Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------- Malonaldehyde (CH2(CHO)2) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.50113 0.19897 0.65584 H 0.2966 0.2709 1.73781 H 1.59329 0.17931 0.55283 C -0.08999 -1.09751 0.13036 H -1.19078 -1.1018 0.00682 O 0.57831 -2.0735 -0.12344 C -0.0692 1.44567 0.00582 H 0.40933 2.39669 0.32764 O -0.97332 1.44502 -0.79873 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 0.501133 0.198966 0.655843 2 1 0 0.296599 0.270895 1.737814 3 1 0 1.593288 0.179313 0.552827 4 6 0 -0.089988 -1.097511 0.130363 5 1 0 -1.190783 -1.101800 0.006823 6 8 0 0.578310 -2.073503 -0.123436 7 6 0 -0.069205 1.445668 0.005825 8 1 0 0.409335 2.396691 0.327636 9 8 0 -0.973320 1.445024 -0.798725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103480 0.000000 3 H 1.097179 1.758973 0.000000 4 C 1.518685 2.146133 2.154570 0.000000 5 H 2.230649 2.663255 3.112944 1.107713 0.000000 6 O 2.403611 3.006629 2.561775 1.209793 2.022589 7 C 1.517259 2.124545 2.160266 2.546311 2.783439 8 H 2.223992 2.553491 2.523732 3.535206 3.860406 9 O 2.417114 3.070066 3.164838 2.847448 2.680021 6 7 8 9 6 O 0.000000 7 C 3.580580 0.000000 8 H 4.496071 1.112208 0.000000 9 O 3.904306 1.210258 2.021408 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 6 0 0.014329 0.841087 0.114973 2 1 0 0.011222 1.454587 1.032184 3 1 0 0.310154 1.513225 -0.700209 4 6 0 1.042227 -0.266163 0.269338 5 1 0 0.741971 -1.104350 0.928367 6 8 0 2.125720 -0.241728 -0.268291 7 6 0 -1.402761 0.342621 -0.098247 8 1 0 -2.151954 1.142382 -0.288237 9 8 0 -1.729990 -0.822161 -0.067770 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7917609 3.0261495 2.6391267 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.027078671053 1.589424610554 0.217267065008 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.027078671053 1.589424610554 0.217267065008 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.027078671053 1.589424610554 0.217267065008 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.027078671053 1.589424610554 0.217267065008 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.021207259061 2.748771101527 1.950545567086 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.021207259061 2.748771101527 1.950545567086 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.586106233866 2.859581221001 -1.323203113284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.586106233866 2.859581221001 -1.323203113284 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 1.969522748589 -0.502975398494 0.508974690572 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 10 SP 3 bf 21 - 24 1.969522748589 -0.502975398494 0.508974690572 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 11 SP 1 bf 25 - 28 1.969522748589 -0.502975398494 0.508974690572 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 1.969522748589 -0.502975398494 0.508974690572 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 1.402122295963 -2.086918303399 1.754359048513 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 1.402122295963 -2.086918303399 1.754359048513 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 15 S 6 bf 37 - 37 4.017027779772 -0.456799548332 -0.506996335672 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 O6 Shell 16 SP 3 bf 38 - 41 4.017027779772 -0.456799548332 -0.506996335672 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 O6 Shell 17 SP 1 bf 42 - 45 4.017027779772 -0.456799548332 -0.506996335672 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 18 D 1 bf 46 - 51 4.017027779772 -0.456799548332 -0.506996335672 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -2.650833619557 0.647459424646 -0.185659054567 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 -2.650833619557 0.647459424646 -0.185659054567 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 -2.650833619557 0.647459424646 -0.185659054567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -2.650833619557 0.647459424646 -0.185659054567 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.066604418469 2.158789904660 -0.544688901749 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 -4.066604418469 2.158789904660 -0.544688901749 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.269207551138 -1.553659919671 -0.128067265158 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 O9 Shell 26 SP 3 bf 70 - 73 -3.269207551138 -1.553659919671 -0.128067265158 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 O9 Shell 27 SP 1 bf 74 - 77 -3.269207551138 -1.553659919671 -0.128067265158 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.269207551138 -1.553659919671 -0.128067265158 0.8000000000D+00 0.1000000000D+01 There are 83 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 156.3383662319 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 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) 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) 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) = -267.139596579 A.U. after 14 cycles Convg = 0.7176D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.97D-15 Conv= 1.00D-12. Inverted reduced A of dimension 157 with in-core refinement. Isotropic polarizability for W= 0.000000 34.53 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17169 -19.16210 -10.30286 -10.29144 -10.22292 Alpha occ. eigenvalues -- -1.06876 -1.05722 -0.79350 -0.63755 -0.57266 Alpha occ. eigenvalues -- -0.50149 -0.49250 -0.46710 -0.43605 -0.42958 Alpha occ. eigenvalues -- -0.39435 -0.37539 -0.28563 -0.25737 Alpha virt. eigenvalues -- -0.04270 -0.03508 0.09550 0.11383 0.13168 Alpha virt. eigenvalues -- 0.14409 0.22104 0.23144 0.28908 0.31577 Alpha virt. eigenvalues -- 0.50569 0.53645 0.55564 0.57172 0.60654 Alpha virt. eigenvalues -- 0.64249 0.65948 0.67625 0.74599 0.80012 Alpha virt. eigenvalues -- 0.81821 0.82992 0.84129 0.86604 0.89791 Alpha virt. eigenvalues -- 0.91022 0.94366 1.00226 1.01748 1.07232 Alpha virt. eigenvalues -- 1.09329 1.33886 1.37299 1.45860 1.48239 Alpha virt. eigenvalues -- 1.52140 1.53967 1.66005 1.70851 1.75567 Alpha virt. eigenvalues -- 1.77110 1.79974 1.82280 1.85387 1.97863 Alpha virt. eigenvalues -- 2.02300 2.04106 2.13055 2.22334 2.30351 Alpha virt. eigenvalues -- 2.36724 2.42138 2.53548 2.58721 2.60028 Alpha virt. eigenvalues -- 2.81068 2.89374 2.92338 2.96074 3.79768 Alpha virt. eigenvalues -- 3.83891 4.04513 4.16594 4.43361 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17169 -19.16210 -10.30286 -10.29144 -10.22292 1 1 C 1S -0.00002 0.00000 0.00138 0.00161 0.99297 2 2S -0.00010 0.00004 0.00007 0.00006 0.05082 3 2PX -0.00006 -0.00001 0.00030 -0.00016 -0.00009 4 2PY 0.00003 -0.00003 0.00014 0.00023 0.00000 5 2PZ -0.00002 0.00006 0.00006 -0.00004 0.00013 6 3S 0.00081 -0.00009 0.00215 0.00247 -0.02110 7 3PX 0.00069 0.00052 -0.00229 0.00085 0.00033 8 3PY -0.00099 0.00028 0.00007 -0.00123 0.00176 9 3PZ 0.00016 -0.00063 -0.00041 0.00057 -0.00021 10 4XX 0.00000 -0.00002 -0.00045 -0.00034 -0.00914 11 4YY -0.00001 0.00001 -0.00020 -0.00032 -0.00914 12 4ZZ -0.00005 0.00001 -0.00005 -0.00008 -0.00899 13 4XY -0.00004 -0.00001 -0.00010 0.00021 -0.00001 14 4XZ 0.00001 0.00001 -0.00006 -0.00001 -0.00002 15 4YZ 0.00001 0.00000 -0.00003 0.00004 -0.00002 16 2 H 1S -0.00002 0.00003 -0.00012 -0.00017 0.00012 17 2S 0.00007 0.00020 0.00035 0.00025 0.00288 18 3 H 1S 0.00001 -0.00001 -0.00013 -0.00005 0.00007 19 2S 0.00007 -0.00042 0.00024 0.00033 0.00273 20 4 C 1S 0.00002 0.00001 -0.00022 0.99283 -0.00182 21 2S 0.00009 0.00051 -0.00021 0.04874 -0.00038 22 2PX -0.00002 -0.00005 0.00006 0.00070 0.00001 23 2PY -0.00003 0.00005 -0.00001 0.00015 -0.00011 24 2PZ -0.00002 0.00002 0.00002 -0.00046 0.00004 25 3S -0.00096 -0.00311 0.00117 -0.00865 0.00517 26 3PX 0.00049 -0.00261 -0.00036 0.00299 -0.00202 27 3PY -0.00057 -0.00049 0.00067 -0.00035 0.00229 28 3PZ 0.00014 0.00153 -0.00024 -0.00114 -0.00044 29 4XX 0.00006 -0.00074 -0.00001 -0.00861 -0.00024 30 4YY -0.00001 -0.00003 0.00002 -0.00952 -0.00028 31 4ZZ 0.00005 -0.00020 -0.00010 -0.00938 -0.00009 32 4XY 0.00004 -0.00003 -0.00003 -0.00003 0.00015 33 4XZ 0.00001 0.00041 0.00000 -0.00059 -0.00007 34 4YZ 0.00003 0.00003 -0.00002 -0.00011 -0.00004 35 5 H 1S 0.00010 -0.00004 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0.00049 0.00001 80 4ZZ 0.00000 -0.00069 0.00013 0.00035 0.00000 81 4XY 0.00000 0.00024 0.00121 0.00001 0.00000 82 4XZ 0.00048 0.00000 0.00000 0.00000 0.00019 83 4YZ 0.00547 0.00000 0.00000 0.00000 0.00213 61 62 63 64 65 61 4XX 0.00231 62 4YY -0.00060 0.00262 63 4ZZ 0.00030 -0.00017 0.00134 64 4XY 0.00000 0.00000 0.00000 0.00499 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00045 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00040 0.00137 -0.00053 0.00645 0.00015 68 2S -0.00187 0.00359 -0.00016 0.00203 0.00002 69 9 O 1S 0.00003 -0.00069 0.00000 -0.00017 0.00000 70 2S -0.00087 0.00757 -0.00054 0.00179 0.00000 71 2PX 0.00071 0.00365 -0.00011 0.00478 0.00000 72 2PY -0.00143 0.00075 -0.00109 0.00391 0.00001 73 2PZ 0.00000 0.00000 0.00000 0.00003 0.00043 74 3S -0.00139 0.00893 -0.00102 0.00061 0.00000 75 3PX -0.00081 0.00331 -0.00033 0.00658 0.00000 76 3PY -0.00211 -0.00055 -0.00273 0.00086 0.00000 77 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00041 78 4XX -0.00002 -0.00002 0.00001 0.00004 0.00000 79 4YY -0.00018 -0.00003 -0.00022 0.00027 0.00000 80 4ZZ 0.00001 -0.00005 0.00003 0.00001 0.00000 81 4XY 0.00006 0.00018 -0.00004 0.00023 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 66 67 68 69 70 66 4YZ 0.00186 67 8 H 1S 0.00034 0.22144 68 2S 0.00011 0.12623 0.21602 69 9 O 1S 0.00000 0.00000 0.00003 2.07866 70 2S 0.00001 -0.00007 -0.00112 -0.04287 0.51378 71 2PX 0.00003 -0.00010 -0.00267 0.00000 0.00000 72 2PY 0.00000 -0.00036 -0.00858 0.00000 0.00000 73 2PZ 0.00519 -0.00001 -0.00032 0.00000 0.00000 74 3S 0.00001 -0.00016 0.00597 -0.03985 0.43832 75 3PX 0.00001 -0.00216 -0.01079 0.00000 0.00000 76 3PY 0.00000 -0.00566 -0.02656 0.00000 0.00000 77 3PZ 0.00472 -0.00025 -0.00125 0.00000 0.00000 78 4XX 0.00000 -0.00001 0.00012 -0.00039 -0.00538 79 4YY 0.00000 0.00001 -0.00102 -0.00035 -0.00524 80 4ZZ 0.00000 0.00000 -0.00008 -0.00048 -0.00252 81 4XY 0.00000 0.00002 -0.00003 0.00000 0.00000 82 4XZ 0.00007 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00063 0.00000 -0.00001 0.00000 0.00000 71 72 73 74 75 71 2PX 0.81359 72 2PY 0.00000 0.63195 73 2PZ 0.00000 0.00000 0.54489 74 3S 0.00000 0.00000 0.00000 0.74229 75 3PX 0.27148 0.00000 0.00000 0.00000 0.36479 76 3PY 0.00000 0.16029 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.17210 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00733 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01912 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00297 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.16498 77 3PZ 0.00000 0.21679 78 4XX 0.00000 0.00000 0.00062 79 4YY 0.00000 0.00000 -0.00001 0.00340 80 4ZZ 0.00000 0.00000 0.00005 0.00003 0.00023 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 4XY 0.00161 82 4XZ 0.00000 0.00020 83 4YZ 0.00000 0.00000 0.00202 Gross orbital populations: 1 1 1 C 1S 1.99211 2 2S 0.68090 3 2PX 0.71116 4 2PY 0.71714 5 2PZ 0.71820 6 3S 0.63954 7 3PX 0.25714 8 3PY 0.32414 9 3PZ 0.37167 10 4XX -0.00194 11 4YY -0.00167 12 4ZZ 0.00591 13 4XY 0.00857 14 4XZ 0.00324 15 4YZ 0.01035 16 2 H 1S 0.51254 17 2S 0.29148 18 3 H 1S 0.51594 19 2S 0.28553 20 4 C 1S 1.99197 21 2S 0.73482 22 2PX 0.69902 23 2PY 0.68282 24 2PZ 0.56998 25 3S 0.45794 26 3PX 0.09893 27 3PY 0.20947 28 3PZ 0.23052 29 4XX 0.00893 30 4YY -0.00633 31 4ZZ -0.01080 32 4XY 0.02821 33 4XZ 0.01678 34 4YZ 0.01162 35 5 H 1S 0.53261 36 2S 0.33182 37 6 O 1S 1.99264 38 2S 0.91715 39 2PX 0.92670 40 2PY 1.06050 41 2PZ 0.87210 42 3S 1.01153 43 3PX 0.44278 44 3PY 0.63436 45 3PZ 0.51824 46 4XX 0.00055 47 4YY -0.01213 48 4ZZ -0.00531 49 4XY 0.00658 50 4XZ 0.00875 51 4YZ 0.00165 52 7 C 1S 1.99197 53 2S 0.73365 54 2PX 0.73385 55 2PY 0.74875 56 2PZ 0.46490 57 3S 0.46614 58 3PX 0.18645 59 3PY 0.09863 60 3PZ 0.27381 61 4XX 0.00065 62 4YY 0.01893 63 4ZZ -0.02647 64 4XY 0.03815 65 4XZ 0.00382 66 4YZ 0.01396 67 8 H 1S 0.53359 68 2S 0.34474 69 9 O 1S 1.99263 70 2S 0.91723 71 2PX 1.12284 72 2PY 0.95201 73 2PZ 0.78537 74 3S 1.01018 75 3PX 0.64756 76 3PY 0.42252 77 3PZ 0.51735 78 4XX -0.01220 79 4YY 0.00036 80 4ZZ -0.00659 81 4XY 0.00769 82 4XZ 0.00094 83 4YZ 0.01028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.703440 0.329265 0.328374 0.248100 -0.117397 -0.070617 2 H 0.329265 0.528352 -0.020360 -0.018830 0.003233 0.000333 3 H 0.328374 -0.020360 0.515835 -0.020799 0.005447 0.006320 4 C 0.248100 -0.018830 -0.020799 4.588792 0.354307 0.568880 5 H -0.117397 0.003233 0.005447 0.354307 0.664351 -0.054699 6 O -0.070617 0.000333 0.006320 0.568880 -0.054699 7.924578 7 C 0.223093 -0.021124 -0.016652 -0.012888 0.004824 0.001298 8 H -0.116622 0.002241 0.002032 0.004861 -0.000063 -0.000065 9 O -0.091173 0.000910 0.001267 0.011434 0.004429 0.000058 7 8 9 1 C 0.223093 -0.116622 -0.091173 2 H -0.021124 0.002241 0.000910 3 H -0.016652 0.002032 0.001267 4 C -0.012888 0.004861 0.011434 5 H 0.004824 -0.000063 0.004429 6 O 0.001298 -0.000065 0.000058 7 C 4.632621 0.351069 0.584942 8 H 0.351069 0.689928 -0.055052 9 O 0.584942 -0.055052 7.911345 Mulliken atomic charges: 1 1 C -0.436463 2 H 0.195979 3 H 0.198534 4 C 0.276142 5 H 0.135568 6 O -0.376086 7 C 0.252816 8 H 0.121669 9 O -0.368160 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041949 2 H 0.000000 3 H 0.000000 4 C 0.411710 5 H 0.000000 6 O -0.376086 7 C 0.374486 8 H 0.000000 9 O -0.368160 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.227215 2 H 0.033671 3 H 0.023822 4 C 0.716199 5 H -0.049789 6 O -0.586210 7 C 0.760920 8 H -0.093947 9 O -0.577451 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.169722 2 H 0.000000 3 H 0.000000 4 C 0.666410 5 H 0.000000 6 O -0.586210 7 C 0.666973 8 H 0.000000 9 O -0.577451 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 445.2055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2724 Y= 2.5712 Z= 1.0335 Tot= 3.0493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8395 YY= -27.9786 ZZ= -26.9711 XY= -2.9723 XZ= 1.6257 YZ= -0.3050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2431 YY= 2.6178 ZZ= 3.6253 XY= -2.9723 XZ= 1.6257 YZ= -0.3050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3768 YYY= -1.0797 ZZZ= -0.5354 XYY= 2.2315 XXY= 7.0926 XXZ= 2.7613 XZZ= 0.2831 YZZ= -0.5048 YYZ= 0.1527 XYZ= -0.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.3245 YYYY= -104.7213 ZZZZ= -38.9979 XXXY= -4.2647 XXXZ= 4.3934 YYYX= 1.2026 YYYZ= -0.0077 ZZZX= -1.3048 ZZZY= 1.0237 XXYY= -84.2259 XXZZ= -68.9756 YYZZ= -21.8470 XXYZ= -0.9116 YYXZ= -0.4156 ZZXY= 1.0353 N-N= 1.563383662319D+02 E-N=-9.376031801891D+02 KE= 2.647560323200D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17169 29.02896 2 (A)--O -19.16210 29.02911 3 (A)--O -10.30286 15.88356 4 (A)--O -10.29144 15.88354 5 (A)--O -10.22292 15.88150 6 (A)--O -1.06876 2.66611 7 (A)--O -1.05722 2.69836 8 (A)--O -0.79350 1.54909 9 (A)--O -0.63755 1.62848 10 (A)--O -0.57266 1.51252 11 (A)--O -0.50149 1.51796 12 (A)--O -0.49250 1.34731 13 (A)--O -0.46710 1.75903 14 (A)--O -0.43605 2.16570 15 (A)--O -0.42958 1.78564 16 (A)--O -0.39435 1.83994 17 (A)--O -0.37539 1.77626 18 (A)--O -0.28563 2.18840 19 (A)--O -0.25737 2.23657 20 (A)--V -0.04270 1.91932 21 (A)--V -0.03508 1.88606 22 (A)--V 0.09550 0.98594 23 (A)--V 0.11383 1.14306 24 (A)--V 0.13168 1.32124 25 (A)--V 0.14409 1.12428 26 (A)--V 0.22104 1.55411 27 (A)--V 0.23144 1.66670 28 (A)--V 0.28908 1.79869 29 (A)--V 0.31577 1.76090 30 (A)--V 0.50569 2.09707 31 (A)--V 0.53645 2.05949 32 (A)--V 0.55564 2.18564 33 (A)--V 0.57172 1.98375 34 (A)--V 0.60654 2.18380 35 (A)--V 0.64249 2.31228 36 (A)--V 0.65948 3.31389 37 (A)--V 0.67625 3.16942 38 (A)--V 0.74599 2.28846 39 (A)--V 0.80012 2.43771 40 (A)--V 0.81821 2.56455 41 (A)--V 0.82992 2.68942 42 (A)--V 0.84129 2.61363 43 (A)--V 0.86604 2.43187 44 (A)--V 0.89791 2.38384 45 (A)--V 0.91022 2.61153 46 (A)--V 0.94366 2.93339 47 (A)--V 1.00226 2.73638 48 (A)--V 1.01748 2.97821 49 (A)--V 1.07232 3.13946 50 (A)--V 1.09329 3.13895 51 (A)--V 1.33886 2.34064 52 (A)--V 1.37299 2.61404 53 (A)--V 1.45860 2.65482 54 (A)--V 1.48239 2.74860 55 (A)--V 1.52140 2.76517 56 (A)--V 1.53967 2.82736 57 (A)--V 1.66005 2.85990 58 (A)--V 1.70851 3.01120 59 (A)--V 1.75567 3.03209 60 (A)--V 1.77110 3.12121 61 (A)--V 1.79974 3.12148 62 (A)--V 1.82280 3.00260 63 (A)--V 1.85387 3.18308 64 (A)--V 1.97863 3.23747 65 (A)--V 2.02300 3.34765 66 (A)--V 2.04106 3.52010 67 (A)--V 2.13055 3.54306 68 (A)--V 2.22334 3.75889 69 (A)--V 2.30351 4.03417 70 (A)--V 2.36724 3.98834 71 (A)--V 2.42138 4.15782 72 (A)--V 2.53548 3.94063 73 (A)--V 2.58721 3.87652 74 (A)--V 2.60028 4.17250 75 (A)--V 2.81068 4.38251 76 (A)--V 2.89374 4.60043 77 (A)--V 2.92338 5.03560 78 (A)--V 2.96074 4.96161 79 (A)--V 3.79768 10.44303 80 (A)--V 3.83891 10.42941 81 (A)--V 4.04513 10.17396 82 (A)--V 4.16594 10.25772 83 (A)--V 4.43361 10.28259 Total kinetic energy from orbitals= 2.647560323200D+02 Exact polarizability: 41.509 -0.585 36.828 -2.023 -2.317 25.258 Approx polarizability: 58.194 3.365 57.667 -7.043 -2.623 37.407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010588 0.000009673 0.000024134 2 1 -0.000004221 -0.000001336 -0.000002838 3 1 -0.000001926 -0.000004147 -0.000005674 4 6 -0.000002724 -0.000018651 -0.000009926 5 1 0.000004375 0.000003900 0.000000880 6 8 -0.000002941 0.000005272 0.000000073 7 6 0.000008036 0.000014703 0.000001389 8 1 -0.000007023 0.000001484 -0.000006429 9 8 -0.000004165 -0.000010898 -0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024134 RMS 0.000008407 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000011( 1) 0.000010( 10) 0.000024( 19) 2 H -0.000004( 2) -0.000001( 11) -0.000003( 20) 3 H -0.000002( 3) -0.000004( 12) -0.000006( 21) 4 C -0.000003( 4) -0.000019( 13) -0.000010( 22) 5 H 0.000004( 5) 0.000004( 14) 0.000001( 23) 6 O -0.000003( 6) 0.000005( 15) 0.000000( 24) 7 C 0.000008( 7) 0.000015( 16) 0.000001( 25) 8 H -0.000007( 8) 0.000001( 17) -0.000006( 26) 9 O -0.000004( 9) -0.000011( 18) -0.000002( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000024134 RMS 0.000008407 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 156.3383662319 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 156.3383662319 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) = -267.140616666 A.U. after 10 cycles Convg = 0.3543D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Inv2: IOpt= 1 Iter= 1 AM= 5.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 34.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16800 -19.16534 -10.29924 -10.29430 -10.22281 Alpha occ. eigenvalues -- -1.06579 -1.05989 -0.79320 -0.63675 -0.57284 Alpha occ. eigenvalues -- -0.49981 -0.49279 -0.46594 -0.43830 -0.42847 Alpha occ. eigenvalues -- -0.39448 -0.37546 -0.28453 -0.25800 Alpha virt. eigenvalues -- -0.04127 -0.03574 0.09626 0.11486 0.13241 Alpha virt. eigenvalues -- 0.14526 0.22100 0.23174 0.28890 0.31698 Alpha virt. eigenvalues -- 0.50611 0.53772 0.55589 0.57238 0.60656 Alpha virt. eigenvalues -- 0.64047 0.66298 0.67387 0.74579 0.80033 Alpha virt. eigenvalues -- 0.81957 0.82765 0.84415 0.86821 0.89742 Alpha virt. eigenvalues -- 0.91008 0.94351 1.00498 1.01624 1.06767 Alpha virt. eigenvalues -- 1.09590 1.33823 1.37321 1.46178 1.48153 Alpha virt. eigenvalues -- 1.52189 1.53828 1.66054 1.70915 1.75744 Alpha virt. eigenvalues -- 1.77026 1.79993 1.82181 1.85304 1.97967 Alpha virt. eigenvalues -- 2.02473 2.03971 2.13082 2.22305 2.30442 Alpha virt. eigenvalues -- 2.36695 2.42155 2.53637 2.58661 2.60081 Alpha virt. eigenvalues -- 2.81080 2.89362 2.92378 2.96039 3.79677 Alpha virt. eigenvalues -- 3.83958 4.04607 4.16608 4.43368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.703748 0.329181 0.328701 0.251602 -0.115330 -0.070508 2 H 0.329181 0.528685 -0.020705 -0.019001 0.003165 0.000372 3 H 0.328701 -0.020705 0.518929 -0.021627 0.005448 0.006185 4 C 0.251602 -0.019001 -0.021627 4.588059 0.354209 0.567347 5 H -0.115330 0.003165 0.005448 0.354209 0.661227 -0.055006 6 O -0.070508 0.000372 0.006185 0.567347 -0.055006 7.934997 7 C 0.217610 -0.020570 -0.016462 -0.012494 0.004783 0.001279 8 H -0.116793 0.002198 0.002092 0.004900 -0.000045 -0.000064 9 O -0.091569 0.000884 0.001249 0.011714 0.004568 0.000059 7 8 9 1 C 0.217610 -0.116793 -0.091569 2 H -0.020570 0.002198 0.000884 3 H -0.016462 0.002092 0.001249 4 C -0.012494 0.004900 0.011714 5 H 0.004783 -0.000045 0.004568 6 O 0.001279 -0.000064 0.000059 7 C 4.632856 0.354852 0.585184 8 H 0.354852 0.677747 -0.054083 9 O 0.585184 -0.054083 7.907098 Mulliken atomic charges: 1 1 C -0.436643 2 H 0.195791 3 H 0.196190 4 C 0.275291 5 H 0.136980 6 O -0.384661 7 C 0.252962 8 H 0.129195 9 O -0.365105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044663 2 H 0.000000 3 H 0.000000 4 C 0.412271 5 H 0.000000 6 O -0.384661 7 C 0.382157 8 H 0.000000 9 O -0.365105 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.227583 2 H 0.033501 3 H 0.021434 4 C 0.719641 5 H -0.048793 6 O -0.598162 7 C 0.756821 8 H -0.085607 9 O -0.571251 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.172648 2 H 0.000000 3 H 0.000000 4 C 0.670847 5 H 0.000000 6 O -0.598162 7 C 0.671213 8 H 0.000000 9 O -0.571251 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 445.1918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4716 Y= 2.5739 Z= 1.0432 Tot= 3.1431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8543 YY= -27.9461 ZZ= -26.9704 XY= -3.0032 XZ= 1.6620 YZ= -0.3113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2640 YY= 2.6442 ZZ= 3.6199 XY= -3.0032 XZ= 1.6620 YZ= -0.3113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.6493 YYY= -1.0613 ZZZ= -0.5153 XYY= 2.0058 XXY= 7.2304 XXZ= 2.7703 XZZ= 0.1905 YZZ= -0.5132 YYZ= 0.1570 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.4140 YYYY= -104.6103 ZZZZ= -38.9908 XXXY= -4.3912 XXXZ= 4.6623 YYYX= 1.0431 YYYZ= -0.0161 ZZZX= -1.2605 ZZZY= 1.0121 XXYY= -83.9866 XXZZ= -68.9802 YYZZ= -21.8390 XXYZ= -0.9703 YYXZ= -0.3742 ZZXY= 1.0121 N-N= 1.563383662319D+02 E-N=-9.376141740066D+02 KE= 2.647569909141D+02 Exact polarizability: 41.405 -0.545 36.781 -2.042 -2.305 25.253 Approx polarizability: 57.961 3.409 57.608 -7.018 -2.606 37.383 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000968064 -0.000200833 0.000180983 2 1 -0.000069500 -0.000093805 0.000045595 3 1 -0.000022698 -0.000069825 -0.000013758 4 6 -0.001934540 0.000753737 0.000432468 5 1 -0.000023182 -0.000030878 -0.000083678 6 8 0.001732422 -0.000212784 -0.000448663 7 6 -0.002151186 -0.000272776 -0.000296798 8 1 0.000355303 -0.000263253 0.000104798 9 8 0.001145317 0.000390417 0.000079054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151186 RMS 0.000751604 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 156.3383662319 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 156.3383662319 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) = -267.138724730 A.U. after 10 cycles Convg = 0.3659D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 34.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17538 -19.15889 -10.30648 -10.28857 -10.22306 Alpha occ. eigenvalues -- -1.07235 -1.05396 -0.79384 -0.63853 -0.57240 Alpha occ. eigenvalues -- -0.50344 -0.49224 -0.46853 -0.43406 -0.43004 Alpha occ. eigenvalues -- -0.39501 -0.37440 -0.28744 -0.25603 Alpha virt. eigenvalues -- -0.04565 -0.03292 0.09430 0.11222 0.13135 Alpha virt. eigenvalues -- 0.14339 0.22094 0.23112 0.28919 0.31485 Alpha virt. eigenvalues -- 0.50477 0.53555 0.55535 0.57108 0.60647 Alpha virt. eigenvalues -- 0.64442 0.65605 0.67868 0.74617 0.79967 Alpha virt. eigenvalues -- 0.81616 0.83156 0.83926 0.86421 0.89839 Alpha virt. eigenvalues -- 0.91067 0.94362 0.99960 1.01882 1.07678 Alpha virt. eigenvalues -- 1.09105 1.33946 1.37272 1.45536 1.48290 Alpha virt. eigenvalues -- 1.52093 1.54143 1.65954 1.70777 1.75371 Alpha virt. eigenvalues -- 1.77172 1.79981 1.82394 1.85476 1.97756 Alpha virt. eigenvalues -- 2.02109 2.04258 2.13033 2.22361 2.30258 Alpha virt. eigenvalues -- 2.36753 2.42124 2.53424 2.58772 2.60020 Alpha virt. eigenvalues -- 2.81039 2.89375 2.92256 2.96180 3.79775 Alpha virt. eigenvalues -- 3.83906 4.04408 4.16588 4.43355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.703737 0.329324 0.327997 0.244375 -0.119495 -0.070717 2 H 0.329324 0.528023 -0.020022 -0.018653 0.003301 0.000293 3 H 0.327997 -0.020022 0.512772 -0.019967 0.005448 0.006455 4 C 0.244375 -0.018653 -0.019967 4.589879 0.354408 0.570287 5 H -0.119495 0.003301 0.005448 0.354408 0.667487 -0.054389 6 O -0.070717 0.000293 0.006455 0.570287 -0.054389 7.914249 7 C 0.228240 -0.021674 -0.016825 -0.013254 0.004869 0.001316 8 H -0.116420 0.002285 0.001971 0.004817 -0.000081 -0.000066 9 O -0.090783 0.000935 0.001286 0.011151 0.004296 0.000058 7 8 9 1 C 0.228240 -0.116420 -0.090783 2 H -0.021674 0.002285 0.000935 3 H -0.016825 0.001971 0.001286 4 C -0.013254 0.004817 0.011151 5 H 0.004869 -0.000081 0.004296 6 O 0.001316 -0.000066 0.000058 7 C 4.632920 0.347062 0.584680 8 H 0.347062 0.702403 -0.056051 9 O 0.584680 -0.056051 7.915625 Mulliken atomic charges: 1 1 C -0.436258 2 H 0.196190 3 H 0.200885 4 C 0.276958 5 H 0.134159 6 O -0.367486 7 C 0.252666 8 H 0.114081 9 O -0.371195 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039183 2 H 0.000000 3 H 0.000000 4 C 0.411117 5 H 0.000000 6 O -0.367486 7 C 0.366747 8 H 0.000000 9 O -0.371195 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.227142 2 H 0.033960 3 H 0.026247 4 C 0.712833 5 H -0.050762 6 O -0.574312 7 C 0.765185 8 H -0.102379 9 O -0.583630 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.166935 2 H 0.000000 3 H 0.000000 4 C 0.662071 5 H 0.000000 6 O -0.574312 7 C 0.662806 8 H 0.000000 9 O -0.583630 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 445.2204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0728 Y= 2.5683 Z= 1.0238 Tot= 2.9657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8258 YY= -28.0114 ZZ= -26.9721 XY= -2.9407 XZ= 1.5892 YZ= -0.2985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2227 YY= 2.5917 ZZ= 3.6311 XY= -2.9407 XZ= 1.5892 YZ= -0.2985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0999 YYY= -1.0989 ZZZ= -0.5552 XYY= 2.4585 XXY= 6.9522 XXZ= 2.7527 XZZ= 0.3762 YZZ= -0.4965 YYZ= 0.1488 XYZ= -0.0219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2497 YYYY= -104.8344 ZZZZ= -39.0056 XXXY= -4.1316 XXXZ= 4.1227 YYYX= 1.3649 YYYZ= 0.0015 ZZZX= -1.3496 ZZZY= 1.0358 XXYY= -84.4694 XXZZ= -68.9727 YYZZ= -21.8553 XXYZ= -0.8520 YYXZ= -0.4576 ZZXY= 1.0589 N-N= 1.563383662319D+02 E-N=-9.375920340122D+02 KE= 2.647550703788D+02 Exact polarizability: 41.629 -0.627 36.877 -2.002 -2.329 25.262 Approx polarizability: 58.458 3.318 57.734 -7.066 -2.640 37.433 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000963122 0.000254118 -0.000160981 2 1 0.000066827 0.000084247 -0.000039320 3 1 0.000032929 0.000061996 0.000005391 4 6 0.001950737 -0.000780536 -0.000430077 5 1 0.000014926 0.000039668 0.000078522 6 8 -0.001702654 0.000210507 0.000441521 7 6 0.002128365 0.000275453 0.000287374 8 1 -0.000388507 0.000260266 -0.000110316 9 8 -0.001139501 -0.000405719 -0.000072115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128365 RMS 0.000749555 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 156.3383662319 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 156.3383662319 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) = -267.137750755 A.U. after 10 cycles Convg = 0.2457D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Inv2: IOpt= 1 Iter= 1 AM= 6.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 34.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17218 -19.16183 -10.30370 -10.29108 -10.22501 Alpha occ. eigenvalues -- -1.06900 -1.05692 -0.79511 -0.63829 -0.57323 Alpha occ. eigenvalues -- -0.50245 -0.49359 -0.46754 -0.43614 -0.43010 Alpha occ. eigenvalues -- -0.39439 -0.37588 -0.28582 -0.25738 Alpha virt. eigenvalues -- -0.04334 -0.03523 0.09167 0.11164 0.13226 Alpha virt. eigenvalues -- 0.14058 0.22055 0.23040 0.28867 0.31517 Alpha virt. eigenvalues -- 0.50514 0.53523 0.55416 0.57010 0.60542 Alpha virt. eigenvalues -- 0.64275 0.65907 0.67596 0.74512 0.79837 Alpha virt. eigenvalues -- 0.81735 0.82984 0.84027 0.86615 0.89616 Alpha virt. eigenvalues -- 0.90995 0.94313 1.00240 1.01787 1.07280 Alpha virt. eigenvalues -- 1.09429 1.33769 1.37246 1.45811 1.48225 Alpha virt. eigenvalues -- 1.52129 1.53974 1.65959 1.70824 1.75525 Alpha virt. eigenvalues -- 1.77094 1.79934 1.82269 1.85334 1.97810 Alpha virt. eigenvalues -- 2.02233 2.04059 2.12997 2.22232 2.30295 Alpha virt. eigenvalues -- 2.36626 2.42073 2.53520 2.58715 2.59972 Alpha virt. eigenvalues -- 2.81034 2.89365 2.92384 2.96083 3.79812 Alpha virt. eigenvalues -- 3.83929 4.04406 4.16568 4.43210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.716183 0.327563 0.326118 0.244046 -0.117057 -0.070843 2 H 0.327563 0.536324 -0.021273 -0.018521 0.003239 0.000343 3 H 0.326118 -0.021273 0.523908 -0.020275 0.005456 0.006579 4 C 0.244046 -0.018521 -0.020275 4.588633 0.357367 0.568653 5 H -0.117057 0.003239 0.005456 0.357367 0.653290 -0.053940 6 O -0.070843 0.000343 0.006579 0.568653 -0.053940 7.923875 7 C 0.219940 -0.021233 -0.016593 -0.012559 0.004860 0.001281 8 H -0.119540 0.002433 0.002180 0.004896 -0.000061 -0.000066 9 O -0.091296 0.000902 0.001263 0.011544 0.004281 0.000059 7 8 9 1 C 0.219940 -0.119540 -0.091296 2 H -0.021233 0.002433 0.000902 3 H -0.016593 0.002180 0.001263 4 C -0.012559 0.004896 0.011544 5 H 0.004860 -0.000061 0.004281 6 O 0.001281 -0.000066 0.000059 7 C 4.634133 0.348482 0.587013 8 H 0.348482 0.702222 -0.055259 9 O 0.587013 -0.055259 7.901465 Mulliken atomic charges: 1 1 C -0.435113 2 H 0.190222 3 H 0.192638 4 C 0.276215 5 H 0.142565 6 O -0.375941 7 C 0.254675 8 H 0.114712 9 O -0.359973 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052253 2 H 0.000000 3 H 0.000000 4 C 0.418780 5 H 0.000000 6 O -0.375941 7 C 0.369387 8 H 0.000000 9 O -0.359973 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.221975 2 H 0.027640 3 H 0.018176 4 C 0.712859 5 H -0.043294 6 O -0.584152 7 C 0.759046 8 H -0.100507 9 O -0.567795 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.176158 2 H 0.000000 3 H 0.000000 4 C 0.669566 5 H 0.000000 6 O -0.584152 7 C 0.658540 8 H 0.000000 9 O -0.567795 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 445.2592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2695 Y= 2.3941 Z= 1.0446 Tot= 2.9043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8230 YY= -28.0500 ZZ= -26.9884 XY= -2.8957 XZ= 1.6281 YZ= -0.3262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2025 YY= 2.5704 ZZ= 3.6321 XY= -2.8957 XZ= 1.6281 YZ= -0.3262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.2874 YYY= -1.6123 ZZZ= -0.5150 XYY= 2.2809 XXY= 6.6841 XXZ= 2.7867 XZZ= 0.3031 YZZ= -0.6622 YYZ= 0.1906 XYZ= -0.0389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.4045 YYYY= -105.1835 ZZZZ= -39.0512 XXXY= -3.7772 XXXZ= 4.3375 YYYX= 1.4059 YYYZ= -0.0785 ZZZX= -1.2876 ZZZY= 0.9443 XXYY= -84.2944 XXZZ= -68.9832 YYZZ= -21.9404 XXYZ= -0.8635 YYXZ= -0.3982 ZZXY= 1.0429 N-N= 1.563383662319D+02 E-N=-9.375805959813D+02 KE= 2.647554377476D+02 Exact polarizability: 41.552 -0.633 36.897 -2.012 -2.296 25.290 Approx polarizability: 58.229 3.299 57.867 -7.021 -2.598 37.445 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019959 0.000506793 -0.000016910 2 1 -0.000026487 -0.000120217 0.000123714 3 1 0.000031990 -0.000073273 -0.000154235 4 6 0.000445187 -0.001310019 0.000409243 5 1 0.000037604 0.000216154 -0.000227200 6 8 -0.000207880 0.000790024 -0.000062113 7 6 -0.000282907 -0.001804940 0.000017400 8 1 -0.000254404 0.000231053 -0.000067258 9 8 0.000276856 0.001564424 -0.000022641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804940 RMS 0.000582342 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 156.3383662319 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 156.3383662319 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) = -267.141573918 A.U. after 10 cycles Convg = 0.2458D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 34.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17121 -19.16240 -10.30202 -10.29181 -10.22086 Alpha occ. eigenvalues -- -1.06854 -1.05754 -0.79192 -0.63684 -0.57212 Alpha occ. eigenvalues -- -0.50056 -0.49148 -0.46665 -0.43599 -0.42901 Alpha occ. eigenvalues -- -0.39435 -0.37488 -0.28546 -0.25736 Alpha virt. eigenvalues -- -0.04212 -0.03489 0.09931 0.11532 0.13161 Alpha virt. eigenvalues -- 0.14767 0.22157 0.23248 0.28951 0.31637 Alpha virt. eigenvalues -- 0.50620 0.53758 0.55713 0.57338 0.60766 Alpha virt. eigenvalues -- 0.64221 0.65988 0.67656 0.74681 0.80170 Alpha virt. eigenvalues -- 0.81868 0.83041 0.84218 0.86614 0.89938 Alpha virt. eigenvalues -- 0.91074 0.94427 1.00213 1.01709 1.07183 Alpha virt. eigenvalues -- 1.09227 1.34002 1.37351 1.45908 1.48252 Alpha virt. eigenvalues -- 1.52149 1.53959 1.66050 1.70878 1.75607 Alpha virt. eigenvalues -- 1.77126 1.80012 1.82290 1.85438 1.97916 Alpha virt. eigenvalues -- 2.02365 2.04153 2.13113 2.22434 2.30406 Alpha virt. eigenvalues -- 2.36820 2.42202 2.53574 2.58726 2.60085 Alpha virt. eigenvalues -- 2.81101 2.89382 2.92291 2.96066 3.79723 Alpha virt. eigenvalues -- 3.83852 4.04618 4.16618 4.43512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.691180 0.330863 0.330489 0.251960 -0.117727 -0.070399 2 H 0.330863 0.520501 -0.019460 -0.019129 0.003228 0.000324 3 H 0.330489 -0.019460 0.507914 -0.021298 0.005439 0.006067 4 C 0.251960 -0.019129 -0.021298 4.589246 0.351082 0.569103 5 H -0.117727 0.003228 0.005439 0.351082 0.675636 -0.055474 6 O -0.070399 0.000324 0.006067 0.569103 -0.055474 7.925278 7 C 0.226197 -0.021013 -0.016706 -0.013201 0.004782 0.001314 8 H -0.113765 0.002056 0.001890 0.004826 -0.000065 -0.000065 9 O -0.091041 0.000917 0.001271 0.011318 0.004579 0.000058 7 8 9 1 C 0.226197 -0.113765 -0.091041 2 H -0.021013 0.002056 0.000917 3 H -0.016706 0.001890 0.001271 4 C -0.013201 0.004826 0.011318 5 H 0.004782 -0.000065 0.004579 6 O 0.001314 -0.000065 0.000058 7 C 4.631341 0.353507 0.582792 8 H 0.353507 0.677884 -0.054839 9 O 0.582792 -0.054839 7.921260 Mulliken atomic charges: 1 1 C -0.437757 2 H 0.201714 3 H 0.204395 4 C 0.276093 5 H 0.128519 6 O -0.376207 7 C 0.250986 8 H 0.128570 9 O -0.376314 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031648 2 H 0.000000 3 H 0.000000 4 C 0.404612 5 H 0.000000 6 O -0.376207 7 C 0.379557 8 H 0.000000 9 O -0.376314 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.232446 2 H 0.039695 3 H 0.029464 4 C 0.719607 5 H -0.056344 6 O -0.588270 7 C 0.762805 8 H -0.087430 9 O -0.587083 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.163287 2 H 0.000000 3 H 0.000000 4 C 0.663263 5 H 0.000000 6 O -0.588270 7 C 0.675376 8 H 0.000000 9 O -0.587083 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 445.1536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2751 Y= 2.7479 Z= 1.0223 Tot= 3.1972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8561 YY= -27.9087 ZZ= -26.9546 XY= -3.0481 XZ= 1.6231 YZ= -0.2834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2830 YY= 2.6644 ZZ= 3.6186 XY= -3.0481 XZ= 1.6231 YZ= -0.2834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.4634 YYY= -0.5490 ZZZ= -0.5564 XYY= 2.1829 XXY= 7.4990 XXZ= 2.7358 XZZ= 0.2632 YZZ= -0.3478 YYZ= 0.1146 XYZ= 0.0202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2480 YYYY= -104.2687 ZZZZ= -38.9475 XXXY= -4.7471 XXXZ= 4.4478 YYYX= 1.0021 YYYZ= 0.0648 ZZZX= -1.3227 ZZZY= 1.1040 XXYY= -84.1616 XXZZ= -68.9690 YYZZ= -21.7563 XXYZ= -0.9586 YYXZ= -0.4337 ZZXY= 1.0282 N-N= 1.563383662319D+02 E-N=-9.376254080589D+02 KE= 2.647565875806D+02 Exact polarizability: 41.470 -0.537 36.761 -2.035 -2.338 25.225 Approx polarizability: 58.166 3.428 57.475 -7.066 -2.650 37.373 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002319 -0.000464766 0.000034243 2 1 0.000026805 0.000125993 -0.000113955 3 1 -0.000022053 0.000076769 0.000142933 4 6 -0.000400419 0.001290366 -0.000426319 5 1 -0.000046173 -0.000227700 0.000230618 6 8 0.000193312 -0.000793584 0.000066514 7 6 0.000268373 0.001829331 -0.000026844 8 1 0.000239736 -0.000230700 0.000065477 9 8 -0.000261901 -0.001605709 0.000027333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829331 RMS 0.000585037 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 156.3383662319 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 156.3383662319 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) = -267.138873337 A.U. after 10 cycles Convg = 0.4900D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Inv2: IOpt= 1 Iter= 1 AM= 6.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 34.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17148 -19.16251 -10.30262 -10.29204 -10.22328 Alpha occ. eigenvalues -- -1.06857 -1.05751 -0.79381 -0.63779 -0.57310 Alpha occ. eigenvalues -- -0.50138 -0.49311 -0.46708 -0.43607 -0.42967 Alpha occ. eigenvalues -- -0.39427 -0.37564 -0.28563 -0.25755 Alpha virt. eigenvalues -- -0.04260 -0.03556 0.09519 0.11256 0.13006 Alpha virt. eigenvalues -- 0.14472 0.22031 0.23144 0.28868 0.31587 Alpha virt. eigenvalues -- 0.50550 0.53564 0.55578 0.57144 0.60609 Alpha virt. eigenvalues -- 0.64214 0.65968 0.67600 0.74565 0.79919 Alpha virt. eigenvalues -- 0.81772 0.83007 0.84110 0.86619 0.89797 Alpha virt. eigenvalues -- 0.91016 0.94360 1.00177 1.01771 1.07251 Alpha virt. eigenvalues -- 1.09349 1.33860 1.37286 1.45875 1.48219 Alpha virt. eigenvalues -- 1.52132 1.53943 1.65977 1.70842 1.75580 Alpha virt. eigenvalues -- 1.77079 1.79968 1.82277 1.85377 1.97859 Alpha virt. eigenvalues -- 2.02298 2.04073 2.13037 2.22307 2.30343 Alpha virt. eigenvalues -- 2.36690 2.42116 2.53551 2.58707 2.60016 Alpha virt. eigenvalues -- 2.81051 2.89369 2.92355 2.96078 3.79778 Alpha virt. eigenvalues -- 3.83896 4.04495 4.16562 4.43329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.706230 0.327304 0.330022 0.247930 -0.119028 -0.070591 2 H 0.327304 0.538735 -0.020407 -0.019384 0.003381 0.000363 3 H 0.330022 -0.020407 0.507017 -0.020407 0.005420 0.006183 4 C 0.247930 -0.019384 -0.020407 4.589560 0.352278 0.569796 5 H -0.119028 0.003381 0.005420 0.352278 0.673714 -0.055039 6 O -0.070591 0.000363 0.006183 0.569796 -0.055039 7.920201 7 C 0.222141 -0.021438 -0.016318 -0.012923 0.004983 0.001295 8 H -0.116550 0.002314 0.001957 0.004864 -0.000065 -0.000064 9 O -0.091139 0.000955 0.001216 0.011441 0.004469 0.000060 7 8 9 1 C 0.222141 -0.116550 -0.091139 2 H -0.021438 0.002314 0.000955 3 H -0.016318 0.001957 0.001216 4 C -0.012923 0.004864 0.011441 5 H 0.004983 -0.000065 0.004469 6 O 0.001295 -0.000064 0.000060 7 C 4.632348 0.351962 0.584838 8 H 0.351962 0.687103 -0.054866 9 O 0.584838 -0.054866 7.911190 Mulliken atomic charges: 1 1 C -0.436318 2 H 0.188178 3 H 0.205318 4 C 0.276846 5 H 0.129887 6 O -0.372203 7 C 0.253112 8 H 0.123344 9 O -0.368163 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042823 2 H 0.000000 3 H 0.000000 4 C 0.406733 5 H 0.000000 6 O -0.372203 7 C 0.376456 8 H 0.000000 9 O -0.368163 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.225838 2 H 0.027304 3 H 0.028506 4 C 0.716253 5 H -0.054788 6 O -0.582113 7 C 0.759747 8 H -0.092185 9 O -0.576885 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.170028 2 H 0.000000 3 H 0.000000 4 C 0.661464 5 H 0.000000 6 O -0.582113 7 C 0.667562 8 H 0.000000 9 O -0.576885 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 445.1916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2627 Y= 2.5822 Z= 0.9121 Tot= 3.0157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7702 YY= -27.9966 ZZ= -27.0038 XY= -2.9749 XZ= 1.6110 YZ= -0.3450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1800 YY= 2.5936 ZZ= 3.5864 XY= -2.9749 XZ= 1.6110 YZ= -0.3450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.2984 YYY= -1.0288 ZZZ= -0.7500 XYY= 2.2175 XXY= 7.1132 XXZ= 2.5431 XZZ= 0.2720 YZZ= -0.5008 YYZ= -0.0355 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7880 YYYY= -104.7882 ZZZZ= -39.1345 XXXY= -4.3655 XXXZ= 4.3495 YYYX= 1.2193 YYYZ= -0.1739 ZZZX= -1.3490 ZZZY= 0.9263 XXYY= -84.1627 XXZZ= -68.9304 YYZZ= -21.9339 XXYZ= -0.9028 YYXZ= -0.4317 ZZXY= 1.0538 N-N= 1.563383662319D+02 E-N=-9.375957112181D+02 KE= 2.647556165146D+02 Exact polarizability: 41.490 -0.573 36.849 -2.028 -2.284 25.297 Approx polarizability: 58.207 3.392 57.685 -7.082 -2.581 37.478 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115718 -0.000007694 -0.000156012 2 1 -0.000030802 0.000082193 0.000010975 3 1 -0.000007619 -0.000119938 -0.000041343 4 6 0.000501689 0.000410717 -0.000821511 5 1 -0.000088223 -0.000233020 0.000083480 6 8 -0.000337418 -0.000127526 0.000810556 7 6 -0.000321789 0.000069732 -0.000363237 8 1 0.000078676 -0.000074764 -0.000071722 9 8 0.000089768 0.000000300 0.000548813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821511 RMS 0.000309104 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. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 156.3383662319 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 156.3383662319 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) = -267.140410016 A.U. after 10 cycles Convg = 0.4738D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 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. Inv2: IOpt= 1 Iter= 1 AM= 7.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 34.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17190 -19.16172 -10.30310 -10.29084 -10.22258 Alpha occ. eigenvalues -- -1.06896 -1.05694 -0.79321 -0.63732 -0.57224 Alpha occ. eigenvalues -- -0.50162 -0.49190 -0.46713 -0.43605 -0.42949 Alpha occ. eigenvalues -- -0.39446 -0.37514 -0.28564 -0.25719 Alpha virt. eigenvalues -- -0.04281 -0.03459 0.09548 0.11518 0.13319 Alpha virt. eigenvalues -- 0.14373 0.22178 0.23145 0.28947 0.31566 Alpha virt. eigenvalues -- 0.50584 0.53723 0.55549 0.57202 0.60699 Alpha virt. eigenvalues -- 0.64283 0.65929 0.67650 0.74632 0.80100 Alpha virt. eigenvalues -- 0.81863 0.82976 0.84152 0.86589 0.89786 Alpha virt. eigenvalues -- 0.91032 0.94373 1.00275 1.01725 1.07212 Alpha virt. eigenvalues -- 1.09308 1.33912 1.37311 1.45845 1.48259 Alpha virt. eigenvalues -- 1.52146 1.53991 1.66032 1.70860 1.75553 Alpha virt. eigenvalues -- 1.77141 1.79978 1.82283 1.85396 1.97867 Alpha virt. eigenvalues -- 2.02301 2.04139 2.13073 2.22360 2.30359 Alpha virt. eigenvalues -- 2.36756 2.42158 2.53544 2.58735 2.60040 Alpha virt. eigenvalues -- 2.81084 2.89379 2.92321 2.96070 3.79757 Alpha virt. eigenvalues -- 3.83885 4.04529 4.16624 4.43393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.700888 0.331080 0.326612 0.248256 -0.115789 -0.070637 2 H 0.331080 0.518160 -0.020306 -0.018285 0.003090 0.000303 3 H 0.326612 -0.020306 0.524803 -0.021193 0.005474 0.006459 4 C 0.248256 -0.018285 -0.021193 4.588194 0.356241 0.567907 5 H -0.115789 0.003090 0.005474 0.356241 0.655136 -0.054361 6 O -0.070637 0.000303 0.006459 0.567907 -0.054361 7.928984 7 C 0.224005 -0.020810 -0.016990 -0.012849 0.004667 0.001300 8 H -0.116693 0.002169 0.002107 0.004857 -0.000061 -0.000066 9 O -0.091199 0.000866 0.001319 0.011427 0.004388 0.000057 7 8 9 1 C 0.224005 -0.116693 -0.091199 2 H -0.020810 0.002169 0.000866 3 H -0.016990 0.002107 0.001319 4 C -0.012849 0.004857 0.011427 5 H 0.004667 -0.000061 0.004388 6 O 0.001300 -0.000066 0.000057 7 C 4.633027 0.350171 0.584979 8 H 0.350171 0.692751 -0.055240 9 O 0.584979 -0.055240 7.911545 Mulliken atomic charges: 1 1 C -0.436523 2 H 0.203732 3 H 0.191714 4 C 0.275445 5 H 0.141216 6 O -0.379947 7 C 0.252500 8 H 0.120003 9 O -0.368142 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041076 2 H 0.000000 3 H 0.000000 4 C 0.416661 5 H 0.000000 6 O -0.379947 7 C 0.372504 8 H 0.000000 9 O -0.368142 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.228559 2 H 0.040006 3 H 0.019130 4 C 0.716190 5 H -0.044833 6 O -0.590307 7 C 0.762065 8 H -0.095681 9 O -0.578011 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.169423 2 H 0.000000 3 H 0.000000 4 C 0.671357 5 H 0.000000 6 O -0.590307 7 C 0.666384 8 H 0.000000 9 O -0.578011 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 445.2203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2822 Y= 2.5600 Z= 1.1547 Tot= 3.0872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9084 YY= -27.9614 ZZ= -26.9393 XY= -2.9698 XZ= 1.6404 YZ= -0.2650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3054 YY= 2.6416 ZZ= 3.6637 XY= -2.9698 XZ= 1.6404 YZ= -0.2650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.4548 YYY= -1.1317 ZZZ= -0.3217 XYY= 2.2451 XXY= 7.0717 XXZ= 2.9791 XZZ= 0.2942 YZZ= -0.5095 YYZ= 0.3404 XYZ= -0.0248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.8585 YYYY= -104.6595 ZZZZ= -38.8648 XXXY= -4.1641 XXXZ= 4.4370 YYYX= 1.1858 YYYZ= 0.1587 ZZZX= -1.2610 ZZZY= 1.1210 XXYY= -84.2893 XXZZ= -69.0215 YYZZ= -21.7626 XXYZ= -0.9203 YYXZ= -0.3996 ZZXY= 1.0168 N-N= 1.563383662319D+02 E-N=-9.376103932972D+02 KE= 2.647564025082D+02 Exact polarizability: 41.529 -0.596 36.807 -2.019 -2.349 25.219 Approx polarizability: 58.183 3.338 57.652 -7.005 -2.666 37.339 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124464 0.000047626 0.000170147 2 1 0.000030975 -0.000086113 0.000010366 3 1 0.000014945 0.000112838 0.000023096 4 6 -0.000464093 -0.000431968 0.000813707 5 1 0.000080868 0.000236434 -0.000075487 6 8 0.000325351 0.000126107 -0.000817592 7 6 0.000295154 -0.000048787 0.000350714 8 1 -0.000087886 0.000059000 0.000068546 9 8 -0.000070851 -0.000015138 -0.000543498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817592 RMS 0.000305515 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= 3 J= 1 Difference= 4.0305282090D-04 Isotropic polarizability= 34.53 Bohr**3. 1 2 3 1 0.415120D+02 2 -0.584606D+00 0.368281D+02 3 -0.202326D+01 -0.231694D+01 0.252572D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.4809061696D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 6.6204805527D-04 Max difference in off-diagonal hyperpolarizabilities= 9.5146910209D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.592871D+02 K= 2 block: 1 2 1 0.216625D+02 2 -0.254206D+02 0.361468D+02 K= 3 block: 1 2 3 1 -0.104370D+02 2 0.620288D+01 0.110168D+02 3 -0.238458D+01 0.171845D+02 0.206593D+02 Full mass-weighted force constant matrix: Low frequencies --- -6.1562 -0.0015 -0.0008 -0.0006 3.3576 7.3012 Low frequencies --- 27.8181 95.9922 232.1076 Diagonal vibrational polarizability: 10.5619880 146.1185039 266.9703584 Diagonal vibrational hyperpolarizability: -76.4616743 -367.8662090 2962.4096128 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 -- 27.5812 95.9917 232.1074 Red. masses -- 3.4032 2.0883 3.9694 Frc consts -- 0.0015 0.0113 0.1260 IR Inten -- 11.5258 0.6364 11.4875 Raman Activ -- 2.9873 2.2687 1.2360 Depolar (P) -- 0.7490 0.6900 0.4694 Depolar (U) -- 0.8565 0.8166 0.6389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.03 0.00 0.02 0.15 0.03 -0.16 0.00 2 1 -0.02 0.26 -0.09 -0.22 -0.22 0.31 -0.02 -0.02 -0.09 3 1 -0.04 -0.06 -0.12 0.11 0.22 0.36 0.01 -0.24 -0.08 4 6 0.00 0.12 0.19 0.01 0.02 0.07 0.22 0.05 0.17 5 1 0.15 0.41 0.63 0.09 0.05 0.13 0.55 0.23 0.56 6 8 -0.15 -0.15 -0.12 -0.07 -0.02 -0.10 0.10 0.07 -0.09 7 6 0.01 0.00 0.09 0.06 -0.02 -0.19 -0.03 -0.04 0.01 8 1 -0.09 -0.04 0.36 0.14 -0.06 -0.70 0.13 0.13 0.06 9 8 0.15 -0.05 -0.15 0.01 0.00 0.08 -0.30 0.04 -0.07 4 5 6 A A A Frequencies -- 462.3167 640.9846 699.1306 Red. masses -- 3.1272 2.0361 2.4707 Frc consts -- 0.3938 0.4929 0.7115 IR Inten -- 11.9899 4.9801 5.7795 Raman Activ -- 3.2133 3.1435 4.7135 Depolar (P) -- 0.3913 0.7487 0.5027 Depolar (U) -- 0.5625 0.8563 0.6691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.15 0.00 0.09 0.13 0.11 0.15 -0.03 -0.13 2 1 -0.23 -0.26 0.28 0.16 0.55 -0.19 -0.16 -0.45 0.16 3 1 -0.26 0.58 0.28 -0.09 -0.23 -0.26 0.24 0.33 0.21 4 6 0.08 0.18 -0.11 -0.02 0.07 0.00 -0.10 0.07 -0.01 5 1 -0.13 0.30 -0.04 -0.27 -0.17 -0.42 -0.18 0.17 0.09 6 8 0.17 -0.19 0.04 -0.02 -0.01 -0.01 -0.11 0.05 0.03 7 6 -0.08 -0.06 0.01 0.11 -0.11 0.05 0.20 -0.09 0.00 8 1 -0.12 -0.06 0.14 0.24 -0.07 -0.31 0.24 0.07 0.53 9 8 -0.09 -0.05 0.00 -0.12 -0.06 -0.03 -0.08 -0.02 0.01 7 8 9 A A A Frequencies -- 860.8526 922.5498 1067.7809 Red. masses -- 1.4614 1.9503 2.7556 Frc consts -- 0.6381 0.9780 1.8511 IR Inten -- 5.1561 9.1597 50.8690 Raman Activ -- 12.3051 6.6700 1.9252 Depolar (P) -- 0.6301 0.4384 0.5628 Depolar (U) -- 0.7731 0.6096 0.7203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.01 0.18 0.11 -0.01 -0.08 0.22 0.02 2 1 0.44 -0.18 0.08 0.64 -0.12 0.15 -0.20 0.26 -0.01 3 1 -0.40 0.00 -0.06 0.47 0.08 0.07 -0.25 0.20 -0.07 4 6 -0.06 0.04 -0.10 -0.03 -0.05 -0.02 -0.02 -0.26 -0.08 5 1 0.07 0.34 0.35 0.08 0.13 0.26 0.45 0.10 0.60 6 8 -0.01 0.00 0.04 -0.02 0.03 0.01 0.02 0.04 0.02 7 6 0.06 0.00 0.10 -0.17 0.00 0.00 0.13 -0.04 -0.03 8 1 0.23 0.02 -0.51 -0.30 -0.18 -0.17 0.03 -0.08 0.20 9 8 0.01 0.02 -0.03 -0.03 -0.07 -0.01 -0.05 -0.01 0.01 10 11 12 A A A Frequencies -- 1098.5058 1226.2225 1324.8069 Red. masses -- 2.2380 1.2687 1.8038 Frc consts -- 1.5912 1.1239 1.8652 IR Inten -- 17.0157 5.2322 31.0660 Raman Activ -- 3.0708 2.8121 3.2405 Depolar (P) -- 0.4637 0.7433 0.5765 Depolar (U) -- 0.6336 0.8528 0.7314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.18 -0.01 0.01 0.00 0.22 -0.05 0.05 2 1 0.18 0.24 -0.05 0.63 -0.12 0.09 -0.57 0.13 -0.08 3 1 0.23 -0.48 -0.08 -0.61 0.18 -0.08 -0.66 0.10 -0.15 4 6 -0.08 0.09 -0.15 0.05 -0.01 0.08 -0.01 -0.04 -0.03 5 1 0.11 0.31 0.21 -0.15 -0.12 -0.12 -0.22 0.18 0.16 6 8 0.03 -0.02 0.03 -0.02 0.01 -0.01 -0.01 0.02 0.00 7 6 0.01 -0.01 -0.18 0.02 0.00 -0.11 -0.11 0.02 -0.02 8 1 -0.09 0.07 0.58 -0.09 0.00 0.32 -0.01 0.13 -0.01 9 8 0.00 0.00 0.04 0.00 0.00 0.02 0.03 0.00 0.01 13 14 15 A A A Frequencies -- 1431.9281 1439.0753 1454.9121 Red. masses -- 1.1639 1.1538 1.1635 Frc consts -- 1.4061 1.4078 1.4510 IR Inten -- 14.2123 8.8502 18.4670 Raman Activ -- 14.6417 11.9142 5.8229 Depolar (P) -- 0.7166 0.6116 0.7339 Depolar (U) -- 0.8349 0.7590 0.8465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.05 0.04 0.00 0.03 -0.08 0.00 2 1 -0.10 -0.12 0.08 -0.15 -0.36 0.24 0.07 0.41 -0.32 3 1 0.02 -0.19 -0.11 -0.18 -0.28 -0.34 -0.07 0.43 0.37 4 6 0.01 -0.02 0.01 -0.02 0.06 -0.02 -0.01 0.03 -0.02 5 1 -0.47 0.20 0.09 0.61 -0.27 -0.17 0.37 -0.12 -0.07 6 8 0.03 0.02 -0.02 -0.04 -0.02 0.03 -0.03 -0.01 0.02 7 6 0.07 -0.01 0.02 0.01 -0.01 0.00 0.03 0.00 0.00 8 1 -0.52 -0.60 -0.05 -0.19 -0.20 -0.02 -0.32 -0.36 -0.03 9 8 -0.02 0.06 -0.01 0.00 0.03 0.00 -0.01 0.03 0.00 16 17 18 A A A Frequencies -- 1828.4663 1841.1976 2921.2153 Red. masses -- 9.7167 9.4938 1.0851 Frc consts -- 19.1400 18.9623 5.4558 IR Inten -- 182.8600 112.2077 129.7453 Raman Activ -- 7.1659 8.3770 146.8445 Depolar (P) -- 0.7480 0.3165 0.3486 Depolar (U) -- 0.8558 0.4809 0.5170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 -0.04 0.03 0.01 0.00 0.00 0.00 2 1 -0.19 -0.06 0.03 0.03 0.06 -0.03 -0.01 0.03 0.05 3 1 -0.04 -0.15 -0.09 0.25 -0.07 0.03 0.00 0.02 -0.04 4 6 0.32 0.01 -0.15 0.54 -0.04 -0.25 0.00 0.00 0.00 5 1 -0.08 0.21 -0.11 -0.25 0.33 -0.07 0.00 0.00 0.00 6 8 -0.21 -0.01 0.11 -0.36 0.00 0.18 0.00 0.00 0.00 7 6 0.19 0.57 -0.01 -0.13 -0.32 0.01 -0.06 0.06 -0.01 8 1 -0.38 -0.03 -0.08 0.23 0.06 0.03 0.69 -0.70 0.17 9 8 -0.11 -0.39 0.01 0.07 0.23 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2974.2885 3014.1499 3093.6223 Red. masses -- 1.0861 1.0700 1.0908 Frc consts -- 5.6610 5.7276 6.1507 IR Inten -- 69.9718 2.2941 3.7291 Raman Activ -- 88.5893 113.4630 66.1936 Depolar (P) -- 0.3723 0.1147 0.4253 Depolar (U) -- 0.5426 0.2057 0.5968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.06 -0.05 0.02 0.04 -0.07 2 1 0.00 0.05 0.08 0.00 0.53 0.80 0.01 0.14 0.18 3 1 -0.01 -0.01 0.01 0.07 0.14 -0.20 -0.26 -0.59 0.72 4 6 -0.02 -0.06 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 0.25 0.76 -0.58 -0.02 -0.07 0.05 -0.01 -0.03 0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.05 0.05 -0.01 0.02 -0.02 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 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 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 122.00990 596.38205 683.84029 X 0.99975 -0.02085 0.00750 Y 0.02111 0.99912 -0.03612 Z -0.00674 0.03627 0.99932 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.70989 0.14523 0.12666 Rotational constants (GHZ): 14.79176 3.02615 2.63913 Zero-point vibrational energy 171411.0 (Joules/Mol) 40.96822 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.68 138.11 333.95 665.17 922.23 (Kelvin) 1005.89 1238.57 1327.34 1536.30 1580.50 1764.26 1906.10 2060.22 2070.51 2093.29 2630.75 2649.07 4202.97 4279.33 4336.68 4451.03 Zero-point correction= 0.065287 (Hartree/Particle) Thermal correction to Energy= 0.070974 Thermal correction to Enthalpy= 0.071918 Thermal correction to Gibbs Free Energy= 0.035080 Sum of electronic and zero-point Energies= -267.074310 Sum of electronic and thermal Energies= -267.068623 Sum of electronic and thermal Enthalpies= -267.067678 Sum of electronic and thermal Free Energies= -267.104517 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.537 17.061 77.533 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 25.412 Vibrational 42.759 11.100 13.381 Vibration 1 0.593 1.984 5.996 Vibration 2 0.603 1.952 3.534 Vibration 3 0.653 1.792 1.863 Vibration 4 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.731905D-16 -16.135546 -37.153467 Total V=0 0.784031D+14 13.894333 31.992884 Vib (Bot) 0.381528D-28 -28.418474 -65.435955 Vib (Bot) 1 0.750772D+01 0.875508 2.015932 Vib (Bot) 2 0.213960D+01 0.330332 0.760618 Vib (Bot) 3 0.847781D+00 -0.071717 -0.165133 Vib (Bot) 4 0.367198D+00 -0.435100 -1.001854 Vib (V=0) 0.408700D+02 1.611404 3.710396 Vib (V=0) 1 0.802435D+01 0.904410 2.082481 Vib (V=0) 2 0.269724D+01 0.430920 0.992230 Vib (V=0) 3 0.148424D+01 0.171505 0.394904 Vib (V=0) 4 0.112035D+01 0.049354 0.113641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.798516D+05 4.902284 11.287925 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010588 0.000009673 0.000024134 2 1 -0.000004221 -0.000001336 -0.000002838 3 1 -0.000001926 -0.000004147 -0.000005674 4 6 -0.000002724 -0.000018651 -0.000009926 5 1 0.000004375 0.000003900 0.000000880 6 8 -0.000002941 0.000005272 0.000000073 7 6 0.000008036 0.000014703 0.000001389 8 1 -0.000007023 0.000001484 -0.000006429 9 8 -0.000004165 -0.000010898 -0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024134 RMS 0.000008407 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000011( 1) 0.000010( 10) 0.000024( 19) 2 H -0.000004( 2) -0.000001( 11) -0.000003( 20) 3 H -0.000002( 3) -0.000004( 12) -0.000006( 21) 4 C -0.000003( 4) -0.000019( 13) -0.000010( 22) 5 H 0.000004( 5) 0.000004( 14) 0.000001( 23) 6 O -0.000003( 6) 0.000005( 15) 0.000000( 24) 7 C 0.000008( 7) 0.000015( 16) 0.000001( 25) 8 H -0.000007( 8) 0.000001( 17) -0.000006( 26) 9 O -0.000004( 9) -0.000011( 18) -0.000002( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000024134 RMS 0.000008407 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 --- 0.00013 0.00093 0.01160 0.02616 0.03720 Eigenvalues --- 0.04531 0.06867 0.09097 0.10610 0.16890 Eigenvalues --- 0.19344 0.24056 0.25096 0.26343 0.46405 Eigenvalues --- 0.62632 0.72514 0.77860 0.86080 1.73173 Eigenvalues --- 1.74960 Angle between quadratic step and forces= 85.68 degrees. Linear search not attempted -- first point. 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987,-0.00551453,-0.00497621,0.00118251,0.00127632,0.00079632,0.0004113 7,0.00369458,0.00205332,-0.35991420,-0.00327791,-0.38275388,-0.0306161 0,-0.01115033,-0.00571324,0.42632576,-0.00549404,0.40101124||-0.000010 59,-0.00000967,-0.00002413,0.00000422,0.00000134,0.00000284,0.00000193 ,0.00000415,0.00000567,0.00000272,0.00001865,0.00000993,-0.00000437,-0 .00000390,-0.00000088,0.00000294,-0.00000527,-0.00000007,-0.00000804,- 0.00001470,-0.00000139,0.00000702,-0.00000148,0.00000643,0.00000416,0. 00001090,0.00000161|||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 13 minutes 8.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 15:12:05 2010.