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= 5700. 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 11-Jan-2011 ********************************************* %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; ------------ Acrylic acid ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.39745 -0.00576 -1.66222 C 0.38053 -0.00065 -0.30371 O 1.3953 0.00332 0.36261 C -1.24044 0.0042 1.53106 C -1.00844 -0.00069 0.21665 H -1.80912 -0.00481 -0.51677 H -2.24889 0.0043 1.93328 H 1.33877 -0.00537 -1.91814 H -0.41263 0.00826 2.23451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.397446 -0.005762 -1.662222 2 6 0 0.380528 -0.000654 -0.303711 3 8 0 1.395297 0.003323 0.362610 4 6 0 -1.240435 0.004204 1.531058 5 6 0 -1.008438 -0.000693 0.216654 6 1 0 -1.809118 -0.004812 -0.516765 7 1 0 -2.248889 0.004304 1.933283 8 1 0 1.338768 -0.005375 -1.918137 9 1 0 -0.412634 0.008257 2.234509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358626 0.000000 3 O 2.257373 1.213983 0.000000 4 C 3.588842 2.448248 2.883115 0.000000 5 C 2.346638 1.483241 2.408165 1.334730 0.000000 6 H 2.486161 2.199991 3.322896 2.125338 1.085822 7 H 4.464398 3.452245 3.968262 1.085709 2.117914 8 H 0.975490 1.877397 2.281464 4.306893 3.172811 9 H 3.980068 2.659275 2.602431 1.086331 2.103997 6 7 8 9 6 H 0.000000 7 H 2.489221 0.000000 8 H 3.445726 5.263536 0.000000 9 H 3.085425 1.860802 4.506891 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 8 0 -1.527117 -0.767394 0.000073 2 6 0 -0.477468 0.095220 -0.000026 3 8 0 -0.621987 1.300570 -0.000054 4 6 0 1.970119 0.038294 0.000071 5 6 0 0.815580 -0.631439 -0.000095 6 1 0 0.770817 -1.716338 -0.000253 7 1 0 2.927601 -0.473558 0.000055 8 1 0 -2.329461 -0.212576 0.000109 9 1 0 1.974488 1.124616 0.000239 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0156616 4.2373920 3.0602185 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -2.885832147204 -1.450164429523 0.000138605206 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 -2.885832147204 -1.450164429523 0.000138605206 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 -2.885832147204 -1.450164429523 0.000138605206 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -2.885832147204 -1.450164429523 0.000138605206 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.902282896193 0.179939438472 -0.000048339936 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.902282896193 0.179939438472 -0.000048339936 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.902282896193 0.179939438472 -0.000048339936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.902282896193 0.179939438472 -0.000048339936 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -1.175385573393 2.457720928506 -0.000102859478 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 O3 Shell 10 SP 3 bf 32 - 35 -1.175385573393 2.457720928506 -0.000102859478 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 O3 Shell 11 SP 1 bf 36 - 39 -1.175385573393 2.457720928506 -0.000102859478 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -1.175385573393 2.457720928506 -0.000102859478 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.722985211105 0.072365689893 0.000133349956 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.722985211105 0.072365689893 0.000133349956 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.722985211105 0.072365689893 0.000133349956 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.722985211105 0.072365689893 0.000133349956 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.541222039240 -1.193247682980 -0.000180183446 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.541222039240 -1.193247682980 -0.000180183446 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.541222039240 -1.193247682980 -0.000180183446 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.541222039240 -1.193247682980 -0.000180183446 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 1.456633432924 -3.243409631460 -0.000477476884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 1.456633432924 -3.243409631460 -0.000477476884 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 5.532363534315 -0.894894210009 0.000103709884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 5.532363534315 -0.894894210009 0.000103709884 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -4.402043620653 -0.401709958211 0.000206319653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -4.402043620653 -0.401709958211 0.000206319653 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.731242293287 2.125217135507 0.000452522082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.731242293287 2.125217135507 0.000452522082 0.1612777588D+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 161.9564094351 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) = -267.160721342 A.U. after 15 cycles Convg = 0.3074D-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. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.86D-15 Conv= 1.00D-12. Inverted reduced A of dimension 156 with in-core refinement. Isotropic polarizability for W= 0.000000 35.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.19712 -19.13740 -10.32215 -10.21153 -10.20979 Alpha occ. eigenvalues -- -1.10386 -1.01290 -0.79670 -0.67081 -0.56597 Alpha occ. eigenvalues -- -0.51609 -0.48009 -0.44491 -0.43912 -0.41297 Alpha occ. eigenvalues -- -0.38044 -0.32160 -0.28706 -0.27827 Alpha virt. eigenvalues -- -0.04950 0.07812 0.08532 0.11424 0.14008 Alpha virt. eigenvalues -- 0.18377 0.25804 0.30601 0.33081 0.33401 Alpha virt. eigenvalues -- 0.51249 0.51559 0.55901 0.59239 0.62650 Alpha virt. eigenvalues -- 0.64371 0.64892 0.68936 0.75458 0.81019 Alpha virt. eigenvalues -- 0.83963 0.85406 0.88743 0.90414 0.91465 Alpha virt. eigenvalues -- 0.95876 1.02233 1.03180 1.08526 1.15886 Alpha virt. eigenvalues -- 1.20835 1.31898 1.32390 1.37613 1.47301 Alpha virt. eigenvalues -- 1.48144 1.63990 1.69207 1.73079 1.77872 Alpha virt. eigenvalues -- 1.80981 1.81275 1.89323 1.92114 2.02722 Alpha virt. eigenvalues -- 2.03132 2.06510 2.16219 2.30526 2.31333 Alpha virt. eigenvalues -- 2.43422 2.48620 2.51604 2.64832 2.67113 Alpha virt. eigenvalues -- 2.75548 2.90777 3.04303 3.13186 3.81186 Alpha virt. eigenvalues -- 4.04889 4.16482 4.29744 4.47617 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19712 -19.13740 -10.32215 -10.21153 -10.20979 1 1 O 1S 0.99271 0.00012 -0.00003 -0.00004 0.00001 2 2S 0.02579 0.00019 0.00032 -0.00021 -0.00001 3 2PX -0.00019 0.00005 -0.00012 -0.00003 0.00000 4 2PY 0.00095 -0.00004 0.00002 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01314 -0.00133 -0.00066 0.00116 -0.00027 7 3PX 0.00098 -0.00062 -0.00028 0.00040 -0.00009 8 3PY 0.00038 0.00022 -0.00162 0.00016 0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00813 0.00012 -0.00027 -0.00007 0.00008 11 4YY -0.00822 0.00007 -0.00031 -0.00012 0.00007 12 4ZZ -0.00816 0.00007 0.00044 -0.00014 0.00000 13 4XY 0.00004 -0.00002 -0.00049 0.00002 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 -0.00003 0.99295 -0.00038 -0.00137 17 2S 0.00041 0.00036 0.04827 -0.00022 -0.00030 18 2PX -0.00026 -0.00001 -0.00081 -0.00008 -0.00022 19 2PY -0.00020 -0.00008 0.00010 0.00004 0.00015 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00177 -0.00267 -0.00772 0.00144 0.00535 22 3PX 0.00135 0.00049 -0.00407 0.00137 0.00235 23 3PY 0.00244 -0.00536 0.00492 0.00071 -0.00051 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00007 -0.00883 -0.00007 -0.00043 26 4YY 0.00013 -0.00096 -0.00807 -0.00012 -0.00034 27 4ZZ 0.00000 -0.00009 -0.00954 -0.00008 -0.00015 28 4XY 0.00002 0.00014 0.00011 0.00001 0.00024 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00003 0.99266 -0.00005 0.00003 0.00003 32 2S 0.00027 0.02534 0.00079 0.00013 0.00009 33 2PX 0.00006 0.00011 -0.00007 0.00001 0.00001 34 2PY 0.00001 -0.00117 -0.00002 -0.00001 -0.00004 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 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-0.00119 83 2S 0.02251 -0.00001 0.04350 0.00000 -0.00323 56 57 58 59 60 56 4YY 0.00169 57 4ZZ -0.00001 0.00099 58 4XY 0.00000 0.00000 0.00111 59 4XZ 0.00000 0.00000 0.00000 0.00044 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 61 5 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 62 2S -0.00052 -0.00045 0.00176 0.00000 0.00000 63 2PX -0.00050 -0.00086 0.00226 0.00000 0.00000 64 2PY -0.00034 -0.00029 -0.00003 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00199 0.00068 66 3S -0.00031 -0.00035 0.00052 0.00000 0.00000 67 3PX -0.00016 -0.00051 0.00004 0.00000 0.00000 68 3PY -0.00054 -0.00005 0.00019 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00115 0.00040 70 4XX -0.00021 -0.00002 -0.00019 0.00000 0.00000 71 4YY 0.00007 0.00001 0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 73 4XY 0.00001 -0.00004 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00006 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 76 6 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 77 2S 0.00109 0.00008 0.00013 0.00000 0.00000 78 7 H 1S -0.00082 -0.00071 0.00311 0.00000 0.00000 79 2S -0.00201 -0.00067 0.00059 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00736 -0.00068 0.00000 0.00000 0.00000 83 2S 0.00543 -0.00056 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05308 62 2S -0.01406 0.32918 63 2PX 0.00000 0.00000 0.41238 64 2PY 0.00000 0.00000 0.00000 0.42443 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.34144 66 3S -0.03124 0.21936 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.06629 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07186 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.13099 70 4XX -0.00135 -0.00222 0.00000 0.00000 0.00000 71 4YY -0.00162 0.00179 0.00000 0.00000 0.00000 72 4ZZ -0.00092 -0.01114 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00204 0.03209 0.00018 0.09958 0.00000 77 2S -0.00096 0.01073 0.00009 0.06042 0.00000 78 7 H 1S 0.00000 -0.00025 -0.00070 -0.00001 0.00000 79 2S 0.00025 -0.00373 -0.00744 -0.00003 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00028 0.00091 0.00003 0.00000 82 9 H 1S 0.00000 -0.00025 -0.00029 -0.00050 0.00000 83 2S 0.00022 -0.00395 -0.00164 -0.00777 0.00000 66 67 68 69 70 66 3S 0.34523 67 3PX 0.00000 0.05508 68 3PY 0.00000 0.00000 0.05462 69 3PZ 0.00000 0.00000 0.00000 0.15652 70 4XX -0.00146 0.00000 0.00000 0.00000 0.00122 71 4YY 0.00217 0.00000 0.00000 0.00000 -0.00030 72 4ZZ -0.00740 0.00000 0.00000 0.00000 0.00009 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.04244 -0.00016 0.04605 0.00000 -0.00117 77 2S 0.01590 -0.00039 0.04059 0.00000 -0.00306 78 7 H 1S -0.00239 -0.00005 0.00015 0.00000 0.00017 79 2S -0.00926 -0.00231 0.00027 0.00000 0.00100 80 8 H 1S 0.00033 0.00046 0.00001 0.00000 0.00000 81 2S 0.00437 0.00401 0.00033 0.00000 0.00000 82 9 H 1S -0.00038 -0.00184 -0.00079 0.00000 -0.00003 83 2S -0.00701 -0.00176 -0.00974 0.00000 -0.00054 71 72 73 74 75 71 4YY 0.00185 72 4ZZ -0.00002 0.00088 73 4XY 0.00000 0.00000 0.00102 74 4XZ 0.00000 0.00000 0.00000 0.00040 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 76 6 H 1S 0.00754 -0.00073 0.00006 0.00000 0.00000 77 2S 0.00622 -0.00066 0.00001 0.00000 0.00000 78 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 79 2S -0.00039 0.00008 -0.00005 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00012 0.00000 0.00008 0.00000 0.00000 83 2S 0.00112 0.00004 0.00019 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21483 77 2S 0.10411 0.13668 78 7 H 1S -0.00001 -0.00081 0.21411 79 2S -0.00086 -0.00364 0.10161 0.12500 80 8 H 1S 0.00000 -0.00002 0.00000 0.00000 0.19034 81 2S 0.00000 -0.00044 0.00000 0.00000 0.05433 82 9 H 1S 0.00000 0.00039 -0.00050 -0.00804 0.00000 83 2S 0.00041 0.00414 -0.00697 -0.02008 0.00000 81 82 83 81 2S 0.06038 82 9 H 1S 0.00000 0.21134 83 2S -0.00003 0.09311 0.11571 Gross orbital populations: 1 1 1 O 1S 1.99237 2 2S 0.90815 3 2PX 0.84000 4 2PY 1.01061 5 2PZ 1.07645 6 3S 0.96831 7 3PX 0.42993 8 3PY 0.59597 9 3PZ 0.72637 10 4XX 0.02084 11 4YY -0.00121 12 4ZZ -0.01179 13 4XY 0.01488 14 4XZ 0.00110 15 4YZ 0.00413 16 2 C 1S 1.99202 17 2S 0.73378 18 2PX 0.69703 19 2PY 0.72953 20 2PZ 0.50379 21 3S 0.27527 22 3PX 0.15520 23 3PY -0.00205 24 3PZ 0.28445 25 4XX -0.00042 26 4YY 0.01657 27 4ZZ -0.02960 28 4XY 0.05512 29 4XZ 0.00982 30 4YZ 0.02386 31 3 O 1S 1.99243 32 2S 0.90294 33 2PX 1.09706 34 2PY 0.91886 35 2PZ 0.86124 36 3S 1.03728 37 3PX 0.66557 38 3PY 0.43704 39 3PZ 0.56747 40 4XX -0.01361 41 4YY -0.00011 42 4ZZ -0.01061 43 4XY 0.00710 44 4XZ 0.00021 45 4YZ 0.01037 46 4 C 1S 1.99176 47 2S 0.71317 48 2PX 0.77144 49 2PY 0.76429 50 2PZ 0.50913 51 3S 0.60405 52 3PX 0.25685 53 3PY 0.28155 54 3PZ 0.39596 55 4XX 0.00980 56 4YY 0.01336 57 4ZZ -0.02555 58 4XY 0.00932 59 4XZ 0.00375 60 4YZ 0.00128 61 5 C 1S 1.99182 62 2S 0.71137 63 2PX 0.74729 64 2PY 0.75234 65 2PZ 0.57974 66 3S 0.52925 67 3PX 0.15079 68 3PY 0.21339 69 3PZ 0.43510 70 4XX 0.00216 71 4YY 0.01312 72 4ZZ -0.02383 73 4XY 0.01039 74 4XZ 0.00381 75 4YZ 0.00197 76 6 H 1S 0.52856 77 2S 0.31313 78 7 H 1S 0.52827 79 2S 0.31133 80 8 H 1S 0.46412 81 2S 0.12581 82 9 H 1S 0.52282 83 2S 0.29337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.258965 0.269231 -0.089959 0.004156 -0.085388 0.002011 2 C 0.269231 4.290435 0.590857 -0.025747 0.359421 -0.027016 3 O -0.089959 0.590857 8.038036 -0.000871 -0.090376 0.002924 4 C 0.004156 -0.025747 -0.000871 5.034028 0.611804 -0.047823 5 C -0.085388 0.359421 -0.090376 0.611804 5.019242 0.352707 6 H 0.002011 -0.027016 0.002924 -0.047823 0.352707 0.559731 7 H -0.000057 0.004363 0.000275 0.358321 -0.024714 -0.005329 8 H 0.216845 -0.007476 0.011352 -0.000402 0.010719 -0.000463 9 H 0.000301 -0.009699 0.011014 0.366699 -0.034715 0.004945 7 8 9 1 O -0.000057 0.216845 0.000301 2 C 0.004363 -0.007476 -0.009699 3 O 0.000275 0.011352 0.011014 4 C 0.358321 -0.000402 0.366699 5 C -0.024714 0.010719 -0.034715 6 H -0.005329 -0.000463 0.004945 7 H 0.542335 0.000004 -0.035599 8 H 0.000004 0.359378 -0.000029 9 H -0.035599 -0.000029 0.513276 Mulliken atomic charges: 1 1 O -0.576106 2 C 0.555630 3 O -0.473253 4 C -0.300165 5 C -0.118699 6 H 0.158314 7 H 0.160402 8 H 0.410073 9 H 0.183806 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.166034 2 C 0.555630 3 O -0.473253 4 C 0.044042 5 C 0.039614 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.710932 2 C 1.172515 3 O -0.715757 4 C 0.010484 5 C -0.191398 6 H 0.036054 7 H 0.038983 8 H 0.291998 9 H 0.068054 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.418934 2 C 1.172515 3 O -0.715757 4 C 0.117521 5 C -0.155345 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 397.0264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5050 Y= -1.3278 Z= 0.0001 Tot= 1.4205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7822 YY= -31.9627 ZZ= -29.4451 XY= -0.1915 XZ= 0.0000 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6145 YY= -4.5661 ZZ= -2.0484 XY= -0.1915 XZ= 0.0000 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0854 YYY= -3.3311 ZZZ= 0.0002 XYY= 3.7589 XXY= 1.5808 XXZ= 0.0015 XZZ= -5.0947 YZZ= 1.3106 YYZ= -0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.2115 YYYY= -132.5595 ZZZZ= -25.8901 XXXY= -1.6832 XXXZ= -0.0014 YYYX= 2.5491 YYYZ= 0.0014 ZZZX= -0.0003 ZZZY= -0.0003 XXYY= -78.8694 XXZZ= -62.7663 YYZZ= -26.7386 XXYZ= 0.0008 YYXZ= -0.0001 ZZXY= 0.7774 N-N= 1.619564094351D+02 E-N=-9.491440787000D+02 KE= 2.647738523404D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19712 29.02615 2 (A)--O -19.13740 29.02608 3 (A)--O -10.32215 15.88719 4 (A)--O -10.21153 15.87578 5 (A)--O -10.20979 15.88279 6 (A)--O -1.10386 2.48999 7 (A)--O -1.01290 2.83250 8 (A)--O -0.79670 1.61368 9 (A)--O -0.67081 1.69804 10 (A)--O -0.56597 1.70821 11 (A)--O -0.51609 1.32519 12 (A)--O -0.48009 2.26826 13 (A)--O -0.44491 1.64090 14 (A)--O -0.43912 1.61516 15 (A)--O -0.41297 1.82047 16 (A)--O -0.38044 1.68331 17 (A)--O -0.32160 2.24580 18 (A)--O -0.28706 1.35047 19 (A)--O -0.27827 2.39696 20 (A)--V -0.04950 1.61529 21 (A)--V 0.07812 1.34328 22 (A)--V 0.08532 1.98460 23 (A)--V 0.11424 0.98871 24 (A)--V 0.14008 1.08604 25 (A)--V 0.18377 1.40627 26 (A)--V 0.25804 2.49181 27 (A)--V 0.30601 1.67867 28 (A)--V 0.33081 1.80315 29 (A)--V 0.33401 1.58420 30 (A)--V 0.51249 1.97647 31 (A)--V 0.51559 2.23830 32 (A)--V 0.55901 1.93326 33 (A)--V 0.59239 2.10212 34 (A)--V 0.62650 1.82257 35 (A)--V 0.64371 2.17546 36 (A)--V 0.64892 2.51264 37 (A)--V 0.68936 3.13155 38 (A)--V 0.75458 2.64617 39 (A)--V 0.81019 2.77614 40 (A)--V 0.83963 2.81248 41 (A)--V 0.85406 2.50285 42 (A)--V 0.88743 2.77951 43 (A)--V 0.90414 2.75432 44 (A)--V 0.91465 3.49690 45 (A)--V 0.95876 2.54872 46 (A)--V 1.02233 2.49540 47 (A)--V 1.03180 3.41998 48 (A)--V 1.08526 2.86815 49 (A)--V 1.15886 2.44339 50 (A)--V 1.20835 2.94990 51 (A)--V 1.31898 2.46687 52 (A)--V 1.32390 2.76154 53 (A)--V 1.37613 2.56554 54 (A)--V 1.47301 2.68488 55 (A)--V 1.48144 2.70656 56 (A)--V 1.63990 2.78039 57 (A)--V 1.69207 3.14893 58 (A)--V 1.73079 2.86204 59 (A)--V 1.77872 3.16434 60 (A)--V 1.80981 3.11520 61 (A)--V 1.81275 2.85421 62 (A)--V 1.89323 3.30737 63 (A)--V 1.92114 3.38789 64 (A)--V 2.02722 3.54314 65 (A)--V 2.03132 3.29493 66 (A)--V 2.06510 3.43030 67 (A)--V 2.16219 3.52904 68 (A)--V 2.30526 3.77891 69 (A)--V 2.31333 3.56958 70 (A)--V 2.43422 3.68348 71 (A)--V 2.48620 4.32109 72 (A)--V 2.51604 4.11475 73 (A)--V 2.64832 4.40393 74 (A)--V 2.67113 3.93578 75 (A)--V 2.75548 4.80345 76 (A)--V 2.90777 4.85834 77 (A)--V 3.04303 5.14689 78 (A)--V 3.13186 4.86601 79 (A)--V 3.81186 10.42010 80 (A)--V 4.04889 10.14971 81 (A)--V 4.16482 10.18687 82 (A)--V 4.29744 11.14530 83 (A)--V 4.47617 10.46837 Total kinetic energy from orbitals= 2.647738523404D+02 Exact polarizability: 53.734 2.783 37.658 0.001 0.002 15.627 Approx polarizability: 75.709 8.478 62.831 0.003 0.002 22.179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000028382 -0.000000529 0.000030155 2 6 -0.000026385 -0.000002491 -0.000044913 3 8 0.000003957 0.000001611 -0.000003476 4 6 -0.000006137 -0.000000526 -0.000091616 5 6 0.000024801 0.000001838 0.000078170 6 1 -0.000008618 0.000000796 -0.000013190 7 1 0.000006238 -0.000000607 0.000008072 8 1 -0.000019030 0.000000141 0.000015130 9 1 -0.000003207 -0.000000233 0.000021667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091616 RMS 0.000027922 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000028( 1) -0.000001( 10) 0.000030( 19) 2 C -0.000026( 2) -0.000002( 11) -0.000045( 20) 3 O 0.000004( 3) 0.000002( 12) -0.000003( 21) 4 C -0.000006( 4) -0.000001( 13) -0.000092( 22) 5 C 0.000025( 5) 0.000002( 14) 0.000078( 23) 6 H -0.000009( 6) 0.000001( 15) -0.000013( 24) 7 H 0.000006( 7) -0.000001( 16) 0.000008( 25) 8 H -0.000019( 8) 0.000000( 17) 0.000015( 26) 9 H -0.000003( 9) 0.000000( 18) 0.000022( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000091616 RMS 0.000027922 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 161.9564094351 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 161.9564094351 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) = -267.160441767 A.U. after 10 cycles Convg = 0.4039D-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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 35.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19480 -19.13690 -10.32185 -10.21526 -10.21316 Alpha occ. eigenvalues -- -1.10211 -1.01174 -0.79968 -0.67182 -0.56717 Alpha occ. eigenvalues -- -0.51841 -0.47905 -0.44390 -0.44196 -0.41393 Alpha occ. eigenvalues -- -0.38209 -0.32026 -0.28984 -0.27765 Alpha virt. eigenvalues -- -0.05176 0.08396 0.08416 0.10858 0.13531 Alpha virt. eigenvalues -- 0.17938 0.25772 0.30339 0.32989 0.33083 Alpha virt. eigenvalues -- 0.51010 0.51335 0.55822 0.59032 0.62434 Alpha virt. eigenvalues -- 0.64095 0.64732 0.68785 0.75694 0.81175 Alpha virt. eigenvalues -- 0.83451 0.85132 0.88636 0.90208 0.91719 Alpha virt. eigenvalues -- 0.95978 1.02133 1.03283 1.08490 1.15592 Alpha virt. eigenvalues -- 1.20855 1.31815 1.32239 1.37602 1.47456 Alpha virt. eigenvalues -- 1.47926 1.63729 1.69156 1.73240 1.77972 Alpha virt. eigenvalues -- 1.81054 1.81305 1.89339 1.91906 2.02552 Alpha virt. eigenvalues -- 2.03054 2.06381 2.15952 2.30489 2.31086 Alpha virt. eigenvalues -- 2.43435 2.48582 2.51541 2.64563 2.67124 Alpha virt. eigenvalues -- 2.75648 2.90795 3.04280 3.13162 3.81412 Alpha virt. eigenvalues -- 4.04681 4.16213 4.29729 4.47529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.252074 0.272422 -0.089875 0.004236 -0.085878 0.002003 2 C 0.272422 4.286957 0.590815 -0.025288 0.356530 -0.025766 3 O -0.089875 0.590815 8.035911 -0.000836 -0.090421 0.002919 4 C 0.004236 -0.025288 -0.000836 5.040526 0.611414 -0.049110 5 C -0.085878 0.356530 -0.090421 0.611414 5.019982 0.352493 6 H 0.002003 -0.025766 0.002919 -0.049110 0.352493 0.559593 7 H -0.000058 0.004383 0.000280 0.356647 -0.024984 -0.005419 8 H 0.218951 -0.007447 0.010827 -0.000396 0.010522 -0.000445 9 H 0.000308 -0.009563 0.011350 0.365630 -0.033618 0.004984 7 8 9 1 O -0.000058 0.218951 0.000308 2 C 0.004383 -0.007447 -0.009563 3 O 0.000280 0.010827 0.011350 4 C 0.356647 -0.000396 0.365630 5 C -0.024984 0.010522 -0.033618 6 H -0.005419 -0.000445 0.004984 7 H 0.555283 0.000004 -0.036863 8 H 0.000004 0.351800 -0.000029 9 H -0.036863 -0.000029 0.516433 Mulliken atomic charges: 1 1 O -0.574184 2 C 0.556958 3 O -0.470970 4 C -0.302822 5 C -0.116040 6 H 0.158748 7 H 0.150728 8 H 0.416214 9 H 0.181368 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.157970 2 C 0.556958 3 O -0.470970 4 C 0.029274 5 C 0.042708 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.709878 2 C 1.165431 3 O -0.711301 4 C 0.000535 5 C -0.177956 6 H 0.036040 7 H 0.030509 8 H 0.300287 9 H 0.066333 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.409591 2 C 1.165431 3 O -0.711301 4 C 0.097377 5 C -0.141916 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 397.2000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2472 Y= -1.3413 Z= 0.0001 Tot= 1.3639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0297 YY= -31.9421 ZZ= -29.4518 XY= -0.1711 XZ= 0.0000 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4449 YY= -4.4676 ZZ= -1.9773 XY= -0.1711 XZ= 0.0000 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0520 YYY= -3.3500 ZZZ= 0.0001 XYY= 3.5447 XXY= 1.6090 XXZ= 0.0014 XZZ= -5.2283 YZZ= 1.2944 YYZ= -0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.2556 YYYY= -132.4946 ZZZZ= -25.9066 XXXY= -1.2488 XXXZ= -0.0015 YYYX= 2.5367 YYYZ= 0.0014 ZZZX= -0.0003 ZZZY= -0.0003 XXYY= -79.0365 XXZZ= -62.9521 YYZZ= -26.7243 XXYZ= 0.0007 YYXZ= -0.0001 ZZXY= 0.7766 N-N= 1.619564094351D+02 E-N=-9.491153368280D+02 KE= 2.647706828084D+02 Exact polarizability: 53.614 2.855 37.721 0.001 0.002 15.626 Approx polarizability: 75.506 8.681 63.056 0.003 0.002 22.178 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002056625 0.000813421 -0.000000806 2 6 -0.003418282 -0.000198780 -0.000002101 3 8 0.001407392 -0.000163197 0.000001548 4 6 -0.000343818 -0.000205913 -0.000000195 5 6 0.001015499 0.000076047 0.000001562 6 1 -0.000079304 -0.000042520 0.000000819 7 1 0.000092123 -0.000117470 -0.000000653 8 1 -0.000594310 -0.000199238 0.000000137 9 1 -0.000135926 0.000037650 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003418282 RMS 0.000866319 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 161.9564094351 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 161.9564094351 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) = -267.161192810 A.U. after 10 cycles Convg = 0.4099D-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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 35.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19946 -19.13790 -10.32245 -10.20784 -10.20645 Alpha occ. eigenvalues -- -1.10565 -1.01404 -0.79378 -0.66993 -0.56477 Alpha occ. eigenvalues -- -0.51384 -0.48119 -0.44596 -0.43626 -0.41227 Alpha occ. eigenvalues -- -0.37841 -0.32302 -0.28421 -0.27889 Alpha virt. eigenvalues -- -0.04731 0.07220 0.08653 0.11962 0.14496 Alpha virt. eigenvalues -- 0.18819 0.25837 0.30836 0.33125 0.33797 Alpha virt. eigenvalues -- 0.51473 0.51765 0.55994 0.59450 0.62839 Alpha virt. eigenvalues -- 0.64653 0.65053 0.69116 0.75208 0.80868 Alpha virt. eigenvalues -- 0.84465 0.85685 0.88773 0.90676 0.91209 Alpha virt. eigenvalues -- 0.95790 1.02333 1.03077 1.08569 1.16183 Alpha virt. eigenvalues -- 1.20812 1.31978 1.32545 1.37618 1.47146 Alpha virt. eigenvalues -- 1.48367 1.64241 1.69256 1.72923 1.77771 Alpha virt. eigenvalues -- 1.80907 1.81246 1.89294 1.92328 2.02890 Alpha virt. eigenvalues -- 2.03209 2.06640 2.16485 2.30558 2.31576 Alpha virt. eigenvalues -- 2.43410 2.48653 2.51674 2.65096 2.67104 Alpha virt. eigenvalues -- 2.75449 2.90759 3.04326 3.13210 3.80959 Alpha virt. eigenvalues -- 4.05088 4.16753 4.29759 4.47708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.265977 0.265959 -0.090049 0.004078 -0.084871 0.002021 2 C 0.265959 4.294308 0.590810 -0.026205 0.362146 -0.028271 3 O -0.090049 0.590810 8.040219 -0.000910 -0.090323 0.002929 4 C 0.004078 -0.026205 -0.000910 5.027983 0.611895 -0.046541 5 C -0.084871 0.362146 -0.090323 0.611895 5.018869 0.352917 6 H 0.002021 -0.028271 0.002929 -0.046541 0.352917 0.559864 7 H -0.000056 0.004342 0.000270 0.359786 -0.024445 -0.005242 8 H 0.214579 -0.007494 0.011898 -0.000408 0.010917 -0.000482 9 H 0.000295 -0.009825 0.010687 0.367743 -0.035818 0.004908 7 8 9 1 O -0.000056 0.214579 0.000295 2 C 0.004342 -0.007494 -0.009825 3 O 0.000270 0.011898 0.010687 4 C 0.359786 -0.000408 0.367743 5 C -0.024445 0.010917 -0.035818 6 H -0.005242 -0.000482 0.004908 7 H 0.529727 0.000004 -0.034361 8 H 0.000004 0.367196 -0.000029 9 H -0.034361 -0.000029 0.510150 Mulliken atomic charges: 1 1 O -0.577933 2 C 0.554230 3 O -0.475530 4 C -0.297422 5 C -0.121288 6 H 0.157898 7 H 0.169975 8 H 0.403820 9 H 0.186250 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.174113 2 C 0.554230 3 O -0.475530 4 C 0.058803 5 C 0.036610 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.711715 2 C 1.179369 3 O -0.720222 4 C 0.020436 5 C -0.204787 6 H 0.036128 7 H 0.047416 8 H 0.283557 9 H 0.069819 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.428158 2 C 1.179369 3 O -0.720222 4 C 0.137671 5 C -0.168660 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 396.8558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7634 Y= -1.3146 Z= 0.0001 Tot= 1.5202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5384 YY= -31.9834 ZZ= -29.4387 XY= -0.2114 XZ= 0.0000 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7817 YY= -4.6632 ZZ= -2.1185 XY= -0.2114 XZ= 0.0000 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1207 YYY= -3.3128 ZZZ= 0.0002 XYY= 3.9728 XXY= 1.5534 XXZ= 0.0015 XZZ= -4.9607 YZZ= 1.3265 YYZ= -0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.2311 YYYY= -132.6246 ZZZZ= -25.8743 XXXY= -2.1113 XXXZ= -0.0012 YYYX= 2.5621 YYYZ= 0.0014 ZZZX= -0.0002 ZZZY= -0.0003 XXYY= -78.7058 XXZZ= -62.5831 YYZZ= -26.7530 XXYZ= 0.0008 YYXZ= 0.0000 ZZXY= 0.7783 N-N= 1.619564094351D+02 E-N=-9.491725621438D+02 KE= 2.647770470447D+02 Exact polarizability: 53.873 2.708 37.597 0.001 0.002 15.627 Approx polarizability: 75.946 8.268 62.613 0.003 0.002 22.179 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002041874 -0.000761452 -0.000000567 2 6 0.003410034 0.000084417 -0.000002460 3 8 -0.001427258 0.000192129 0.000001689 4 6 0.000241956 0.000101923 -0.000000134 5 6 -0.000981726 0.000049124 0.000001440 6 1 0.000068821 0.000009565 0.000000899 7 1 -0.000054856 0.000127256 -0.000000640 8 1 0.000607408 0.000206821 0.000000083 9 1 0.000177495 -0.000009783 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410034 RMS 0.000859823 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 161.9564094351 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 161.9564094351 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) = -267.161775715 A.U. after 10 cycles Convg = 0.4310D-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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 35.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19667 -19.13843 -10.32267 -10.21109 -10.20882 Alpha occ. eigenvalues -- -1.10392 -1.01355 -0.79606 -0.67035 -0.56539 Alpha occ. eigenvalues -- -0.51550 -0.48062 -0.44508 -0.43871 -0.41273 Alpha occ. eigenvalues -- -0.38019 -0.32160 -0.28680 -0.27938 Alpha virt. eigenvalues -- -0.04945 0.07812 0.08541 0.11726 0.13888 Alpha virt. eigenvalues -- 0.18597 0.25778 0.30663 0.33039 0.33376 Alpha virt. eigenvalues -- 0.51267 0.51676 0.56009 0.59239 0.62609 Alpha virt. eigenvalues -- 0.64490 0.64872 0.68903 0.75533 0.80869 Alpha virt. eigenvalues -- 0.83961 0.85656 0.88720 0.90475 0.91534 Alpha virt. eigenvalues -- 0.95996 1.02146 1.03004 1.08415 1.16012 Alpha virt. eigenvalues -- 1.20921 1.31913 1.32454 1.37611 1.47262 Alpha virt. eigenvalues -- 1.48178 1.64020 1.69193 1.73159 1.77790 Alpha virt. eigenvalues -- 1.80926 1.81139 1.89322 1.92159 2.02723 Alpha virt. eigenvalues -- 2.03160 2.06529 2.16219 2.30587 2.31353 Alpha virt. eigenvalues -- 2.43440 2.48656 2.51632 2.64866 2.67042 Alpha virt. eigenvalues -- 2.75611 2.90647 3.04261 3.13167 3.81221 Alpha virt. eigenvalues -- 4.04927 4.16493 4.29676 4.47632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.250099 0.272126 -0.089965 0.004168 -0.084766 0.001834 2 C 0.272126 4.288554 0.589217 -0.026110 0.361402 -0.026603 3 O -0.089965 0.589217 8.048169 -0.000949 -0.090698 0.002876 4 C 0.004168 -0.026110 -0.000949 5.036137 0.611571 -0.046828 5 C -0.084766 0.361402 -0.090698 0.611571 5.013777 0.354322 6 H 0.001834 -0.026603 0.002876 -0.046828 0.354322 0.547443 7 H -0.000056 0.004304 0.000274 0.358621 -0.023496 -0.005194 8 H 0.216542 -0.007462 0.011216 -0.000408 0.010728 -0.000445 9 H 0.000303 -0.009922 0.011192 0.365633 -0.035445 0.004937 7 8 9 1 O -0.000056 0.216542 0.000303 2 C 0.004304 -0.007462 -0.009922 3 O 0.000274 0.011216 0.011192 4 C 0.358621 -0.000408 0.365633 5 C -0.023496 0.010728 -0.035445 6 H -0.005194 -0.000445 0.004937 7 H 0.537537 0.000004 -0.036214 8 H 0.000004 0.360910 -0.000029 9 H -0.036214 -0.000029 0.524013 Mulliken atomic charges: 1 1 O -0.570285 2 C 0.554493 3 O -0.481332 4 C -0.301835 5 C -0.117395 6 H 0.167659 7 H 0.164220 8 H 0.408943 9 H 0.175531 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.161342 2 C 0.554493 3 O -0.481332 4 C 0.037917 5 C 0.050264 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.705564 2 C 1.176669 3 O -0.725884 4 C 0.009159 5 C -0.192489 6 H 0.043473 7 H 0.041679 8 H 0.290917 9 H 0.062041 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.414647 2 C 1.176669 3 O -0.725884 4 C 0.112879 5 C -0.149017 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 397.0215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4915 Y= -1.5085 Z= 0.0001 Tot= 1.5866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7850 YY= -31.9563 ZZ= -29.4421 XY= -0.2489 XZ= 0.0000 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6094 YY= -4.5618 ZZ= -2.0476 XY= -0.2489 XZ= 0.0000 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.1417 YYY= -3.9256 ZZZ= 0.0002 XYY= 3.7837 XXY= 1.1828 XXZ= 0.0014 XZZ= -5.1077 YZZ= 1.2376 YYZ= -0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.0316 YYYY= -132.4186 ZZZZ= -25.8831 XXXY= -2.1397 XXXZ= -0.0014 YYYX= 2.3485 YYYZ= 0.0015 ZZZX= -0.0003 ZZZY= -0.0003 XXYY= -78.8661 XXZZ= -62.7876 YYZZ= -26.7332 XXYZ= 0.0007 YYXZ= -0.0001 ZZXY= 0.7518 N-N= 1.619564094351D+02 E-N=-9.491483663244D+02 KE= 2.647738550774D+02 Exact polarizability: 53.808 2.845 37.619 0.001 0.002 15.623 Approx polarizability: 75.912 8.617 62.711 0.003 0.002 22.172 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001001065 0.001265684 -0.000000777 2 6 -0.000436564 -0.002600503 -0.000002133 3 8 -0.000323116 0.001942815 0.000001581 4 6 0.000004298 -0.000187744 -0.000000231 5 6 -0.000061110 -0.000103399 0.000001426 6 1 0.000007188 0.000087387 0.000000904 7 1 -0.000082326 -0.000054786 -0.000000621 8 1 -0.000084023 -0.000402054 0.000000117 9 1 -0.000025413 0.000052601 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600503 RMS 0.000711689 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 161.9564094351 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 161.9564094351 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) = -267.159801449 A.U. after 10 cycles Convg = 0.4429D-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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 35.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19759 -19.13639 -10.32164 -10.21201 -10.21075 Alpha occ. eigenvalues -- -1.10383 -1.01224 -0.79736 -0.67129 -0.56657 Alpha occ. eigenvalues -- -0.51673 -0.47962 -0.44476 -0.43952 -0.41317 Alpha occ. eigenvalues -- -0.38066 -0.32162 -0.28730 -0.27717 Alpha virt. eigenvalues -- -0.04957 0.07812 0.08522 0.11109 0.14104 Alpha virt. eigenvalues -- 0.18186 0.25832 0.30537 0.33120 0.33433 Alpha virt. eigenvalues -- 0.51230 0.51439 0.55792 0.59238 0.62691 Alpha virt. eigenvalues -- 0.64253 0.64911 0.68969 0.75377 0.81163 Alpha virt. eigenvalues -- 0.83954 0.85161 0.88769 0.90360 0.91392 Alpha virt. eigenvalues -- 0.95760 1.02322 1.03357 1.08632 1.15761 Alpha virt. eigenvalues -- 1.20752 1.31883 1.32327 1.37613 1.47338 Alpha virt. eigenvalues -- 1.48110 1.63958 1.69220 1.72998 1.77953 Alpha virt. eigenvalues -- 1.81035 1.81411 1.89323 1.92069 2.02720 Alpha virt. eigenvalues -- 2.03104 2.06491 2.16217 2.30464 2.31313 Alpha virt. eigenvalues -- 2.43403 2.48583 2.51576 2.64797 2.67185 Alpha virt. eigenvalues -- 2.75483 2.90905 3.04346 3.13204 3.81150 Alpha virt. eigenvalues -- 4.04849 4.16471 4.29812 4.47603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.267838 0.266319 -0.089946 0.004144 -0.086025 0.002192 2 C 0.266319 4.292534 0.592398 -0.025383 0.357379 -0.027431 3 O -0.089946 0.592398 8.027967 -0.000800 -0.090045 0.002973 4 C 0.004144 -0.025383 -0.000800 5.032044 0.612046 -0.048849 5 C -0.086025 0.357379 -0.090045 0.612046 5.024882 0.350885 6 H 0.002192 -0.027431 0.002973 -0.048849 0.350885 0.572382 7 H -0.000058 0.004423 0.000276 0.358004 -0.025945 -0.005470 8 H 0.217142 -0.007488 0.011485 -0.000396 0.010712 -0.000483 9 H 0.000300 -0.009489 0.010839 0.367603 -0.033984 0.004955 7 8 9 1 O -0.000058 0.217142 0.000300 2 C 0.004423 -0.007488 -0.009489 3 O 0.000276 0.011485 0.010839 4 C 0.358004 -0.000396 0.367603 5 C -0.025945 0.010712 -0.033984 6 H -0.005470 -0.000483 0.004955 7 H 0.547172 0.000004 -0.034990 8 H 0.000004 0.357847 -0.000029 9 H -0.034990 -0.000029 0.502797 Mulliken atomic charges: 1 1 O -0.581906 2 C 0.556739 3 O -0.465147 4 C -0.298414 5 C -0.119905 6 H 0.148846 7 H 0.156583 8 H 0.411205 9 H 0.191999 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.170700 2 C 0.556739 3 O -0.465147 4 C 0.050168 5 C 0.028941 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.716268 2 C 1.168371 3 O -0.705610 4 C 0.011758 5 C -0.190242 6 H 0.028572 7 H 0.036316 8 H 0.293089 9 H 0.074014 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.423179 2 C 1.168371 3 O -0.705610 4 C 0.122088 5 C -0.161670 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 397.0329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5182 Y= -1.1468 Z= 0.0001 Tot= 1.2584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7795 YY= -31.9709 ZZ= -29.4483 XY= -0.1343 XZ= 0.0000 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6201 YY= -4.5714 ZZ= -2.0487 XY= -0.1343 XZ= 0.0000 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0307 YYY= -2.7342 ZZZ= 0.0002 XYY= 3.7318 XXY= 1.9780 XXZ= 0.0015 XZZ= -5.0818 YZZ= 1.3836 YYZ= -0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.3950 YYYY= -132.7135 ZZZZ= -25.8975 XXXY= -1.2286 XXXZ= -0.0013 YYYX= 2.7500 YYYZ= 0.0014 ZZZX= -0.0003 ZZZY= -0.0003 XXYY= -78.8766 XXZZ= -62.7454 YYZZ= -26.7449 XXYZ= 0.0008 YYXZ= 0.0000 ZZXY= 0.8030 N-N= 1.619564094351D+02 E-N=-9.491395279960D+02 KE= 2.647738193430D+02 Exact polarizability: 53.660 2.721 37.700 0.001 0.002 15.629 Approx polarizability: 75.510 8.339 62.957 0.003 0.002 22.185 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000993629 -0.001199926 -0.000000594 2 6 0.000401380 0.002487686 -0.000002427 3 8 0.000310775 -0.001905947 0.000001655 4 6 -0.000135944 0.000050479 -0.000000102 5 6 0.000148061 0.000255474 0.000001582 6 1 -0.000015428 -0.000148715 0.000000811 7 1 0.000090723 0.000070915 -0.000000672 8 1 0.000129891 0.000395151 0.000000103 9 1 0.000064171 -0.000005117 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487686 RMS 0.000689257 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 161.9564094351 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 161.9564094351 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) = -267.160749148 A.U. after 8 cycles Convg = 0.4811D-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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 35.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19712 -19.13740 -10.32215 -10.21153 -10.20979 Alpha occ. eigenvalues -- -1.10387 -1.01290 -0.79670 -0.67081 -0.56597 Alpha occ. eigenvalues -- -0.51610 -0.48009 -0.44491 -0.43912 -0.41297 Alpha occ. eigenvalues -- -0.38044 -0.32160 -0.28706 -0.27827 Alpha virt. eigenvalues -- -0.04950 0.07812 0.08531 0.11424 0.14008 Alpha virt. eigenvalues -- 0.18377 0.25804 0.30601 0.33081 0.33401 Alpha virt. eigenvalues -- 0.51246 0.51558 0.55903 0.59237 0.62652 Alpha virt. eigenvalues -- 0.64364 0.64900 0.68937 0.75458 0.81019 Alpha virt. eigenvalues -- 0.83963 0.85406 0.88743 0.90414 0.91466 Alpha virt. eigenvalues -- 0.95876 1.02233 1.03180 1.08526 1.15887 Alpha virt. eigenvalues -- 1.20835 1.31898 1.32390 1.37613 1.47301 Alpha virt. eigenvalues -- 1.48144 1.63990 1.69207 1.73079 1.77872 Alpha virt. eigenvalues -- 1.80981 1.81275 1.89323 1.92114 2.02722 Alpha virt. eigenvalues -- 2.03132 2.06510 2.16219 2.30526 2.31333 Alpha virt. eigenvalues -- 2.43422 2.48620 2.51604 2.64832 2.67113 Alpha virt. eigenvalues -- 2.75548 2.90777 3.04303 3.13185 3.81186 Alpha virt. eigenvalues -- 4.04889 4.16482 4.29744 4.47617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.258983 0.269206 -0.089955 0.004156 -0.085387 0.002011 2 C 0.269206 4.290539 0.590810 -0.025747 0.359402 -0.027015 3 O -0.089955 0.590810 8.038071 -0.000871 -0.090374 0.002924 4 C 0.004156 -0.025747 -0.000871 5.034053 0.611791 -0.047825 5 C -0.085387 0.359402 -0.090374 0.611791 5.019270 0.352707 6 H 0.002011 -0.027015 0.002924 -0.047825 0.352707 0.559728 7 H -0.000057 0.004363 0.000275 0.358320 -0.024715 -0.005329 8 H 0.216845 -0.007476 0.011352 -0.000402 0.010719 -0.000463 9 H 0.000301 -0.009699 0.011014 0.366699 -0.034716 0.004945 7 8 9 1 O -0.000057 0.216845 0.000301 2 C 0.004363 -0.007476 -0.009699 3 O 0.000275 0.011352 0.011014 4 C 0.358320 -0.000402 0.366699 5 C -0.024715 0.010719 -0.034716 6 H -0.005329 -0.000463 0.004945 7 H 0.542333 0.000004 -0.035599 8 H 0.000004 0.359377 -0.000029 9 H -0.035599 -0.000029 0.513276 Mulliken atomic charges: 1 1 O -0.576103 2 C 0.555616 3 O -0.473246 4 C -0.300174 5 C -0.118697 6 H 0.158317 7 H 0.160405 8 H 0.410074 9 H 0.183807 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.166030 2 C 0.555616 3 O -0.473246 4 C 0.044039 5 C 0.039620 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.710936 2 C 1.172548 3 O -0.715768 4 C 0.010432 5 C -0.191415 6 H 0.036076 7 H 0.038999 8 H 0.292002 9 H 0.068061 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.418934 2 C 1.172548 3 O -0.715768 4 C 0.117492 5 C -0.155339 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 397.0265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5050 Y= -1.3278 Z= -0.0749 Tot= 1.4225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7822 YY= -31.9627 ZZ= -29.4452 XY= -0.1915 XZ= -0.0229 YZ= 0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6145 YY= -4.5660 ZZ= -2.0485 XY= -0.1915 XZ= -0.0229 YZ= 0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0853 YYY= -3.3311 ZZZ= -0.0835 XYY= 3.7589 XXY= 1.5808 XXZ= -0.1568 XZZ= -5.0947 YZZ= 1.3106 YYZ= -0.0638 XYZ= 0.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.2113 YYYY= -132.5593 ZZZZ= -25.8904 XXXY= -1.6833 XXXZ= -0.1722 YYYX= 2.5490 YYYZ= -0.0076 ZZZX= -0.0307 ZZZY= 0.0049 XXYY= -78.8694 XXZZ= -62.7666 YYZZ= -26.7386 XXYZ= 0.0182 YYXZ= 0.0035 ZZXY= 0.7774 N-N= 1.619564094351D+02 E-N=-9.491440426642D+02 KE= 2.647738368073D+02 Exact polarizability: 53.733 2.783 37.658 0.001 -0.002 15.626 Approx polarizability: 75.709 8.478 62.831 0.002 -0.012 22.179 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004552 0.000041141 0.000747491 2 6 -0.000017701 -0.000049563 -0.000691227 3 8 -0.000005572 0.000002001 0.000717713 4 6 -0.000065258 -0.000062975 0.000352509 5 6 0.000043684 0.000068352 0.000267432 6 1 -0.000004575 -0.000015686 -0.000247576 7 1 0.000002597 0.000009375 -0.000232326 8 1 0.000023897 -0.000004825 -0.000655737 9 1 0.000018377 0.000012179 -0.000258278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747491 RMS 0.000296908 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 161.9564094351 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 161.9564094351 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) = -267.160749338 A.U. after 8 cycles Convg = 0.4221D-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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 35.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19712 -19.13740 -10.32215 -10.21153 -10.20979 Alpha occ. eigenvalues -- -1.10387 -1.01290 -0.79670 -0.67081 -0.56597 Alpha occ. eigenvalues -- -0.51610 -0.48009 -0.44491 -0.43912 -0.41297 Alpha occ. eigenvalues -- -0.38044 -0.32160 -0.28706 -0.27827 Alpha virt. eigenvalues -- -0.04950 0.07812 0.08531 0.11424 0.14008 Alpha virt. eigenvalues -- 0.18377 0.25804 0.30601 0.33081 0.33401 Alpha virt. eigenvalues -- 0.51246 0.51558 0.55903 0.59237 0.62652 Alpha virt. eigenvalues -- 0.64364 0.64900 0.68937 0.75458 0.81019 Alpha virt. eigenvalues -- 0.83963 0.85406 0.88743 0.90414 0.91466 Alpha virt. eigenvalues -- 0.95876 1.02233 1.03180 1.08526 1.15887 Alpha virt. eigenvalues -- 1.20835 1.31898 1.32390 1.37613 1.47301 Alpha virt. eigenvalues -- 1.48144 1.63990 1.69207 1.73079 1.77872 Alpha virt. eigenvalues -- 1.80981 1.81275 1.89323 1.92114 2.02722 Alpha virt. eigenvalues -- 2.03132 2.06510 2.16219 2.30526 2.31333 Alpha virt. eigenvalues -- 2.43422 2.48620 2.51604 2.64832 2.67113 Alpha virt. eigenvalues -- 2.75548 2.90777 3.04303 3.13185 3.81186 Alpha virt. eigenvalues -- 4.04889 4.16482 4.29744 4.47617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.258981 0.269207 -0.089955 0.004156 -0.085387 0.002011 2 C 0.269207 4.290538 0.590809 -0.025747 0.359402 -0.027015 3 O -0.089955 0.590809 8.038072 -0.000871 -0.090374 0.002924 4 C 0.004156 -0.025747 -0.000871 5.034051 0.611791 -0.047825 5 C -0.085387 0.359402 -0.090374 0.611791 5.019273 0.352706 6 H 0.002011 -0.027015 0.002924 -0.047825 0.352706 0.559732 7 H -0.000057 0.004363 0.000275 0.358320 -0.024715 -0.005329 8 H 0.216845 -0.007476 0.011352 -0.000402 0.010719 -0.000463 9 H 0.000301 -0.009699 0.011014 0.366699 -0.034716 0.004945 7 8 9 1 O -0.000057 0.216845 0.000301 2 C 0.004363 -0.007476 -0.009699 3 O 0.000275 0.011352 0.011014 4 C 0.358320 -0.000402 0.366699 5 C -0.024715 0.010719 -0.034716 6 H -0.005329 -0.000463 0.004945 7 H 0.542333 0.000004 -0.035598 8 H 0.000004 0.359376 -0.000029 9 H -0.035598 -0.000029 0.513272 Mulliken atomic charges: 1 1 O -0.576103 2 C 0.555617 3 O -0.473247 4 C -0.300172 5 C -0.118699 6 H 0.158314 7 H 0.160405 8 H 0.410074 9 H 0.183810 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.166028 2 C 0.555617 3 O -0.473247 4 C 0.044043 5 C 0.039615 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.710935 2 C 1.172548 3 O -0.715769 4 C 0.010434 5 C -0.191417 6 H 0.036074 7 H 0.038999 8 H 0.292003 9 H 0.068063 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.418932 2 C 1.172548 3 O -0.715769 4 C 0.117496 5 C -0.155343 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 397.0265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5050 Y= -1.3277 Z= 0.0752 Tot= 1.4225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7821 YY= -31.9627 ZZ= -29.4452 XY= -0.1915 XZ= 0.0229 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6146 YY= -4.5660 ZZ= -2.0485 XY= -0.1915 XZ= 0.0229 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0853 YYY= -3.3310 ZZZ= 0.0838 XYY= 3.7589 XXY= 1.5808 XXZ= 0.1597 XZZ= -5.0947 YZZ= 1.3106 YYZ= 0.0636 XYZ= -0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.2108 YYYY= -132.5595 ZZZZ= -25.8905 XXXY= -1.6832 XXXZ= 0.1694 YYYX= 2.5491 YYYZ= 0.0105 ZZZX= 0.0302 ZZZY= -0.0054 XXYY= -78.8693 XXZZ= -62.7665 YYZZ= -26.7387 XXYZ= -0.0167 YYXZ= -0.0036 ZZXY= 0.7775 N-N= 1.619564094351D+02 E-N=-9.491440461445D+02 KE= 2.647738366370D+02 Exact polarizability: 53.733 2.783 37.658 0.002 0.005 15.626 Approx polarizability: 75.709 8.478 62.831 0.003 0.016 22.179 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004716 0.000041281 -0.000748861 2 6 -0.000017950 -0.000049965 0.000686669 3 8 -0.000005538 0.000002194 -0.000714479 4 6 -0.000065178 -0.000062810 -0.000352833 5 6 0.000043689 0.000068516 -0.000264434 6 1 -0.000004599 -0.000015798 0.000249292 7 1 0.000002582 0.000009340 0.000231032 8 1 0.000023906 -0.000004833 0.000655957 9 1 0.000018372 0.000012074 0.000257657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748861 RMS 0.000296286 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= 5.1897725299D-04 Isotropic polarizability= 35.67 Bohr**3. 1 2 3 1 0.537368D+02 2 0.278270D+01 0.376584D+02 3 0.113836D-02 0.159537D-02 0.156260D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.0759235499D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 15 D= 1.0223974243D-03 Max difference in off-diagonal hyperpolarizabilities= 2.7062909325D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.683667D+02 K= 2 block: 1 2 1 0.389749D+02 2 0.326744D+02 -0.214371D+02 K= 3 block: 1 2 3 1 0.694614D-02 2 0.125239D-02 -0.220175D-02 3 -0.243004D+00 -0.164368D+01 -0.446560D-03 Full mass-weighted force constant matrix: Low frequencies --- -0.0005 0.0001 0.0005 4.6488 5.0705 14.8148 Low frequencies --- 128.9739 275.0555 486.6442 Diagonal vibrational polarizability: 11.5503333 4.1533870 12.6147406 Diagonal vibrational hyperpolarizability: 36.3483687 -4.3259753 0.0487159 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 -- 128.9509 275.0550 486.6438 Red. masses -- 2.5484 3.5902 1.3959 Frc consts -- 0.0250 0.1600 0.1948 IR Inten -- 1.3667 2.0188 16.9751 Raman Activ -- 5.1034 1.6913 2.3441 Depolar (P) -- 0.7500 0.4879 0.7500 Depolar (U) -- 0.8571 0.6558 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.15 -0.13 0.07 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.07 0.02 -0.13 0.00 0.00 0.00 0.15 3 8 0.00 0.00 -0.08 0.25 -0.10 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 0.19 -0.17 0.22 0.00 0.00 0.00 -0.03 5 6 0.00 0.00 -0.24 0.02 -0.12 0.00 0.00 0.00 0.07 6 1 0.00 0.00 -0.63 0.21 -0.12 0.00 0.00 0.00 -0.43 7 1 0.00 0.00 0.13 0.01 0.55 0.00 0.00 0.00 -0.59 8 1 0.00 0.00 0.29 -0.01 0.24 0.00 0.00 0.00 -0.49 9 1 0.00 0.00 0.61 -0.57 0.22 0.00 0.00 0.00 0.44 4 5 6 A A A Frequencies -- 491.8586 622.3288 665.8886 Red. masses -- 4.5270 3.6990 1.1938 Frc consts -- 0.6453 0.8441 0.3119 IR Inten -- 22.5213 21.6891 91.9920 Raman Activ -- 1.4302 2.3037 11.5499 Depolar (P) -- 0.4505 0.5355 0.7500 Depolar (U) -- 0.6212 0.6975 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.28 -0.13 0.00 0.13 0.19 0.00 0.00 0.00 0.08 2 6 0.03 0.13 0.00 0.14 0.01 0.00 0.00 0.00 -0.02 3 8 0.12 0.15 0.00 -0.25 -0.03 0.00 0.00 0.00 0.03 4 6 -0.28 -0.04 0.00 -0.05 -0.04 0.00 0.00 0.00 0.01 5 6 -0.20 -0.09 0.00 0.08 -0.23 0.00 0.00 0.00 -0.08 6 1 -0.36 -0.07 0.00 -0.03 -0.23 0.00 0.00 0.00 0.12 7 1 -0.19 0.14 -0.01 0.18 0.38 0.00 0.00 0.00 0.29 8 1 0.00 -0.53 0.00 0.29 0.44 0.00 0.00 0.00 -0.92 9 1 -0.50 -0.04 0.00 -0.54 -0.04 0.00 0.00 0.00 -0.18 7 8 9 A A A Frequencies -- 823.7051 846.3213 1000.9018 Red. masses -- 4.3548 2.7234 1.3804 Frc consts -- 1.7409 1.1493 0.8148 IR Inten -- 45.9109 10.6464 14.5670 Raman Activ -- 3.1504 7.0409 0.7506 Depolar (P) -- 0.7500 0.1773 0.7500 Depolar (U) -- 0.8571 0.3011 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.11 -0.13 -0.10 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.46 -0.08 0.12 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.12 0.00 0.16 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.13 -0.04 0.00 0.00 0.00 0.16 5 6 0.00 0.00 -0.25 0.14 -0.15 0.00 0.00 0.00 -0.08 6 1 0.00 0.00 0.32 0.04 -0.16 0.00 0.00 0.00 0.31 7 1 0.00 0.00 0.67 0.42 0.49 0.00 0.00 0.00 -0.79 8 1 0.00 0.00 0.25 -0.32 -0.39 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.32 -0.41 -0.03 0.00 0.00 0.00 -0.50 10 11 12 A A A Frequencies -- 1030.8260 1083.9117 1179.8834 Red. masses -- 1.0633 1.4534 2.8866 Frc consts -- 0.6657 1.0060 2.3676 IR Inten -- 26.7928 19.9656 340.2254 Raman Activ -- 0.0289 4.1364 3.0469 Depolar (P) -- 0.7500 0.7444 0.1604 Depolar (U) -- 0.8571 0.8535 0.2764 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.02 0.00 0.14 0.19 0.00 2 6 0.00 0.00 -0.01 -0.04 0.02 0.00 -0.25 -0.06 0.00 3 8 0.00 0.00 0.00 -0.02 0.05 0.00 0.03 -0.11 0.00 4 6 0.00 0.00 -0.04 -0.08 0.07 0.00 0.07 -0.05 0.00 5 6 0.00 0.00 -0.06 0.06 -0.14 0.00 -0.02 0.04 0.00 6 1 0.00 0.00 0.74 0.66 -0.16 0.00 0.19 0.02 0.00 7 1 0.00 0.00 -0.15 -0.32 -0.38 0.00 0.21 0.21 0.00 8 1 0.00 0.00 -0.01 -0.13 -0.19 0.00 -0.45 -0.70 0.00 9 1 0.00 0.00 0.65 0.44 0.06 0.00 -0.17 -0.04 0.00 13 14 15 A A A Frequencies -- 1305.5835 1379.8419 1463.4710 Red. masses -- 1.3290 1.8158 1.3454 Frc consts -- 1.3347 2.0369 1.6977 IR Inten -- 0.3367 20.0674 78.7622 Raman Activ -- 9.3998 5.5070 11.7847 Depolar (P) -- 0.6343 0.2725 0.4627 Depolar (U) -- 0.7763 0.4283 0.6326 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.04 0.00 -0.07 0.03 0.00 0.02 0.00 0.00 2 6 -0.08 -0.02 0.00 0.20 0.05 0.00 -0.10 -0.03 0.00 3 8 0.01 0.04 0.00 -0.03 -0.05 0.00 0.01 0.02 0.00 4 6 -0.01 -0.10 0.00 -0.05 -0.07 0.00 0.03 0.05 0.00 5 6 -0.02 0.08 0.00 0.04 0.11 0.00 0.12 0.00 0.00 6 1 0.76 0.05 0.00 0.33 0.11 0.00 -0.34 0.01 0.00 7 1 0.07 0.06 0.00 -0.18 -0.28 0.00 -0.34 -0.62 0.00 8 1 0.31 0.40 0.00 -0.40 -0.49 0.00 0.11 0.13 0.00 9 1 -0.36 -0.10 0.00 -0.53 -0.07 0.00 -0.57 0.04 0.00 16 17 18 A A A Frequencies -- 1714.5419 1830.7035 3178.0855 Red. masses -- 4.6841 9.0929 1.0579 Frc consts -- 8.1129 17.9552 6.2953 IR Inten -- 33.9710 224.7118 4.1807 Raman Activ -- 41.6123 9.3208 68.3361 Depolar (P) -- 0.1983 0.1905 0.1282 Depolar (U) -- 0.3309 0.3200 0.2272 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 2 6 0.09 -0.05 0.00 -0.13 0.68 0.00 0.00 0.00 0.00 3 8 -0.02 0.04 0.00 0.06 -0.42 0.00 0.00 0.00 0.00 4 6 0.34 0.18 0.00 0.06 0.04 0.00 0.06 0.03 0.00 5 6 -0.40 -0.14 0.00 -0.03 -0.09 0.00 -0.01 0.01 0.00 6 1 0.34 -0.21 0.00 0.22 -0.11 0.00 -0.01 -0.15 0.00 7 1 0.04 -0.47 0.00 -0.04 -0.16 0.00 -0.61 0.34 0.00 8 1 -0.04 -0.07 0.00 0.28 0.38 0.00 0.00 0.00 0.00 9 1 -0.48 0.23 0.00 -0.12 0.06 0.00 0.00 -0.69 0.00 19 20 21 A A A Frequencies -- 3213.1814 3268.3359 3692.9194 Red. masses -- 1.0945 1.1176 1.0640 Frc consts -- 6.6582 7.0336 8.5492 IR Inten -- 4.2181 3.4014 57.9786 Raman Activ -- 93.3346 51.4956 115.1290 Depolar (P) -- 0.2910 0.6465 0.2990 Depolar (U) -- 0.4508 0.7853 0.4604 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.00 -0.05 0.08 0.00 0.00 0.00 0.00 5 6 -0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.04 0.97 0.00 -0.01 -0.15 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.63 -0.33 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.84 -0.54 0.00 9 1 0.00 -0.21 0.00 -0.01 -0.68 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 163.83412 425.90848 589.74260 X 1.00000 -0.00068 0.00000 Y 0.00068 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.52867 0.20336 0.14687 Rotational constants (GHZ): 11.01566 4.23739 3.06022 Zero-point vibrational energy 177543.4 (Joules/Mol) 42.43389 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 185.53 395.74 700.17 707.67 895.39 (Kelvin) 958.06 1185.13 1217.67 1440.07 1483.13 1559.51 1697.59 1878.44 1985.28 2105.61 2466.84 2633.97 4572.55 4623.05 4702.40 5313.28 Zero-point correction= 0.067623 (Hartree/Particle) Thermal correction to Energy= 0.072608 Thermal correction to Enthalpy= 0.073552 Thermal correction to Gibbs Free Energy= 0.039657 Sum of electronic and zero-point Energies= -267.093099 Sum of electronic and thermal Energies= -267.088114 Sum of electronic and thermal Enthalpies= -267.087169 Sum of electronic and thermal Free Energies= -267.121065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.562 16.858 71.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 25.224 Vibrational 43.785 10.897 7.375 Vibration 1 0.611 1.924 2.962 Vibration 2 0.677 1.719 1.564 Vibration 3 0.843 1.280 0.692 Vibration 4 0.848 1.268 0.679 Q Log10(Q) Ln(Q) Total Bot 0.574439D-18 -18.240756 -42.000893 Total V=0 0.730242D+13 12.863467 29.619227 Vib (Bot) 0.329277D-30 -30.482439 -70.188409 Vib (Bot) 1 0.158137D+01 0.199033 0.458290 Vib (Bot) 2 0.700804D+00 -0.154403 -0.355526 Vib (Bot) 3 0.341710D+00 -0.466343 -1.073794 Vib (Bot) 4 0.336554D+00 -0.472946 -1.088997 Vib (V=0) 0.418585D+01 0.621784 1.431710 Vib (V=0) 1 0.215853D+01 0.334158 0.769427 Vib (V=0) 2 0.136089D+01 0.133822 0.308137 Vib (V=0) 3 0.110561D+01 0.043603 0.100399 Vib (V=0) 4 0.110272D+01 0.042464 0.097778 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.726169D+05 4.861038 11.192954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000028382 -0.000000529 0.000030155 2 6 -0.000026385 -0.000002491 -0.000044913 3 8 0.000003957 0.000001611 -0.000003476 4 6 -0.000006137 -0.000000526 -0.000091616 5 6 0.000024801 0.000001838 0.000078170 6 1 -0.000008618 0.000000796 -0.000013190 7 1 0.000006238 -0.000000607 0.000008072 8 1 -0.000019030 0.000000141 0.000015130 9 1 -0.000003207 -0.000000233 0.000021667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091616 RMS 0.000027922 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000028( 1) -0.000001( 10) 0.000030( 19) 2 C -0.000026( 2) -0.000002( 11) -0.000045( 20) 3 O 0.000004( 3) 0.000002( 12) -0.000003( 21) 4 C -0.000006( 4) -0.000001( 13) -0.000092( 22) 5 C 0.000025( 5) 0.000002( 14) 0.000078( 23) 6 H -0.000009( 6) 0.000001( 15) -0.000013( 24) 7 H 0.000006( 7) -0.000001( 16) 0.000008( 25) 8 H -0.000019( 8) 0.000000( 17) 0.000015( 26) 9 H -0.000003( 9) 0.000000( 18) 0.000022( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000091616 RMS 0.000027922 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 --- 0.00219 0.01077 0.01546 0.03325 0.03589 Eigenvalues --- 0.05644 0.06981 0.07175 0.10069 0.15366 Eigenvalues --- 0.15855 0.22110 0.29278 0.38659 0.52186 Eigenvalues --- 0.70513 0.79997 0.96357 1.00918 1.48110 Eigenvalues --- 1.67137 Angle between quadratic step and forces= 76.96 degrees. Linear search not attempted -- first point. TrRot= 0.000019 0.000032 -0.000043 0.000008 0.000013 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75106 0.00003 0.00000 -0.00003 -0.00005 0.75101 Y1 -0.01089 0.00000 0.00000 -0.00019 -0.00015 -0.01104 Z1 -3.14114 0.00003 0.00000 0.00003 -0.00002 -3.14117 X2 0.71909 -0.00003 0.00000 0.00000 0.00001 0.71910 Y2 -0.00124 0.00000 0.00000 0.00006 0.00011 -0.00113 Z2 -0.57393 -0.00004 0.00000 -0.00008 -0.00013 -0.57406 X3 2.63673 0.00000 0.00000 0.00010 0.00013 2.63685 Y3 0.00628 0.00000 0.00000 0.00020 0.00028 0.00656 Z3 0.68523 0.00000 0.00000 -0.00020 -0.00027 0.68496 X4 -2.34408 -0.00001 0.00000 -0.00005 0.00000 -2.34408 Y4 0.00794 0.00000 0.00000 -0.00011 -0.00011 0.00783 Z4 2.89328 -0.00009 0.00000 -0.00003 -0.00005 2.89323 X5 -1.90567 0.00002 0.00000 0.00012 0.00014 -1.90553 Y5 -0.00131 0.00000 0.00000 0.00015 0.00015 -0.00116 Z5 0.40942 0.00008 0.00000 0.00010 0.00009 0.40950 X6 -3.41874 -0.00001 0.00000 0.00011 0.00011 -3.41862 Y6 -0.00909 0.00000 0.00000 0.00037 0.00035 -0.00875 Z6 -0.97655 -0.00001 0.00000 0.00004 0.00004 -0.97650 X7 -4.24978 0.00001 0.00000 -0.00007 -0.00001 -4.24979 Y7 0.00813 0.00000 0.00000 -0.00011 -0.00015 0.00799 Z7 3.65338 0.00001 0.00000 -0.00009 -0.00008 3.65329 X8 2.52991 -0.00002 0.00000 -0.00004 -0.00007 2.52984 Y8 -0.01016 0.00000 0.00000 -0.00022 -0.00015 -0.01031 Z8 -3.62475 0.00002 0.00000 0.00017 0.00009 -3.62466 X9 -0.77977 0.00000 0.00000 -0.00034 -0.00026 -0.78003 Y9 0.01560 0.00000 0.00000 -0.00035 -0.00033 0.01527 Z9 4.22261 0.00002 0.00000 0.00036 0.00033 4.22294 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.399439D-08 Optimization completed. -- Stationary point found. 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53,-0.00003015,0.00002639,0.00000249,0.00004491,-0.00000396,-0.0000016 1,0.00000348,0.00000614,0.00000053,0.00009162,-0.00002480,-0.00000184, -0.00007817,0.00000862,-0.00000080,0.00001319,-0.00000624,0.00000061,- 0.00000807,0.00001903,-0.00000014,-0.00001513,0.00000321,0.00000023,-0 .00002167|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 12 minutes 47.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 11 12:53:00 2011.