Entering Gaussian System, Link 0=g03 Input=i0009.gjf Output=i0009.log Initial command: l1.exe .\gxx.inp i0009.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1836. 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 19-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; -------------- Sulfur Dioxide -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.34729 0. -0.12987 O -0.09469 0. 1.31183 O 0.78928 0. -1.0521 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 16 0 -0.347295 0.000000 -0.129868 2 8 0 -0.094691 0.000000 1.311834 3 8 0 0.789281 0.000000 -1.052098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.463664 0.000000 3 O 1.463664 2.523803 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.370782 2 8 0 0.000000 1.261901 -0.370782 3 8 0 0.000000 -1.261901 -0.370782 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4722455 9.9209776 8.4605074 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 0.700676790224 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 0.000000000000 0.000000000000 0.700676790224 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 0.000000000000 0.000000000000 0.700676790224 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 0.000000000000 0.000000000000 0.700676790224 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 0.000000000000 0.000000000000 0.700676790224 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 0.000000000000 2.384647940126 -0.700676751090 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 7 SP 3 bf 21 - 24 0.000000000000 2.384647940126 -0.700676751090 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 8 SP 1 bf 25 - 28 0.000000000000 2.384647940126 -0.700676751090 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 0.000000000000 2.384647940126 -0.700676751090 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 0.000000000000 -2.384647940126 -0.700676751090 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 11 SP 3 bf 36 - 39 0.000000000000 -2.384647940126 -0.700676751090 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 12 SP 1 bf 40 - 43 0.000000000000 -2.384647940126 -0.700676751090 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 0.000000000000 -2.384647940126 -0.700676751090 0.8000000000D+00 0.1000000000D+01 There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9741250622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 21 5 8 15 NBsUse= 49 1.00D-06 NBFU= 21 5 8 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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 (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1291514. 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) = -548.587464024 A.U. after 12 cycles Convg = 0.3492D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 49 NOA= 16 NOB= 16 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1181452. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 8.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. Isotropic polarizability for W= 0.000000 19.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.08314 -19.21146 -19.21146 -8.12306 -6.08686 Alpha occ. eigenvalues -- -6.08671 -6.08152 -1.13820 -1.04702 -0.64398 Alpha occ. eigenvalues -- -0.49079 -0.48959 -0.48737 -0.36622 -0.35417 Alpha occ. eigenvalues -- -0.33015 Alpha virt. eigenvalues -- -0.13294 0.04736 0.06804 0.23846 0.28661 Alpha virt. eigenvalues -- 0.32723 0.39492 0.65018 0.65444 0.65454 Alpha virt. eigenvalues -- 0.76731 0.78947 0.92173 0.94277 0.99013 Alpha virt. eigenvalues -- 0.99171 1.02729 1.13850 1.24186 1.29482 Alpha virt. eigenvalues -- 1.74004 1.74808 1.75585 1.77051 1.85663 Alpha virt. eigenvalues -- 1.96835 2.02313 2.18638 2.63512 2.76096 Alpha virt. eigenvalues -- 3.55813 3.58264 3.89242 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O EIGENVALUES -- -89.08314 -19.21146 -19.21146 -8.12306 -6.08686 1 1 S 1S 0.99612 0.00000 0.00002 -0.27987 0.00000 2 2S 0.01485 0.00000 -0.00011 1.02267 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.99037 5 2PZ -0.00009 0.00000 -0.00001 -0.01015 0.00000 6 3S -0.02413 0.00000 0.00079 0.07421 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00040 0.00000 0.00000 0.03450 9 3PZ 0.00006 0.00000 -0.00013 -0.00286 0.00000 10 4S 0.00249 0.00000 -0.00246 -0.01050 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00153 0.00000 0.00000 -0.00506 13 4PZ 0.00009 0.00000 0.00112 -0.00061 0.00000 14 5XX 0.00856 0.00000 -0.00015 -0.01681 0.00000 15 5YY 0.00857 0.00000 -0.00008 -0.01439 0.00000 16 5ZZ 0.00854 0.00000 -0.00022 -0.01617 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00016 0.00000 0.00000 -0.00373 20 2 O 1S 0.00003 0.70205 0.70204 -0.00013 -0.00034 21 2S 0.00006 0.01843 0.01841 0.00038 0.00071 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00010 -0.00058 -0.00058 -0.00023 -0.00023 24 2PZ -0.00005 0.00026 0.00034 0.00012 0.00015 25 3S 0.00006 0.00741 0.00768 -0.00291 -0.00500 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00021 -0.00001 -0.00031 0.00294 0.00425 28 3PZ 0.00009 0.00020 -0.00003 -0.00153 -0.00296 29 4XX 0.00010 -0.00556 -0.00552 0.00020 0.00028 30 4YY -0.00008 -0.00553 -0.00554 -0.00004 0.00002 31 4ZZ 0.00003 -0.00552 -0.00555 0.00013 -0.00004 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00013 0.00003 -0.00001 0.00015 0.00045 35 3 O 1S 0.00003 -0.70205 0.70204 -0.00013 0.00034 36 2S 0.00006 -0.01843 0.01841 0.00038 -0.00071 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00010 -0.00058 0.00058 0.00023 -0.00023 39 2PZ -0.00005 -0.00026 0.00034 0.00012 -0.00015 40 3S 0.00006 -0.00741 0.00768 -0.00291 0.00500 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00021 -0.00001 0.00031 -0.00294 0.00425 43 3PZ 0.00009 -0.00020 -0.00003 -0.00153 0.00296 44 4XX 0.00010 0.00556 -0.00552 0.00020 -0.00028 45 4YY -0.00008 0.00553 -0.00554 -0.00004 -0.00002 46 4ZZ 0.00003 0.00552 -0.00555 0.00013 0.00004 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00013 0.00003 0.00001 -0.00015 0.00045 6 7 8 9 10 (B1)--O (A1)--O (A1)--O (B2)--O (A1)--O EIGENVALUES -- -6.08671 -6.08152 -1.13820 -1.04702 -0.64398 1 1 S 1S 0.00000 -0.00306 0.04802 0.00000 0.06177 2 2S 0.00000 0.01127 -0.21798 0.00000 -0.27276 3 2PX 0.99149 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.12925 0.00000 5 2PZ 0.00000 0.99120 0.06134 0.00000 -0.04902 6 3S 0.00000 -0.00131 0.43308 0.00000 0.66332 7 3PX 0.02838 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.28067 0.00000 9 3PZ 0.00000 0.02997 -0.12674 0.00000 0.11517 10 4S 0.00000 -0.00476 0.01483 0.00000 0.21214 11 4PX -0.00745 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.02592 0.00000 13 4PZ 0.00000 -0.00541 0.02214 0.00000 0.04010 14 5XX 0.00000 0.00110 -0.04194 0.00000 0.00523 15 5YY 0.00000 -0.00088 0.03593 0.00000 -0.02663 16 5ZZ 0.00000 -0.00159 -0.01542 0.00000 -0.01785 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00096 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.07747 0.00000 20 2 O 1S 0.00000 0.00007 -0.12478 -0.14915 0.10418 21 2S 0.00000 -0.00087 0.27890 0.33596 -0.23463 22 2PX -0.00010 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00031 -0.10405 -0.08931 -0.13457 24 2PZ 0.00000 -0.00017 0.05519 0.05951 0.10988 25 3S 0.00000 0.00505 0.23609 0.30137 -0.34720 26 3PX -0.00030 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00320 -0.03615 -0.02328 -0.05568 28 3PZ 0.00000 0.00096 0.01695 0.01753 0.04528 29 4XX 0.00000 -0.00053 -0.00229 -0.00261 0.00125 30 4YY 0.00000 0.00010 0.01453 0.00540 0.01080 31 4ZZ 0.00000 -0.00108 0.00023 -0.00032 0.00779 32 4XY 0.00066 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00035 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00038 -0.01151 -0.00803 -0.00895 35 3 O 1S 0.00000 0.00007 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0.00000 0.00005 -0.00004 43 3PZ 0.00000 0.00000 0.00380 0.00000 0.00000 44 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 45 4YY 0.00000 -0.00004 0.00000 0.00000 0.00002 46 4ZZ 0.00000 0.00020 0.00000 0.00000 0.00000 47 4XY -0.00013 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00005 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00251 32 4XY 0.00000 0.00246 33 4XZ 0.00000 0.00000 0.00089 34 4YZ 0.00000 0.00000 0.00000 0.00181 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 2.08037 36 2S 0.00000 0.00000 0.00000 0.00000 -0.04463 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00008 0.00000 0.00000 0.00000 -0.04199 41 3PX 0.00000 -0.00013 0.00000 0.00000 0.00000 42 3PY 0.00020 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00046 45 4YY 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00037 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 4ZZ 0.00251 47 4XY 0.00000 0.00246 48 4XZ 0.00000 0.00000 0.00089 49 4YZ 0.00000 0.00000 0.00000 0.00181 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98941 3 2PX 1.98836 4 2PY 1.98773 5 2PZ 1.99014 6 3S 1.47745 7 3PX 0.77139 8 3PY 0.77989 9 3PZ 0.97725 10 4S 0.47756 11 4PX 0.23969 12 4PY 0.04945 13 4PZ 0.15491 14 5XX -0.00011 15 5YY 0.06802 16 5ZZ 0.01720 17 5XY 0.08269 18 5XZ 0.01229 19 5YZ 0.11939 20 2 O 1S 1.99290 21 2S 0.94697 22 2PX 0.84531 23 2PY 0.92053 24 2PZ 1.05239 25 3S 0.95934 26 3PX 0.59642 27 3PY 0.45327 28 3PZ 0.61935 29 4XX -0.00486 30 4YY 0.01206 31 4ZZ -0.00299 32 4XY 0.00816 33 4XZ 0.00290 34 4YZ 0.00759 35 3 O 1S 1.99290 36 2S 0.94697 37 2PX 0.84531 38 2PY 0.92053 39 2PZ 1.05239 40 3S 0.95934 41 3PX 0.59642 42 3PY 0.45327 43 3PZ 0.61935 44 4XX -0.00486 45 4YY 0.01206 46 4ZZ -0.00299 47 4XY 0.00816 48 4XZ 0.00290 49 4YZ 0.00759 Condensed to atoms (all electrons): 1 2 3 1 S 14.666594 0.257382 0.257382 2 O 0.257382 8.189016 -0.037077 3 O 0.257382 -0.037077 8.189016 Mulliken atomic charges: 1 1 S 0.818642 2 O -0.409321 3 O -0.409321 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.818642 2 O -0.409321 3 O -0.409321 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.032560 2 O -0.516280 3 O -0.516280 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.032560 2 O -0.516280 3 O -0.516280 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 158.5569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7766 Tot= 1.7766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5960 YY= -26.7722 ZZ= -22.3878 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6560 YY= -3.5202 ZZ= 0.8642 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5667 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1194 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5388 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0052 YYYY= -129.6354 ZZZZ= -39.4487 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1452 XXZZ= -9.3863 YYZZ= -27.1393 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059741250622D+02 E-N=-1.511897505985D+03 KE= 5.459051441077D+02 Symmetry A1 KE= 3.930941390058D+02 Symmetry A2 KE= 4.601001741325D+00 Symmetry B1 KE= 3.901943883816D+01 Symmetry B2 KE= 1.091905645224D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.08314 120.98139 2 (B2)--O -19.21146 29.03141 3 (A1)--O -19.21146 29.03120 4 (A1)--O -8.12306 18.51911 5 (B2)--O -6.08686 17.49917 6 (B1)--O -6.08671 17.53142 7 (A1)--O -6.08152 17.52511 8 (A1)--O -1.13820 2.77071 9 (B2)--O -1.04702 2.96118 10 (A1)--O -0.64398 3.11878 11 (B2)--O -0.49079 2.72023 12 (B1)--O -0.48959 1.97830 13 (A1)--O -0.48737 2.15196 14 (A2)--O -0.36622 2.30050 15 (B2)--O -0.35417 2.38328 16 (A1)--O -0.33015 2.44881 17 (B1)--V -0.13294 2.63238 18 (A1)--V 0.04736 2.43715 19 (B2)--V 0.06804 1.86188 20 (A1)--V 0.23846 2.04454 21 (B1)--V 0.28661 1.88527 22 (A1)--V 0.32723 2.59378 23 (B2)--V 0.39492 3.10954 24 (B1)--V 0.65018 2.55573 25 (A2)--V 0.65444 2.82952 26 (A1)--V 0.65454 2.71888 27 (A1)--V 0.76731 2.53055 28 (B2)--V 0.78947 2.56692 29 (A2)--V 0.92173 3.08188 30 (A1)--V 0.94277 2.92941 31 (B2)--V 0.99013 3.23272 32 (B1)--V 0.99171 3.26886 33 (A1)--V 1.02729 3.95347 34 (B2)--V 1.13850 3.88003 35 (B2)--V 1.24186 3.00238 36 (A1)--V 1.29482 2.34055 37 (A2)--V 1.74004 2.80982 38 (B1)--V 1.74808 2.83449 39 (B2)--V 1.75585 2.86420 40 (A1)--V 1.77051 2.88265 41 (B2)--V 1.85663 3.19214 42 (B1)--V 1.96835 3.34398 43 (A2)--V 2.02313 3.33273 44 (A1)--V 2.18638 3.64150 45 (A1)--V 2.63512 4.85280 46 (B2)--V 2.76096 5.04530 47 (A1)--V 3.55813 10.01189 48 (B2)--V 3.58264 9.98820 49 (A1)--V 3.89242 12.73822 Total kinetic energy from orbitals= 5.459051441077D+02 Exact polarizability: 13.097 0.000 29.119 0.000 0.000 15.920 Approx polarizability: 19.615 0.000 73.234 0.000 0.000 24.588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007619 0.000000000 -0.000002849 2 8 0.000004130 0.000000000 0.000000567 3 8 0.000003489 0.000000000 0.000002282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007619 RMS 0.000003349 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000008( 1) 0.000000( 4) -0.000003( 7) 2 O 0.000004( 2) 0.000000( 5) 0.000001( 8) 3 O 0.000003( 3) 0.000000( 6) 0.000002( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000007619 RMS 0.000003349 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. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9741250622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 105.9741250622 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1291439. SCF Done: E(RB+HF-LYP) = -548.587487412 A.U. after 8 cycles Convg = 0.2343D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 49 NOA= 16 NOB= 16 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181205. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 19.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08315 -19.21146 -19.21146 -8.12307 -6.08686 Alpha occ. eigenvalues -- -6.08672 -6.08153 -1.13820 -1.04702 -0.64399 Alpha occ. eigenvalues -- -0.49080 -0.48961 -0.48735 -0.36623 -0.35418 Alpha occ. eigenvalues -- -0.33016 Alpha virt. eigenvalues -- -0.13294 0.04735 0.06804 0.23833 0.28672 Alpha virt. eigenvalues -- 0.32724 0.39491 0.65018 0.65444 0.65453 Alpha virt. eigenvalues -- 0.76731 0.78947 0.92173 0.94277 0.99013 Alpha virt. eigenvalues -- 0.99170 1.02728 1.13849 1.24186 1.29482 Alpha virt. eigenvalues -- 1.74004 1.74808 1.75585 1.77051 1.85662 Alpha virt. eigenvalues -- 1.96835 2.02313 2.18638 2.63512 2.76095 Alpha virt. eigenvalues -- 3.55813 3.58264 3.89242 Condensed to atoms (all electrons): 1 2 3 1 S 14.666665 0.257356 0.257356 2 O 0.257356 8.189030 -0.037074 3 O 0.257356 -0.037074 8.189030 Mulliken atomic charges: 1 1 S 0.818624 2 O -0.409312 3 O -0.409312 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.818624 2 O -0.409312 3 O -0.409312 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.032554 2 O -0.516277 3 O -0.516277 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.032554 2 O -0.516277 3 O -0.516277 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 158.5571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0629 Y= 0.0000 Z= 1.7766 Tot= 1.7777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5962 YY= -26.7721 ZZ= -22.3879 XY= 0.0000 XZ= -0.0128 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6559 YY= -3.5201 ZZ= 0.8642 XY= 0.0000 XZ= -0.0128 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0866 YYY= 0.0000 ZZZ= -0.5667 XYY= -0.0571 XXY= 0.0000 XXZ= -0.1195 XZZ= -0.0382 YZZ= 0.0000 YYZ= 1.5387 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0060 YYYY= -129.6352 ZZZZ= -39.4489 XXXY= 0.0000 XXXZ= -0.0206 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0238 ZZZY= 0.0000 XXYY= -23.1453 XXZZ= -9.3865 YYZZ= -27.1393 XXYZ= 0.0000 YYXZ= 0.0037 ZZXY= 0.0000 N-N= 1.059741250622D+02 E-N=-1.511897344913D+03 KE= 5.459050919035D+02 Exact polarizability: 13.098 0.000 29.121 0.004 0.000 15.921 Approx polarizability: 19.615 0.000 73.235 -0.012 0.000 24.588 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000942712 0.000000000 0.000007143 2 8 0.000471356 -0.000000903 -0.000003572 3 8 0.000471356 0.000000903 -0.000003572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942712 RMS 0.000384872 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9741250622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 105.9741250622 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1291439. SCF Done: E(RB+HF-LYP) = -548.587516019 A.U. after 9 cycles Convg = 0.3508D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 49 NOA= 16 NOB= 16 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181205. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 19.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08314 -19.21162 -19.21131 -8.12306 -6.08686 Alpha occ. eigenvalues -- -6.08671 -6.08152 -1.13821 -1.04702 -0.64400 Alpha occ. eigenvalues -- -0.49085 -0.48960 -0.48732 -0.36622 -0.35418 Alpha occ. eigenvalues -- -0.33015 Alpha virt. eigenvalues -- -0.13294 0.04735 0.06803 0.23845 0.28661 Alpha virt. eigenvalues -- 0.32723 0.39493 0.65018 0.65444 0.65453 Alpha virt. eigenvalues -- 0.76693 0.78983 0.92167 0.94271 0.99018 Alpha virt. eigenvalues -- 0.99175 1.02729 1.13850 1.24184 1.29483 Alpha virt. eigenvalues -- 1.73985 1.74826 1.75573 1.77063 1.85662 Alpha virt. eigenvalues -- 1.96833 2.02315 2.18639 2.63510 2.76097 Alpha virt. eigenvalues -- 3.55805 3.58272 3.89242 Condensed to atoms (all electrons): 1 2 3 1 S 14.666699 0.253571 0.261112 2 O 0.253571 8.201741 -0.037076 3 O 0.261112 -0.037076 8.176346 Mulliken atomic charges: 1 1 S 0.818618 2 O -0.418236 3 O -0.400382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.818618 2 O -0.418236 3 O -0.400382 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.032534 2 O -0.529204 3 O -0.503330 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.032534 2 O -0.529204 3 O -0.503330 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 158.5571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1399 Z= 1.7765 Tot= 1.7820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5961 YY= -26.7722 ZZ= -22.3879 XY= 0.0000 XZ= 0.0000 YZ= 0.0360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6560 YY= -3.5201 ZZ= 0.8642 XY= 0.0000 XZ= 0.0000 YZ= 0.0360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4187 ZZZ= -0.5668 XYY= 0.0000 XXY= -0.0579 XXZ= -0.1195 XZZ= 0.0000 YZZ= -0.0816 YYZ= 1.5387 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0055 YYYY= -129.6361 ZZZZ= -39.4491 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.1309 ZZZX= 0.0000 ZZZY= 0.0236 XXYY= -23.1453 XXZZ= -9.3865 YYZZ= -27.1395 XXYZ= 0.0122 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059741250622D+02 E-N=-1.511897471412D+03 KE= 5.459051411899D+02 Exact polarizability: 13.098 0.000 29.120 0.000 0.037 15.921 Approx polarizability: 19.615 0.000 73.233 0.000 0.237 24.588 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.003011067 0.000020238 2 8 0.000000000 0.001526462 -0.000617790 3 8 0.000000000 0.001484605 0.000597552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011067 RMS 0.001262264 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9741250622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 105.9741250634 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1291439. SCF Done: E(RB+HF-LYP) = -548.586171606 A.U. after 8 cycles Convg = 0.2413D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 49 NOA= 16 NOB= 16 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181205. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 19.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08331 -19.21150 -19.21150 -8.12330 -6.08709 Alpha occ. eigenvalues -- -6.08696 -6.08179 -1.13814 -1.04695 -0.64418 Alpha occ. eigenvalues -- -0.49029 -0.48965 -0.48772 -0.36589 -0.35409 Alpha occ. eigenvalues -- -0.33019 Alpha virt. eigenvalues -- -0.13332 0.04743 0.06639 0.23597 0.28546 Alpha virt. eigenvalues -- 0.32731 0.39346 0.64974 0.65407 0.65424 Alpha virt. eigenvalues -- 0.76818 0.79094 0.92241 0.94280 0.99128 Alpha virt. eigenvalues -- 0.99214 1.02719 1.13805 1.24152 1.29567 Alpha virt. eigenvalues -- 1.74049 1.74851 1.75634 1.77092 1.85690 Alpha virt. eigenvalues -- 1.96876 2.02346 2.18676 2.63557 2.76146 Alpha virt. eigenvalues -- 3.55856 3.58300 3.89194 Condensed to atoms (all electrons): 1 2 3 1 S 14.674525 0.257568 0.257568 2 O 0.257568 8.184975 -0.037374 3 O 0.257568 -0.037374 8.184975 Mulliken atomic charges: 1 1 S 0.810339 2 O -0.405169 3 O -0.405169 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.810339 2 O -0.405169 3 O -0.405169 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.021775 2 O -0.510888 3 O -0.510888 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.021775 2 O -0.510888 3 O -0.510888 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 158.5530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7000 Tot= 1.7000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6068 YY= -26.7330 ZZ= -22.4109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6434 YY= -3.4828 ZZ= 0.8394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.7096 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1579 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4470 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0389 YYYY= -129.4954 ZZZZ= -39.5589 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1380 XXZZ= -9.4088 YYZZ= -27.1167 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059741250634D+02 E-N=-1.511893084910D+03 KE= 5.459044278768D+02 Exact polarizability: 13.102 0.000 29.158 0.000 0.000 15.974 Approx polarizability: 19.607 0.000 73.581 0.000 0.000 24.688 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.001878191 2 8 0.000000000 -0.000000823 0.000939095 3 8 0.000000000 0.000000823 0.000939095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878191 RMS 0.000766768 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. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9741250622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 105.9741250610 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1291439. SCF Done: E(RB+HF-LYP) = -548.588813298 A.U. after 8 cycles Convg = 0.2845D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 49 NOA= 16 NOB= 16 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181205. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 19.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08299 -19.21143 -19.21143 -8.12283 -6.08663 Alpha occ. eigenvalues -- -6.08648 -6.08126 -1.13827 -1.04709 -0.64381 Alpha occ. eigenvalues -- -0.49130 -0.48953 -0.48702 -0.36657 -0.35427 Alpha occ. eigenvalues -- -0.33011 Alpha virt. eigenvalues -- -0.13257 0.04726 0.06969 0.24087 0.28775 Alpha virt. eigenvalues -- 0.32724 0.39637 0.65062 0.65481 0.65482 Alpha virt. eigenvalues -- 0.76642 0.78799 0.92104 0.94275 0.98897 Alpha virt. eigenvalues -- 0.99127 1.02738 1.13894 1.24220 1.29397 Alpha virt. eigenvalues -- 1.73958 1.74763 1.75536 1.77010 1.85635 Alpha virt. eigenvalues -- 1.96794 2.02279 2.18600 2.63466 2.76044 Alpha virt. eigenvalues -- 3.55770 3.58227 3.89290 Condensed to atoms (all electrons): 1 2 3 1 S 14.658823 0.257138 0.257138 2 O 0.257138 8.193093 -0.036781 3 O 0.257138 -0.036781 8.193093 Mulliken atomic charges: 1 1 S 0.826901 2 O -0.413451 3 O -0.413451 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.826901 2 O -0.413451 3 O -0.413451 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 1.043292 2 O -0.521646 3 O -0.521646 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.043292 2 O -0.521646 3 O -0.521646 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 158.5613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8530 Tot= 1.8530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5853 YY= -26.8113 ZZ= -22.3652 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6686 YY= -3.5574 ZZ= 0.8887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4245 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0812 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6302 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9722 YYYY= -129.7754 ZZZZ= -39.3405 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1526 XXZZ= -9.3643 YYZZ= -27.1624 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059741250610D+02 E-N=-1.511901625072D+03 KE= 5.459057895022D+02 Exact polarizability: 13.094 0.000 29.083 0.000 0.000 15.870 Approx polarizability: 19.623 0.000 72.891 0.000 0.000 24.490 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.001921809 2 8 0.000000000 0.000001197 -0.000960904 3 8 0.000000000 -0.000001197 -0.000960904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921809 RMS 0.000784575 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= 1.2874774173D-08 Isotropic polarizability= 19.38 Bohr**3. 1 2 3 1 0.130985D+02 2 0.000000D+00 0.291202D+02 3 0.000000D+00 0.000000D+00 0.159210D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.6372924841D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 2 D= 1.2433679334D-04 Max difference in off-diagonal hyperpolarizabilities= 5.1820641952D-04 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.210928D+01 2 0.000000D+00 0.197503D+02 3 0.000000D+00 0.000000D+00 0.274768D+02 Full mass-weighted force constant matrix: Low frequencies --- -31.2123 -11.1806 -10.5002 -0.0033 -0.0028 0.0017 Low frequencies --- 502.0783 1140.1916 1337.1704 Diagonal vibrational polarizability: 0.0000000 2.4856874 4.1959831 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 29.6788799 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 A1 A1 B2 Frequencies -- 502.0783 1140.1916 1337.1703 Red. masses -- 18.5520 18.0143 20.3275 Frc consts -- 2.7554 13.7982 21.4145 IR Inten -- 33.9377 27.6783 165.1531 Raman Activ -- 3.5862 21.0930 9.3515 Depolar (P) -- 0.7191 0.2050 0.7500 Depolar (U) -- 0.8366 0.3402 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.40 0.00 0.00 0.36 0.00 0.52 0.00 2 8 0.00 -0.51 -0.40 0.00 0.56 -0.36 0.00 -0.52 0.31 3 8 0.00 0.51 -0.40 0.00 -0.56 -0.36 0.00 -0.52 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 31.40196 181.91163 213.31359 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.75823 0.47613 0.40604 Rotational constants (GHZ): 57.47225 9.92098 8.46051 Zero-point vibrational energy 17821.0 (Joules/Mol) 4.25932 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 722.38 1640.48 1923.89 (Kelvin) Zero-point correction= 0.006788 (Hartree/Particle) Thermal correction to Energy= 0.009874 Thermal correction to Enthalpy= 0.010818 Thermal correction to Gibbs Free Energy= -0.017435 Sum of electronic and zero-point Energies= -548.580676 Sum of electronic and thermal Energies= -548.577590 Sum of electronic and thermal Enthalpies= -548.576646 Sum of electronic and thermal Free Energies= -548.604900 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.196 7.585 59.464 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.349 Vibrational 4.418 1.624 0.729 Vibration 1 0.857 1.245 0.653 Q Log10(Q) Ln(Q) Total Bot 0.104653D+09 8.019752 18.466161 Total V=0 0.138629D+12 11.141854 25.655067 Vib (Bot) 0.833068D-03 -3.079320 -7.090396 Vib (Bot) 1 0.326741D+00 -0.485796 -1.118587 Vib (V=0) 0.110353D+01 0.042783 0.098511 Vib (V=0) 1 0.109729D+01 0.040323 0.092847 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.624790D+04 3.795734 8.740001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007619 0.000000000 -0.000002849 2 8 0.000004130 0.000000000 0.000000567 3 8 0.000003489 0.000000000 0.000002282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007619 RMS 0.000003349 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000008( 1) 0.000000( 4) -0.000003( 7) 2 O 0.000004( 2) 0.000000( 5) 0.000001( 8) 3 O 0.000003( 3) 0.000000( 6) 0.000002( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000007619 RMS 0.000003349 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.49652 Y1 0.00000 -0.00008 Z1 -0.15924 0.00000 0.86282 X2 -0.08603 0.00000 -0.13117 0.06250 Y2 0.00000 0.00004 0.00000 0.00000 -0.00005 Z2 -0.08276 0.00000 -0.59364 0.09046 0.00000 X3 -0.41049 0.00000 0.29041 0.02353 0.00000 Y3 0.00000 0.00004 0.00000 0.00000 0.00001 Z3 0.24200 0.00000 -0.26918 0.04071 0.00000 Z2 X3 Y3 Z3 Z2 0.60808 X3 -0.00770 0.38696 Y3 0.00000 0.00000 -0.00005 Z3 -0.01444 -0.28271 0.00000 0.28362 Eigenvalues --- 0.18292 0.95620 1.49793 Angle between quadratic step and forces= 33.80 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000000 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65629 -0.00001 0.00000 -0.00002 -0.00002 -0.65632 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.24541 0.00000 0.00000 -0.00001 -0.00001 -0.24542 X2 -0.17894 0.00000 0.00000 0.00002 0.00002 -0.17892 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.47901 0.00000 0.00000 -0.00001 -0.00001 2.47899 X3 1.49152 0.00000 0.00000 0.00001 0.00001 1.49153 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -1.98818 0.00000 0.00000 0.00002 0.00002 -1.98816 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.692026D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|O2S1|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Sulfur Dioxide||0,1|S,-0.3472949278 ,0.,-0.1298678709|O,-0.0946908332,0.,1.311833851|O,0.7892806501,0.,-1. 0520981238||Version=x86-Win32-G03RevB.04|State=1-A1|HF=-548.587464|RMS D=3.492e-009|RMSF=3.349e-006|Dipole=-0.654701,0.,-0.2448197|DipoleDeri v=1.0774561,0.,-0.1929239,0.,0.4989902,0.,-0.1929239,0.,1.5212344,-0.4 330748,0.,-0.1855821,0.,-0.2494951,0.,0.1354743,0.,-0.8662705,-0.64438 13,0.,0.378506,0.,-0.2494951,0.,0.0574496,0.,-0.654964|Polar=17.540285 9,0.,13.0984607,-4.330192,0.,27.5009238|PolarDeriv=-8.7694882,0.,0.526 4547,1.6901878,0.,-4.7424255,0.,-1.8869641,0.,0.,-0.7056136,0.,1.91400 15,0.,0.1968631,-5.3409519,0.,-6.9666623,0.6315845,0.,-0.2646861,3.985 8004,0.,1.6254507,0.,-0.233187,0.,0.,3.4994758,0.,-0.1847072,0.,-0.094 5306,0.407036,0.,14.7421323,8.1379037,0.,-0.2617686,-5.6759882,0.,3.11 69748,0.,2.1201511,0.,0.,-2.7938622,0.,-1.7292943,0.,-0.1023325,4.9339 159,0.,-7.77547|HyperPolar=-29.387376,0.,-1.9756702,0.,2.8460941,0.,-0 .7387844,-14.8481699,0.,-19.3875858|PG=C02V [C2(S1),SGV(O2)]|NImag=0|| 0.49651812,0.,-0.00007565,-0.15924233,0.,0.86281947,-0.08603021,0.,-0. 13116750,0.06250263,0.,0.00003782,0.,0.,-0.00005228,-0.08276135,0.,-0. 59363858,0.09045804,0.,0.60808026,-0.41048791,0.,0.29040983,0.02352758 ,0.,-0.00769669,0.38696033,0.,0.00003782,0.,0.,0.00001446,0.,0.,-0.000 05228,0.24200368,0.,-0.26918088,0.04070946,0.,-0.01444167,-0.28271314, 0.,0.28362255||0.00000762,0.,0.00000285,-0.00000413,0.,-0.00000057,-0. 00000349,0.,-0.00000228|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:21:03 2010.