Entering Gaussian System, Link 0=g03 Input=i0004.gjf Output=i0004.log Initial command: l1.exe .\gxx.inp i0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2348. 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; ------ Oxygen ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. -0.60796 O 0. 0. 0.60796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.607963 2 8 0 0.000000 0.000000 0.607963 --------------------------------------------------------------------- Stoichiometry O2 Framework group D*H[C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.607963 2 8 0 0.000000 0.000000 -0.607963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.7416412 42.7416412 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 1.148883279976 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 1.148883279976 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 1.148883279976 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 1.148883279976 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 -1.148883279976 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 0.000000000000 0.000000000000 -1.148883279976 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 0.000000000000 0.000000000000 -1.148883279976 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.000000000000 -1.148883279976 0.8000000000D+00 0.1000000000D+01 There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8531340457 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 NBFU= 8 1 3 3 1 8 3 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.70D-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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) 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= 588928. 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) = -150.257426645 A.U. after 9 cycles Convg = 0.2588D-08 -V/T = 2.0083 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.70892338D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 538757. There are 6 degrees of freedom in the 1st order CPHF. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 6 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 6.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 6.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.30735 -19.30711 -1.27671 -0.79818 -0.53152 Alpha occ. eigenvalues -- -0.51529 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17925 0.21212 0.67695 0.71503 0.79234 Alpha virt. eigenvalues -- 0.80967 0.86022 0.91524 0.92699 1.28461 Alpha virt. eigenvalues -- 1.48362 1.51448 1.53776 1.53950 1.92372 Alpha virt. eigenvalues -- 1.92561 2.41024 2.53688 2.56711 2.80550 Alpha virt. eigenvalues -- 3.17188 3.50554 Molecular Orbital Coefficients 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O EIGENVALUES -- -19.30735 -19.30711 -1.27671 -0.79818 -0.53152 1 1 O 1S 0.70224 0.70209 -0.15141 -0.16567 -0.06252 2 2S 0.01911 0.01801 0.35371 0.38983 0.11635 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00121 -0.00083 -0.18281 0.13214 0.46815 6 3S 0.00494 0.00927 0.22368 0.47792 0.29212 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00039 -0.00178 -0.04683 0.03323 0.22153 10 4XX -0.00494 -0.00559 -0.01054 -0.00343 -0.00105 11 4YY -0.00497 -0.00564 -0.00187 0.00488 0.00232 12 4ZZ -0.00526 -0.00461 0.03300 -0.01815 -0.03580 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.70224 -0.70209 -0.15141 0.16567 -0.06252 17 2S 0.01911 -0.01801 0.35371 -0.38983 0.11635 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00121 -0.00083 0.18281 0.13214 -0.46815 21 3S 0.00494 -0.00927 0.22368 -0.47792 0.29212 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00039 -0.00178 0.04683 0.03323 -0.22153 25 4XX -0.00494 0.00559 -0.01054 0.00343 -0.00105 26 4YY -0.00497 0.00564 -0.00187 -0.00488 0.00232 27 4ZZ -0.00526 0.00461 0.03300 0.01815 -0.03580 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--V (SGU)--V EIGENVALUES -- -0.51529 -0.50757 -0.25015 -0.17925 0.21212 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09074 2 2S 0.00000 0.00000 0.00000 0.00000 0.24210 3 2PX 0.00000 0.46560 0.53478 0.00000 0.00000 4 2PY 0.45753 0.00000 0.00000 0.52469 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52281 6 3S 0.00000 0.00000 0.00000 0.00000 1.05209 7 3PX 0.00000 0.26211 0.39377 0.00000 0.00000 8 3PY 0.26839 0.00000 0.00000 0.41066 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00545 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00606 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01218 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00303 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03171 0.00626 0.00000 0.00000 15 4YZ -0.03627 0.00000 0.00000 0.00610 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09074 17 2S 0.00000 0.00000 0.00000 0.00000 -0.24210 18 2PX 0.00000 0.46560 -0.53478 0.00000 0.00000 19 2PY 0.45753 0.00000 0.00000 -0.52469 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.52281 21 3S 0.00000 0.00000 0.00000 0.00000 -1.05209 22 3PX 0.00000 0.26211 -0.39377 0.00000 0.00000 23 3PY 0.26839 0.00000 0.00000 -0.41066 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.00545 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00606 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.01218 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00303 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03171 0.00626 0.00000 0.00000 30 4YZ 0.03627 0.00000 0.00000 0.00610 0.00000 11 12 13 14 15 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V EIGENVALUES -- 0.67695 0.71503 0.79234 0.80967 0.86022 1 1 O 1S -0.01694 0.00044 0.00000 0.00000 0.02152 2 2S -0.91893 -0.27178 0.00000 0.00000 0.03139 3 2PX 0.00000 0.00000 0.00000 0.65627 0.00000 4 2PY 0.00000 0.00000 0.66069 0.00000 0.00000 5 2PZ -0.10437 -0.54168 0.00000 0.00000 -0.53998 6 3S 1.39576 -0.61516 0.00000 0.00000 0.15231 7 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 8 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 9 3PZ 0.00721 1.43952 0.00000 0.00000 0.79538 10 4XX -0.26692 -0.05130 0.00000 0.00000 -0.05370 11 4YY -0.25808 -0.05107 0.00000 0.00000 -0.07084 12 4ZZ -0.35891 -0.36719 0.00000 0.00000 0.16600 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.06974 0.00000 15 4YZ 0.00000 0.00000 -0.07124 0.00000 0.00000 16 2 O 1S -0.01694 -0.00044 0.00000 0.00000 0.02152 17 2S -0.91893 0.27178 0.00000 0.00000 0.03139 18 2PX 0.00000 0.00000 0.00000 0.65627 0.00000 19 2PY 0.00000 0.00000 0.66069 0.00000 0.00000 20 2PZ 0.10437 -0.54168 0.00000 0.00000 0.53998 21 3S 1.39576 0.61516 0.00000 0.00000 0.15231 22 3PX 0.00000 0.00000 0.00000 -0.63553 0.00000 23 3PY 0.00000 0.00000 -0.63286 0.00000 0.00000 24 3PZ -0.00721 1.43952 0.00000 0.00000 -0.79538 25 4XX -0.26692 0.05130 0.00000 0.00000 -0.05370 26 4YY -0.25808 0.05107 0.00000 0.00000 -0.07084 27 4ZZ -0.35891 0.36719 0.00000 0.00000 0.16600 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.06974 0.00000 30 4YZ 0.00000 0.00000 0.07124 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V EIGENVALUES -- 0.91524 0.92699 1.28461 1.48362 1.51448 1 1 O 1S 0.00000 0.00000 -0.07071 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26648 0.00000 0.00000 3 2PX 0.00000 -0.63281 0.00000 0.00000 0.15173 4 2PY -0.64120 0.00000 0.00000 0.15702 0.00000 5 2PZ 0.00000 0.00000 0.20099 0.00000 0.00000 6 3S 0.00000 0.00000 4.83816 0.00000 0.00000 7 3PX 0.00000 1.06471 0.00000 0.00000 0.02132 8 3PY 1.05859 0.00000 0.00000 0.02242 0.00000 9 3PZ 0.00000 0.00000 -2.33067 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.33824 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.32459 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.27841 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00019 0.00000 0.00000 0.60547 15 4YZ -0.00043 0.00000 0.00000 0.60503 0.00000 16 2 O 1S 0.00000 0.00000 0.07071 0.00000 0.00000 17 2S 0.00000 0.00000 1.26648 0.00000 0.00000 18 2PX 0.00000 0.63281 0.00000 0.00000 0.15173 19 2PY 0.64120 0.00000 0.00000 0.15702 0.00000 20 2PZ 0.00000 0.00000 0.20099 0.00000 0.00000 21 3S 0.00000 0.00000 -4.83816 0.00000 0.00000 22 3PX 0.00000 -1.06471 0.00000 0.00000 0.02132 23 3PY -1.05859 0.00000 0.00000 0.02242 0.00000 24 3PZ 0.00000 0.00000 -2.33067 0.00000 0.00000 25 4XX 0.00000 0.00000 0.33824 0.00000 0.00000 26 4YY 0.00000 0.00000 0.32459 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.27841 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00019 0.00000 0.00000 -0.60547 30 4YZ -0.00043 0.00000 0.00000 -0.60503 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V EIGENVALUES -- 1.53776 1.53950 1.92372 1.92561 2.41024 1 1 O 1S 0.00000 0.00453 0.00000 0.00573 0.04920 2 2S 0.00000 0.00620 0.00000 0.01371 0.48366 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.01190 0.00000 0.00311 -0.45078 6 3S 0.00000 -0.02807 0.00000 -0.12795 -0.54711 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01711 0.00000 0.06063 0.45632 10 4XX 0.00000 -0.56336 0.00000 -0.63331 0.57966 11 4YY 0.00000 0.59308 0.00000 0.67279 0.56619 12 4ZZ 0.00000 0.00534 0.00000 -0.00142 -0.53854 13 4XY 0.66785 0.00000 0.75421 0.00000 0.00000 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 0.00000 0.00453 0.00000 -0.00573 0.04920 17 2S 0.00000 0.00620 0.00000 -0.01371 0.48366 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.01190 0.00000 0.00311 0.45078 21 3S 0.00000 -0.02807 0.00000 0.12795 -0.54711 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.01711 0.00000 0.06063 -0.45632 25 4XX 0.00000 -0.56336 0.00000 0.63331 0.57966 26 4YY 0.00000 0.59308 0.00000 -0.67279 0.56619 27 4ZZ 0.00000 0.00534 0.00000 0.00142 -0.53854 28 4XY 0.66785 0.00000 -0.75421 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V EIGENVALUES -- 2.53688 2.56711 2.80550 3.17188 3.50554 1 1 O 1S 0.00000 0.00000 -0.03396 -0.28749 -0.34705 2 2S 0.00000 0.00000 -0.40346 0.51978 -0.01604 3 2PX 0.00000 -0.01068 0.00000 0.00000 0.00000 4 2PY -0.01092 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.54427 -0.07271 0.19175 6 3S 0.00000 0.00000 3.34846 1.42172 4.09629 7 3PX 0.00000 -0.49765 0.00000 0.00000 0.00000 8 3PY -0.49705 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.20550 -0.04676 -1.18393 10 4XX 0.00000 0.00000 -0.53306 -0.93753 -1.24183 11 4YY 0.00000 0.00000 -0.52048 -0.92878 -1.22996 12 4ZZ 0.00000 0.00000 1.43531 -0.86541 -1.02388 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.01431 0.00000 0.00000 0.00000 15 4YZ 1.01431 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.03396 -0.28749 0.34705 17 2S 0.00000 0.00000 0.40346 0.51978 0.01604 18 2PX 0.00000 0.01068 0.00000 0.00000 0.00000 19 2PY 0.01092 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.54427 0.07271 0.19175 21 3S 0.00000 0.00000 -3.34846 1.42172 -4.09629 22 3PX 0.00000 0.49765 0.00000 0.00000 0.00000 23 3PY 0.49705 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.20550 0.04676 -1.18393 25 4XX 0.00000 0.00000 0.53306 -0.93753 1.24183 26 4YY 0.00000 0.00000 0.52048 -0.92878 1.22996 27 4ZZ 0.00000 0.00000 -1.43531 -0.86541 1.02388 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.01431 0.00000 0.00000 0.00000 30 4YZ 1.01431 0.00000 0.00000 0.00000 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.19870 0.58262 3 2PX 0.00000 0.00000 1.00555 4 2PY 0.00000 0.00000 0.00000 0.41866 5 2PZ -0.04982 0.08256 0.00000 0.00000 0.54010 6 3S -0.24265 0.59935 0.00000 0.00000 0.31801 7 3PX 0.00000 0.00000 0.66524 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24560 0.00000 9 3PZ -0.02648 0.04428 0.00000 0.00000 0.23332 10 4XX -0.01034 -0.01076 0.00000 0.00000 0.00199 11 4YY -0.01624 0.00263 0.00000 0.00000 0.00417 12 4ZZ -0.01336 0.00050 0.00000 0.00000 -0.05036 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02283 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03319 0.00000 16 2 O 1S -0.00080 0.00907 0.00000 0.00000 0.04007 17 2S 0.00907 -0.02656 0.00000 0.00000 -0.12343 18 2PX 0.00000 0.00000 -0.13843 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41866 0.00000 20 2PZ -0.04007 0.12343 0.00000 0.00000 -0.47025 21 3S 0.04802 -0.14655 0.00000 0.00000 0.06543 22 3PX 0.00000 0.00000 -0.17708 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24560 0.00000 24 3PZ -0.00053 0.00741 0.00000 0.00000 -0.21575 25 4XX 0.00309 -0.00501 0.00000 0.00000 0.00378 26 4YY 0.00284 -0.00457 0.00000 0.00000 0.00157 27 4ZZ -0.01245 0.02913 0.00000 0.00000 -0.04079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03622 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03319 0.00000 6 7 8 9 10 6 3S 0.72776 7 3PX 0.00000 0.44751 8 3PY 0.00000 0.00000 0.14407 9 3PZ 0.14021 0.00000 0.00000 0.10475 10 4XX -0.00876 0.00000 0.00000 0.00031 0.00036 11 4YY 0.00503 0.00000 0.00000 0.00154 0.00011 12 4ZZ -0.02364 0.00000 0.00000 -0.02015 -0.00039 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01169 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01947 0.00000 0.00000 16 2 O 1S 0.04802 0.00000 0.00000 0.00053 0.00309 17 2S -0.14655 0.00000 0.00000 -0.00741 -0.00501 18 2PX 0.00000 -0.17708 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24560 0.00000 0.00000 20 2PZ -0.06543 0.00000 0.00000 -0.21575 -0.00378 21 3S -0.18621 0.00000 0.00000 0.07675 -0.00199 22 3PX 0.00000 -0.17270 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14407 0.00000 0.00000 24 3PZ -0.07675 0.00000 0.00000 -0.10032 -0.00073 25 4XX -0.00199 0.00000 0.00000 0.00073 0.00019 26 4YY -0.00409 0.00000 0.00000 0.00086 0.00005 27 4ZZ 0.01122 0.00000 0.00000 -0.01777 -0.00074 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02155 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01947 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ -0.00036 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00209 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 16 2 O 1S 0.00284 -0.01245 0.00000 0.00000 0.00000 17 2S -0.00457 0.02913 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03622 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03319 20 2PZ -0.00157 0.04079 0.00000 0.00000 0.00000 21 3S -0.00409 0.01122 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.02155 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01947 24 3PZ -0.00086 0.01777 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00074 0.00000 0.00000 0.00000 26 4YY -0.00004 -0.00011 0.00000 0.00000 0.00000 27 4ZZ -0.00011 0.00410 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00263 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.19870 0.58262 18 2PX 0.00000 0.00000 1.00555 19 2PY 0.00000 0.00000 0.00000 0.41866 20 2PZ 0.04982 -0.08256 0.00000 0.00000 0.54010 21 3S -0.24265 0.59935 0.00000 0.00000 -0.31801 22 3PX 0.00000 0.00000 0.66524 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24560 0.00000 24 3PZ 0.02648 -0.04428 0.00000 0.00000 0.23332 25 4XX -0.01034 -0.01076 0.00000 0.00000 -0.00199 26 4YY -0.01624 0.00263 0.00000 0.00000 -0.00417 27 4ZZ -0.01336 0.00050 0.00000 0.00000 0.05036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02283 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03319 0.00000 21 22 23 24 25 21 3S 0.72776 22 3PX 0.00000 0.44751 23 3PY 0.00000 0.00000 0.14407 24 3PZ -0.14021 0.00000 0.00000 0.10475 25 4XX -0.00876 0.00000 0.00000 -0.00031 0.00036 26 4YY 0.00503 0.00000 0.00000 -0.00154 0.00011 27 4ZZ -0.02364 0.00000 0.00000 0.02015 -0.00039 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01169 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01947 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ -0.00036 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08069 2 2S -0.04643 0.58262 3 2PX 0.00000 0.00000 1.00555 4 2PY 0.00000 0.00000 0.00000 0.41866 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54010 6 3S -0.04059 0.45769 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.33363 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12317 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11701 10 4XX -0.00035 -0.00589 0.00000 0.00000 0.00000 11 4YY -0.00054 0.00144 0.00000 0.00000 0.00000 12 4ZZ -0.00045 0.00027 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00003 0.00000 0.00000 -0.00041 17 2S 0.00003 -0.00222 0.00000 0.00000 0.01658 18 2PX 0.00000 0.00000 -0.00571 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01727 0.00000 20 2PZ -0.00041 0.01658 0.00000 0.00000 0.09139 21 3S 0.00202 -0.03694 0.00000 0.00000 -0.01240 22 3PX 0.00000 0.00000 -0.02812 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03900 0.00000 24 3PZ -0.00005 0.00347 0.00000 0.00000 0.04439 25 4XX 0.00000 -0.00027 0.00000 0.00000 -0.00028 26 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00011 27 4ZZ -0.00075 0.01017 0.00000 0.00000 0.01517 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00632 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00579 0.00000 6 7 8 9 10 6 3S 0.72776 7 3PX 0.00000 0.44751 8 3PY 0.00000 0.00000 0.14407 9 3PZ 0.00000 0.00000 0.00000 0.10475 10 4XX -0.00612 0.00000 0.00000 0.00000 0.00036 11 4YY 0.00352 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00202 0.00000 0.00000 -0.00005 0.00000 17 2S -0.03694 0.00000 0.00000 0.00347 -0.00027 18 2PX 0.00000 -0.02812 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03900 0.00000 0.00000 20 2PZ -0.01240 0.00000 0.00000 0.04439 -0.00028 21 3S -0.09129 0.00000 0.00000 -0.04493 -0.00048 22 3PX 0.00000 -0.08467 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07064 0.00000 0.00000 24 3PZ -0.04493 0.00000 0.00000 0.02093 -0.00031 25 4XX -0.00048 0.00000 0.00000 -0.00031 0.00002 26 4YY -0.00098 0.00000 0.00000 -0.00037 0.00000 27 4ZZ 0.00465 0.00000 0.00000 0.00798 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00542 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00489 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ -0.00012 0.00550 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00209 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 16 2 O 1S 0.00000 -0.00075 0.00000 0.00000 0.00000 17 2S -0.00024 0.01017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00632 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00579 20 2PZ -0.00011 0.01517 0.00000 0.00000 0.00000 21 3S -0.00098 0.00465 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00489 24 3PZ -0.00037 0.00798 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00016 0.00000 0.00000 0.00000 26 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00002 0.00205 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00075 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 16 17 18 19 20 16 2 O 1S 2.08069 17 2S -0.04643 0.58262 18 2PX 0.00000 0.00000 1.00555 19 2PY 0.00000 0.00000 0.00000 0.41866 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54010 21 3S -0.04059 0.45769 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.33363 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12317 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11701 25 4XX -0.00035 -0.00589 0.00000 0.00000 0.00000 26 4YY -0.00054 0.00144 0.00000 0.00000 0.00000 27 4ZZ -0.00045 0.00027 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.72776 22 3PX 0.00000 0.44751 23 3PY 0.00000 0.00000 0.14407 24 3PZ 0.00000 0.00000 0.00000 0.10475 25 4XX -0.00612 0.00000 0.00000 0.00000 0.00036 26 4YY 0.00352 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.01652 0.00000 0.00000 0.00000 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ -0.00012 0.00550 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00209 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 Gross orbital populations: 1 1 1 O 1S 1.99318 2 2S 0.98029 3 2PX 1.31166 4 2PY 0.60389 5 2PZ 0.81145 6 3S 0.94536 7 3PX 0.67376 8 3PY 0.38177 9 3PZ 0.25288 10 4XX -0.01355 11 4YY 0.00277 12 4ZZ 0.02763 13 4XY 0.00000 14 4XZ 0.01457 15 4YZ 0.01434 16 2 O 1S 1.99318 17 2S 0.98029 18 2PX 1.31166 19 2PY 0.60389 20 2PZ 0.81145 21 3S 0.94536 22 3PX 0.67376 23 3PY 0.38177 24 3PZ 0.25288 25 4XX -0.01355 26 4YY 0.00277 27 4ZZ 0.02763 28 4XY 0.00000 29 4XZ 0.01457 30 4YZ 0.01434 Condensed to atoms (all electrons): 1 2 1 O 7.901703 0.098297 2 O 0.098297 7.901703 Mulliken atomic charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 43.4101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7090 YY= -8.9748 ZZ= -10.2986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7148 YY= 1.0193 ZZ= -0.3045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.2752 YYYY= -5.6462 ZZZZ= -27.8476 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1535 XXZZ= -6.6136 YYZZ= -5.3248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785313404568D+01 E-N=-4.103828271876D+02 KE= 1.490171555967D+02 Symmetry AG KE= 6.923914165302D+01 Symmetry B1G KE= 1.897285437450D-34 Symmetry B2G KE= 5.933037516587D+00 Symmetry B3G KE= 2.189945122043D-32 Symmetry AU KE= 4.118038684497D-34 Symmetry B1U KE= 6.475492510651D+01 Symmetry B2U KE= 4.494828967248D+00 Symmetry B3U KE= 4.595222353334D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.30735 29.03997 2 (SGU)--O -19.30711 29.03692 3 (SGG)--O -1.27671 2.86279 4 (SGU)--O -0.79818 3.34054 5 (SGG)--O -0.53152 2.71681 6 (PIU)--O -0.51529 2.24741 7 (PIU)--O -0.50757 2.29761 8 (PIG)--O -0.25015 2.96652 9 (PIG)--V -0.17925 2.89594 10 (SGU)--V 0.21212 3.89486 11 (SGG)--V 0.67695 1.85504 12 (SGU)--V 0.71503 2.86298 13 (PIU)--V 0.79234 3.37613 14 (PIU)--V 0.80967 3.33414 15 (SGG)--V 0.86022 2.64041 16 (PIG)--V 0.91524 3.26187 17 (PIG)--V 0.92699 3.19147 18 (SGU)--V 1.28461 2.40543 19 (PIU)--V 1.48362 2.81154 20 (PIU)--V 1.51448 2.80333 21 (DLTG)--V 1.53776 2.61762 22 (DLTG)--V 1.53950 2.61841 23 (DLTU)--V 1.92372 3.03259 24 (DLTU)--V 1.92561 3.03334 25 (SGG)--V 2.41024 4.33872 26 (PIG)--V 2.53688 3.75115 27 (PIG)--V 2.56711 3.75097 28 (SGU)--V 2.80550 4.89082 29 (SGG)--V 3.17188 9.31488 30 (SGU)--V 3.50554 9.74218 Total kinetic energy from orbitals= 1.490171555967D+02 Exact polarizability: 3.765 0.000 4.451 0.000 0.000 11.362 Approx polarizability: 4.408 0.000 6.353 0.000 0.000 24.730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000002635 2 8 0.000000000 0.000000000 0.000002635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000001521 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000000( 3) -0.000003( 5) 2 O 0.000000( 2) 0.000000( 4) 0.000003( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000002635 RMS 0.000001521 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8531340457 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 27.8531340457 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= 588866. SCF Done: E(RB+HF-LYP) = -150.257433368 A.U. after 6 cycles Convg = 0.3697D-08 -V/T = 2.0083 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.70891501D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 538549. 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. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-08 Conv= 1.00D-12. Inv2: IOpt= 1 Iter= 2 AM= 2.11D-20 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 6.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.30735 -19.30711 -1.27671 -0.79819 -0.53153 Alpha occ. eigenvalues -- -0.51529 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17926 0.21212 0.67693 0.71502 0.79234 Alpha virt. eigenvalues -- 0.80970 0.86022 0.91524 0.92699 1.28461 Alpha virt. eigenvalues -- 1.48362 1.51448 1.53776 1.53950 1.92372 Alpha virt. eigenvalues -- 1.92561 2.41024 2.53688 2.56711 2.80550 Alpha virt. eigenvalues -- 3.17188 3.50554 Condensed to atoms (all electrons): 1 2 1 O 7.901708 0.098292 2 O 0.098292 7.901708 Mulliken atomic charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 43.4101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0181 Y= 0.0000 Z= 0.0000 Tot= 0.0181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7090 YY= -8.9748 ZZ= -10.2986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7148 YY= 1.0193 ZZ= -0.3045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0152 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0047 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0114 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.2753 YYYY= -5.6462 ZZZZ= -27.8476 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -6.6136 YYZZ= -5.3248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785313404568D+01 E-N=-4.103828133587D+02 KE= 1.490171486957D+02 Exact polarizability: 3.765 0.000 4.260 0.000 0.000 11.363 Approx polarizability: 4.408 0.000 6.353 0.000 0.000 24.730 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000002864 2 8 0.000000000 0.000000000 -0.000002864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 RMS 0.000001653 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8531340457 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 27.8531340457 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= 588866. SCF Done: E(RB+HF-LYP) = -150.257434592 A.U. after 6 cycles Convg = 0.2161D-08 -V/T = 2.0083 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.70892763D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 538549. 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. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.01D-07 Conv= 1.00D-12. Inv2: IOpt= 1 Iter= 2 AM= 9.64D-19 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 6.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.30735 -19.30711 -1.27671 -0.79818 -0.53153 Alpha occ. eigenvalues -- -0.51529 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17925 0.21212 0.67693 0.71502 0.79236 Alpha virt. eigenvalues -- 0.80967 0.86022 0.91524 0.92699 1.28461 Alpha virt. eigenvalues -- 1.48362 1.51448 1.53776 1.53950 1.92372 Alpha virt. eigenvalues -- 1.92561 2.41024 2.53688 2.56711 2.80550 Alpha virt. eigenvalues -- 3.17188 3.50554 Condensed to atoms (all electrons): 1 2 1 O 7.901707 0.098293 2 O 0.098293 7.901707 Mulliken atomic charges: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 43.4101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0214 Z= 0.0000 Tot= 0.0214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7090 YY= -8.9748 ZZ= -10.2986 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7148 YY= 1.0193 ZZ= -0.3045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0142 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0050 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0140 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.2752 YYYY= -5.6463 ZZZZ= -27.8476 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -6.6136 YYZZ= -5.3248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785313404568D+01 E-N=-4.103828144521D+02 KE= 1.490171463117D+02 Exact polarizability: 3.333 0.000 4.451 0.000 0.000 11.363 Approx polarizability: 4.408 0.000 6.353 0.000 0.000 24.730 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000003289 2 8 0.000000000 0.000000000 -0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001899 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. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 27.8531340457 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 The nuclear repulsion energy is now 27.8531340457 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= 588866. SCF Done: E(RB+HF-LYP) = -150.257446935 A.U. after 8 cycles Convg = 0.9071D-09 -V/T = 2.0083 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.70892876D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 538549. 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. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 6.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.30741 -19.30706 -1.27671 -0.79819 -0.53152 Alpha occ. eigenvalues -- -0.51530 -0.50757 -0.25015 Alpha virt. eigenvalues -- -0.17926 0.21212 0.67688 0.71506 0.79233 Alpha virt. eigenvalues -- 0.80966 0.86026 0.91526 0.92701 1.28461 Alpha virt. eigenvalues -- 1.48362 1.51448 1.53776 1.53949 1.92372 Alpha virt. eigenvalues -- 1.92561 2.41023 2.53688 2.56711 2.80550 Alpha virt. eigenvalues -- 3.17187 3.50554 Condensed to atoms (all electrons): 1 2 1 O 7.908736 0.098265 2 O 0.098265 7.894734 Mulliken atomic charges: 1 1 O -0.007001 2 O 0.007001 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.007001 2 O 0.007001 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.009783 2 O 0.009783 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.009783 2 O 0.009783 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 43.4102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0546 Tot= 0.0546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7090 YY= -8.9748 ZZ= -10.2987 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7148 YY= 1.0194 ZZ= -0.3046 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0841 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0157 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0195 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.2753 YYYY= -5.6463 ZZZZ= -27.8479 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1536 XXZZ= -6.6136 YYZZ= -5.3249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.785313404568D+01 E-N=-4.103828032805D+02 KE= 1.490171446144D+02 Exact polarizability: 3.765 0.000 4.451 0.000 0.000 11.363 Approx polarizability: 4.408 0.000 6.353 0.000 0.000 24.730 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000019079 2 8 0.000000000 0.000000000 -0.000019079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019079 RMS 0.000011015 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.6951690017D-09 Isotropic polarizability= 6.53 Bohr**3. 1 2 3 1 0.376500D+01 2 0.000000D+00 0.445095D+01 3 0.000000D+00 0.000000D+00 0.113635D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.6094981251D-16 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 2 D= 1.1206766689D-05 Max difference in off-diagonal hyperpolarizabilities= 1.4406659383D-09 ZYX 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 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0004 0.0003 11.7915 13.3789 1643.5110 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 1643.5110 Red. masses -- 15.9949 Frc consts -- 25.4552 IR Inten -- 0.0000 Raman Activ -- 10.1483 Depolar (P) -- 0.3038 Depolar (U) -- 0.4661 Atom AN X Y Z 1 8 0.00 0.00 0.71 2 8 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 31.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 42.22442 42.22442 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.05127 Rotational constant (GHZ): 42.741641 Zero-point vibrational energy 9830.4 (Joules/Mol) 2.34952 (Kcal/Mol) Vibrational temperatures: 2364.64 (Kelvin) Zero-point correction= 0.003744 (Hartree/Particle) Thermal correction to Energy= 0.006107 Thermal correction to Enthalpy= 0.007052 Thermal correction to Gibbs Free Energy= -0.015200 Sum of electronic and zero-point Energies= -150.253682 Sum of electronic and thermal Energies= -150.251319 Sum of electronic and thermal Enthalpies= -150.250375 Sum of electronic and thermal Free Energies= -150.272626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.832 5.013 46.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.321 Rotational 0.592 1.987 10.504 Vibrational 2.351 0.045 0.006 Q Log10(Q) Ln(Q) Total Bot 0.980177D+07 6.991305 16.098074 Total V=0 0.517024D+09 8.713511 20.063599 Vib (Bot) 0.189649D-01 -1.722050 -3.965166 Vib (V=0) 0.100036D+01 0.000156 0.000359 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711169D+07 6.851973 15.777251 Rotational 0.726744D+02 1.861381 4.285989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000002635 2 8 0.000000000 0.000000000 0.000002635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000001521 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000000( 3) -0.000003( 5) 2 O 0.000000( 2) 0.000000( 4) 0.000003( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000002635 RMS 0.000001521 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 0.00005 Y1 0.00000 0.00004 Z1 0.00000 0.00000 0.81750 X2 -0.00005 0.00000 0.00000 0.00005 Y2 0.00000 -0.00004 0.00000 0.00000 0.00004 Z2 0.00000 0.00000 -0.81750 0.00000 0.00000 Z2 Z2 0.81750 Eigenvalues --- 1.63500 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.14888 0.00000 0.00000 0.00000 0.00000 -1.14888 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.14888 0.00000 0.00000 0.00000 0.00000 1.14888 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-4.247091D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|O2|PCUSER|19-Dec-2010|0||# B3LYP/6-3 1G* POP=FULL GFPRINT FREQ=RAMAN||Oxygen||0,1|O,0.,0.,-0.6079628468|O,0 .,0.,0.6079628468||Version=x86-Win32-G03RevB.04|HF=-150.2574266|RMSD=2 .588e-009|RMSF=1.521e-006|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=3.7649977,0.,4.4509503,0., 0.,11.3634611|PolarDeriv=0.,0.,0.,-3.3067061,0.,0.,0.,0.,0.,0.,-3.0081 699,0.,-0.1338088,0.,-0.3691523,0.,0.,-9.2154756,0.,0.,0.,3.3067061,0. ,0.,0.,0.,0.,0.,3.0081699,0.,0.1338088,0.,0.3691523,0.,0.,9.2154756|Hy perPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D*H [C*(O1.O1)]|NImag=0||0.0 0005417,0.,0.00004208,0.,0.,0.81750163,-0.00005417,0.,0.,0.00005417,0. ,-0.00004208,0.,0.,0.00004208,0.,0.,-0.81750163,0.,0.,0.81750163||0.,0 .,0.00000264,0.,0.,-0.00000264|||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 19:54:11 2010.