Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2464. 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; ------------------------ Acrylaldehyde(CH2=CHCHO) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40955 -0.00001 0.79995 H 0.42483 0. 1.88829 C 1.53943 0. 0.08329 H 1.49491 -0.00001 -1.00262 H 2.52021 0.00002 0.54944 C -0.9234 -0.00004 0.14643 H -1.78974 0.00003 0.84295 O -1.10046 0.00003 -1.05701 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 0.409554 -0.000011 0.799952 2 1 0 0.424835 -0.000001 1.888286 3 6 0 1.539427 0.000001 0.083288 4 1 0 1.494905 -0.000009 -1.002619 5 1 0 2.520208 0.000020 0.549436 6 6 0 -0.923397 -0.000040 0.146429 7 1 0 -1.789745 0.000034 0.842954 8 8 0 -1.100464 0.000031 -1.057008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088441 0.000000 3 C 1.337992 2.121399 0.000000 4 H 2.104103 3.082593 1.086819 0.000000 5 H 2.125469 2.486585 1.085921 1.860139 0.000000 6 C 1.484537 2.202679 2.463633 2.677405 3.467106 7 H 2.199719 2.448894 3.414745 3.767634 4.319936 8 O 2.393419 3.316820 2.875639 2.595939 3.961051 6 7 8 6 C 0.000000 7 H 1.111624 0.000000 8 O 1.216394 2.021130 0.000000 Stoichiometry C3H4O Framework group C1[X(C3H4O)] Deg. of freedom 18 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 -0.666797 0.602527 0.000003 2 1 0 -1.067334 1.614591 0.000031 3 6 0 -1.468776 -0.468478 0.000000 4 1 0 -1.041763 -1.467896 -0.000030 5 1 0 -2.551147 -0.380755 0.000024 6 6 0 0.811320 0.464611 -0.000035 7 1 0 1.374074 1.423264 0.000053 8 8 0 1.403961 -0.597645 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8292161 6.2175489 4.8866635 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.260063795593 1.138611004631 0.000004830940 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 -1.260063795593 1.138611004631 0.000004830940 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 -1.260063795593 1.138611004631 0.000004830940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.260063795593 1.138611004631 0.000004830940 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.016969723817 3.051135124149 0.000059503156 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 -2.016969723817 3.051135124149 0.000059503156 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.775583647149 -0.885295652932 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.775583647149 -0.885295652932 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.775583647149 -0.885295652932 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.775583647149 -0.885295652932 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.968645851501 -2.773920526207 -0.000056155432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.968645851501 -2.773920526207 -0.000056155432 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -4.820969441701 -0.719522667905 0.000045440563 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 -4.820969441701 -0.719522667905 0.000045440563 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 1.533171748564 0.877987964614 -0.000066845301 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 C6 Shell 16 SP 3 bf 38 - 41 1.533171748564 0.877987964614 -0.000066845301 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 C6 Shell 17 SP 1 bf 42 - 45 1.533171748564 0.877987964614 -0.000066845301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 1.533171748564 0.877987964614 -0.000066845301 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.596623633210 2.689578577690 0.000099735494 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.596623633210 2.689578577690 0.000099735494 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 2.653101943610 -1.129386300700 0.000028586794 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 O8 Shell 22 SP 3 bf 55 - 58 2.653101943610 -1.129386300700 0.000028586794 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 O8 Shell 23 SP 1 bf 59 - 62 2.653101943610 -1.129386300700 0.000028586794 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 2.653101943610 -1.129386300700 0.000028586794 0.8000000000D+00 0.1000000000D+01 There are 68 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3835228626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 3442259. 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) = -191.909327423 A.U. after 15 cycles Convg = 0.4350D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 68 NOA= 15 NOB= 15 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3184222. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 13 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 135 with in-core refinement. Isotropic polarizability for W= 0.000000 32.58 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14761 -10.27779 -10.21427 -10.20726 -1.04171 Alpha occ. eigenvalues -- -0.79339 -0.65909 -0.54587 -0.50979 -0.44664 Alpha occ. eigenvalues -- -0.42599 -0.39624 -0.38603 -0.28669 -0.25732 Alpha virt. eigenvalues -- -0.06834 0.06634 0.10101 0.12937 0.16073 Alpha virt. eigenvalues -- 0.18671 0.25939 0.32021 0.33193 0.51117 Alpha virt. eigenvalues -- 0.51172 0.57870 0.57890 0.59588 0.64390 Alpha virt. eigenvalues -- 0.65418 0.69815 0.79906 0.83604 0.84459 Alpha virt. eigenvalues -- 0.86213 0.90599 0.95272 0.99010 1.08417 Alpha virt. eigenvalues -- 1.10949 1.12864 1.27624 1.33435 1.43134 Alpha virt. eigenvalues -- 1.54209 1.55963 1.65300 1.71870 1.79276 Alpha virt. eigenvalues -- 1.83294 1.91420 1.99790 2.04292 2.16291 Alpha virt. eigenvalues -- 2.18995 2.31858 2.33237 2.51562 2.54696 Alpha virt. eigenvalues -- 2.62130 2.76211 2.90733 3.04919 3.85609 Alpha virt. eigenvalues -- 4.07303 4.13960 4.38846 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14761 -10.27779 -10.21427 -10.20726 -1.04171 1 1 C 1S -0.00002 0.00192 0.06022 0.99094 -0.02000 2 2S -0.00009 0.00002 0.00254 0.04961 0.03546 3 2PX 0.00005 -0.00033 0.00024 0.00005 0.02622 4 2PY 0.00007 -0.00002 0.00034 -0.00021 -0.01096 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00117 0.00230 0.00319 -0.01611 0.02460 7 3PX -0.00074 0.00239 -0.00153 -0.00082 -0.00416 8 3PY -0.00186 0.00193 -0.00124 0.00272 -0.02562 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 -0.00057 -0.00086 -0.00926 0.00696 11 4YY -0.00002 -0.00023 -0.00084 -0.00919 -0.00045 12 4ZZ -0.00005 -0.00013 -0.00070 -0.00959 -0.00254 13 4XY 0.00011 -0.00004 -0.00004 0.00020 -0.00243 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00014 -0.00023 -0.00010 -0.00040 0.00614 17 2S 0.00038 -0.00054 0.00000 0.00143 0.00652 18 3 C 1S 0.00000 -0.00003 0.99086 -0.06069 -0.00741 19 2S 0.00003 -0.00021 0.04915 -0.00355 0.01387 20 2PX -0.00002 -0.00002 0.00002 -0.00022 0.00849 21 2PY -0.00006 0.00008 0.00010 -0.00029 0.00348 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00159 0.00196 -0.01265 0.00663 -0.01288 24 3PX -0.00061 0.00088 -0.00049 0.00206 -0.00319 25 3PY -0.00074 0.00078 -0.00079 0.00143 -0.00497 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX 0.00001 0.00004 -0.00935 0.00036 0.00120 28 4YY -0.00006 0.00011 -0.00931 0.00024 -0.00022 29 4ZZ 0.00002 -0.00009 -0.00978 0.00049 -0.00092 30 4XY -0.00005 0.00008 0.00015 -0.00007 0.00031 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00012 -0.00011 -0.00032 -0.00013 0.00478 34 2S -0.00027 0.00007 0.00211 -0.00057 0.00343 35 5 H 1S 0.00001 -0.00002 -0.00035 -0.00002 0.00167 36 2S -0.00012 0.00031 0.00217 0.00005 0.00066 37 6 C 1S 0.00001 0.99283 -0.00015 -0.00216 -0.11835 38 2S 0.00051 0.04871 -0.00019 -0.00035 0.22978 39 2PX -0.00005 0.00033 0.00006 0.00028 0.08372 40 2PY 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7 H 1S 0.00000 0.04997 0.00162 0.02905 0.00000 53 2S 0.00000 0.04714 -0.00421 0.01976 0.00000 54 8 O 1S 0.00000 0.00115 -0.00007 0.00012 0.00000 55 2S 0.00000 -0.01971 0.00053 -0.00570 0.00000 56 2PX 0.00000 0.00788 0.01421 0.00160 0.00000 57 2PY 0.00000 0.00995 0.01030 0.00018 0.00000 58 2PZ 0.03032 0.00000 0.00000 0.00000 0.03104 59 3S 0.00000 -0.06362 -0.00627 -0.01557 0.00000 60 3PX 0.00000 0.01697 0.03842 0.00115 0.00000 61 3PY 0.00000 0.01454 0.01494 -0.00045 0.00000 62 3PZ 0.05922 0.00000 0.00000 0.00000 0.06690 63 4XX 0.00000 0.00098 -0.00085 0.00110 0.00000 64 4YY 0.00000 0.00321 0.00223 -0.00031 0.00000 65 4ZZ 0.00000 -0.00063 0.00029 0.00039 0.00000 66 4XY 0.00000 0.00054 0.00045 0.00000 0.00000 67 4XZ 0.00143 0.00000 0.00000 0.00000 0.00056 68 4YZ 0.00432 0.00000 0.00000 0.00000 0.00171 46 47 48 49 50 46 4XX 0.00327 47 4YY -0.00091 0.00358 48 4ZZ 0.00025 -0.00012 0.00135 49 4XY 0.00000 0.00000 0.00000 0.00381 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00095 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S -0.00196 0.00507 -0.00055 0.00492 0.00000 53 2S -0.00555 0.00838 -0.00028 0.00148 0.00000 54 8 O 1S 0.00003 -0.00040 0.00000 -0.00043 0.00000 55 2S -0.00056 0.00434 -0.00050 0.00447 0.00000 56 2PX 0.00020 0.00793 -0.00032 -0.00053 0.00000 57 2PY 0.00105 -0.00369 -0.00085 0.00703 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00141 59 3S -0.00067 0.00672 -0.00107 0.00200 0.00000 60 3PX -0.00298 0.00824 -0.00097 0.00174 0.00000 61 3PY 0.00309 -0.00433 -0.00219 0.00134 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00138 63 4XX -0.00008 0.00018 0.00000 0.00000 0.00000 64 4YY 0.00013 -0.00026 -0.00014 0.00032 0.00000 65 4ZZ 0.00003 -0.00005 0.00003 -0.00001 0.00000 66 4XY 0.00000 0.00020 -0.00010 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 51 52 53 54 55 51 4YZ 0.00120 52 7 H 1S 0.00000 0.22301 53 2S 0.00000 0.13068 0.22663 54 8 O 1S 0.00000 0.00000 0.00004 2.07853 55 2S 0.00000 -0.00007 -0.00127 -0.04277 0.51167 56 2PX 0.00000 0.00001 0.00015 0.00000 0.00000 57 2PY 0.00000 -0.00047 -0.01212 0.00000 0.00000 58 2PZ 0.00389 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 -0.00039 0.00455 -0.03995 0.43982 60 3PX 0.00000 0.00013 0.00063 0.00000 0.00000 61 3PY 0.00000 -0.00840 -0.04113 0.00000 0.00000 62 3PZ 0.00359 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00000 -0.00001 0.00012 -0.00038 -0.00556 64 4YY 0.00000 0.00004 -0.00101 -0.00036 -0.00531 65 4ZZ 0.00000 0.00000 -0.00004 -0.00047 -0.00264 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00037 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PX 0.77906 57 2PY 0.00000 0.66585 58 2PZ 0.00000 0.00000 0.54518 59 3S 0.00000 0.00000 0.00000 0.74503 60 3PX 0.25578 0.00000 0.00000 0.00000 0.34034 61 3PY 0.00000 0.18367 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.17430 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00915 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01724 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00341 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.20772 62 3PZ 0.00000 0.22254 63 4XX 0.00000 0.00000 0.00123 64 4YY 0.00000 0.00000 -0.00005 0.00301 65 4ZZ 0.00000 0.00000 0.00002 0.00007 0.00026 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 66 4XY 0.00139 67 4XZ 0.00000 0.00053 68 4YZ 0.00000 0.00000 0.00162 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.71208 3 2PX 0.73675 4 2PY 0.76329 5 2PZ 0.57148 6 3S 0.52484 7 3PX 0.18282 8 3PY 0.19799 9 3PZ 0.43762 10 4XX 0.00329 11 4YY 0.01231 12 4ZZ -0.02375 13 4XY 0.01005 14 4XZ 0.00268 15 4YZ 0.00268 16 2 H 1S 0.53042 17 2S 0.32866 18 3 C 1S 1.99176 19 2S 0.71427 20 2PX 0.76086 21 2PY 0.77632 22 2PZ 0.50253 23 3S 0.60378 24 3PX 0.27618 25 3PY 0.26688 26 3PZ 0.38861 27 4XX 0.01393 28 4YY 0.00985 29 4ZZ -0.02547 30 4XY 0.00851 31 4XZ 0.00175 32 4YZ 0.00312 33 4 H 1S 0.52252 34 2S 0.29305 35 5 H 1S 0.52804 36 2S 0.31011 37 6 C 1S 1.99195 38 2S 0.73213 39 2PX 0.74892 40 2PY 0.74789 41 2PZ 0.46509 42 3S 0.45780 43 3PX 0.16523 44 3PY 0.12525 45 3PZ 0.29466 46 4XX 0.00736 47 4YY 0.02270 48 4ZZ -0.02712 49 4XY 0.02917 50 4XZ 0.00735 51 4YZ 0.00923 52 7 H 1S 0.53667 53 2S 0.35773 54 8 O 1S 1.99260 55 2S 0.91484 56 2PX 1.09199 57 2PY 0.98365 58 2PZ 0.78460 59 3S 1.01708 60 3PX 0.62364 61 3PY 0.47139 62 3PZ 0.51779 63 4XX -0.01048 64 4YY -0.00275 65 4ZZ -0.00690 66 4XY 0.00807 67 4XZ 0.00267 68 4YZ 0.00815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131290 0.345716 0.594034 -0.041262 -0.026225 0.322422 2 H 0.345716 0.583509 -0.046592 0.005383 -0.005646 -0.029424 3 C 0.594034 -0.046592 5.025698 0.369660 0.361067 -0.019179 4 H -0.041262 0.005383 0.369660 0.513539 -0.036071 -0.009790 5 H -0.026225 -0.005646 0.361067 -0.036071 0.540850 0.004018 6 C 0.322422 -0.029424 -0.019179 -0.009790 0.004018 4.596585 7 H -0.115981 0.003034 0.009021 0.000733 -0.000113 0.345974 8 O -0.084009 0.003101 -0.000829 0.013384 0.000265 0.566992 7 8 1 C -0.115981 -0.084009 2 H 0.003034 0.003101 3 C 0.009021 -0.000829 4 H 0.000733 0.013384 5 H -0.000113 0.000265 6 C 0.345974 0.566992 7 H 0.711002 -0.059266 8 O -0.059266 7.956694 Mulliken atomic charges: 1 1 C -0.125985 2 H 0.140919 3 C -0.292879 4 H 0.184424 5 H 0.161856 6 C 0.222403 7 H 0.105596 8 O -0.396333 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014933 2 H 0.000000 3 C 0.053402 4 H 0.000000 5 H 0.000000 6 C 0.327998 7 H 0.000000 8 O -0.396333 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.250825 2 H 0.014658 3 C 0.021670 4 H 0.065419 5 H 0.037952 6 C 0.821978 7 H -0.093745 8 O -0.617107 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.236168 2 H 0.000000 3 C 0.125041 4 H 0.000000 5 H 0.000000 6 C 0.728233 7 H 0.000000 8 O -0.617107 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.2692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1546 Y= 1.5441 Z= 0.0000 Tot= 2.6507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8128 YY= -21.9887 ZZ= -24.2886 XY= 2.7544 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4494 YY= 1.3747 ZZ= -0.9253 XY= 2.7544 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7976 YYY= -1.2449 ZZZ= 0.0000 XYY= -0.2734 XXY= 1.7871 XXZ= 0.0001 XZZ= 3.5229 YZZ= -1.0049 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -221.4589 YYYY= -82.6549 ZZZZ= -22.5607 XXXY= 3.4133 XXXZ= -0.0003 YYYX= -2.3154 YYYZ= 0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -52.1113 XXZZ= -43.6784 YYZZ= -18.9055 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= -1.0146 N-N= 1.043835228626D+02 E-N=-6.562297311256D+02 KE= 1.901208110958D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14761 29.02867 2 (A)--O -10.27779 15.88346 3 (A)--O -10.21427 15.87851 4 (A)--O -10.20726 15.88020 5 (A)--O -1.04171 2.67144 6 (A)--O -0.79339 1.61554 7 (A)--O -0.65909 1.53104 8 (A)--O -0.54587 1.47845 9 (A)--O -0.50979 1.10637 10 (A)--O -0.44664 1.89050 11 (A)--O -0.42599 1.59654 12 (A)--O -0.39624 1.59066 13 (A)--O -0.38603 1.38907 14 (A)--O -0.28669 1.32296 15 (A)--O -0.25732 2.19700 16 (A)--V -0.06834 1.57346 17 (A)--V 0.06634 1.70472 18 (A)--V 0.10101 0.97626 19 (A)--V 0.12937 1.06481 20 (A)--V 0.16073 1.24411 21 (A)--V 0.18671 1.16110 22 (A)--V 0.25939 1.50386 23 (A)--V 0.32021 1.21697 24 (A)--V 0.33193 1.85089 25 (A)--V 0.51117 1.98786 26 (A)--V 0.51172 1.95875 27 (A)--V 0.57870 2.04592 28 (A)--V 0.57890 1.96138 29 (A)--V 0.59588 1.64390 30 (A)--V 0.64390 2.20539 31 (A)--V 0.65418 2.35318 32 (A)--V 0.69815 3.27119 33 (A)--V 0.79906 2.44714 34 (A)--V 0.83604 2.79703 35 (A)--V 0.84459 2.71767 36 (A)--V 0.86213 2.53514 37 (A)--V 0.90599 2.72796 38 (A)--V 0.95272 2.32300 39 (A)--V 0.99010 3.49262 40 (A)--V 1.08417 2.40455 41 (A)--V 1.10949 2.74087 42 (A)--V 1.12864 2.43070 43 (A)--V 1.27624 2.57178 44 (A)--V 1.33435 2.50198 45 (A)--V 1.43134 2.60686 46 (A)--V 1.54209 2.78598 47 (A)--V 1.55963 2.62937 48 (A)--V 1.65300 2.80353 49 (A)--V 1.71870 2.91996 50 (A)--V 1.79276 3.27030 51 (A)--V 1.83294 2.90447 52 (A)--V 1.91420 3.25334 53 (A)--V 1.99790 3.56011 54 (A)--V 2.04292 3.45230 55 (A)--V 2.16291 3.49188 56 (A)--V 2.18995 3.40323 57 (A)--V 2.31858 4.20786 58 (A)--V 2.33237 3.58339 59 (A)--V 2.51562 4.15359 60 (A)--V 2.54696 3.99925 61 (A)--V 2.62130 3.87231 62 (A)--V 2.76211 4.75437 63 (A)--V 2.90733 4.81577 64 (A)--V 3.04919 4.92359 65 (A)--V 3.85609 10.37436 66 (A)--V 4.07303 10.30986 67 (A)--V 4.13960 10.16341 68 (A)--V 4.38846 10.04381 Total kinetic energy from orbitals= 1.901208110958D+02 Exact polarizability: 45.109 4.849 38.714 0.000 0.000 13.917 Approx polarizability: 67.325 5.831 61.790 0.000 0.000 19.597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073826 -0.000005705 -0.000029295 2 1 -0.000006983 -0.000000345 0.000003903 3 6 -0.000042698 -0.000000410 0.000005493 4 1 -0.000001314 -0.000000200 -0.000005741 5 1 0.000002558 0.000000734 0.000000128 6 6 -0.000096131 0.000019620 0.000150255 7 1 0.000053564 -0.000006691 -0.000043951 8 8 0.000017178 -0.000007003 -0.000080791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150255 RMS 0.000046646 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000074( 1) -0.000006( 9) -0.000029( 17) 2 H -0.000007( 2) 0.000000( 10) 0.000004( 18) 3 C -0.000043( 3) 0.000000( 11) 0.000005( 19) 4 H -0.000001( 4) 0.000000( 12) -0.000006( 20) 5 H 0.000003( 5) 0.000001( 13) 0.000000( 21) 6 C -0.000096( 6) 0.000020( 14) 0.000150( 22) 7 H 0.000054( 7) -0.000007( 15) -0.000044( 23) 8 O 0.000017( 8) -0.000007( 16) -0.000081( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000150255 RMS 0.000046646 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3835228626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 104.3835228626 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. Keep R1 integrals in memory in canonical form, NReq= 3442213. SCF Done: E(RB+HF-LYP) = -191.911009893 A.U. after 10 cycles Convg = 0.3824D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 68 NOA= 15 NOB= 15 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14861 -10.27899 -10.21181 -10.20489 -1.04308 Alpha occ. eigenvalues -- -0.79130 -0.65803 -0.54498 -0.50840 -0.44652 Alpha occ. eigenvalues -- -0.42518 -0.39729 -0.38391 -0.28483 -0.25868 Alpha virt. eigenvalues -- -0.06764 0.06717 0.10321 0.13264 0.16066 Alpha virt. eigenvalues -- 0.19076 0.25832 0.32340 0.33308 0.51201 Alpha virt. eigenvalues -- 0.51391 0.57855 0.57975 0.59782 0.64614 Alpha virt. eigenvalues -- 0.65617 0.69802 0.79793 0.83731 0.84470 Alpha virt. eigenvalues -- 0.86410 0.90854 0.95337 0.98782 1.08570 Alpha virt. eigenvalues -- 1.10809 1.12976 1.27779 1.33504 1.43280 Alpha virt. eigenvalues -- 1.54152 1.55820 1.65480 1.71845 1.79213 Alpha virt. eigenvalues -- 1.83228 1.91589 1.99907 2.04325 2.16454 Alpha virt. eigenvalues -- 2.19044 2.31903 2.33383 2.51661 2.54781 Alpha virt. eigenvalues -- 2.62055 2.76382 2.90564 3.04916 3.85437 Alpha virt. eigenvalues -- 4.07420 4.14098 4.38963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.124978 0.346798 0.594442 -0.042372 -0.025498 0.328885 2 H 0.346798 0.578366 -0.045167 0.005330 -0.005493 -0.030248 3 C 0.594442 -0.045167 5.021086 0.370119 0.362339 -0.020072 4 H -0.042372 0.005330 0.370119 0.514575 -0.035136 -0.009912 5 H -0.025498 -0.005493 0.362339 -0.035136 0.527563 0.003987 6 C 0.328885 -0.030248 -0.020072 -0.009912 0.003987 4.596124 7 H -0.115490 0.002983 0.009011 0.000729 -0.000112 0.342807 8 O -0.083976 0.003087 -0.000950 0.013103 0.000262 0.566634 7 8 1 C -0.115490 -0.083976 2 H 0.002983 0.003087 3 C 0.009011 -0.000950 4 H 0.000729 0.013103 5 H -0.000112 0.000262 6 C 0.342807 0.566634 7 H 0.720963 -0.060280 8 O -0.060280 7.964722 Mulliken atomic charges: 1 1 C -0.127767 2 H 0.144343 3 C -0.290808 4 H 0.183563 5 H 0.172087 6 C 0.221795 7 H 0.099390 8 O -0.402603 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016576 2 H 0.000000 3 C 0.064842 4 H 0.000000 5 H 0.000000 6 C 0.321184 7 H 0.000000 8 O -0.402603 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.263305 2 H 0.017688 3 C 0.030751 4 H 0.064784 5 H 0.046702 6 C 0.832198 7 H -0.100126 8 O -0.628691 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.245618 2 H 0.000000 3 C 0.142238 4 H 0.000000 5 H 0.000000 6 C 0.732071 7 H 0.000000 8 O -0.628691 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.1624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3715 Y= 1.5206 Z= 0.0000 Tot= 2.8171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6516 YY= -22.0130 ZZ= -24.2818 XY= 2.7793 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3361 YY= 1.3025 ZZ= -0.9664 XY= 2.7793 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0068 YYY= -1.3035 ZZZ= 0.0000 XYY= -0.5105 XXY= 1.6751 XXZ= 0.0001 XZZ= 3.4140 YZZ= -1.0296 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -219.6642 YYYY= -82.7284 ZZZZ= -22.5445 XXXY= 3.6443 XXXZ= -0.0003 YYYX= -2.4375 YYYZ= 0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -52.0895 XXZZ= -43.5789 YYZZ= -18.9127 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= -0.9869 N-N= 1.043835228626D+02 E-N=-6.562520095603D+02 KE= 1.901218500898D+02 Exact polarizability: 45.212 4.908 38.713 0.000 0.000 13.914 Approx polarizability: 67.658 5.959 61.711 0.000 0.000 19.591 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119742 0.000729671 -0.000005721 2 1 -0.000028041 -0.000094595 -0.000000369 3 6 -0.000229213 -0.000269469 -0.000000414 4 1 -0.000114210 -0.000042201 -0.000000211 5 1 0.000107336 -0.000028974 0.000000737 6 6 -0.002570618 0.000207327 0.000019625 7 1 0.000149371 0.000270778 -0.000006660 8 8 0.001565634 -0.000772538 -0.000006987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570618 RMS 0.000699510 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3835228626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 104.3835228626 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. Keep R1 integrals in memory in canonical form, NReq= 3442213. SCF Done: E(RB+HF-LYP) = -191.907806040 A.U. after 10 cycles Convg = 0.3860D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 68 NOA= 15 NOB= 15 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14661 -10.27657 -10.21676 -10.20967 -1.04036 Alpha occ. eigenvalues -- -0.79553 -0.66021 -0.54682 -0.51125 -0.44695 Alpha occ. eigenvalues -- -0.42662 -0.39523 -0.38806 -0.28855 -0.25595 Alpha virt. eigenvalues -- -0.06910 0.06556 0.09807 0.12627 0.16099 Alpha virt. eigenvalues -- 0.18296 0.26039 0.31702 0.33082 0.50949 Alpha virt. eigenvalues -- 0.51016 0.57775 0.57924 0.59394 0.64168 Alpha virt. eigenvalues -- 0.65208 0.69843 0.80005 0.83303 0.84597 Alpha virt. eigenvalues -- 0.86031 0.90357 0.95208 0.99238 1.08252 Alpha virt. eigenvalues -- 1.11092 1.12764 1.27470 1.33364 1.42982 Alpha virt. eigenvalues -- 1.54271 1.56107 1.65117 1.71891 1.79338 Alpha virt. eigenvalues -- 1.83359 1.91247 1.99669 2.04259 2.16127 Alpha virt. eigenvalues -- 2.18945 2.31813 2.33088 2.51461 2.54609 Alpha virt. eigenvalues -- 2.62207 2.76039 2.90902 3.04922 3.85780 Alpha virt. eigenvalues -- 4.07178 4.13824 4.38729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137982 0.344575 0.593425 -0.040177 -0.026966 0.315764 2 H 0.344575 0.588698 -0.048036 0.005437 -0.005803 -0.028572 3 C 0.593425 -0.048036 5.030647 0.369199 0.359569 -0.018273 4 H -0.040177 0.005437 0.369199 0.512504 -0.037020 -0.009661 5 H -0.026966 -0.005803 0.359569 -0.037020 0.554506 0.004046 6 C 0.315764 -0.028572 -0.018273 -0.009661 0.004046 4.597456 7 H -0.116447 0.003086 0.009033 0.000738 -0.000115 0.349012 8 O -0.084039 0.003115 -0.000712 0.013671 0.000268 0.567275 7 8 1 C -0.116447 -0.084039 2 H 0.003086 0.003115 3 C 0.009033 -0.000712 4 H 0.000738 0.013671 5 H -0.000115 0.000268 6 C 0.349012 0.567275 7 H 0.701215 -0.058276 8 O -0.058276 7.948760 Mulliken atomic charges: 1 1 C -0.124117 2 H 0.137500 3 C -0.294853 4 H 0.185310 5 H 0.151515 6 C 0.222952 7 H 0.111754 8 O -0.390061 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013383 2 H 0.000000 3 C 0.041972 4 H 0.000000 5 H 0.000000 6 C 0.334706 7 H 0.000000 8 O -0.390061 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.238227 2 H 0.011633 3 C 0.012685 4 H 0.066055 5 H 0.029149 6 C 0.811579 7 H -0.087371 8 O -0.605503 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.226595 2 H 0.000000 3 C 0.107889 4 H 0.000000 5 H 0.000000 6 C 0.724208 7 H 0.000000 8 O -0.605503 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.3784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9381 Y= 1.5672 Z= 0.0000 Tot= 2.4925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9763 YY= -21.9649 ZZ= -24.2957 XY= 2.7288 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5640 YY= 1.4474 ZZ= -0.8834 XY= 2.7288 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5825 YYY= -1.1875 ZZZ= 0.0000 XYY= -0.0372 XXY= 1.8990 XXZ= 0.0001 XZZ= 3.6312 YZZ= -0.9804 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.2870 YYYY= -82.5845 ZZZZ= -22.5773 XXXY= 3.1779 XXXZ= -0.0003 YYYX= -2.1954 YYYZ= 0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -52.1367 XXZZ= -43.7794 YYZZ= -18.8989 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= -1.0429 N-N= 1.043835228626D+02 E-N=-6.562073047948D+02 KE= 1.901197877301D+02 Exact polarizability: 45.019 4.790 38.714 0.000 0.000 13.919 Approx polarizability: 67.032 5.700 61.868 0.000 0.000 19.602 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001195355 -0.000811248 -0.000005690 2 1 0.000033143 0.000111387 -0.000000321 3 6 0.000291364 0.000284880 -0.000000407 4 1 0.000120694 0.000029329 -0.000000189 5 1 -0.000150106 0.000028476 0.000000732 6 6 0.002609097 0.000159761 0.000019617 7 1 -0.000205002 -0.000379790 -0.000006722 8 8 -0.001503835 0.000577206 -0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609097 RMS 0.000704737 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3835228626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 104.3835228626 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. Keep R1 integrals in memory in canonical form, NReq= 3442213. SCF Done: E(RB+HF-LYP) = -191.908248636 A.U. after 10 cycles Convg = 0.2374D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 68 NOA= 15 NOB= 15 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14778 -10.27852 -10.21423 -10.20803 -1.04181 Alpha occ. eigenvalues -- -0.79387 -0.65968 -0.54651 -0.51052 -0.44632 Alpha occ. eigenvalues -- -0.42624 -0.39645 -0.38617 -0.28688 -0.25761 Alpha virt. eigenvalues -- -0.06849 0.06572 0.09824 0.13034 0.15733 Alpha virt. eigenvalues -- 0.18718 0.25843 0.32135 0.33112 0.51062 Alpha virt. eigenvalues -- 0.51067 0.57835 0.57842 0.59446 0.64288 Alpha virt. eigenvalues -- 0.65477 0.69799 0.79719 0.83737 0.84482 Alpha virt. eigenvalues -- 0.85967 0.90643 0.95233 0.99089 1.08398 Alpha virt. eigenvalues -- 1.11005 1.12747 1.27592 1.33387 1.43087 Alpha virt. eigenvalues -- 1.54188 1.55940 1.65307 1.71857 1.79232 Alpha virt. eigenvalues -- 1.83309 1.91383 1.99742 2.04273 2.16294 Alpha virt. eigenvalues -- 2.18946 2.31816 2.33217 2.51518 2.54674 Alpha virt. eigenvalues -- 2.62110 2.76159 2.90768 3.04893 3.85638 Alpha virt. eigenvalues -- 4.07253 4.13948 4.38763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140422 0.343307 0.593829 -0.040866 -0.027231 0.321114 2 H 0.343307 0.596108 -0.046971 0.005378 -0.005744 -0.030238 3 C 0.593829 -0.046971 5.021819 0.370826 0.361395 -0.018797 4 H -0.040866 0.005378 0.370826 0.502614 -0.035002 -0.009586 5 H -0.027231 -0.005744 0.361395 -0.035002 0.540296 0.004040 6 C 0.321114 -0.030238 -0.018797 -0.009586 0.004040 4.597877 7 H -0.119027 0.003338 0.009074 0.000730 -0.000115 0.342552 8 O -0.084244 0.003160 -0.000685 0.013031 0.000264 0.568804 7 8 1 C -0.119027 -0.084244 2 H 0.003338 0.003160 3 C 0.009074 -0.000685 4 H 0.000730 0.013031 5 H -0.000115 0.000264 6 C 0.342552 0.568804 7 H 0.726377 -0.059642 8 O -0.059642 7.949095 Mulliken atomic charges: 1 1 C -0.127307 2 H 0.131661 3 C -0.290491 4 H 0.192875 5 H 0.162096 6 C 0.224235 7 H 0.096713 8 O -0.389783 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004355 2 H 0.000000 3 C 0.064481 4 H 0.000000 5 H 0.000000 6 C 0.320947 7 H 0.000000 8 O -0.389783 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.253320 2 H 0.007193 3 C 0.025869 4 H 0.071557 5 H 0.038796 6 C 0.823501 7 H -0.102377 8 O -0.611220 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.246127 2 H 0.000000 3 C 0.136222 4 H 0.000000 5 H 0.000000 6 C 0.721124 7 H 0.000000 8 O -0.611220 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.2869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1779 Y= 1.3579 Z= 0.0000 Tot= 2.5665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7627 YY= -22.0574 ZZ= -24.2937 XY= 2.7863 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3914 YY= 1.3139 ZZ= -0.9225 XY= 2.7863 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9326 YYY= -1.8662 ZZZ= 0.0000 XYY= -0.3491 XXY= 1.4119 XXZ= 0.0001 XZZ= 3.4963 YZZ= -1.0927 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -221.1379 YYYY= -83.1093 ZZZZ= -22.5727 XXXY= 3.4936 XXXZ= -0.0003 YYYX= -2.1797 YYYZ= 0.0002 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -52.2301 XXZZ= -43.6361 YYZZ= -18.9380 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= -0.9879 N-N= 1.043835228626D+02 E-N=-6.562175174306D+02 KE= 1.901200910161D+02 Exact polarizability: 45.167 4.849 38.816 0.000 0.000 13.920 Approx polarizability: 67.402 5.738 61.988 0.000 0.000 19.603 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341324 -0.000081699 -0.000005709 2 1 -0.000053599 0.000202143 -0.000000345 3 6 0.000047343 -0.000168971 -0.000000422 4 1 -0.000110544 -0.000015038 -0.000000191 5 1 -0.000006160 -0.000116929 0.000000737 6 6 -0.000196546 -0.001444068 0.000019596 7 1 0.000207471 0.000390794 -0.000006629 8 8 -0.000229288 0.001233768 -0.000007037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444068 RMS 0.000414269 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3835228626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 104.3835228626 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. Keep R1 integrals in memory in canonical form, NReq= 3442213. SCF Done: E(RB+HF-LYP) = -191.910544458 A.U. after 10 cycles Convg = 0.2339D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 68 NOA= 15 NOB= 15 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14746 -10.27708 -10.21433 -10.20652 -1.04165 Alpha occ. eigenvalues -- -0.79295 -0.65852 -0.54527 -0.50910 -0.44698 Alpha occ. eigenvalues -- -0.42575 -0.39606 -0.38588 -0.28652 -0.25705 Alpha virt. eigenvalues -- -0.06821 0.06694 0.10362 0.12809 0.16420 Alpha virt. eigenvalues -- 0.18655 0.26034 0.31905 0.33277 0.51164 Alpha virt. eigenvalues -- 0.51282 0.57903 0.57936 0.59727 0.64492 Alpha virt. eigenvalues -- 0.65362 0.69829 0.80079 0.83471 0.84426 Alpha virt. eigenvalues -- 0.86477 0.90553 0.95315 0.98930 1.08432 Alpha virt. eigenvalues -- 1.10894 1.12981 1.27655 1.33482 1.43179 Alpha virt. eigenvalues -- 1.54229 1.55985 1.65291 1.71880 1.79318 Alpha virt. eigenvalues -- 1.83276 1.91454 1.99835 2.04309 2.16286 Alpha virt. eigenvalues -- 2.19042 2.31899 2.33255 2.51603 2.54715 Alpha virt. eigenvalues -- 2.62148 2.76261 2.90697 3.04943 3.85578 Alpha virt. eigenvalues -- 4.07351 4.13971 4.38928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122380 0.347922 0.594119 -0.041652 -0.025215 0.323768 2 H 0.347922 0.571240 -0.046224 0.005389 -0.005552 -0.028635 3 C 0.594119 -0.046224 5.029817 0.368315 0.360749 -0.019558 4 H -0.041652 0.005389 0.368315 0.524757 -0.037162 -0.010007 5 H -0.025215 -0.005552 0.360749 -0.037162 0.541398 0.003996 6 C 0.323768 -0.028635 -0.019558 -0.010007 0.003996 4.595533 7 H -0.112999 0.002745 0.008968 0.000735 -0.000112 0.349153 8 O -0.083764 0.003044 -0.000984 0.013745 0.000266 0.565126 7 8 1 C -0.112999 -0.083764 2 H 0.002745 0.003044 3 C 0.008968 -0.000984 4 H 0.000735 0.013745 5 H -0.000112 0.000266 6 C 0.349153 0.565126 7 H 0.695999 -0.058881 8 O -0.058881 7.964288 Mulliken atomic charges: 1 1 C -0.124558 2 H 0.150071 3 C -0.295201 4 H 0.175880 5 H 0.161632 6 C 0.220624 7 H 0.114392 8 O -0.402840 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025513 2 H 0.000000 3 C 0.042311 4 H 0.000000 5 H 0.000000 6 C 0.335016 7 H 0.000000 8 O -0.402840 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.248204 2 H 0.022054 3 C 0.017432 4 H 0.059204 5 H 0.037162 6 C 0.820489 7 H -0.085189 8 O -0.622948 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.226150 2 H 0.000000 3 C 0.113798 4 H 0.000000 5 H 0.000000 6 C 0.735300 7 H 0.000000 8 O -0.622948 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.2540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1313 Y= 1.7298 Z= 0.0000 Tot= 2.7449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8631 YY= -21.9227 ZZ= -24.2837 XY= 2.7218 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5066 YY= 1.4338 ZZ= -0.9272 XY= 2.7218 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6635 YYY= -0.6268 ZZZ= 0.0000 XYY= -0.1973 XXY= 2.1602 XXZ= 0.0001 XZZ= 3.5496 YZZ= -0.9174 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -221.7803 YYYY= -82.2203 ZZZZ= -22.5491 XXXY= 3.3304 XXXZ= -0.0003 YYYX= -2.4541 YYYZ= 0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -51.9988 XXZZ= -43.7215 YYZZ= -18.8747 XXYZ= 0.0002 YYXZ= 0.0001 ZZXY= -1.0416 N-N= 1.043835228626D+02 E-N=-6.562415470391D+02 KE= 1.901214858228D+02 Exact polarizability: 45.049 4.849 38.615 0.000 0.000 13.913 Approx polarizability: 67.247 5.921 61.602 0.000 0.000 19.591 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454118 -0.000031782 -0.000005704 2 1 0.000058110 -0.000161251 -0.000000345 3 6 0.000018165 0.000210214 -0.000000397 4 1 0.000123032 -0.000020673 -0.000000210 5 1 -0.000000234 0.000112124 0.000000731 6 6 0.000271319 0.001780823 0.000019649 7 1 -0.000267920 -0.000482059 -0.000006753 8 8 0.000251646 -0.001407397 -0.000006972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780823 RMS 0.000495941 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3835228626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 104.3835228723 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. Keep R1 integrals in memory in canonical form, NReq= 3442213. SCF Done: E(RB+HF-LYP) = -191.909352304 A.U. after 9 cycles Convg = 0.4117D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 68 NOA= 15 NOB= 15 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14761 -10.27779 -10.21427 -10.20727 -1.04172 Alpha occ. eigenvalues -- -0.79340 -0.65909 -0.54588 -0.50979 -0.44664 Alpha occ. eigenvalues -- -0.42600 -0.39625 -0.38603 -0.28669 -0.25732 Alpha virt. eigenvalues -- -0.06834 0.06634 0.10101 0.12937 0.16073 Alpha virt. eigenvalues -- 0.18671 0.25939 0.32021 0.33193 0.51108 Alpha virt. eigenvalues -- 0.51177 0.57857 0.57903 0.59590 0.64386 Alpha virt. eigenvalues -- 0.65423 0.69815 0.79906 0.83604 0.84458 Alpha virt. eigenvalues -- 0.86213 0.90599 0.95272 0.99011 1.08417 Alpha virt. eigenvalues -- 1.10949 1.12865 1.27624 1.33435 1.43134 Alpha virt. eigenvalues -- 1.54209 1.55963 1.65300 1.71870 1.79276 Alpha virt. eigenvalues -- 1.83294 1.91419 1.99789 2.04292 2.16291 Alpha virt. eigenvalues -- 2.18995 2.31858 2.33237 2.51562 2.54696 Alpha virt. eigenvalues -- 2.62130 2.76211 2.90733 3.04918 3.85609 Alpha virt. eigenvalues -- 4.07303 4.13960 4.38846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131328 0.345717 0.594019 -0.041263 -0.026226 0.322394 2 H 0.345717 0.583509 -0.046594 0.005383 -0.005646 -0.029425 3 C 0.594019 -0.046594 5.025720 0.369659 0.361066 -0.019176 4 H -0.041263 0.005383 0.369659 0.513537 -0.036071 -0.009790 5 H -0.026226 -0.005646 0.361066 -0.036071 0.540848 0.004018 6 C 0.322394 -0.029425 -0.019176 -0.009790 0.004018 4.596659 7 H -0.115982 0.003034 0.009022 0.000733 -0.000113 0.345977 8 O -0.084002 0.003101 -0.000830 0.013384 0.000265 0.566949 7 8 1 C -0.115982 -0.084002 2 H 0.003034 0.003101 3 C 0.009022 -0.000830 4 H 0.000733 0.013384 5 H -0.000113 0.000265 6 C 0.345977 0.566949 7 H 0.710999 -0.059267 8 O -0.059267 7.956726 Mulliken atomic charges: 1 1 C -0.125985 2 H 0.140921 3 C -0.292886 4 H 0.184427 5 H 0.161859 6 C 0.222393 7 H 0.105598 8 O -0.396328 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014936 2 H 0.000000 3 C 0.053401 4 H 0.000000 5 H 0.000000 6 C 0.327991 7 H 0.000000 8 O -0.396328 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.250814 2 H 0.014663 3 C 0.021641 4 H 0.065409 5 H 0.037969 6 C 0.821954 7 H -0.093730 8 O -0.617092 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.236152 2 H 0.000000 3 C 0.125020 4 H 0.000000 5 H 0.000000 6 C 0.728223 7 H 0.000000 8 O -0.617092 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.2693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1546 Y= 1.5441 Z= -0.0669 Tot= 2.6515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8128 YY= -21.9886 ZZ= -24.2887 XY= 2.7544 XZ= 0.0099 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4494 YY= 1.3747 ZZ= -0.9254 XY= 2.7544 XZ= 0.0099 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7977 YYY= -1.2448 ZZZ= -0.0745 XYY= -0.2734 XXY= 1.7870 XXZ= -0.1189 XZZ= 3.5229 YZZ= -1.0050 YYZ= -0.0496 XYZ= -0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -221.4587 YYYY= -82.6547 ZZZZ= -22.5610 XXXY= 3.4133 XXXZ= 0.0481 YYYX= -2.3153 YYYZ= -0.0114 ZZZX= 0.0157 ZZZY= -0.0076 XXYY= -52.1112 XXZZ= -43.6786 YYZZ= -18.9056 XXYZ= 0.0230 YYXZ= 0.0091 ZZXY= -1.0146 N-N= 1.043835228723D+02 E-N=-6.562297030633D+02 KE= 1.901207960623D+02 Exact polarizability: 45.108 4.849 38.713 -0.002 0.004 13.917 Approx polarizability: 67.325 5.831 61.790 -0.011 0.016 19.597 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058418 -0.000053140 0.000283530 2 1 0.000004777 0.000006743 -0.000234540 3 6 0.000037521 0.000019288 0.000326628 4 1 0.000003758 -0.000005358 -0.000256337 5 1 -0.000003119 -0.000000393 -0.000228661 6 6 0.000036521 0.000174973 -0.000437827 7 1 -0.000034003 -0.000059363 -0.000088847 8 8 0.000012963 -0.000082750 0.000636055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636055 RMS 0.000205752 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. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3835228626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 The nuclear repulsion energy is now 104.3835228529 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. Keep R1 integrals in memory in canonical form, NReq= 3442213. SCF Done: E(RB+HF-LYP) = -191.909352239 A.U. after 9 cycles Convg = 0.4191D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 68 NOA= 15 NOB= 15 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Store integrals in memory, NReq= 3183406. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14761 -10.27779 -10.21427 -10.20727 -1.04172 Alpha occ. eigenvalues -- -0.79340 -0.65909 -0.54588 -0.50979 -0.44664 Alpha occ. eigenvalues -- -0.42600 -0.39625 -0.38603 -0.28669 -0.25732 Alpha virt. eigenvalues -- -0.06834 0.06634 0.10101 0.12937 0.16073 Alpha virt. eigenvalues -- 0.18671 0.25939 0.32021 0.33193 0.51108 Alpha virt. eigenvalues -- 0.51177 0.57856 0.57903 0.59590 0.64386 Alpha virt. eigenvalues -- 0.65423 0.69815 0.79906 0.83604 0.84458 Alpha virt. eigenvalues -- 0.86213 0.90599 0.95272 0.99011 1.08417 Alpha virt. eigenvalues -- 1.10949 1.12865 1.27624 1.33435 1.43134 Alpha virt. eigenvalues -- 1.54209 1.55963 1.65300 1.71870 1.79276 Alpha virt. eigenvalues -- 1.83294 1.91419 1.99789 2.04292 2.16291 Alpha virt. eigenvalues -- 2.18995 2.31858 2.33237 2.51562 2.54696 Alpha virt. eigenvalues -- 2.62130 2.76211 2.90733 3.04918 3.85609 Alpha virt. eigenvalues -- 4.07303 4.13960 4.38846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131327 0.345717 0.594019 -0.041263 -0.026226 0.322394 2 H 0.345717 0.583508 -0.046594 0.005383 -0.005646 -0.029424 3 C 0.594019 -0.046594 5.025720 0.369659 0.361066 -0.019176 4 H -0.041263 0.005383 0.369659 0.513538 -0.036071 -0.009790 5 H -0.026226 -0.005646 0.361066 -0.036071 0.540848 0.004018 6 C 0.322394 -0.029424 -0.019176 -0.009790 0.004018 4.596663 7 H -0.115981 0.003034 0.009021 0.000733 -0.000113 0.345977 8 O -0.084002 0.003101 -0.000830 0.013384 0.000265 0.566949 7 8 1 C -0.115981 -0.084002 2 H 0.003034 0.003101 3 C 0.009021 -0.000830 4 H 0.000733 0.013384 5 H -0.000113 0.000265 6 C 0.345977 0.566949 7 H 0.710997 -0.059267 8 O -0.059267 7.956726 Mulliken atomic charges: 1 1 C -0.125985 2 H 0.140921 3 C -0.292886 4 H 0.184427 5 H 0.161860 6 C 0.222390 7 H 0.105600 8 O -0.396327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014937 2 H 0.000000 3 C 0.053400 4 H 0.000000 5 H 0.000000 6 C 0.327990 7 H 0.000000 8 O -0.396327 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.250814 2 H 0.014663 3 C 0.021641 4 H 0.065409 5 H 0.037970 6 C 0.821951 7 H -0.093729 8 O -0.617090 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.236151 2 H 0.000000 3 C 0.125020 4 H 0.000000 5 H 0.000000 6 C 0.728222 7 H 0.000000 8 O -0.617090 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.2693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1546 Y= 1.5441 Z= 0.0668 Tot= 2.6515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8127 YY= -21.9886 ZZ= -24.2887 XY= 2.7544 XZ= -0.0101 YZ= 0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4494 YY= 1.3747 ZZ= -0.9254 XY= 2.7544 XZ= -0.0101 YZ= 0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7977 YYY= -1.2448 ZZZ= 0.0745 XYY= -0.2734 XXY= 1.7870 XXZ= 0.1191 XZZ= 3.5229 YZZ= -1.0050 YYZ= 0.0498 XYZ= 0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -221.4586 YYYY= -82.6547 ZZZZ= -22.5610 XXXY= 3.4134 XXXZ= -0.0487 YYYX= -2.3153 YYYZ= 0.0119 ZZZX= -0.0156 ZZZY= 0.0075 XXYY= -52.1112 XXZZ= -43.6786 YYZZ= -18.9056 XXYZ= -0.0226 YYXZ= -0.0090 ZZXY= -1.0146 N-N= 1.043835228529D+02 E-N=-6.562297046418D+02 KE= 1.901207964178D+02 Exact polarizability: 45.108 4.849 38.713 0.002 -0.003 13.917 Approx polarizability: 67.325 5.831 61.790 0.012 -0.016 19.597 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058446 -0.000053122 -0.000294941 2 1 0.000004788 0.000006724 0.000233850 3 6 0.000037479 0.000019312 -0.000327447 4 1 0.000003770 -0.000005372 0.000255937 5 1 -0.000003102 -0.000000408 0.000230130 6 6 0.000036493 0.000175102 0.000477068 7 1 -0.000033998 -0.000059385 0.000075466 8 8 0.000013017 -0.000082850 -0.000650063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650063 RMS 0.000211648 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= 7.0561978106D-05 Isotropic polarizability= 32.58 Bohr**3. 1 2 3 1 0.451103D+02 2 0.484873D+01 0.387139D+02 3 0.113216D-03 0.293123D-03 0.139168D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.1587776877D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 1.0525497978D-03 Max difference in off-diagonal hyperpolarizabilities= 5.3812851090D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.512354D+02 K= 2 block: 1 2 1 0.310986D+02 2 -0.539320D-01 0.531310D+02 K= 3 block: 1 2 3 1 -0.166231D-02 2 0.152790D-02 0.261037D-02 3 -0.120259D+01 0.171272D+01 -0.172275D-02 Full mass-weighted force constant matrix: Low frequencies --- -8.7633 -1.4462 0.0001 0.0005 0.0006 9.2086 Low frequencies --- 186.5326 288.0345 562.2543 Diagonal vibrational polarizability: 6.0038741 1.4259031 7.1019546 Diagonal vibrational hyperpolarizability: -65.2686568 -3.8224552 0.0004372 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 -- 186.5322 288.0344 562.2543 Red. masses -- 1.8427 3.5824 1.2547 Frc consts -- 0.0378 0.1751 0.2337 IR Inten -- 6.9921 6.9728 6.3543 Raman Activ -- 0.9313 3.1567 6.8883 Depolar (P) -- 0.7500 0.4722 0.7500 Depolar (U) -- 0.8571 0.6415 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.01 0.14 0.00 0.00 0.00 0.14 2 1 0.00 0.00 0.46 -0.13 0.09 0.00 0.00 0.00 -0.39 3 6 0.00 0.00 -0.08 0.30 -0.07 0.00 0.00 0.00 -0.03 4 1 0.00 0.00 -0.47 0.67 0.09 0.00 0.00 0.00 0.45 5 1 0.00 0.00 0.08 0.27 -0.45 0.00 0.00 0.00 -0.70 6 6 0.00 0.00 -0.17 -0.02 0.06 0.00 0.00 0.00 0.01 7 1 0.00 0.00 -0.70 0.18 -0.06 0.00 0.00 0.00 -0.36 8 8 0.00 0.00 0.11 -0.28 -0.08 0.00 0.00 0.00 -0.03 4 5 6 A A A Frequencies -- 685.5636 941.4109 1002.5140 Red. masses -- 2.7829 3.1700 1.3598 Frc consts -- 0.7706 1.6553 0.8052 IR Inten -- 10.6987 60.6755 14.0938 Raman Activ -- 0.7317 4.8724 0.2687 Depolar (P) -- 0.7459 0.2058 0.7500 Depolar (U) -- 0.8544 0.3413 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.18 0.00 0.17 -0.06 0.00 0.00 0.00 -0.07 2 1 0.04 0.26 0.00 0.43 0.03 0.00 0.00 0.00 0.33 3 6 0.00 0.07 0.00 0.17 0.06 0.00 0.00 0.00 0.16 4 1 0.58 0.31 0.00 -0.08 -0.03 0.00 0.00 0.00 -0.46 5 1 -0.05 -0.55 0.00 0.21 0.45 0.00 0.00 0.00 -0.80 6 6 -0.11 -0.18 0.00 -0.33 -0.13 0.00 0.00 0.00 -0.03 7 1 -0.17 -0.14 0.00 -0.60 0.03 0.00 0.00 0.00 0.10 8 8 0.19 -0.04 0.00 0.00 0.07 0.00 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 1031.4872 1039.8679 1077.4506 Red. masses -- 1.1408 1.6349 1.4717 Frc consts -- 0.7151 1.0416 1.0066 IR Inten -- 18.7380 12.1245 5.1596 Raman Activ -- 1.7005 8.5081 5.1268 Depolar (P) -- 0.7500 0.7500 0.7191 Depolar (U) -- 0.8571 0.8571 0.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.13 0.10 -0.10 0.00 2 1 0.00 0.00 0.65 0.00 0.00 -0.51 0.62 0.10 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.12 0.03 0.00 4 1 0.00 0.00 0.67 0.00 0.00 -0.21 0.41 0.25 0.00 5 1 0.00 0.00 -0.14 0.00 0.00 -0.03 -0.16 -0.54 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.20 0.02 0.03 0.00 7 1 0.00 0.00 0.32 0.00 0.00 0.80 -0.09 0.10 0.00 8 8 0.00 0.00 0.02 0.00 0.00 0.05 -0.05 0.03 0.00 10 11 12 A A A Frequencies -- 1325.9993 1446.2372 1453.8063 Red. masses -- 1.3226 1.1571 1.3024 Frc consts -- 1.3702 1.4259 1.6219 IR Inten -- 2.5318 4.3824 38.2740 Raman Activ -- 16.3603 9.4025 10.4095 Depolar (P) -- 0.4394 0.2505 0.7169 Depolar (U) -- 0.6105 0.4006 0.8351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 0.05 0.06 0.00 -0.11 -0.03 0.00 2 1 0.72 0.42 0.00 -0.15 -0.01 0.00 0.26 0.12 0.00 3 6 0.01 -0.12 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 4 1 -0.41 -0.31 0.00 -0.40 -0.16 0.00 0.40 0.14 0.00 5 1 0.01 -0.03 0.00 -0.04 -0.44 0.00 0.07 0.58 0.00 6 6 0.01 0.00 0.00 0.04 0.02 0.00 0.08 0.04 0.00 7 1 0.14 -0.07 0.00 -0.63 0.44 0.00 -0.47 0.39 0.00 8 8 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 1686.9626 1807.7527 2925.6852 Red. masses -- 4.7161 7.6426 1.0844 Frc consts -- 7.9076 14.7153 5.4689 IR Inten -- 70.1814 97.2130 154.9329 Raman Activ -- 43.8796 11.5403 143.2446 Depolar (P) -- 0.2360 0.5204 0.3245 Depolar (U) -- 0.3819 0.6846 0.4900 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.26 0.00 0.08 0.15 0.00 0.00 0.00 0.00 2 1 -0.36 0.05 0.00 -0.34 0.01 0.00 0.01 -0.05 0.00 3 6 -0.23 -0.29 0.00 -0.08 -0.11 0.00 0.00 0.00 0.00 4 1 0.55 0.01 0.00 0.20 -0.03 0.00 0.00 0.01 0.00 5 1 -0.22 0.43 0.00 -0.07 0.21 0.00 0.00 0.00 0.00 6 6 -0.13 0.10 0.00 0.31 -0.51 0.00 -0.05 -0.07 0.00 7 1 -0.05 0.02 0.00 -0.49 0.03 0.00 0.53 0.84 0.00 8 8 0.06 -0.09 0.00 -0.19 0.34 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3171.7251 3185.6247 3263.9190 Red. masses -- 1.0599 1.0908 1.1178 Frc consts -- 6.2819 6.5221 7.0159 IR Inten -- 7.6499 11.3753 3.5603 Raman Activ -- 33.1934 137.3519 53.6210 Depolar (P) -- 0.3054 0.1872 0.6652 Depolar (U) -- 0.4678 0.3154 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.02 -0.07 0.00 0.00 0.01 0.00 2 1 -0.18 0.46 0.00 -0.32 0.79 0.00 0.04 -0.09 0.00 3 6 -0.04 -0.04 0.00 0.01 0.04 0.00 -0.08 0.06 0.00 4 1 -0.24 0.55 0.00 0.17 -0.39 0.00 0.26 -0.63 0.00 5 1 0.63 -0.06 0.00 -0.28 0.03 0.00 0.72 -0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.03 0.03 0.00 0.00 0.00 0.00 8 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Molecular mass: 56.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 79.05402 290.26571 369.31972 X 0.99900 0.04466 0.00000 Y -0.04466 0.99900 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.09563 0.29839 0.23452 Rotational constants (GHZ): 22.82922 6.21755 4.88666 Zero-point vibrational energy 161991.3 (Joules/Mol) 38.71685 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.38 414.42 808.96 986.37 1354.48 (Kelvin) 1442.39 1484.08 1496.14 1550.21 1907.81 2080.81 2091.70 2427.16 2600.95 4209.40 4563.40 4583.40 4696.05 Zero-point correction= 0.061699 (Hartree/Particle) Thermal correction to Energy= 0.066050 Thermal correction to Enthalpy= 0.066994 Thermal correction to Gibbs Free Energy= 0.035284 Sum of electronic and zero-point Energies= -191.847628 Sum of electronic and thermal Energies= -191.843278 Sum of electronic and thermal Enthalpies= -191.842334 Sum of electronic and thermal Free Energies= -191.874043 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.447 13.663 66.738 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.991 Rotational 0.889 2.981 23.653 Vibrational 39.669 7.702 5.094 Vibration 1 0.632 1.858 2.262 Vibration 2 0.685 1.696 1.485 Vibration 3 0.918 1.113 0.519 Q Log10(Q) Ln(Q) Total Bot 0.589423D-16 -16.229573 -37.369972 Total V=0 0.141267D+13 12.150039 27.976499 Vib (Bot) 0.108512D-27 -27.964522 -64.390692 Vib (Bot) 1 0.107430D+01 0.031124 0.071665 Vib (Bot) 2 0.664635D+00 -0.177417 -0.408518 Vib (Bot) 3 0.275820D+00 -0.559374 -1.288006 Vib (V=0) 0.260070D+01 0.415090 0.955779 Vib (V=0) 1 0.168495D+01 0.226587 0.521737 Vib (V=0) 2 0.133171D+01 0.124409 0.286463 Vib (V=0) 3 0.107103D+01 0.029802 0.068622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164832D+08 7.217042 16.617854 Rotational 0.329539D+05 4.517907 10.402866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073826 -0.000005705 -0.000029295 2 1 -0.000006983 -0.000000345 0.000003903 3 6 -0.000042698 -0.000000410 0.000005493 4 1 -0.000001314 -0.000000200 -0.000005741 5 1 0.000002558 0.000000734 0.000000128 6 6 -0.000096131 0.000019620 0.000150255 7 1 0.000053564 -0.000006691 -0.000043951 8 8 0.000017178 -0.000007003 -0.000080791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150255 RMS 0.000046646 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000074( 1) -0.000006( 9) -0.000029( 17) 2 H -0.000007( 2) 0.000000( 10) 0.000004( 18) 3 C -0.000043( 3) 0.000000( 11) 0.000005( 19) 4 H -0.000001( 4) 0.000000( 12) -0.000006( 20) 5 H 0.000003( 5) 0.000001( 13) 0.000000( 21) 6 C -0.000096( 6) 0.000020( 14) 0.000150( 22) 7 H 0.000054( 7) -0.000007( 15) -0.000044( 23) 8 O 0.000017( 8) -0.000007( 16) -0.000081( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000150255 RMS 0.000046646 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 --- 0.00286 0.01254 0.02085 0.04708 0.06472 Eigenvalues --- 0.07566 0.09909 0.13879 0.14565 0.18261 Eigenvalues --- 0.26641 0.27208 0.44379 0.70430 0.81841 Eigenvalues --- 0.95934 1.43358 1.67045 Angle between quadratic step and forces= 73.53 degrees. Linear search not attempted -- first point. TrRot= 0.000063 0.000008 0.000031 -0.000001 -0.000014 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.77394 0.00007 0.00000 0.00002 0.00007 0.77401 Y1 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 Z1 1.51169 -0.00003 0.00000 0.00015 0.00019 1.51188 X2 0.80282 -0.00001 0.00000 0.00007 0.00008 0.80290 Y2 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Z2 3.56834 0.00000 0.00000 0.00016 0.00020 3.56855 X3 2.90910 -0.00004 0.00000 -0.00021 -0.00015 2.90894 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.15739 0.00001 0.00000 -0.00009 -0.00002 0.15737 X4 2.82496 0.00000 0.00000 -0.00049 -0.00041 2.82456 Y4 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 Z4 -1.89467 -0.00001 0.00000 -0.00009 -0.00002 -1.89469 X5 4.76250 0.00000 0.00000 -0.00010 -0.00005 4.76245 Y5 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 Z5 1.03828 0.00000 0.00000 -0.00031 -0.00022 1.03807 X6 -1.74497 -0.00010 0.00000 -0.00007 -0.00001 -1.74498 Y6 -0.00008 0.00002 0.00000 0.00008 0.00009 0.00001 Z6 0.27671 0.00015 0.00000 0.00018 0.00018 0.27689 X7 -3.38213 0.00005 0.00000 -0.00011 -0.00007 -3.38219 Y7 0.00006 -0.00001 0.00000 -0.00007 -0.00006 0.00001 Z7 1.59295 -0.00004 0.00000 -0.00029 -0.00031 1.59265 X8 -2.07957 0.00002 0.00000 0.00045 0.00054 -2.07904 Y8 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00003 Z8 -1.99746 -0.00008 0.00000 -0.00002 -0.00001 -1.99747 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.830925D-08 Optimization completed. -- Stationary point found. 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SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 7 minutes 6.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 07:15:06 2010.