604 -10.18147 Alpha occ. eigenvalues -- -1.10305 -1.01254 -0.78728 -0.67332 -0.58375 Alpha occ. eigenvalues -- -0.49593 -0.47857 -0.47654 -0.41478 -0.40738 Alpha occ. eigenvalues -- -0.38066 -0.36719 -0.35391 -0.31737 -0.27393 Alpha virt. eigenvalues -- 0.01156 0.07682 0.09789 0.14874 0.15117 Alpha virt. eigenvalues -- 0.16470 0.19530 0.22426 0.23575 0.30038 Alpha virt. eigenvalues -- 0.34641 0.52123 0.52646 0.54605 0.57347 Alpha virt. eigenvalues -- 0.60181 0.65070 0.67610 0.70734 0.73863 Alpha virt. eigenvalues -- 0.79416 0.80587 0.84878 0.87812 0.89381 Alpha virt. eigenvalues -- 0.89666 0.92447 0.93874 0.96384 0.96701 Alpha virt. eigenvalues -- 1.06143 1.06639 1.10758 1.27373 1.36080 Alpha virt. eigenvalues -- 1.40276 1.48613 1.53813 1.55931 1.70658 Alpha virt. eigenvalues -- 1.71783 1.78407 1.78607 1.80676 1.87457 Alpha virt. eigenvalues -- 1.91750 1.94476 1.96849 2.01441 2.08807 Alpha virt. eigenvalues -- 2.22526 2.27412 2.31441 2.36890 2.43890 Alpha virt. eigenvalues -- 2.44491 2.54520 2.64897 2.71723 2.86119 Alpha virt. eigenvalues -- 2.97344 3.09923 3.81818 4.06546 4.14505 Alpha virt. eigenvalues -- 4.31175 4.50767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.318208 0.593739 -0.024922 0.328347 -0.024886 0.004924 2 O 0.593739 8.004929 0.000967 -0.088183 0.001058 0.000408 3 H -0.024922 0.000967 0.556695 0.359184 -0.030930 -0.002548 4 C 0.328347 -0.088183 0.359184 5.223302 0.358927 -0.029286 5 H -0.024886 0.001058 -0.030930 0.358927 0.557217 -0.002503 6 H 0.004924 0.000408 -0.002548 -0.029286 -0.002503 0.584294 7 C -0.035813 0.005897 -0.032597 0.349041 -0.032733 0.364847 8 H -0.003953 0.002902 -0.003547 -0.033395 0.004451 -0.029671 9 H -0.003918 0.002722 0.004448 -0.033458 -0.003574 -0.029750 10 O 0.277450 -0.084761 0.002589 -0.101884 0.002681 -0.000036 11 H -0.005816 0.011720 -0.000373 0.011242 -0.000372 0.000003 7 8 9 10 11 1 C -0.035813 -0.003953 -0.003918 0.277450 -0.005816 2 O 0.005897 0.002902 0.002722 -0.084761 0.011720 3 H -0.032597 -0.003547 0.004448 0.002589 -0.000373 4 C 0.349041 -0.033395 -0.033458 -0.101884 0.011242 5 H -0.032733 0.004451 -0.003574 0.002681 -0.000372 6 H 0.364847 -0.029671 -0.029750 -0.000036 0.000003 7 C 5.045874 0.384226 0.384358 0.003010 -0.000349 8 H 0.384226 0.536713 -0.027224 0.000066 -0.000005 9 H 0.384358 -0.027224 0.537506 0.000062 -0.000005 10 O 0.003010 0.000066 0.000062 8.260693 0.214435 11 H -0.000349 -0.000005 -0.000005 0.214435 0.360149 Mulliken atomic charges: 1 1 C 0.576641 2 O -0.451398 3 H 0.171033 4 C -0.343837 5 H 0.170664 6 H 0.139317 7 C -0.435761 8 H 0.169439 9 H 0.168834 10 O -0.574305 11 H 0.409372 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.576641 2 O -0.451398 3 H 0.000000 4 C -0.002140 5 H 0.000000 6 H 0.000000 7 C 0.041829 8 H 0.000000 9 H 0.000000 10 O -0.164933 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.058790 2 O -0.684076 3 H -0.013113 4 C 0.023961 5 H -0.013074 6 H -0.026149 7 C 0.082009 8 H -0.000960 9 H -0.001836 10 O -0.701810 11 H 0.276258 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.058790 2 O -0.684076 3 H 0.000000 4 C -0.002226 5 H 0.000000 6 H 0.000000 7 C 0.053064 8 H 0.000000 9 H 0.000000 10 O -0.425552 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 444.0149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0356 Y= -1.2656 Z= 0.0016 Tot= 1.2661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1030 YY= -34.2256 ZZ= -29.0651 XY= 1.1671 XZ= -0.0097 YZ= -0.0133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3616 YY= -4.7611 ZZ= 0.3995 XY= 1.1671 XZ= -0.0097 YZ= -0.0133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9962 YYY= -2.4098 ZZZ= 0.0026 XYY= -1.8834 XXY= 4.1190 XXZ= -0.0167 XZZ= 2.8343 YZZ= 0.8526 YYZ= 0.0019 XYZ= -0.0092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.4732 YYYY= -145.3620 ZZZZ= -38.3614 XXXY= 6.8714 XXXZ= -0.1322 YYYX= -1.9104 YYYZ= 0.0481 ZZZX= 0.0006 ZZZY= -0.0309 XXYY= -89.4916 XXZZ= -68.1831 YYZZ= -27.8050 XXYZ= -0.0155 YYXZ= -0.0297 ZZXY= -0.7563 N-N= 1.777597409960D+02 E-N=-9.832147857024D+02 KE= 2.659787213698D+02 Exact polarizability: 43.242 0.188 39.194 -0.022 -0.003 27.925 Approx polarizability: 51.204 -1.251 63.158 -0.044 0.023 39.211 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416330 0.003020029 0.000149540 2 8 -0.000224843 -0.002297705 -0.000063892 3 1 0.000048524 0.000022251 0.000179689 4 6 -0.000401608 -0.000092362 -0.000024055 5 1 0.000026054 0.000011304 -0.000203573 6 1 -0.000028542 -0.000067600 0.000003668 7 6 0.000136824 0.000143560 -0.000006564 8 1 0.000026402 0.000001623 -0.000134595 9 1 0.000027101 0.000008830 0.000137933 10 8 0.000982533 -0.001127489 -0.000035128 11 1 -0.000176114 0.000377558 -0.000003023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020029 RMS 0.000725989 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7597409960 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 177.7597409960 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) = -268.396673838 A.U. after 8 cycles Convg = 0.4870D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 36.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19460 -19.13894 -10.31972 -10.20427 -10.18157 Alpha occ. eigenvalues -- -1.10305 -1.01307 -0.78632 -0.67298 -0.58298 Alpha occ. eigenvalues -- -0.49560 -0.47775 -0.47678 -0.41472 -0.40744 Alpha occ. eigenvalues -- -0.37995 -0.36690 -0.35330 -0.31771 -0.27482 Alpha virt. eigenvalues -- 0.01155 0.07667 0.09968 0.14898 0.15239 Alpha virt. eigenvalues -- 0.16608 0.19581 0.22484 0.23643 0.30084 Alpha virt. eigenvalues -- 0.34586 0.52158 0.52723 0.54666 0.57368 Alpha virt. eigenvalues -- 0.60282 0.65120 0.67570 0.70791 0.73937 Alpha virt. eigenvalues -- 0.79483 0.80563 0.85102 0.87636 0.89251 Alpha virt. eigenvalues -- 0.89690 0.92651 0.93966 0.96320 0.96854 Alpha virt. eigenvalues -- 1.06193 1.06504 1.10593 1.27480 1.36120 Alpha virt. eigenvalues -- 1.40255 1.48672 1.53851 1.55898 1.70748 Alpha virt. eigenvalues -- 1.71803 1.78321 1.78606 1.80619 1.87439 Alpha virt. eigenvalues -- 1.91745 1.94542 1.96873 2.01480 2.08807 Alpha virt. eigenvalues -- 2.22612 2.27444 2.31477 2.36951 2.43930 Alpha virt. eigenvalues -- 2.44536 2.54572 2.64831 2.71776 2.86128 Alpha virt. eigenvalues -- 2.97193 3.09906 3.81858 4.06495 4.14530 Alpha virt. eigenvalues -- 4.31149 4.50867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.315848 0.591679 -0.024846 0.330660 -0.024334 0.004818 2 O 0.591679 8.015667 0.001049 -0.088542 0.001032 0.000405 3 H -0.024846 0.001049 0.558142 0.358762 -0.029708 -0.002446 4 C 0.330660 -0.088542 0.358762 5.218738 0.361654 -0.028829 5 H -0.024334 0.001032 -0.029708 0.361654 0.538813 -0.002501 6 H 0.004818 0.000405 -0.002446 -0.028829 -0.002501 0.576833 7 C -0.035860 0.005784 -0.033414 0.348885 -0.031923 0.366480 8 H -0.004061 0.003013 -0.003590 -0.034114 0.004449 -0.030438 9 H -0.003960 0.002765 0.004429 -0.032908 -0.003493 -0.028872 10 O 0.280488 -0.084737 0.002421 -0.101173 0.002535 -0.000035 11 H -0.005840 0.011613 -0.000377 0.011256 -0.000361 0.000003 7 8 9 10 11 1 C -0.035860 -0.004061 -0.003960 0.280488 -0.005840 2 O 0.005784 0.003013 0.002765 -0.084737 0.011613 3 H -0.033414 -0.003590 0.004429 0.002421 -0.000377 4 C 0.348885 -0.034114 -0.032908 -0.101173 0.011256 5 H -0.031923 0.004449 -0.003493 0.002535 -0.000361 6 H 0.366480 -0.030438 -0.028872 -0.000035 0.000003 7 C 5.047154 0.381626 0.384567 0.003031 -0.000354 8 H 0.381626 0.554457 -0.028185 0.000065 -0.000005 9 H 0.384567 -0.028185 0.534554 0.000059 -0.000005 10 O 0.003031 0.000065 0.000059 8.252162 0.213976 11 H -0.000354 -0.000005 -0.000005 0.213976 0.362446 Mulliken atomic charges: 1 1 C 0.575409 2 O -0.459727 3 H 0.169577 4 C -0.344388 5 H 0.183838 6 H 0.144582 7 C -0.435976 8 H 0.156784 9 H 0.171048 10 O -0.568793 11 H 0.407647 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.575409 2 O -0.459727 3 H 0.000000 4 C 0.009026 5 H 0.000000 6 H 0.000000 7 C 0.036437 8 H 0.000000 9 H 0.000000 10 O -0.161145 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.062506 2 O -0.694792 3 H -0.012865 4 C 0.018764 5 H -0.001651 6 H -0.022313 7 C 0.083791 8 H -0.011084 9 H -0.000515 10 O -0.696162 11 H 0.274322 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.062506 2 O -0.694792 3 H 0.000000 4 C 0.004248 5 H 0.000000 6 H 0.000000 7 C 0.049879 8 H 0.000000 9 H 0.000000 10 O -0.421841 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.9847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0349 Y= -1.4537 Z= -0.1325 Tot= 1.4602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0810 YY= -34.2129 ZZ= -29.0591 XY= 1.2320 XZ= 0.0931 YZ= 0.0085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3700 YY= -4.7619 ZZ= 0.3919 XY= 1.2320 XZ= 0.0931 YZ= 0.0085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9274 YYY= -2.9666 ZZZ= -0.2446 XYY= -1.9351 XXY= 3.6780 XXZ= -0.3429 XZZ= 2.8669 YZZ= 0.6997 YYZ= -0.1944 XYZ= 0.0158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.0598 YYYY= -145.2687 ZZZZ= -38.3454 XXXY= 7.4237 XXXZ= 0.3901 YYYX= -1.7789 YYYZ= 0.1624 ZZZX= 0.2530 ZZZY= 0.0238 XXYY= -89.4508 XXZZ= -68.2609 YYZZ= -27.7389 XXYZ= -0.0923 YYXZ= 0.1141 ZZXY= -0.6375 N-N= 1.777597409960D+02 E-N=-9.832245068183D+02 KE= 2.659789520160D+02 Exact polarizability: 43.255 0.155 39.148 -0.036 -0.010 27.917 Approx polarizability: 51.245 -1.300 63.011 -0.047 0.009 39.199 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101449 0.000361495 -0.000330414 2 8 0.000056558 -0.000338039 0.000556483 3 1 0.000070903 -0.000133220 0.000053491 4 6 -0.000171073 -0.000014191 -0.000290510 5 1 -0.000059775 0.000153169 0.000022928 6 1 0.000108744 -0.000027559 -0.000131974 7 6 0.000070164 -0.000016093 -0.000162450 8 1 0.000033093 0.000166132 0.000149698 9 1 -0.000013632 -0.000141883 0.000081692 10 8 0.000097457 -0.000012614 0.000698526 11 1 -0.000090989 0.000002803 -0.000647470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698526 RMS 0.000240524 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 177.7597409960 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 177.7597409960 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) = -268.396676161 A.U. after 8 cycles Convg = 0.4601D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 36.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19460 -19.13893 -10.31971 -10.20425 -10.18160 Alpha occ. eigenvalues -- -1.10305 -1.01307 -0.78631 -0.67299 -0.58298 Alpha occ. eigenvalues -- -0.49560 -0.47775 -0.47677 -0.41473 -0.40744 Alpha occ. eigenvalues -- -0.37995 -0.36690 -0.35330 -0.31771 -0.27481 Alpha virt. eigenvalues -- 0.01156 0.07666 0.09968 0.14896 0.15242 Alpha virt. eigenvalues -- 0.16609 0.19578 0.22485 0.23643 0.30085 Alpha virt. eigenvalues -- 0.34585 0.52158 0.52723 0.54665 0.57366 Alpha virt. eigenvalues -- 0.60283 0.65121 0.67570 0.70792 0.73936 Alpha virt. eigenvalues -- 0.79482 0.80563 0.85105 0.87635 0.89270 Alpha virt. eigenvalues -- 0.89671 0.92654 0.93969 0.96312 0.96854 Alpha virt. eigenvalues -- 1.06170 1.06527 1.10594 1.27480 1.36120 Alpha virt. eigenvalues -- 1.40256 1.48672 1.53852 1.55897 1.70746 Alpha virt. eigenvalues -- 1.71804 1.78322 1.78607 1.80619 1.87440 Alpha virt. eigenvalues -- 1.91746 1.94542 1.96873 2.01481 2.08808 Alpha virt. eigenvalues -- 2.22612 2.27443 2.31476 2.36950 2.43932 Alpha virt. eigenvalues -- 2.44536 2.54572 2.64832 2.71776 2.86129 Alpha virt. eigenvalues -- 2.97194 3.09907 3.81857 4.06496 4.14530 Alpha virt. eigenvalues -- 4.31148 4.50868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.315890 0.591665 -0.024361 0.330682 -0.024796 0.004816 2 O 0.591665 8.015656 0.000943 -0.088543 0.001139 0.000405 3 H -0.024361 0.000943 0.538317 0.361885 -0.029691 -0.002543 4 C 0.330682 -0.088543 0.361885 5.218692 0.358550 -0.028820 5 H -0.024796 0.001139 -0.029691 0.358550 0.558375 -0.002401 6 H 0.004816 0.000405 -0.002543 -0.028820 -0.002401 0.576692 7 C -0.035852 0.005784 -0.031802 0.348878 -0.033539 0.366509 8 H -0.004002 0.002949 -0.003469 -0.032854 0.004432 -0.028808 9 H -0.004021 0.002829 0.004446 -0.034172 -0.003617 -0.030501 10 O 0.280470 -0.084740 0.002443 -0.101176 0.002510 -0.000035 11 H -0.005840 0.011616 -0.000362 0.011257 -0.000375 0.000003 7 8 9 10 11 1 C -0.035852 -0.004002 -0.004021 0.280470 -0.005840 2 O 0.005784 0.002949 0.002829 -0.084740 0.011616 3 H -0.031802 -0.003469 0.004446 0.002443 -0.000362 4 C 0.348878 -0.032854 -0.034172 -0.101176 0.011257 5 H -0.033539 0.004432 -0.003617 0.002510 -0.000375 6 H 0.366509 -0.028808 -0.030501 -0.000035 0.000003 7 C 5.047189 0.384387 0.381748 0.003032 -0.000354 8 H 0.384387 0.534102 -0.028205 0.000062 -0.000005 9 H 0.381748 -0.028205 0.555239 0.000062 -0.000006 10 O 0.003032 0.000062 0.000062 8.252220 0.213968 11 H -0.000354 -0.000005 -0.000006 0.213968 0.362470 Mulliken atomic charges: 1 1 C 0.575350 2 O -0.459702 3 H 0.184193 4 C -0.344378 5 H 0.169413 6 H 0.144682 7 C -0.435980 8 H 0.171411 9 H 0.156197 10 O -0.568815 11 H 0.407628 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.575350 2 O -0.459702 3 H 0.000000 4 C 0.009228 5 H 0.000000 6 H 0.000000 7 C 0.036310 8 H 0.000000 9 H 0.000000 10 O -0.161187 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.062496 2 O -0.694771 3 H -0.001672 4 C 0.018670 5 H -0.012639 6 H -0.022244 7 C 0.083851 8 H 0.000163 9 H -0.011969 10 O -0.696180 11 H 0.274294 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.062496 2 O -0.694771 3 H 0.000000 4 C 0.004359 5 H 0.000000 6 H 0.000000 7 C 0.049802 8 H 0.000000 9 H 0.000000 10 O -0.421886 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 443.9850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0347 Y= -1.4537 Z= 0.1357 Tot= 1.4605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0817 YY= -34.2125 ZZ= -29.0591 XY= 1.2325 XZ= -0.1132 YZ= -0.0357 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3694 YY= -4.7614 ZZ= 0.3920 XY= 1.2325 XZ= -0.1132 YZ= -0.0357 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9247 YYY= -2.9633 ZZZ= 0.2528 XYY= -1.9367 XXY= 3.6772 XXZ= 0.3105 XZZ= 2.8698 YZZ= 0.6959 YYZ= 0.1957 XYZ= -0.0331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.0596 YYYY= -145.2711 ZZZZ= -38.3457 XXXY= 7.4283 XXXZ= -0.6585 YYYX= -1.7814 YYYZ= -0.0655 ZZZX= -0.2564 ZZZY= -0.0878 XXYY= -89.4475 XXZZ= -68.2701 YYZZ= -27.7358 XXYZ= 0.0593 YYXZ= -0.1718 ZZXY= -0.6326 N-N= 1.777597409960D+02 E-N=-9.832245338964D+02 KE= 2.659789541831D+02 Exact polarizability: 43.256 0.155 39.148 -0.008 0.005 27.917 Approx polarizability: 51.245 -1.300 63.011 -0.042 0.036 39.200 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117566 0.000365995 0.000626389 2 8 0.000058050 -0.000340866 -0.000682517 3 1 -0.000035639 0.000157375 -0.000050254 4 6 -0.000165435 -0.000008874 0.000233138 5 1 0.000045800 -0.000139504 -0.000069290 6 1 0.000110814 -0.000023807 0.000135419 7 6 0.000069569 -0.000018299 0.000153310 8 1 -0.000014003 -0.000144946 -0.000070361 9 1 0.000032857 0.000167333 -0.000153427 10 8 0.000106518 -0.000017334 -0.000764547 11 1 -0.000090965 0.000002926 0.000642140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764547 RMS 0.000270672 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= 3.1780337382D-04 Isotropic polarizability= 36.77 Bohr**3. 1 2 3 1 0.432589D+02 2 0.155620D+00 0.391479D+02 3 -0.224507D-01 -0.242700D-02 0.279165D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.3096938845D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 5.7963456625D-04 Max difference in off-diagonal hyperpolarizabilities= 1.9979823956D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.389784D+02 K= 2 block: 1 2 1 0.753418D+01 2 -0.171793D+02 -0.243260D+02 K= 3 block: 1 2 3 1 -0.233701D-01 2 -0.240228D-01 0.965491D-01 3 -0.745292D+01 -0.387409D+01 -0.113009D+00 Full mass-weighted force constant matrix: Low frequencies --- -8.6035 -0.0012 -0.0007 0.0007 5.6577 12.7273 Low frequencies --- 53.0635 201.5529 251.2916 Diagonal vibrational polarizability: 11.0120636 3.8802263 8.7788594 Diagonal vibrational hyperpolarizability: 8.1988368 -9.4032856 0.0260712 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 -- 52.5515 201.5351 251.2914 Red. masses -- 2.1209 1.1312 3.6436 Frc consts -- 0.0035 0.0271 0.1356 IR Inten -- 0.0033 0.0084 2.8037 Raman Activ -- 0.2129 0.1493 0.0751 Depolar (P) -- 0.7500 0.7500 0.3901 Depolar (U) -- 0.8571 0.8571 0.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.02 0.03 0.12 0.00 2 8 0.00 0.00 0.12 0.00 0.00 -0.02 0.25 0.11 0.00 3 1 -0.06 0.26 0.36 -0.03 0.06 0.13 0.11 0.12 -0.01 4 6 0.00 0.00 0.16 0.00 0.00 0.09 0.01 0.12 0.00 5 1 0.06 -0.25 0.36 0.03 -0.06 0.13 0.11 0.12 0.01 6 1 0.00 0.00 0.07 0.00 -0.01 -0.61 0.01 -0.48 0.00 7 6 0.00 0.00 -0.15 0.00 0.00 -0.03 -0.20 -0.21 0.00 8 1 0.00 0.31 -0.38 -0.33 -0.35 0.22 -0.42 -0.23 0.01 9 1 0.01 -0.32 -0.37 0.33 0.36 0.21 -0.42 -0.23 -0.01 10 8 0.00 0.00 -0.15 0.00 0.00 -0.04 -0.10 -0.08 0.00 11 1 0.00 0.00 -0.17 0.00 0.00 -0.10 0.02 -0.23 0.00 4 5 6 A A A Frequencies -- 465.2592 520.4002 612.5124 Red. masses -- 4.4400 1.6003 4.0790 Frc consts -- 0.5663 0.2553 0.9016 IR Inten -- 20.6701 20.4203 20.6430 Raman Activ -- 1.4922 3.7607 3.0071 Depolar (P) -- 0.3950 0.7500 0.6997 Depolar (U) -- 0.5663 0.8571 0.8233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.14 0.00 0.00 0.00 0.22 -0.14 -0.01 0.00 2 8 -0.08 0.15 0.00 0.00 0.00 -0.06 0.28 -0.01 0.00 3 1 0.29 -0.04 0.00 -0.15 -0.38 -0.25 -0.06 -0.20 0.02 4 6 0.17 -0.06 0.00 0.00 0.00 0.03 -0.12 -0.24 0.00 5 1 0.29 -0.02 -0.02 0.15 0.37 -0.26 -0.06 -0.21 -0.02 6 1 0.18 0.08 0.00 0.00 0.00 0.01 -0.20 0.31 0.00 7 6 0.28 -0.06 0.00 0.00 0.00 -0.02 0.05 -0.05 0.00 8 1 0.38 -0.04 -0.01 -0.03 0.09 -0.09 0.32 -0.01 -0.01 9 1 0.38 -0.04 0.01 0.03 -0.09 -0.09 0.32 0.00 0.02 10 8 -0.29 -0.13 0.00 0.00 0.00 -0.02 -0.12 0.20 0.00 11 1 -0.01 -0.48 -0.01 0.00 0.01 -0.67 -0.34 0.47 0.02 7 8 9 A A A Frequencies -- 675.6263 820.1370 821.1325 Red. masses -- 1.3066 2.7526 1.4452 Frc consts -- 0.3514 1.0908 0.5741 IR Inten -- 98.1105 11.3344 18.9478 Raman Activ -- 2.4343 9.8942 0.8182 Depolar (P) -- 0.7499 0.1695 0.3267 Depolar (U) -- 0.8571 0.2898 0.4925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.09 0.12 0.05 -0.01 -0.02 0.15 2 8 0.00 0.00 -0.05 -0.02 0.17 -0.01 0.00 -0.03 -0.04 3 1 -0.05 -0.22 -0.11 -0.16 -0.08 0.07 -0.28 0.35 0.17 4 6 0.00 0.00 0.05 -0.10 -0.21 -0.03 0.02 0.03 -0.09 5 1 0.05 0.22 -0.12 0.03 -0.29 0.04 0.30 -0.29 0.18 6 1 0.00 0.00 -0.03 -0.42 0.41 0.06 0.07 -0.07 0.21 7 6 0.00 0.00 0.00 -0.12 -0.01 -0.01 0.02 0.00 -0.04 8 1 -0.07 0.07 -0.05 0.29 -0.03 0.03 0.31 -0.28 0.18 9 1 0.07 -0.07 -0.05 0.07 0.14 0.08 -0.37 0.26 0.17 10 8 0.00 0.00 -0.09 0.11 -0.09 -0.01 -0.02 0.01 -0.03 11 1 0.00 0.00 0.91 0.35 -0.38 0.03 -0.06 0.06 0.09 10 11 12 A A A Frequencies -- 1017.7690 1094.8696 1122.2724 Red. masses -- 1.7179 2.3080 1.6901 Frc consts -- 1.0484 1.6301 1.2542 IR Inten -- 1.2517 55.8970 0.4296 Raman Activ -- 2.3470 2.1834 0.3983 Depolar (P) -- 0.7498 0.1734 0.7496 Depolar (U) -- 0.8570 0.2955 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.09 0.01 0.00 0.00 0.00 -0.15 2 8 -0.01 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 3 1 0.53 0.00 -0.02 0.09 0.20 -0.02 -0.36 -0.35 -0.09 4 6 0.17 0.00 0.00 -0.13 0.20 0.00 0.00 0.00 0.17 5 1 0.53 0.00 0.02 0.10 0.20 0.01 0.36 0.34 -0.09 6 1 -0.41 0.37 0.00 -0.30 0.30 0.00 0.00 0.00 0.23 7 6 -0.17 0.03 0.00 0.04 -0.18 0.00 0.00 0.00 -0.11 8 1 0.09 0.12 -0.05 0.51 -0.07 -0.06 0.31 -0.27 0.12 9 1 0.09 0.12 0.04 0.50 -0.06 0.07 -0.32 0.28 0.12 10 8 -0.03 0.01 0.00 0.09 -0.07 0.00 0.00 0.00 0.02 11 1 -0.10 0.09 0.00 -0.17 0.25 0.00 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 1184.6476 1295.8520 1326.7764 Red. masses -- 2.5443 1.1760 1.5031 Frc consts -- 2.1038 1.1635 1.5590 IR Inten -- 247.2201 0.0389 2.3313 Raman Activ -- 3.8378 9.0227 3.5485 Depolar (P) -- 0.5666 0.7500 0.6818 Depolar (U) -- 0.7234 0.8571 0.8108 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 0.00 0.00 0.00 0.05 0.13 -0.02 0.00 2 8 -0.02 -0.09 0.00 0.00 0.00 -0.01 -0.02 0.06 0.00 3 1 -0.26 0.05 -0.02 0.63 -0.06 -0.02 -0.40 -0.06 -0.02 4 6 -0.02 0.09 0.00 0.00 0.00 0.04 0.10 0.00 0.00 5 1 -0.26 0.05 0.02 -0.62 0.05 -0.03 -0.40 -0.06 0.02 6 1 -0.25 0.21 0.00 0.00 0.00 0.17 -0.14 0.12 0.00 7 6 -0.03 -0.11 0.00 0.00 0.00 -0.10 -0.03 -0.03 0.00 8 1 0.26 0.00 -0.06 0.19 -0.21 0.07 0.03 0.05 -0.05 9 1 0.25 0.00 0.06 -0.19 0.21 0.06 0.03 0.05 0.05 10 8 -0.13 0.15 0.00 0.00 0.00 -0.01 -0.04 -0.06 0.00 11 1 0.43 -0.55 0.00 0.00 0.00 0.00 -0.52 0.56 0.00 16 17 18 A A A Frequencies -- 1426.8903 1447.0868 1492.9119 Red. masses -- 2.0920 1.2847 1.0815 Frc consts -- 2.5096 1.5850 1.4202 IR Inten -- 48.0676 2.6517 11.8096 Raman Activ -- 0.4372 3.4667 17.6950 Depolar (P) -- 0.4594 0.7307 0.7175 Depolar (U) -- 0.6296 0.8444 0.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.03 0.00 0.04 0.00 0.00 0.02 0.00 0.00 2 8 -0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 3 1 0.51 -0.04 -0.04 0.12 0.05 0.03 -0.03 0.54 0.44 4 6 -0.20 -0.02 0.00 -0.05 0.00 0.00 0.01 -0.08 0.00 5 1 0.52 -0.04 0.04 0.13 0.05 -0.03 -0.03 0.53 -0.45 6 1 0.20 -0.22 0.00 -0.29 0.49 0.00 -0.02 0.01 0.00 7 6 0.00 0.06 0.00 0.13 -0.06 0.00 -0.01 0.01 0.00 8 1 0.09 -0.16 0.16 -0.52 0.11 -0.14 0.03 -0.09 0.07 9 1 0.09 -0.17 -0.16 -0.52 0.11 0.14 0.03 -0.09 -0.07 10 8 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.28 0.29 0.00 -0.04 0.04 0.00 -0.03 0.03 0.00 19 20 21 A A A Frequencies -- 1523.9712 1530.6100 1848.1617 Red. masses -- 1.0387 1.0568 9.4866 Frc consts -- 1.4213 1.4587 19.0915 IR Inten -- 5.6600 9.6757 251.5817 Raman Activ -- 18.8966 9.6132 4.5344 Depolar (P) -- 0.7500 0.7482 0.2238 Depolar (U) -- 0.8571 0.8560 0.3657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.09 0.70 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.44 0.00 3 1 -0.04 0.02 0.00 -0.07 -0.07 -0.07 -0.11 -0.12 -0.06 4 6 0.00 0.00 -0.02 0.03 0.03 0.00 -0.03 -0.05 0.00 5 1 0.04 -0.02 0.00 -0.07 -0.07 0.07 -0.11 -0.12 0.06 6 1 0.00 0.01 0.71 -0.20 0.31 -0.01 0.08 -0.09 0.00 7 6 0.00 0.00 -0.05 0.02 0.05 0.00 0.00 0.01 0.00 8 1 -0.47 -0.14 0.05 -0.06 -0.50 0.39 0.05 0.03 0.00 9 1 0.47 0.13 0.04 -0.08 -0.51 -0.38 0.04 0.03 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.31 0.36 0.00 22 23 24 A A A Frequencies -- 3054.7927 3067.8151 3084.2601 Red. masses -- 1.0617 1.0357 1.1008 Frc consts -- 5.8372 5.7433 6.1695 IR Inten -- 12.7548 19.8072 5.9352 Raman Activ -- 96.6453 100.8318 86.4750 Depolar (P) -- 0.1082 0.0141 0.7489 Depolar (U) -- 0.1953 0.0278 0.8564 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 0.02 -0.42 0.59 0.00 -0.01 0.01 0.02 -0.41 0.53 4 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 5 1 0.02 -0.40 -0.55 0.00 0.00 0.00 -0.02 0.44 0.56 6 1 0.05 0.04 0.00 -0.51 -0.39 0.00 0.00 0.00 0.01 7 6 0.00 -0.01 0.00 0.05 -0.02 0.00 0.00 0.00 0.02 8 1 0.00 0.01 0.02 -0.01 0.32 0.43 0.00 -0.08 -0.10 9 1 0.00 0.02 -0.03 -0.01 0.31 -0.44 0.00 0.07 -0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3136.2497 3143.7440 3686.1917 Red. masses -- 1.1028 1.1030 1.0640 Frc consts -- 6.3908 6.4228 8.5184 IR Inten -- 23.7610 23.4616 41.2099 Raman Activ -- 63.5792 32.7972 122.3940 Depolar (P) -- 0.7436 0.7500 0.3045 Depolar (U) -- 0.8529 0.8571 0.4668 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 0.04 -0.05 -0.01 0.07 -0.10 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.00 0.03 0.04 0.01 -0.08 -0.10 0.00 0.00 0.00 6 1 0.61 0.45 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 7 6 -0.05 -0.08 0.00 0.00 0.00 0.09 0.00 0.00 0.00 8 1 -0.02 0.24 0.35 0.02 -0.43 -0.57 0.00 0.00 0.00 9 1 -0.03 0.27 -0.40 -0.02 0.40 -0.54 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.79 -0.61 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 74.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 178.68730 475.69308 632.20796 X 0.99999 0.00504 0.00006 Y -0.00504 0.99999 -0.00039 Z -0.00006 0.00039 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48472 0.18208 0.13700 Rotational constants (GHZ): 10.10000 3.79392 2.85466 Zero-point vibrational energy 238686.8 (Joules/Mol) 57.04752 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.61 289.96 361.55 669.40 748.74 (Kelvin) 881.27 972.07 1179.99 1181.43 1464.34 1575.27 1614.70 1704.44 1864.44 1908.93 2052.97 2082.03 2147.96 2192.65 2202.20 2659.09 4395.16 4413.90 4437.56 4512.36 4523.14 5303.60 Zero-point correction= 0.090911 (Hartree/Particle) Thermal correction to Energy= 0.096648 Thermal correction to Enthalpy= 0.097592 Thermal correction to Gibbs Free Energy= 0.061602 Sum of electronic and zero-point Energies= -268.305714 Sum of electronic and thermal Energies= -268.299978 Sum of electronic and thermal Enthalpies= -268.299033 Sum of electronic and thermal Free Energies= -268.335024 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.647 19.011 75.748 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 25.489 Vibrational 58.870 13.050 11.437 Vibration 1 0.596 1.977 4.719 Vibration 2 0.638 1.838 2.119 Vibration 3 0.663 1.761 1.722 Vibration 4 0.823 1.327 0.751 Vibration 5 0.875 1.205 0.609 Vibration 6 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.462712D-28 -28.334690 -65.243034 Total V=0 0.302957D+14 13.481381 31.042028 Vib (Bot) 0.222688D-40 -40.652303 -93.605386 Vib (Bot) 1 0.393272D+01 0.594694 1.369333 Vib (Bot) 2 0.988800D+00 -0.004891 -0.011263 Vib (Bot) 3 0.776199D+00 -0.110027 -0.253347 Vib (Bot) 4 0.363983D+00 -0.438919 -1.010649 Vib (Bot) 5 0.310059D+00 -0.508556 -1.170994 Vib (Bot) 6 0.240640D+00 -0.618632 -1.424453 Vib (V=0) 0.145804D+02 1.163768 2.679676 Vib (V=0) 1 0.446438D+01 0.649761 1.496131 Vib (V=0) 2 0.160803D+01 0.206294 0.475009 Vib (V=0) 3 0.142330D+01 0.153297 0.352979 Vib (V=0) 4 0.111845D+01 0.048617 0.111946 Vib (V=0) 5 0.108833D+01 0.036762 0.084648 Vib (V=0) 6 0.105489D+01 0.023209 0.053441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250395D+08 7.398626 17.035967 Rotational 0.829825D+05 4.918987 11.326385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207873 0.000011218 0.000352085 2 8 -0.000109084 0.000014559 -0.000333094 3 1 -0.000016158 0.000005585 0.000017034 4 6 0.000104016 -0.000130222 -0.000035227 5 1 -0.000004113 -0.000016940 0.000009295 6 1 -0.000082768 0.000075883 -0.000014961 7 6 -0.000056276 0.000043561 -0.000003023 8 1 0.000014034 0.000029269 0.000008619 9 1 -0.000024655 -0.000014493 0.000010481 10 8 -0.000098970 0.000043793 -0.000005035 11 1 0.000066099 -0.000062211 -0.000006175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352085 RMS 0.000104495 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000208( 1) 0.000011( 12) 0.000352( 23) 2 O -0.000109( 2) 0.000015( 13) -0.000333( 24) 3 H -0.000016( 3) 0.000006( 14) 0.000017( 25) 4 C 0.000104( 4) -0.000130( 15) -0.000035( 26) 5 H -0.000004( 5) -0.000017( 16) 0.000009( 27) 6 H -0.000083( 6) 0.000076( 17) -0.000015( 28) 7 C -0.000056( 7) 0.000044( 18) -0.000003( 29) 8 H 0.000014( 8) 0.000029( 19) 0.000009( 30) 9 H -0.000025( 9) -0.000014( 20) 0.000010( 31) 10 O -0.000099( 10) 0.000044( 21) -0.000005( 32) 11 H 0.000066( 11) -0.000062( 22) -0.000006( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000352085 RMS 0.000104495 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 --- 0.00037 0.00193 0.00940 0.01742 0.03171 Eigenvalues --- 0.03569 0.04897 0.05394 0.06134 0.07552 Eigenvalues --- 0.09513 0.09542 0.11840 0.13571 0.17579 Eigenvalues --- 0.22227 0.29373 0.35348 0.48802 0.61443 Eigenvalues --- 0.69844 0.75152 0.79462 0.84252 0.85686 Eigenvalues --- 0.99492 1.70572 Angle between quadratic step and forces= 86.88 degrees. Linear search not attempted -- first point. TrRot= -0.000938 -0.001041 -0.000092 0.829605 -0.002434 -0.829890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.77801 0.00021 0.00000 -0.00116 -0.00239 -0.78040 Y1 0.69031 0.00001 0.00000 -0.00187 -0.00323 0.68708 Z1 0.30158 0.00035 0.00000 -0.00009 -0.00022 0.30136 X2 -0.67867 -0.00011 0.00000 -0.01077 -0.01579 -0.69446 Y2 0.59266 0.00001 0.00000 -0.01172 -0.01720 0.57546 Z2 2.58609 -0.00033 0.00000 -0.00048 -0.00067 2.58542 X3 1.83000 -0.00002 0.00000 -0.00844 -0.00468 1.82532 Y3 0.62419 0.00001 0.00000 -0.00530 -0.00193 0.62227 Z3 -2.74121 0.00002 0.00000 -0.00704 -0.00302 -2.74423 X4 0.87983 0.00010 0.00000 -0.00229 -0.00095 0.87888 Y4 -0.76049 -0.00013 0.00000 -0.00312 -0.00168 -0.76216 Z4 -1.52310 -0.00004 0.00000 -0.00007 -0.00008 -1.52318 X5 -0.36687 0.00000 0.00000 -0.00412 -0.00102 -0.36789 Y5 -1.83781 -0.00002 0.00000 -0.00964 -0.00559 -1.84339 Z5 -2.78320 0.00001 0.00000 0.00709 0.00307 -2.78012 X6 3.94060 -0.00008 0.00000 -0.00230 -0.00164 3.93896 Y6 -3.48367 0.00008 0.00000 -0.00049 0.00017 -3.48349 Z6 -1.57519 -0.00001 0.00000 -0.00063 -0.00050 -1.57570 X7 2.77970 -0.00006 0.00000 0.00306 0.00173 2.78143 Y7 -2.47652 0.00004 0.00000 0.00400 0.00251 -2.47401 Z7 -0.19012 0.00000 0.00000 0.00032 0.00036 -0.18976 X8 4.03035 0.00001 0.00000 0.00763 0.00460 4.03495 Y8 -1.38214 0.00003 0.00000 0.00978 0.00573 -1.37641 Z8 1.03930 0.00001 0.00000 -0.00926 -0.00519 1.03412 X9 1.81560 -0.00002 0.00000 0.00801 0.00432 1.81992 Y9 -3.87164 -0.00001 0.00000 0.00853 0.00517 -3.86646 Z9 0.99221 0.00001 0.00000 0.00970 0.00566 0.99787 X10 -2.45911 -0.00010 0.00000 0.00840 0.00964 -2.44947 Y10 2.18126 0.00004 0.00000 0.00945 0.01079 2.19205 Z10 -0.93972 -0.00001 0.00000 0.00004 -0.00014 -0.93987 X11 -3.43658 0.00007 0.00000 0.00686 0.00619 -3.43040 Y11 3.03984 -0.00006 0.00000 0.00597 0.00525 3.04508 Z11 0.36695 -0.00001 0.00000 0.00100 0.00074 0.36769 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 13 23:06:39 2010.