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= 3328. 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 14-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; ----------- Oxalic acid ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.62043 -0.00006 0.455 O 0.58404 -0.00006 1.6602 O 1.73869 -0.00017 -0.2871 H 2.485 -0.00023 0.34202 C -0.62043 0. -0.455 O -0.58404 -0.00001 -1.6602 O -1.73869 0.00027 0.2871 H -2.485 0.00037 -0.34202 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 0.620432 -0.000062 0.455000 2 8 0 0.584037 -0.000062 1.660199 3 8 0 1.738691 -0.000171 -0.287103 4 1 0 2.485002 -0.000231 0.342015 5 6 0 -0.620432 0.000000 -0.454999 6 8 0 -0.584036 -0.000007 -1.660199 7 8 0 -1.738692 0.000270 0.287102 8 1 0 -2.485003 0.000372 -0.342017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205749 0.000000 3 O 1.342094 2.263892 0.000000 4 H 1.867990 2.313283 0.976099 0.000000 5 C 1.538779 2.434093 2.365090 3.206080 0.000000 6 O 2.434093 3.519863 2.698231 3.664404 1.205749 7 O 2.365092 2.698235 3.524472 4.224052 1.342095 8 H 3.206083 3.664407 4.224051 5.016857 1.867991 6 7 8 6 O 0.000000 7 O 2.263892 0.000000 8 H 2.313283 0.976100 0.000000 Stoichiometry C2H2O4 Framework group C1[X(C2H2O4)] 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 0.751960 -0.162839 0.000000 2 8 0 1.209610 -1.278360 -0.000041 3 8 0 1.470990 0.970392 0.000046 4 1 0 2.408835 0.699804 0.000056 5 6 0 -0.751959 0.162838 -0.000061 6 8 0 -1.209608 1.278360 -0.000029 7 8 0 -1.470992 -0.970392 0.000053 8 1 0 -2.408836 -0.699803 0.000084 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0285850 3.5719083 2.2429632 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.420998971357 -0.307721260671 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 C1 Shell 2 SP 3 bf 2 - 5 1.420998971357 -0.307721260671 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 C1 Shell 3 SP 1 bf 6 - 9 1.420998971357 -0.307721260671 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.420998971357 -0.307721260671 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 2.285830718860 -2.415751196469 -0.000078325196 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 2.285830718860 -2.415751196469 -0.000078325196 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 2.285830718860 -2.415751196469 -0.000078325196 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 2.285830718860 -2.415751196469 -0.000078325196 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 2.779768623937 1.833775693982 0.000086738422 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 2.779768623937 1.833775693982 0.000086738422 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 2.779768623937 1.833775693982 0.000086738422 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 2.779768623937 1.833775693982 0.000086738422 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.552037899930 1.322438594238 0.000106711006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.552037899930 1.322438594238 0.000106711006 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.420997387015 0.307719954856 -0.000115578510 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 16 SP 3 bf 49 - 52 -1.420997387015 0.307719954856 -0.000115578510 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 17 SP 1 bf 53 - 56 -1.420997387015 0.307719954856 -0.000115578510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.420997387015 0.307719954856 -0.000115578510 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 19 S 6 bf 63 - 63 -2.285827991034 2.415751202770 -0.000053874443 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 20 SP 3 bf 64 - 67 -2.285827991034 2.415751202770 -0.000053874443 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 21 SP 1 bf 68 - 71 -2.285827991034 2.415751202770 -0.000053874443 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 22 D 1 bf 72 - 77 -2.285827991034 2.415751202770 -0.000053874443 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 23 S 6 bf 78 - 78 -2.779772149530 -1.833775033656 0.000099881084 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 24 SP 3 bf 79 - 82 -2.779772149530 -1.833775033656 0.000099881084 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 25 SP 1 bf 83 - 86 -2.779772149530 -1.833775033656 0.000099881084 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 26 D 1 bf 87 - 92 -2.779772149530 -1.833775033656 0.000099881084 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.552041023851 -1.322436092362 0.000158532208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.552041023851 -1.322436092362 0.000158532208 0.1612777588D+00 0.1000000000D+01 There are 94 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. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1033873571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -378.313428392 A.U. after 13 cycles Convg = 0.3340D-08 -V/T = 2.0085 S**2 = 0.0000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 94 NOA= 23 NOB= 23 NVA= 71 NVB= 71 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 24 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. Isotropic polarizability for W= 0.000000 30.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22222 -19.22222 -19.16930 -19.16930 -10.35095 Alpha occ. eigenvalues -- -10.35076 -1.14402 -1.12149 -1.05173 -1.03764 Alpha occ. eigenvalues -- -0.73112 -0.63748 -0.53373 -0.50267 -0.50137 Alpha occ. eigenvalues -- -0.49326 -0.44512 -0.43922 -0.41087 -0.34588 Alpha occ. eigenvalues -- -0.33968 -0.33825 -0.28157 Alpha virt. eigenvalues -- -0.07236 0.05204 0.06604 0.07164 0.20948 Alpha virt. eigenvalues -- 0.23302 0.25705 0.32632 0.41583 0.49285 Alpha virt. eigenvalues -- 0.53937 0.59476 0.61344 0.62203 0.64678 Alpha virt. eigenvalues -- 0.68574 0.74491 0.76475 0.81682 0.86141 Alpha virt. eigenvalues -- 0.87387 0.89366 0.91960 0.94070 0.95912 Alpha virt. eigenvalues -- 0.97746 1.02151 1.07035 1.11674 1.15262 Alpha virt. eigenvalues -- 1.22236 1.28907 1.34566 1.40983 1.42110 Alpha virt. eigenvalues -- 1.55382 1.56521 1.62795 1.64964 1.71133 Alpha virt. eigenvalues -- 1.74396 1.74904 1.79878 1.80470 1.82530 Alpha virt. eigenvalues -- 1.86759 1.92028 1.93579 1.96668 2.07962 Alpha virt. eigenvalues -- 2.18327 2.23870 2.33455 2.36981 2.40899 Alpha virt. eigenvalues -- 2.54373 2.60244 2.64126 2.68496 2.75070 Alpha virt. eigenvalues -- 2.79925 2.90413 2.96453 3.07593 3.21506 Alpha virt. eigenvalues -- 3.68157 3.94386 4.01370 4.03567 4.55888 Alpha virt. eigenvalues -- 4.70881 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.22222 -19.22222 -19.16930 -19.16930 -10.35095 1 1 C 1S 0.00000 0.00003 -0.00002 0.00002 0.70212 2 2S 0.00027 0.00043 0.00028 -0.00021 0.03400 3 2PX 0.00013 0.00011 -0.00001 0.00003 0.00063 4 2PY 0.00022 0.00016 0.00010 -0.00006 0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00231 -0.00064 -0.00298 0.00170 -0.00124 7 3PX -0.00019 -0.00042 -0.00048 0.00181 0.00097 8 3PY -0.00178 -0.00246 0.00597 -0.00186 -0.00379 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00005 -0.00014 0.00015 -0.00674 11 4YY 0.00000 0.00009 -0.00064 0.00063 -0.00596 12 4ZZ -0.00002 0.00002 -0.00006 0.00006 -0.00696 13 4XY -0.00004 -0.00002 0.00033 -0.00023 -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 O 1S -0.00003 -0.00003 0.72141 -0.68185 -0.00004 17 2S 0.00008 0.00034 0.01826 -0.01750 0.00058 18 2PX 0.00000 -0.00008 -0.00031 0.00028 0.00005 19 2PY -0.00001 -0.00002 0.00085 -0.00078 0.00005 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00050 -0.00206 0.01345 -0.01028 -0.00465 22 3PX 0.00016 0.00052 -0.00092 0.00048 0.00051 23 3PY -0.00003 -0.00034 0.00173 -0.00132 -0.00185 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00020 -0.00615 0.00562 0.00041 26 4YY -0.00005 0.00014 -0.00579 0.00531 0.00012 27 4ZZ 0.00000 0.00026 -0.00616 0.00575 0.00035 28 4XY -0.00002 0.00004 -0.00023 0.00019 0.00008 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 0.72191 0.68140 0.00020 -0.00001 -0.00008 32 2S 0.01866 0.01777 0.00041 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-0.00545 0.00000 89 4ZZ 0.00000 0.00000 -0.00042 -0.00462 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 -0.00104 0.01767 0.08138 94 2S 0.00000 0.00000 0.00101 -0.01329 0.02112 81 82 83 84 85 81 2PY 0.68572 82 2PZ 0.00000 0.77073 83 3S 0.00000 0.00000 0.74883 84 3PX 0.00000 0.00000 0.00000 0.15632 85 3PY 0.21618 0.00000 0.00000 0.00000 0.27646 86 3PZ 0.00000 0.27691 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00613 0.00000 0.00000 88 4YY 0.00000 0.00000 -0.01389 0.00000 0.00000 89 4ZZ 0.00000 0.00000 -0.00627 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00733 0.00000 0.01159 0.08803 0.01102 94 2S 0.00062 0.00000 -0.05652 0.03624 0.00130 86 87 88 89 90 86 3PZ 0.39799 87 4XX 0.00000 0.00259 88 4YY 0.00000 -0.00021 0.00311 89 4ZZ 0.00000 -0.00002 -0.00009 0.00055 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00210 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00923 0.00058 -0.00071 0.00316 94 2S 0.00000 0.00404 0.00049 0.00008 0.00025 91 92 93 94 91 4XZ 0.00018 92 4YZ 0.00000 0.00206 93 8 H 1S 0.00000 0.00000 0.18961 94 2S 0.00000 0.00000 0.05123 0.05318 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.73179 3 2PX 0.71724 4 2PY 0.70703 5 2PZ 0.51556 6 3S 0.29920 7 3PX 0.16336 8 3PY -0.02564 9 3PZ 0.28169 10 4XX 0.00740 11 4YY 0.02519 12 4ZZ -0.02923 13 4XY 0.04406 14 4XZ 0.00534 15 4YZ 0.02639 16 2 O 1S 1.99244 17 2S 0.90794 18 2PX 1.08391 19 2PY 0.95247 20 2PZ 0.83278 21 3S 1.03859 22 3PX 0.62528 23 3PY 0.45524 24 3PZ 0.54238 25 4XX -0.01277 26 4YY -0.00223 27 4ZZ -0.00988 28 4XY 0.00805 29 4XZ 0.00153 30 4YZ 0.00972 31 3 O 1S 1.99236 32 2S 0.91033 33 2PX 0.86411 34 2PY 0.99373 35 2PZ 1.07014 36 3S 0.96707 37 3PX 0.44605 38 3PY 0.55343 39 3PZ 0.70872 40 4XX 0.02686 41 4YY -0.00085 42 4ZZ -0.01113 43 4XY 0.00899 44 4XZ 0.00020 45 4YZ 0.00555 46 4 H 1S 0.46178 47 2S 0.11585 48 5 C 1S 1.99200 49 2S 0.73179 50 2PX 0.71724 51 2PY 0.70703 52 2PZ 0.51556 53 3S 0.29920 54 3PX 0.16336 55 3PY -0.02564 56 3PZ 0.28169 57 4XX 0.00740 58 4YY 0.02519 59 4ZZ -0.02923 60 4XY 0.04406 61 4XZ 0.00534 62 4YZ 0.02639 63 6 O 1S 1.99244 64 2S 0.90794 65 2PX 1.08391 66 2PY 0.95247 67 2PZ 0.83278 68 3S 1.03859 69 3PX 0.62528 70 3PY 0.45524 71 3PZ 0.54238 72 4XX -0.01277 73 4YY -0.00223 74 4ZZ -0.00988 75 4XY 0.00805 76 4XZ 0.00153 77 4YZ 0.00972 78 7 O 1S 1.99236 79 2S 0.91033 80 2PX 0.86411 81 2PY 0.99373 82 2PZ 1.07014 83 3S 0.96707 84 3PX 0.44605 85 3PY 0.55343 86 3PZ 0.70872 87 4XX 0.02686 88 4YY -0.00085 89 4ZZ -0.01113 90 4XY 0.00899 91 4XZ 0.00020 92 4YZ 0.00555 93 8 H 1S 0.46178 94 2S 0.11585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.508004 0.553885 0.287482 -0.007395 0.260166 -0.064882 2 O 0.553885 8.004529 -0.080488 0.007002 -0.064882 0.001826 3 O 0.287482 -0.080488 8.185434 0.223568 -0.085625 0.003976 4 H -0.007395 0.007002 0.223568 0.345247 0.009737 -0.000410 5 C 0.260166 -0.064882 -0.085625 0.009737 4.508005 0.553885 6 O -0.064882 0.001826 0.003976 -0.000410 0.553885 8.004529 7 O -0.085625 0.003976 0.001344 -0.000133 0.287482 -0.080488 8 H 0.009737 -0.000410 -0.000133 0.000012 -0.007395 0.007002 7 8 1 C -0.085625 0.009737 2 O 0.003976 -0.000410 3 O 0.001344 -0.000133 4 H -0.000133 0.000012 5 C 0.287482 -0.007395 6 O -0.080488 0.007002 7 O 8.185435 0.223568 8 H 0.223568 0.345247 Mulliken atomic charges: 1 1 C 0.538627 2 O -0.425439 3 O -0.535559 4 H 0.422372 5 C 0.538627 6 O -0.425439 7 O -0.535560 8 H 0.422372 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.538627 2 O -0.425439 3 O -0.113187 4 H 0.000000 5 C 0.538627 6 O -0.425439 7 O -0.113188 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.999866 2 O -0.646006 3 O -0.654750 4 H 0.300891 5 C 0.999864 6 O -0.646006 7 O -0.654750 8 H 0.300891 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.999866 2 O -0.646006 3 O -0.353859 4 H 0.000000 5 C 0.999864 6 O -0.646006 7 O -0.353859 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 494.4573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7687 YY= -40.8436 ZZ= -31.1887 XY= 5.7007 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4983 YY= -9.5765 ZZ= 0.0783 XY= 5.7007 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0014 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.0689 YYYY= -209.8308 ZZZZ= -23.3645 XXXY= 40.0332 XXXZ= -0.0011 YYYX= 8.2013 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -93.2863 XXZZ= -57.4580 YYZZ= -36.6006 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -0.0551 N-N= 2.311033873571D+02 E-N=-1.351601109425D+03 KE= 3.751109768849D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.22222 29.02514 2 (A)--O -19.22222 29.02663 3 (A)--O -19.16930 29.02464 4 (A)--O -19.16930 29.02686 5 (A)--O -10.35095 15.88292 6 (A)--O -10.35076 15.88993 7 (A)--O -1.14402 2.44034 8 (A)--O -1.12149 2.57997 9 (A)--O -1.05173 2.78795 10 (A)--O -1.03764 2.90798 11 (A)--O -0.73112 1.85773 12 (A)--O -0.63748 2.02759 13 (A)--O -0.53373 1.96820 14 (A)--O -0.50267 2.56809 15 (A)--O -0.50137 2.48079 16 (A)--O -0.49326 1.57506 17 (A)--O -0.44512 2.37178 18 (A)--O -0.43922 1.93993 19 (A)--O -0.41087 2.44729 20 (A)--O -0.34588 2.34034 21 (A)--O -0.33968 2.43987 22 (A)--O -0.33825 2.37739 23 (A)--O -0.28157 2.56909 24 (A)--V -0.07236 2.21559 25 (A)--V 0.05204 1.41130 26 (A)--V 0.06604 1.32401 27 (A)--V 0.07164 2.45520 28 (A)--V 0.20948 3.09891 29 (A)--V 0.23302 2.35803 30 (A)--V 0.25705 2.46257 31 (A)--V 0.32632 2.40076 32 (A)--V 0.41583 2.39668 33 (A)--V 0.49285 1.98543 34 (A)--V 0.53937 1.96176 35 (A)--V 0.59476 2.04146 36 (A)--V 0.61344 2.94654 37 (A)--V 0.62203 2.16070 38 (A)--V 0.64678 2.40880 39 (A)--V 0.68574 3.23558 40 (A)--V 0.74491 3.08718 41 (A)--V 0.76475 3.07546 42 (A)--V 0.81682 2.59490 43 (A)--V 0.86141 3.50235 44 (A)--V 0.87387 2.97619 45 (A)--V 0.89366 2.60467 46 (A)--V 0.91960 3.48520 47 (A)--V 0.94070 2.63593 48 (A)--V 0.95912 2.61211 49 (A)--V 0.97746 3.49350 50 (A)--V 1.02151 3.10375 51 (A)--V 1.07035 3.28500 52 (A)--V 1.11674 2.76704 53 (A)--V 1.15262 3.27730 54 (A)--V 1.22236 3.19859 55 (A)--V 1.28907 2.44243 56 (A)--V 1.34566 2.55545 57 (A)--V 1.40983 2.69413 58 (A)--V 1.42110 2.76211 59 (A)--V 1.55382 2.92953 60 (A)--V 1.56521 3.13275 61 (A)--V 1.62795 2.75524 62 (A)--V 1.64964 3.02039 63 (A)--V 1.71133 2.84748 64 (A)--V 1.74396 2.85901 65 (A)--V 1.74904 3.09675 66 (A)--V 1.79878 3.45306 67 (A)--V 1.80470 2.86963 68 (A)--V 1.82530 3.02260 69 (A)--V 1.86759 3.55476 70 (A)--V 1.92028 3.33494 71 (A)--V 1.93579 3.25570 72 (A)--V 1.96668 3.71931 73 (A)--V 2.07962 3.31381 74 (A)--V 2.18327 3.90197 75 (A)--V 2.23870 3.52324 76 (A)--V 2.33455 3.82927 77 (A)--V 2.36981 3.79021 78 (A)--V 2.40899 3.67370 79 (A)--V 2.54373 4.37389 80 (A)--V 2.60244 3.87646 81 (A)--V 2.64126 4.42119 82 (A)--V 2.68496 3.98271 83 (A)--V 2.75070 4.91494 84 (A)--V 2.79925 5.01707 85 (A)--V 2.90413 4.79764 86 (A)--V 2.96453 5.12866 87 (A)--V 3.07593 5.25138 88 (A)--V 3.21506 4.97261 89 (A)--V 3.68157 10.22483 90 (A)--V 3.94386 10.83137 91 (A)--V 4.01370 9.98927 92 (A)--V 4.03567 10.65746 93 (A)--V 4.55888 10.65474 94 (A)--V 4.70881 12.61470 Total kinetic energy from orbitals= 3.751109768849D+02 Exact polarizability: 37.736 -0.073 37.856 0.000 0.000 15.776 Approx polarizability: 46.655 -4.304 74.200 -0.001 0.001 22.856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029198 -0.000012254 0.000098408 2 8 -0.000002198 0.000002785 -0.000072503 3 8 0.000062816 0.000001560 -0.000040915 4 1 0.000003891 0.000000338 0.000000135 5 6 0.000028397 0.000021869 -0.000099195 6 8 0.000002278 -0.000007820 0.000073188 7 8 -0.000062301 -0.000006306 0.000041066 8 1 -0.000003684 -0.000000171 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099195 RMS 0.000042701 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000029( 1) -0.000012( 9) 0.000098( 17) 2 O -0.000002( 2) 0.000003( 10) -0.000073( 18) 3 O 0.000063( 3) 0.000002( 11) -0.000041( 19) 4 H 0.000004( 4) 0.000000( 12) 0.000000( 20) 5 C 0.000028( 5) 0.000022( 13) -0.000099( 21) 6 O 0.000002( 6) -0.000008( 14) 0.000073( 22) 7 O -0.000062( 7) -0.000006( 15) 0.000041( 23) 8 H -0.000004( 8) 0.000000( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000099195 RMS 0.000042701 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. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1033873571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 The nuclear repulsion energy is now 231.1033873571 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) = -378.313495768 A.U. after 10 cycles Convg = 0.2870D-08 -V/T = 2.0085 S**2 = 0.0000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 94 NOA= 23 NOB= 23 NVA= 71 NVB= 71 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22588 -19.21858 -19.17181 -19.16681 -10.35289 Alpha occ. eigenvalues -- -10.34883 -1.14449 -1.12105 -1.05229 -1.03708 Alpha occ. eigenvalues -- -0.73119 -0.63749 -0.53371 -0.50511 -0.49894 Alpha occ. eigenvalues -- -0.49342 -0.44536 -0.43909 -0.41063 -0.34727 Alpha occ. eigenvalues -- -0.33837 -0.33829 -0.28146 Alpha virt. eigenvalues -- -0.07240 0.04909 0.06895 0.07167 0.20928 Alpha virt. eigenvalues -- 0.23315 0.25704 0.32637 0.41581 0.49280 Alpha virt. eigenvalues -- 0.53936 0.59480 0.61313 0.62225 0.64677 Alpha virt. eigenvalues -- 0.68577 0.74406 0.76560 0.81674 0.86119 Alpha virt. eigenvalues -- 0.87362 0.89388 0.91979 0.94071 0.95907 Alpha virt. eigenvalues -- 0.97739 1.02168 1.07043 1.11668 1.15270 Alpha virt. eigenvalues -- 1.22233 1.28906 1.34556 1.40994 1.42109 Alpha virt. eigenvalues -- 1.55381 1.56521 1.62788 1.64961 1.71118 Alpha virt. eigenvalues -- 1.74412 1.74899 1.79870 1.80472 1.82540 Alpha virt. eigenvalues -- 1.86760 1.92027 1.93582 1.96671 2.07964 Alpha virt. eigenvalues -- 2.18324 2.23867 2.33448 2.36988 2.40900 Alpha virt. eigenvalues -- 2.54375 2.60239 2.64119 2.68501 2.75071 Alpha virt. eigenvalues -- 2.79928 2.90404 2.96460 3.07594 3.21508 Alpha virt. eigenvalues -- 3.68151 3.94389 4.01364 4.03571 4.55888 Alpha virt. eigenvalues -- 4.70882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514070 0.553190 0.285115 -0.007386 0.260060 -0.065044 2 O 0.553190 8.007955 -0.080498 0.007328 -0.064705 0.001826 3 O 0.285115 -0.080498 8.188372 0.221701 -0.084696 0.004073 4 H -0.007386 0.007328 0.221701 0.352541 0.009883 -0.000422 5 C 0.260060 -0.064705 -0.084696 0.009883 4.502240 0.554497 6 O -0.065044 0.001826 0.004073 -0.000422 0.554497 8.001142 7 O -0.086530 0.003877 0.001344 -0.000136 0.289809 -0.080479 8 H 0.009590 -0.000398 -0.000130 0.000012 -0.007398 0.006685 7 8 1 C -0.086530 0.009590 2 O 0.003877 -0.000398 3 O 0.001344 -0.000130 4 H -0.000136 0.000012 5 C 0.289809 -0.007398 6 O -0.080479 0.006685 7 O 8.182574 0.225307 8 H 0.225307 0.338160 Mulliken atomic charges: 1 1 C 0.536934 2 O -0.428574 3 O -0.535280 4 H 0.416480 5 C 0.540311 6 O -0.422277 7 O -0.535765 8 H 0.428172 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.536934 2 O -0.428574 3 O -0.118801 4 H 0.000000 5 C 0.540311 6 O -0.422277 7 O -0.107593 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.001758 2 O -0.651361 3 O -0.652812 4 H 0.292966 5 C 0.997915 6 O -0.640605 7 O -0.656533 8 H 0.308672 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.001758 2 O -0.651361 3 O -0.359846 4 H 0.000000 5 C 0.997915 6 O -0.640605 7 O -0.347861 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 494.4585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1813 Y= 0.0004 Z= 0.0001 Tot= 0.1813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7705 YY= -40.8433 ZZ= -31.1889 XY= 5.7003 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4971 YY= -9.5757 ZZ= 0.0787 XY= 5.7003 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1464 YYY= 0.0283 ZZZ= 0.0001 XYY= -0.2402 XXY= -0.1122 XXZ= 0.0014 XZZ= -0.0637 YZZ= 0.0007 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.0919 YYYY= -209.8302 ZZZZ= -23.3648 XXXY= 40.0289 XXXZ= -0.0012 YYYX= 8.2004 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -93.2874 XXZZ= -57.4591 YYZZ= -36.6007 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -0.0553 N-N= 2.311033873571D+02 E-N=-1.351600903870D+03 KE= 3.751110046281D+02 Exact polarizability: 37.743 -0.072 37.859 0.000 0.000 15.775 Approx polarizability: 46.666 -4.303 74.208 -0.001 0.001 22.856 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002085782 -0.000688268 -0.000012282 2 8 0.001267738 0.000120613 0.000002798 3 8 0.001360534 0.000800522 0.000001608 4 1 -0.000498183 -0.000208660 0.000000329 5 6 -0.002120229 -0.000480344 0.000021977 6 8 0.001317224 -0.000001598 -0.000007858 7 8 0.001298959 0.000661576 -0.000006398 8 1 -0.000540261 -0.000203841 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120229 RMS 0.000869623 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. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1033873571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 The nuclear repulsion energy is now 231.1033873571 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) = -378.313495773 A.U. after 10 cycles Convg = 0.2870D-08 -V/T = 2.0085 S**2 = 0.0000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 94 NOA= 23 NOB= 23 NVA= 71 NVB= 71 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. 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= 5.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22588 -19.21858 -19.17181 -19.16681 -10.35289 Alpha occ. eigenvalues -- -10.34883 -1.14449 -1.12105 -1.05229 -1.03708 Alpha occ. eigenvalues -- -0.73119 -0.63749 -0.53371 -0.50511 -0.49894 Alpha occ. eigenvalues -- -0.49342 -0.44536 -0.43909 -0.41063 -0.34727 Alpha occ. eigenvalues -- -0.33837 -0.33829 -0.28146 Alpha virt. eigenvalues -- -0.07240 0.04909 0.06895 0.07167 0.20928 Alpha virt. eigenvalues -- 0.23315 0.25704 0.32637 0.41581 0.49280 Alpha virt. eigenvalues -- 0.53936 0.59480 0.61313 0.62225 0.64677 Alpha virt. eigenvalues -- 0.68577 0.74406 0.76560 0.81674 0.86119 Alpha virt. eigenvalues -- 0.87362 0.89388 0.91979 0.94071 0.95907 Alpha virt. eigenvalues -- 0.97739 1.02168 1.07043 1.11668 1.15270 Alpha virt. eigenvalues -- 1.22233 1.28906 1.34556 1.40994 1.42109 Alpha virt. eigenvalues -- 1.55381 1.56521 1.62788 1.64961 1.71118 Alpha virt. eigenvalues -- 1.74412 1.74899 1.79870 1.80472 1.82540 Alpha virt. eigenvalues -- 1.86760 1.92027 1.93582 1.96671 2.07964 Alpha virt. eigenvalues -- 2.18324 2.23867 2.33448 2.36988 2.40900 Alpha virt. eigenvalues -- 2.54375 2.60239 2.64119 2.68501 2.75071 Alpha virt. eigenvalues -- 2.79928 2.90404 2.96460 3.07594 3.21508 Alpha virt. eigenvalues -- 3.68151 3.94389 4.01364 4.03571 4.55888 Alpha virt. eigenvalues -- 4.70882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.502239 0.554498 0.289809 -0.007399 0.260060 -0.064705 2 O 0.554498 8.001141 -0.080479 0.006685 -0.065044 0.001826 3 O 0.289809 -0.080479 8.182573 0.225307 -0.086530 0.003877 4 H -0.007399 0.006685 0.225307 0.338160 0.009590 -0.000398 5 C 0.260060 -0.065044 -0.086530 0.009590 4.514071 0.553190 6 O -0.064705 0.001826 0.003877 -0.000398 0.553190 8.007955 7 O -0.084695 0.004073 0.001344 -0.000130 0.285114 -0.080499 8 H 0.009883 -0.000422 -0.000136 0.000012 -0.007386 0.007328 7 8 1 C -0.084695 0.009883 2 O 0.004073 -0.000422 3 O 0.001344 -0.000136 4 H -0.000130 0.000012 5 C 0.285114 -0.007386 6 O -0.080499 0.007328 7 O 8.188373 0.221701 8 H 0.221701 0.352541 Mulliken atomic charges: 1 1 C 0.540311 2 O -0.422277 3 O -0.535765 4 H 0.428172 5 C 0.536934 6 O -0.428574 7 O -0.535281 8 H 0.416480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.540311 2 O -0.422277 3 O -0.107593 4 H 0.000000 5 C 0.536934 6 O -0.428574 7 O -0.118801 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.997916 2 O -0.640605 3 O -0.656532 4 H 0.308671 5 C 1.001757 6 O -0.651361 7 O -0.652813 8 H 0.292966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.997916 2 O -0.640605 3 O -0.347861 4 H 0.000000 5 C 1.001757 6 O -0.651361 7 O -0.359846 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 494.4585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1813 Y= -0.0003 Z= 0.0001 Tot= 0.1813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7705 YY= -40.8433 ZZ= -31.1889 XY= 5.7003 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4971 YY= -9.5757 ZZ= 0.0787 XY= 5.7003 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1463 YYY= -0.0283 ZZZ= 0.0001 XYY= 0.2402 XXY= 0.1122 XXZ= 0.0014 XZZ= 0.0637 YZZ= -0.0007 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.0919 YYYY= -209.8302 ZZZZ= -23.3648 XXXY= 40.0289 XXXZ= -0.0011 YYYX= 8.2004 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -93.2874 XXZZ= -57.4591 YYZZ= -36.6007 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -0.0553 N-N= 2.311033873571D+02 E-N=-1.351600903861D+03 KE= 3.751110046355D+02 Exact polarizability: 37.743 -0.072 37.859 0.000 0.000 15.775 Approx polarizability: 46.666 -4.303 74.208 -0.001 0.001 22.856 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002119181 0.000480657 -0.000012235 2 8 -0.001316891 0.000001049 0.000002775 3 8 -0.001298406 -0.000661474 0.000001529 4 1 0.000540428 0.000203972 0.000000348 5 6 0.002084727 0.000688592 0.000021767 6 8 -0.001267403 -0.000121168 -0.000007784 7 8 -0.001359988 -0.000800420 -0.000006231 8 1 0.000498352 0.000208791 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119181 RMS 0.000869324 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. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1033873571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 The nuclear repulsion energy is now 231.1033873571 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) = -378.313495986 A.U. after 10 cycles Convg = 0.2289D-08 -V/T = 2.0085 S**2 = 0.0000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 94 NOA= 23 NOB= 23 NVA= 71 NVB= 71 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. 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= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22307 -19.22139 -19.17012 -19.16849 -10.35140 Alpha occ. eigenvalues -- -10.35031 -1.14404 -1.12150 -1.05173 -1.03762 Alpha occ. eigenvalues -- -0.73113 -0.63748 -0.53374 -0.50309 -0.50102 Alpha occ. eigenvalues -- -0.49327 -0.44509 -0.43924 -0.41085 -0.34588 Alpha occ. eigenvalues -- -0.33967 -0.33827 -0.28155 Alpha virt. eigenvalues -- -0.07236 0.05189 0.06618 0.07165 0.20947 Alpha virt. eigenvalues -- 0.23301 0.25706 0.32632 0.41583 0.49285 Alpha virt. eigenvalues -- 0.53936 0.59476 0.61340 0.62202 0.64680 Alpha virt. eigenvalues -- 0.68574 0.74475 0.76489 0.81679 0.86137 Alpha virt. eigenvalues -- 0.87378 0.89373 0.91962 0.94069 0.95917 Alpha virt. eigenvalues -- 0.97744 1.02153 1.07039 1.11674 1.15259 Alpha virt. eigenvalues -- 1.22240 1.28907 1.34567 1.40983 1.42110 Alpha virt. eigenvalues -- 1.55381 1.56521 1.62792 1.64964 1.71134 Alpha virt. eigenvalues -- 1.74395 1.74903 1.79877 1.80472 1.82531 Alpha virt. eigenvalues -- 1.86760 1.92028 1.93579 1.96668 2.07963 Alpha virt. eigenvalues -- 2.18327 2.23870 2.33453 2.36983 2.40899 Alpha virt. eigenvalues -- 2.54373 2.60244 2.64125 2.68497 2.75069 Alpha virt. eigenvalues -- 2.79924 2.90410 2.96456 3.07594 3.21507 Alpha virt. eigenvalues -- 3.68156 3.94386 4.01369 4.03568 4.55888 Alpha virt. eigenvalues -- 4.70881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.511135 0.555112 0.283585 -0.007421 0.260160 -0.065289 2 O 0.555112 7.994651 -0.080457 0.007242 -0.064476 0.001826 3 O 0.283585 -0.080457 8.195306 0.223357 -0.085675 0.004095 4 H -0.007421 0.007242 0.223357 0.345819 0.009735 -0.000417 5 C 0.260160 -0.064476 -0.085675 0.009735 4.505059 0.552565 6 O -0.065289 0.001826 0.004095 -0.000417 0.552565 8.014487 7 O -0.085579 0.003858 0.001344 -0.000134 0.291334 -0.080514 8 H 0.009740 -0.000403 -0.000133 0.000012 -0.007363 0.006763 7 8 1 C -0.085579 0.009740 2 O 0.003858 -0.000403 3 O 0.001344 -0.000133 4 H -0.000134 0.000012 5 C 0.291334 -0.007363 6 O -0.080514 0.006763 7 O 8.175596 0.223766 8 H 0.223766 0.344680 Mulliken atomic charges: 1 1 C 0.538558 2 O -0.417353 3 O -0.541422 4 H 0.421805 5 C 0.538662 6 O -0.433516 7 O -0.529672 8 H 0.422937 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.538558 2 O -0.417353 3 O -0.119617 4 H 0.000000 5 C 0.538662 6 O -0.433516 7 O -0.106735 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.995682 2 O -0.634554 3 O -0.659898 4 H 0.299760 5 C 1.004072 6 O -0.657485 7 O -0.649599 8 H 0.302022 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.995682 2 O -0.634554 3 O -0.360138 4 H 0.000000 5 C 1.004072 6 O -0.657485 7 O -0.347576 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 494.4574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.1818 Z= 0.0001 Tot= 0.1818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7687 YY= -40.8436 ZZ= -31.1888 XY= 5.7008 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4984 YY= -9.5766 ZZ= 0.0782 XY= 5.7008 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1037 YYY= -0.5484 ZZZ= 0.0001 XYY= 0.0719 XXY= -0.4099 XXZ= 0.0014 XZZ= -0.0012 YZZ= -0.0688 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.0698 YYYY= -209.8319 ZZZZ= -23.3647 XXXY= 40.0334 XXXZ= -0.0012 YYYX= 8.2016 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -93.2866 XXZZ= -57.4581 YYZZ= -36.6007 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -0.0550 N-N= 2.311033873571D+02 E-N=-1.351601085850D+03 KE= 3.751109615087D+02 Exact polarizability: 37.736 -0.073 37.857 0.000 0.000 15.775 Approx polarizability: 46.657 -4.303 74.200 -0.001 0.001 22.856 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317232 -0.003015854 -0.000012364 2 8 -0.000530035 0.001779344 0.000002834 3 8 0.001012635 0.001772767 0.000001617 4 1 -0.000140104 -0.000510365 0.000000337 5 6 -0.000329057 -0.002826068 0.000021996 6 8 -0.000476021 0.001687853 -0.000007796 7 8 0.000929499 0.001625799 -0.000006447 8 1 -0.000149684 -0.000513477 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015854 RMS 0.001155704 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. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1033873571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 The nuclear repulsion energy is now 231.1033873571 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) = -378.313495989 A.U. after 10 cycles Convg = 0.2289D-08 -V/T = 2.0085 S**2 = 0.0000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 94 NOA= 23 NOB= 23 NVA= 71 NVB= 71 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. 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= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22307 -19.22139 -19.17012 -19.16849 -10.35140 Alpha occ. eigenvalues -- -10.35031 -1.14404 -1.12150 -1.05173 -1.03762 Alpha occ. eigenvalues -- -0.73113 -0.63748 -0.53374 -0.50309 -0.50102 Alpha occ. eigenvalues -- -0.49327 -0.44509 -0.43924 -0.41085 -0.34588 Alpha occ. eigenvalues -- -0.33967 -0.33827 -0.28155 Alpha virt. eigenvalues -- -0.07236 0.05189 0.06618 0.07165 0.20947 Alpha virt. eigenvalues -- 0.23301 0.25706 0.32632 0.41583 0.49285 Alpha virt. eigenvalues -- 0.53936 0.59476 0.61340 0.62202 0.64680 Alpha virt. eigenvalues -- 0.68574 0.74475 0.76489 0.81679 0.86137 Alpha virt. eigenvalues -- 0.87378 0.89373 0.91962 0.94069 0.95917 Alpha virt. eigenvalues -- 0.97744 1.02153 1.07039 1.11674 1.15259 Alpha virt. eigenvalues -- 1.22240 1.28907 1.34567 1.40983 1.42110 Alpha virt. eigenvalues -- 1.55381 1.56521 1.62792 1.64964 1.71134 Alpha virt. eigenvalues -- 1.74395 1.74903 1.79877 1.80472 1.82531 Alpha virt. eigenvalues -- 1.86760 1.92028 1.93579 1.96668 2.07963 Alpha virt. eigenvalues -- 2.18327 2.23870 2.33453 2.36983 2.40899 Alpha virt. eigenvalues -- 2.54373 2.60244 2.64125 2.68497 2.75069 Alpha virt. eigenvalues -- 2.79924 2.90410 2.96456 3.07594 3.21507 Alpha virt. eigenvalues -- 3.68156 3.94386 4.01369 4.03568 4.55888 Alpha virt. eigenvalues -- 4.70881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.505058 0.552565 0.291334 -0.007363 0.260160 -0.064476 2 O 0.552565 8.014486 -0.080514 0.006763 -0.065289 0.001826 3 O 0.291334 -0.080514 8.175595 0.223766 -0.085579 0.003858 4 H -0.007363 0.006763 0.223766 0.344680 0.009740 -0.000403 5 C 0.260160 -0.065289 -0.085579 0.009740 4.511136 0.555111 6 O -0.064476 0.001826 0.003858 -0.000403 0.555111 7.994652 7 O -0.085675 0.004095 0.001344 -0.000133 0.283584 -0.080457 8 H 0.009735 -0.000417 -0.000134 0.000012 -0.007421 0.007242 7 8 1 C -0.085675 0.009735 2 O 0.004095 -0.000417 3 O 0.001344 -0.000134 4 H -0.000133 0.000012 5 C 0.283584 -0.007421 6 O -0.080457 0.007242 7 O 8.195307 0.223357 8 H 0.223357 0.345819 Mulliken atomic charges: 1 1 C 0.538662 2 O -0.433515 3 O -0.529671 4 H 0.422937 5 C 0.538559 6 O -0.417353 7 O -0.541423 8 H 0.421805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.538662 2 O -0.433515 3 O -0.106735 4 H 0.000000 5 C 0.538559 6 O -0.417353 7 O -0.119617 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.004073 2 O -0.657486 3 O -0.649598 4 H 0.302022 5 C 0.995681 6 O -0.634554 7 O -0.659898 8 H 0.299760 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.004073 2 O -0.657486 3 O -0.347576 4 H 0.000000 5 C 0.995681 6 O -0.634554 7 O -0.360139 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 494.4574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.1818 Z= 0.0001 Tot= 0.1818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7687 YY= -40.8436 ZZ= -31.1888 XY= 5.7008 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4984 YY= -9.5766 ZZ= 0.0782 XY= 5.7008 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1036 YYY= 0.5485 ZZZ= 0.0001 XYY= -0.0719 XXY= 0.4100 XXZ= 0.0014 XZZ= 0.0012 YZZ= 0.0689 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.0698 YYYY= -209.8319 ZZZZ= -23.3647 XXXY= 40.0334 XXXZ= -0.0011 YYYX= 8.2016 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -93.2866 XXZZ= -57.4581 YYZZ= -36.6007 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -0.0550 N-N= 2.311033873571D+02 E-N=-1.351601085840D+03 KE= 3.751109615086D+02 Exact polarizability: 37.736 -0.073 37.857 0.000 0.000 15.775 Approx polarizability: 46.657 -4.303 74.200 -0.001 0.001 22.856 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328001 0.002826390 -0.000012155 2 8 0.000476357 -0.001688406 0.000002738 3 8 -0.000928947 -0.001625700 0.000001521 4 1 0.000149851 0.000513609 0.000000340 5 6 0.000316185 0.003016169 0.000021753 6 8 0.000530368 -0.001779895 -0.000007847 7 8 -0.001012088 -0.001772663 -0.000006183 8 1 0.000140272 0.000510495 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016169 RMS 0.001155783 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. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1033873571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 The nuclear repulsion energy is now 231.1033873706 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) = -378.313456498 A.U. after 8 cycles Convg = 0.3824D-08 -V/T = 2.0085 S**2 = 0.0000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 94 NOA= 23 NOB= 23 NVA= 71 NVB= 71 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. 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= 5.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22222 -19.22222 -19.16931 -19.16930 -10.35095 Alpha occ. eigenvalues -- -10.35077 -1.14402 -1.12149 -1.05173 -1.03764 Alpha occ. eigenvalues -- -0.73112 -0.63748 -0.53374 -0.50267 -0.50137 Alpha occ. eigenvalues -- -0.49327 -0.44512 -0.43922 -0.41088 -0.34588 Alpha occ. eigenvalues -- -0.33968 -0.33825 -0.28157 Alpha virt. eigenvalues -- -0.07236 0.05204 0.06603 0.07164 0.20947 Alpha virt. eigenvalues -- 0.23302 0.25705 0.32632 0.41582 0.49286 Alpha virt. eigenvalues -- 0.53935 0.59477 0.61344 0.62202 0.64678 Alpha virt. eigenvalues -- 0.68574 0.74491 0.76474 0.81681 0.86141 Alpha virt. eigenvalues -- 0.87387 0.89364 0.91962 0.94070 0.95911 Alpha virt. eigenvalues -- 0.97747 1.02151 1.07035 1.11675 1.15262 Alpha virt. eigenvalues -- 1.22235 1.28907 1.34566 1.40983 1.42110 Alpha virt. eigenvalues -- 1.55382 1.56521 1.62794 1.64965 1.71133 Alpha virt. eigenvalues -- 1.74396 1.74904 1.79877 1.80470 1.82530 Alpha virt. eigenvalues -- 1.86759 1.92028 1.93579 1.96668 2.07962 Alpha virt. eigenvalues -- 2.18327 2.23870 2.33455 2.36981 2.40898 Alpha virt. eigenvalues -- 2.54373 2.60244 2.64126 2.68496 2.75069 Alpha virt. eigenvalues -- 2.79925 2.90413 2.96452 3.07593 3.21506 Alpha virt. eigenvalues -- 3.68156 3.94386 4.01370 4.03567 4.55888 Alpha virt. eigenvalues -- 4.70881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.508119 0.553830 0.287455 -0.007395 0.260137 -0.064877 2 O 0.553830 8.004571 -0.080485 0.007002 -0.064877 0.001826 3 O 0.287455 -0.080485 8.185453 0.223568 -0.085621 0.003976 4 H -0.007395 0.007002 0.223568 0.345246 0.009737 -0.000410 5 C 0.260137 -0.064877 -0.085621 0.009737 4.508118 0.553830 6 O -0.064877 0.001826 0.003976 -0.000410 0.553830 8.004571 7 O -0.085621 0.003976 0.001344 -0.000133 0.287455 -0.080485 8 H 0.009737 -0.000410 -0.000133 0.000012 -0.007395 0.007002 7 8 1 C -0.085621 0.009737 2 O 0.003976 -0.000410 3 O 0.001344 -0.000133 4 H -0.000133 0.000012 5 C 0.287455 -0.007395 6 O -0.080485 0.007002 7 O 8.185454 0.223568 8 H 0.223568 0.345246 Mulliken atomic charges: 1 1 C 0.538614 2 O -0.425431 3 O -0.535556 4 H 0.422373 5 C 0.538617 6 O -0.425432 7 O -0.535557 8 H 0.422373 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.538614 2 O -0.425431 3 O -0.113183 4 H 0.000000 5 C 0.538617 6 O -0.425432 7 O -0.113184 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.999900 2 O -0.646022 3 O -0.654770 4 H 0.300892 5 C 0.999900 6 O -0.646022 7 O -0.654771 8 H 0.300892 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.999900 2 O -0.646022 3 O -0.353878 4 H 0.000000 5 C 0.999900 6 O -0.646022 7 O -0.353879 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 494.4574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0757 Tot= 0.0757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7687 YY= -40.8435 ZZ= -31.1889 XY= 5.7006 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4983 YY= -9.5765 ZZ= 0.0781 XY= 5.7006 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0799 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1251 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0846 XYZ= 0.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.0688 YYYY= -209.8306 ZZZZ= -23.3648 XXXY= 40.0332 XXXZ= -0.0011 YYYX= 8.2012 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -93.2862 XXZZ= -57.4582 YYZZ= -36.6007 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -0.0551 N-N= 2.311033873706D+02 E-N=-1.351601057852D+03 KE= 3.751109585196D+02 Exact polarizability: 37.734 -0.074 37.857 0.000 0.000 15.775 Approx polarizability: 46.655 -4.304 74.201 -0.001 0.001 22.856 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013878 -0.000100763 -0.000657227 2 8 -0.000030844 0.000063938 0.000638988 3 8 0.000041049 0.000063141 0.000684751 4 1 0.000003577 0.000001459 -0.000674078 5 6 -0.000014945 0.000101253 -0.000623093 6 8 0.000031223 -0.000064614 0.000628379 7 8 -0.000040534 -0.000063082 0.000676868 8 1 -0.000003403 -0.000001331 -0.000674588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684751 RMS 0.000382000 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. 94 basis functions, 176 primitive gaussians, 94 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1033873571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 The nuclear repulsion energy is now 231.1033873437 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) = -378.313456620 A.U. after 8 cycles Convg = 0.3455D-08 -V/T = 2.0085 S**2 = 0.0000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 94 NOA= 23 NOB= 23 NVA= 71 NVB= 71 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 30.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22222 -19.22222 -19.16931 -19.16930 -10.35095 Alpha occ. eigenvalues -- -10.35077 -1.14402 -1.12149 -1.05173 -1.03764 Alpha occ. eigenvalues -- -0.73112 -0.63748 -0.53374 -0.50267 -0.50137 Alpha occ. eigenvalues -- -0.49327 -0.44512 -0.43922 -0.41088 -0.34588 Alpha occ. eigenvalues -- -0.33968 -0.33825 -0.28157 Alpha virt. eigenvalues -- -0.07236 0.05204 0.06603 0.07164 0.20947 Alpha virt. eigenvalues -- 0.23302 0.25705 0.32632 0.41582 0.49286 Alpha virt. eigenvalues -- 0.53935 0.59477 0.61344 0.62202 0.64678 Alpha virt. eigenvalues -- 0.68574 0.74491 0.76474 0.81681 0.86141 Alpha virt. eigenvalues -- 0.87387 0.89364 0.91962 0.94070 0.95911 Alpha virt. eigenvalues -- 0.97747 1.02151 1.07035 1.11675 1.15262 Alpha virt. eigenvalues -- 1.22235 1.28907 1.34566 1.40983 1.42110 Alpha virt. eigenvalues -- 1.55382 1.56521 1.62794 1.64965 1.71133 Alpha virt. eigenvalues -- 1.74396 1.74904 1.79877 1.80470 1.82530 Alpha virt. eigenvalues -- 1.86759 1.92028 1.93579 1.96668 2.07962 Alpha virt. eigenvalues -- 2.18327 2.23870 2.33455 2.36981 2.40898 Alpha virt. eigenvalues -- 2.54373 2.60244 2.64126 2.68496 2.75069 Alpha virt. eigenvalues -- 2.79925 2.90413 2.96452 3.07593 3.21506 Alpha virt. eigenvalues -- 3.68156 3.94386 4.01370 4.03567 4.55888 Alpha virt. eigenvalues -- 4.70881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.508118 0.553830 0.287456 -0.007395 0.260137 -0.064877 2 O 0.553830 8.004571 -0.080485 0.007002 -0.064877 0.001826 3 O 0.287456 -0.080485 8.185452 0.223568 -0.085621 0.003976 4 H -0.007395 0.007002 0.223568 0.345246 0.009737 -0.000410 5 C 0.260137 -0.064877 -0.085621 0.009737 4.508122 0.553829 6 O -0.064877 0.001826 0.003976 -0.000410 0.553829 8.004572 7 O -0.085621 0.003976 0.001344 -0.000133 0.287455 -0.080486 8 H 0.009737 -0.000410 -0.000133 0.000012 -0.007395 0.007002 7 8 1 C -0.085621 0.009737 2 O 0.003976 -0.000410 3 O 0.001344 -0.000133 4 H -0.000133 0.000012 5 C 0.287455 -0.007395 6 O -0.080486 0.007002 7 O 8.185453 0.223568 8 H 0.223568 0.345246 Mulliken atomic charges: 1 1 C 0.538616 2 O -0.425432 3 O -0.535556 4 H 0.422373 5 C 0.538613 6 O -0.425432 7 O -0.535556 8 H 0.422373 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.538616 2 O -0.425432 3 O -0.113183 4 H 0.000000 5 C 0.538613 6 O -0.425432 7 O -0.113183 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.999901 2 O -0.646023 3 O -0.654770 4 H 0.300893 5 C 0.999898 6 O -0.646022 7 O -0.654770 8 H 0.300893 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.999901 2 O -0.646023 3 O -0.353877 4 H 0.000000 5 C 0.999898 6 O -0.646022 7 O -0.353877 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 494.4573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0759 Tot= 0.0759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7687 YY= -40.8435 ZZ= -31.1889 XY= 5.7007 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4983 YY= -9.5765 ZZ= 0.0781 XY= 5.7007 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0801 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1279 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0852 XYZ= -0.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.0686 YYYY= -209.8306 ZZZZ= -23.3648 XXXY= 40.0333 XXXZ= -0.0011 YYYX= 8.2012 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -93.2861 XXZZ= -57.4582 YYZZ= -36.6007 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= -0.0551 N-N= 2.311033873437D+02 E-N=-1.351601059428D+03 KE= 3.751109587264D+02 Exact polarizability: 37.734 -0.074 37.857 0.000 0.000 15.775 Approx polarizability: 46.655 -4.304 74.201 -0.001 0.001 22.856 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013993 -0.000100638 0.000632709 2 8 -0.000030854 0.000063907 -0.000633416 3 8 0.000040981 0.000063053 -0.000681613 4 1 0.000003574 0.000001460 0.000674755 5 6 -0.000015031 0.000100880 0.000666841 6 8 0.000031167 -0.000064388 -0.000644024 7 8 -0.000040419 -0.000062947 -0.000689497 8 1 -0.000003411 -0.000001328 0.000674245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689497 RMS 0.000384764 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= 2.2288553465D-04 Isotropic polarizability= 30.46 Bohr**3. 1 2 3 1 0.377370D+02 2 -0.731170D-01 0.378572D+02 3 -0.286491D-03 -0.430577D-05 0.157748D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.3434582712D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 1.4006689076D-03 Max difference in off-diagonal hyperpolarizabilities= 3.3022727031D-05 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.332570D-04 K= 2 block: 1 2 1 0.815791D-04 2 0.667430D-04 0.109791D-04 K= 3 block: 1 2 3 1 0.251366D-02 2 -0.646875D-03 -0.206955D-02 3 0.310362D-05 -0.632379D-05 -0.155486D-02 Full mass-weighted force constant matrix: Low frequencies --- -14.6950 -9.3404 -6.3998 -0.0005 0.0006 0.0008 Low frequencies --- 33.6490 263.0034 415.4525 Diagonal vibrational polarizability: 14.4874401 11.2841216 108.5798632 Diagonal vibrational hyperpolarizability: -0.0000223 0.0000276 0.1512674 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 -- 33.6490 263.0034 415.4525 Red. masses -- 12.0476 8.9582 2.7693 Frc consts -- 0.0080 0.3651 0.2816 IR Inten -- 3.8261 5.6831 12.7755 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.7500 0.7491 0.5986 Depolar (U) -- 0.8571 0.8566 0.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 -0.14 0.00 0.00 0.00 -0.25 2 8 0.00 0.00 0.43 0.35 0.00 0.00 0.00 0.00 0.10 3 8 0.00 0.00 -0.43 -0.34 0.09 0.00 0.00 0.00 0.05 4 1 0.00 0.00 -0.36 -0.25 0.41 0.00 0.00 0.00 0.65 5 6 0.00 0.00 0.03 0.01 -0.14 0.00 0.00 0.00 -0.25 6 8 0.00 0.00 0.43 0.35 0.00 0.00 0.00 0.00 0.10 7 8 0.00 0.00 -0.43 -0.34 0.09 0.00 0.00 0.00 0.05 8 1 0.00 0.00 -0.36 -0.25 0.41 0.00 0.00 0.00 0.65 4 5 6 A A A Frequencies -- 426.6541 527.4613 636.4011 Red. masses -- 8.7129 12.6534 3.7273 Frc consts -- 0.9345 2.0741 0.8894 IR Inten -- 0.0000 0.0000 135.5995 Raman Activ -- 3.3727 1.5982 0.0000 Depolar (P) -- 0.5604 0.5659 0.7500 Depolar (U) -- 0.7183 0.7228 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 -0.03 0.32 0.00 -0.18 0.04 0.00 2 8 0.34 0.09 0.00 -0.34 0.23 0.00 0.12 0.17 0.00 3 8 0.34 -0.10 0.00 0.31 0.21 0.00 0.02 -0.15 0.00 4 1 0.25 -0.42 0.00 0.19 -0.22 0.00 -0.11 -0.62 0.00 5 6 -0.13 -0.01 0.00 0.03 -0.32 0.00 -0.18 0.04 0.00 6 8 -0.34 -0.09 0.00 0.34 -0.23 0.00 0.12 0.17 0.00 7 8 -0.34 0.10 0.00 -0.31 -0.21 0.00 0.02 -0.15 0.00 8 1 -0.25 0.42 0.00 -0.19 0.22 0.00 -0.11 -0.62 0.00 7 8 9 A A A Frequencies -- 642.9162 691.9581 793.2212 Red. masses -- 1.1184 1.4979 3.9056 Frc consts -- 0.2724 0.4226 1.4478 IR Inten -- 0.0000 278.4619 0.0000 Raman Activ -- 10.3816 0.0000 11.3965 Depolar (P) -- 0.7500 0.6426 0.2143 Depolar (U) -- 0.8571 0.7824 0.3530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.11 0.18 -0.07 0.00 2 8 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 -0.18 0.00 3 8 0.00 0.00 0.05 0.00 0.00 -0.08 0.09 0.17 0.00 4 1 0.00 0.00 -0.70 0.00 0.00 0.69 0.21 0.59 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.11 -0.18 0.07 0.00 6 8 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.18 0.00 7 8 0.00 0.00 -0.05 0.00 0.00 -0.08 -0.09 -0.17 0.00 8 1 0.00 0.00 0.70 0.00 0.00 0.69 -0.21 -0.59 0.00 10 11 12 A A A Frequencies -- 818.4718 1160.5696 1227.8316 Red. masses -- 11.1629 3.8791 1.9020 Frc consts -- 4.4059 3.0784 1.6894 IR Inten -- 0.0000 492.9388 0.0000 Raman Activ -- 0.5561 0.0000 8.2224 Depolar (P) -- 0.7500 0.7445 0.4122 Depolar (U) -- 0.8571 0.8535 0.5838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.63 0.16 0.10 0.00 -0.09 -0.05 0.00 2 8 0.00 0.00 -0.16 -0.04 0.10 0.00 0.03 -0.07 0.00 3 8 0.00 0.00 -0.14 -0.09 -0.22 0.00 0.01 0.13 0.00 4 1 0.00 0.00 0.23 0.13 0.61 0.00 -0.19 -0.66 0.00 5 6 0.00 0.00 -0.63 0.16 0.10 0.00 0.09 0.05 0.00 6 8 0.00 0.00 0.16 -0.04 0.10 0.00 -0.03 0.07 0.00 7 8 0.00 0.00 0.14 -0.09 -0.22 0.00 -0.01 -0.13 0.00 8 1 0.00 0.00 -0.23 0.13 0.61 0.00 0.19 0.66 0.00 13 14 15 A A A Frequencies -- 1352.8747 1434.3241 1852.7608 Red. masses -- 1.7771 3.6587 12.0113 Frc consts -- 1.9163 4.4348 24.2930 IR Inten -- 29.4128 0.0000 510.2630 Raman Activ -- 0.0000 1.7443 0.0000 Depolar (P) -- 0.7496 0.6020 0.3831 Depolar (U) -- 0.8569 0.7516 0.5540 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 0.00 0.29 0.15 0.00 -0.18 0.52 0.00 2 8 -0.02 -0.02 0.00 -0.03 -0.04 0.00 0.15 -0.34 0.00 3 8 -0.07 0.01 0.00 -0.09 -0.03 0.00 -0.01 -0.06 0.00 4 1 -0.24 -0.64 0.00 -0.22 -0.58 0.00 0.06 0.22 0.00 5 6 0.15 0.07 0.00 -0.29 -0.15 0.00 -0.18 0.52 0.00 6 8 -0.02 -0.02 0.00 0.03 0.04 0.00 0.15 -0.34 0.00 7 8 -0.07 0.01 0.00 0.09 0.03 0.00 -0.01 -0.06 0.00 8 1 -0.24 -0.64 0.00 0.22 0.58 0.00 0.06 0.22 0.00 16 17 18 A A A Frequencies -- 1865.1292 3689.4315 3689.8792 Red. masses -- 10.3618 1.0643 1.0641 Frc consts -- 21.2374 8.5354 8.5362 IR Inten -- 0.0000 0.0001 136.0323 Raman Activ -- 21.9787 199.5782 0.0002 Depolar (P) -- 0.3854 0.3072 0.3079 Depolar (U) -- 0.5563 0.4700 0.4708 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.12 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.05 0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 4 1 -0.10 -0.32 0.00 0.68 -0.18 0.00 -0.68 0.18 0.00 5 6 -0.23 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.01 -0.05 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 8 1 0.10 0.32 0.00 -0.68 0.18 0.00 -0.68 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 89.99531 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 299.36398 505.25967 804.62365 X 0.99831 0.05809 0.00000 Y -0.05809 0.99831 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28933 0.17142 0.10765 Rotational constants (GHZ): 6.02859 3.57191 2.24296 Zero-point vibrational energy 128730.1 (Joules/Mol) 30.76723 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.41 378.40 597.74 613.86 758.90 (Kelvin) 915.64 925.01 995.57 1141.27 1177.60 1669.80 1766.57 1946.48 2063.67 2665.71 2683.50 5308.26 5308.91 Zero-point correction= 0.049031 (Hartree/Particle) Thermal correction to Energy= 0.054585 Thermal correction to Enthalpy= 0.055530 Thermal correction to Gibbs Free Energy= 0.018973 Sum of electronic and zero-point Energies= -378.264398 Sum of electronic and thermal Energies= -378.258843 Sum of electronic and thermal Enthalpies= -378.257899 Sum of electronic and thermal Free Energies= -378.294456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.253 18.427 76.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.404 Rotational 0.889 2.981 26.301 Vibrational 32.475 12.465 11.236 Vibration 1 0.594 1.983 5.602 Vibration 2 0.670 1.741 1.642 Vibration 3 0.779 1.437 0.908 Vibration 4 0.788 1.412 0.870 Vibration 5 0.882 1.189 0.593 Q Log10(Q) Ln(Q) Total Bot 0.187560D-08 -8.726861 -20.094340 Total V=0 0.669342D+14 13.825648 31.834731 Vib (Bot) 0.447563D-21 -21.349146 -49.158225 Vib (Bot) 1 0.615167D+01 0.788993 1.816723 Vib (Bot) 2 0.737418D+00 -0.132286 -0.304600 Vib (Bot) 3 0.424110D+00 -0.372521 -0.857761 Vib (Bot) 4 0.409448D+00 -0.387801 -0.892946 Vib (Bot) 5 0.303922D+00 -0.517239 -1.190986 Vib (V=0) 0.159721D+02 1.203363 2.770846 Vib (V=0) 1 0.667195D+01 0.824253 1.897913 Vib (V=0) 2 0.139095D+01 0.143310 0.329984 Vib (V=0) 3 0.115564D+01 0.062824 0.144658 Vib (V=0) 4 0.114626D+01 0.059282 0.136501 Vib (V=0) 5 0.108512D+01 0.035479 0.081693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335571D+08 7.525785 17.328760 Rotational 0.124882D+06 5.096500 11.735125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029198 -0.000012254 0.000098408 2 8 -0.000002198 0.000002785 -0.000072503 3 8 0.000062816 0.000001560 -0.000040915 4 1 0.000003891 0.000000338 0.000000135 5 6 0.000028397 0.000021869 -0.000099195 6 8 0.000002278 -0.000007820 0.000073188 7 8 -0.000062301 -0.000006306 0.000041066 8 1 -0.000003684 -0.000000171 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099195 RMS 0.000042701 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000029( 1) -0.000012( 9) 0.000098( 17) 2 O -0.000002( 2) 0.000003( 10) -0.000073( 18) 3 O 0.000063( 3) 0.000002( 11) -0.000041( 19) 4 H 0.000004( 4) 0.000000( 12) 0.000000( 20) 5 C 0.000028( 5) 0.000022( 13) -0.000099( 21) 6 O 0.000002( 6) -0.000008( 14) 0.000073( 22) 7 O -0.000062( 7) -0.000006( 15) 0.000041( 23) 8 H -0.000004( 8) 0.000000( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000099195 RMS 0.000042701 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 --- 0.00053 0.01682 0.02096 0.02991 0.04826 Eigenvalues --- 0.06094 0.08698 0.14105 0.14923 0.31401 Eigenvalues --- 0.37298 0.49916 0.68879 0.82583 1.01603 Eigenvalues --- 1.05825 1.73935 1.74770 Angle between quadratic step and forces= 61.74 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000018 0.000000 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.17245 -0.00003 0.00000 0.00003 0.00003 1.17248 Y1 -0.00012 -0.00001 0.00000 0.00001 0.00002 -0.00009 Z1 0.85982 0.00010 0.00000 0.00002 0.00002 0.85984 X2 1.10367 0.00000 0.00000 -0.00003 -0.00003 1.10364 Y2 -0.00012 0.00000 0.00000 0.00009 0.00011 -0.00001 Z2 3.13732 -0.00007 0.00000 -0.00008 -0.00008 3.13724 X3 3.28565 0.00006 0.00000 0.00022 0.00021 3.28586 Y3 -0.00032 0.00000 0.00000 -0.00009 -0.00007 -0.00040 Z3 -0.54255 -0.00004 0.00000 -0.00004 -0.00005 -0.54259 X4 4.69597 0.00000 0.00000 0.00015 0.00015 4.69613 Y4 -0.00044 0.00000 0.00000 -0.00011 -0.00010 -0.00053 Z4 0.64632 0.00000 0.00000 0.00004 0.00004 0.64635 X5 -1.17245 0.00003 0.00000 -0.00003 -0.00003 -1.17248 Y5 0.00000 0.00002 0.00000 0.00012 0.00014 0.00014 Z5 -0.85982 -0.00010 0.00000 -0.00002 -0.00002 -0.85984 X6 -1.10367 0.00000 0.00000 0.00003 0.00003 -1.10364 Y6 -0.00001 -0.00001 0.00000 0.00006 0.00008 0.00007 Z6 -3.13732 0.00007 0.00000 0.00008 0.00008 -3.13724 X7 -3.28565 -0.00006 0.00000 -0.00021 -0.00021 -3.28586 Y7 0.00051 -0.00001 0.00000 -0.00009 -0.00007 0.00044 Z7 0.54254 0.00004 0.00000 0.00005 0.00005 0.54259 X8 -4.69598 0.00000 0.00000 -0.00015 -0.00015 -4.69613 Y8 0.00070 0.00000 0.00000 -0.00015 -0.00012 0.00058 Z8 -0.64632 0.00000 0.00000 -0.00004 -0.00003 -0.64635 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.428455D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2O4|PCUSER|14-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Oxalic acid||0,1|C,0.6204323173,- 0.0000609715,0.4549995019|O,0.5840371847,-0.0000624693,1.6601991608|O, 1.7386907339,-0.0001710915,-0.2871025846|H,2.4850022793,-0.000231449,0 .3420152321|C,-0.6204318404,-0.0000001901,-0.4549985275|O,-0.584035873 4,-0.0000074879,-1.6601985738|O,-1.7386922836,0.0002698464,0.287101502 7|H,-2.485003233,0.0003718097,-0.3420171187||Version=x86-Win32-G03RevB .04|State=1-A|HF=-378.3134284|RMSD=3.340e-009|RMSF=4.270e-005|Dipole=0 .0000014,0.0000323,-0.0000005|DipoleDeriv=1.3630419,-0.0000829,-0.2522 077,-0.0001001,0.3412983,0.0000132,-0.3908207,0.0000435,1.2952567,-0.6 35387,0.0000264,-0.1404482,0.0000246,-0.3366521,0.0000188,0.1574878,-0 .0000225,-0.9659802,-1.0710308,0.0000657,0.4370575,0.0000646,-0.361518 6,-0.0000429,0.3102036,-0.0000235,-0.5316997,0.3433768,0.,-0.0444011,0 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ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 14 minutes 22.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 17:43:08 2010.