Entering Gaussian System, Link 0=g03 Input=i0003.gjf Output=i0003.log Initial command: l1.exe .\gxx.inp i0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2424. 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; ----------------- Hydrogen Peroxide ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.06361 0.05464 -0.72517 O -0.06397 0.05422 0.72517 H 0.90177 -0.43244 -0.81557 H -0.89885 -0.43848 0.81557 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 0.063606 0.054645 -0.725168 2 8 0 -0.063971 0.054221 0.725168 3 1 0 0.901769 -0.432445 -0.815572 4 1 0 -0.898847 -0.438481 0.815573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.455937 0.000000 3 H 0.973625 1.882386 0.000000 4 H 1.882385 0.973625 2.429586 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.718320 0.118126 -0.054433 2 8 0 0.718321 -0.118126 -0.054433 3 1 0 -1.013447 -0.669811 0.435465 4 1 0 1.013446 0.669812 0.435465 --------------------------------------------------------------------- Rotational constants (GHZ): 297.0695409 26.4096975 25.3613108 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -1.357428654021 0.223225715758 -0.102863943146 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 -1.357428654021 0.223225715758 -0.102863943146 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 -1.357428654021 0.223225715758 -0.102863943146 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -1.357428654021 0.223225715758 -0.102863943146 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 1.357429023412 -0.223225917889 -0.102863574392 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 1.357429023412 -0.223225917889 -0.102863574392 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 1.357429023412 -0.223225917889 -0.102863574392 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 1.357429023412 -0.223225917889 -0.102863574392 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.915138205281 -1.265760144903 0.822910401373 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -1.915138205281 -1.265760144903 0.822910401373 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.915135250154 1.265761761953 0.822909738926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 1.915135250154 1.265761761953 0.822909738926 0.1612777588D+00 0.1000000000D+01 There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6734767470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 681462. 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) = -151.533215261 A.U. after 10 cycles Convg = 0.4913D-08 -V/T = 2.0080 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607781. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 5 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 9.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 67 with in-core refinement. Isotropic polarizability for W= 0.000000 9.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20277 -19.20270 -1.11061 -0.89402 -0.52274 Alpha occ. eigenvalues -- -0.48878 -0.41171 -0.31805 -0.26935 Alpha virt. eigenvalues -- 0.02451 0.06906 0.11584 0.77728 0.78026 Alpha virt. eigenvalues -- 0.81224 0.83895 0.92154 0.95583 0.98371 Alpha virt. eigenvalues -- 1.04488 1.18807 1.31847 1.51006 1.51421 Alpha virt. eigenvalues -- 1.68674 1.80114 1.96695 2.29172 2.32910 Alpha virt. eigenvalues -- 2.46349 2.47642 2.94551 3.43020 3.65189 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20277 -19.20270 -1.11061 -0.89402 -0.52274 1 1 O 1S 0.70250 -0.70170 -0.14938 -0.15112 -0.00592 2 2S 0.01861 -0.01843 0.33667 0.34857 0.01101 3 2PX 0.00061 -0.00020 0.08437 -0.08168 0.34274 4 2PY -0.00063 0.00055 -0.06250 -0.09001 0.12730 5 2PZ 0.00033 -0.00037 0.03557 0.05422 -0.20239 6 3S 0.00630 -0.00727 0.28300 0.36198 0.02972 7 3PX -0.00023 -0.00010 0.02949 -0.03413 0.18212 8 3PY 0.00006 0.00002 -0.02683 -0.04246 0.06353 9 3PZ 0.00008 0.00011 0.01887 0.02806 -0.11011 10 4XX -0.00517 0.00574 0.02029 -0.01033 0.02050 11 4YY -0.00536 0.00543 0.00448 0.01244 -0.01445 12 4ZZ -0.00537 0.00540 -0.00483 0.00124 -0.01304 13 4XY -0.00002 -0.00006 -0.00208 0.00785 -0.02035 14 4XZ 0.00000 0.00001 0.00022 -0.00569 0.00262 15 4YZ 0.00002 -0.00001 -0.00897 -0.01274 0.01488 16 2 O 1S 0.70170 0.70250 -0.14938 0.15112 -0.00592 17 2S 0.01859 0.01845 0.33667 -0.34857 0.01101 18 2PX -0.00061 -0.00020 -0.08437 -0.08168 -0.34274 19 2PY 0.00063 0.00055 0.06250 -0.09001 -0.12730 20 2PZ 0.00033 0.00037 0.03557 -0.05422 -0.20239 21 3S 0.00629 0.00727 0.28300 -0.36198 0.02972 22 3PX 0.00023 -0.00010 -0.02949 -0.03413 -0.18212 23 3PY -0.00006 0.00002 0.02683 -0.04246 -0.06353 24 3PZ 0.00008 -0.00011 0.01887 -0.02805 -0.11011 25 4XX -0.00516 -0.00574 0.02029 0.01033 0.02050 26 4YY -0.00535 -0.00544 0.00448 -0.01245 -0.01445 27 4ZZ -0.00536 -0.00541 -0.00483 -0.00124 -0.01304 28 4XY -0.00002 0.00006 -0.00208 -0.00785 -0.02035 29 4XZ 0.00000 0.00001 -0.00022 -0.00569 -0.00262 30 4YZ -0.00002 -0.00001 0.00897 -0.01274 -0.01488 31 3 H 1S 0.00029 -0.00026 0.08683 0.13531 -0.17555 32 2S -0.00096 0.00062 -0.00628 0.00802 -0.10051 33 4 H 1S 0.00029 0.00026 0.08683 -0.13531 -0.17555 34 2S -0.00096 -0.00063 -0.00628 -0.00802 -0.10051 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.48878 -0.41171 -0.31805 -0.26935 0.02451 1 1 O 1S -0.06589 0.04486 -0.03330 0.01911 -0.07536 2 2S 0.14181 -0.09312 0.06102 -0.04324 0.16263 3 2PX 0.02117 0.28016 -0.07660 0.03520 0.44775 4 2PY 0.36680 -0.09262 0.41016 0.13057 -0.14241 5 2PZ -0.07816 0.32132 0.20327 0.46923 0.04413 6 3S 0.26249 -0.19895 0.17751 -0.08759 0.63570 7 3PX -0.00021 0.17817 -0.04795 0.03270 0.49617 8 3PY 0.21336 -0.04864 0.27964 0.11295 -0.21915 9 3PZ -0.03153 0.21633 0.15910 0.34304 0.07635 10 4XX 0.00206 0.01196 -0.00853 0.00055 -0.03362 11 4YY -0.02599 0.00157 -0.02601 -0.01037 0.00419 12 4ZZ -0.00402 0.01056 0.00672 0.01725 -0.00656 13 4XY 0.01384 -0.01182 -0.00390 0.00540 -0.00962 14 4XZ 0.00207 0.01886 0.00717 -0.00723 0.00968 15 4YZ 0.01269 -0.01341 0.00215 -0.01274 -0.00788 16 2 O 1S 0.06589 0.04486 -0.03330 -0.01911 0.07536 17 2S -0.14181 -0.09312 0.06102 0.04324 -0.16263 18 2PX 0.02117 -0.28016 0.07660 0.03520 0.44775 19 2PY 0.36680 0.09262 -0.41016 0.13057 -0.14241 20 2PZ 0.07816 0.32132 0.20327 -0.46923 -0.04413 21 3S -0.26250 -0.19895 0.17750 0.08759 -0.63570 22 3PX -0.00021 -0.17817 0.04795 0.03270 0.49617 23 3PY 0.21336 0.04864 -0.27964 0.11295 -0.21915 24 3PZ 0.03153 0.21633 0.15910 -0.34304 -0.07635 25 4XX -0.00206 0.01196 -0.00853 -0.00055 0.03362 26 4YY 0.02599 0.00157 -0.02601 0.01037 -0.00419 27 4ZZ 0.00402 0.01056 0.00672 -0.01725 0.00656 28 4XY -0.01384 -0.01182 -0.00390 -0.00540 0.00962 29 4XZ 0.00207 -0.01886 -0.00717 -0.00723 0.00968 30 4YZ 0.01269 0.01341 -0.00215 -0.01274 -0.00788 31 3 H 1S -0.14989 0.05254 -0.11267 0.07119 -0.04243 32 2S -0.10430 0.02759 -0.06703 0.05735 -0.43057 33 4 H 1S 0.14989 0.05254 -0.11267 -0.07119 0.04243 34 2S 0.10430 0.02759 -0.06703 -0.05735 0.43057 11 12 13 14 15 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.06906 0.11584 0.77728 0.78026 0.81224 1 1 O 1S 0.05873 0.01647 0.00780 0.01084 -0.01536 2 2S -0.09022 0.02403 -0.11011 0.04208 0.43913 3 2PX 0.09292 0.29658 -0.31904 -0.06126 -0.28083 4 2PY 0.17794 0.16433 0.25413 0.43877 0.35808 5 2PZ -0.11882 -0.12461 -0.21425 -0.09850 0.15878 6 3S -0.69119 -0.41036 0.51175 -0.08278 -0.49066 7 3PX 0.13355 0.39059 0.80224 0.19848 0.54698 8 3PY 0.31764 0.28182 -0.14267 -0.19141 -0.43997 9 3PZ -0.19959 -0.20226 0.06666 -0.01963 -0.09935 10 4XX 0.01851 0.01676 0.07145 -0.03371 0.20134 11 4YY 0.01880 0.01681 0.01110 0.10395 0.09989 12 4ZZ 0.02402 0.02385 -0.04250 0.01405 0.12520 13 4XY -0.00222 0.00116 0.04132 0.03440 -0.05588 14 4XZ 0.00000 0.00568 -0.01856 -0.04344 0.01560 15 4YZ 0.01198 0.00276 -0.08663 -0.07080 0.04857 16 2 O 1S 0.05873 -0.01647 -0.00780 0.01084 0.01536 17 2S -0.09022 -0.02403 0.11011 0.04208 -0.43913 18 2PX -0.09291 0.29658 -0.31904 0.06128 -0.28083 19 2PY -0.17794 0.16433 0.25411 -0.43878 0.35807 20 2PZ -0.11882 0.12461 0.21424 -0.09850 -0.15878 21 3S -0.69119 0.41036 -0.51175 -0.08276 0.49066 22 3PX -0.13354 0.39059 0.80223 -0.19851 0.54698 23 3PY -0.31764 0.28182 -0.14267 0.19141 -0.43997 24 3PZ -0.19959 0.20226 -0.06666 -0.01962 0.09935 25 4XX 0.01851 -0.01676 -0.07145 -0.03371 -0.20135 26 4YY 0.01880 -0.01681 -0.01110 0.10395 -0.09989 27 4ZZ 0.02402 -0.02385 0.04251 0.01405 -0.12520 28 4XY -0.00222 -0.00116 -0.04132 0.03440 0.05588 29 4XZ 0.00000 0.00568 -0.01856 0.04344 0.01560 30 4YZ -0.01198 0.00276 -0.08663 0.07081 0.04857 31 3 H 1S 0.10104 0.12446 0.63261 0.70467 -0.40362 32 2S 1.03342 1.03538 -0.46480 -0.53091 0.40593 33 4 H 1S 0.10104 -0.12446 -0.63259 0.70470 0.40362 34 2S 1.03342 -1.03538 0.46478 -0.53093 -0.40593 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.83895 0.92154 0.95583 0.98371 1.04488 1 1 O 1S -0.00719 -0.01664 0.00713 -0.00124 -0.00209 2 2S -0.44453 -0.49891 -0.24589 -0.45909 0.09116 3 2PX 0.06615 -0.30582 0.19794 0.53441 -0.35233 4 2PY 0.01568 -0.35780 0.30418 -0.05411 -0.44103 5 2PZ 0.59118 -0.19212 0.48364 -0.22761 0.36256 6 3S 0.76794 0.84963 0.35502 1.07815 -0.06824 7 3PX -0.06448 0.38129 -0.36788 -0.62350 0.93179 8 3PY 0.01642 0.59884 -0.26884 0.08473 0.58117 9 3PZ -0.54764 0.17460 -0.74589 0.26384 -0.66051 10 4XX -0.18298 -0.31703 -0.09467 -0.01890 0.06737 11 4YY -0.11959 -0.09134 -0.03246 -0.15229 0.00659 12 4ZZ -0.14070 -0.11110 -0.08107 -0.18151 0.00746 13 4XY 0.01091 -0.00019 0.03800 -0.01991 0.01479 14 4XZ 0.00418 0.00059 0.02958 -0.03399 0.02470 15 4YZ -0.00857 -0.02357 -0.04071 -0.04040 -0.03432 16 2 O 1S -0.00719 -0.01664 -0.00713 -0.00124 0.00209 17 2S -0.44453 -0.49891 0.24589 -0.45909 -0.09116 18 2PX -0.06615 0.30582 0.19795 -0.53441 -0.35233 19 2PY -0.01568 0.35780 0.30418 0.05411 -0.44103 20 2PZ 0.59118 -0.19212 -0.48364 -0.22761 -0.36256 21 3S 0.76794 0.84962 -0.35501 1.07815 0.06824 22 3PX 0.06448 -0.38129 -0.36788 0.62350 0.93179 23 3PY -0.01642 -0.59884 -0.26884 -0.08473 0.58117 24 3PZ -0.54764 0.17459 0.74589 0.26384 0.66051 25 4XX -0.18298 -0.31703 0.09467 -0.01890 -0.06737 26 4YY -0.11959 -0.09134 0.03246 -0.15229 -0.00659 27 4ZZ -0.14070 -0.11110 0.08107 -0.18151 -0.00746 28 4XY 0.01091 -0.00019 -0.03800 -0.01991 -0.01479 29 4XZ -0.00418 -0.00059 0.02958 0.03399 0.02470 30 4YZ 0.00857 0.02357 -0.04071 0.04040 -0.03432 31 3 H 1S 0.12129 0.24442 0.28950 0.26974 0.00138 32 2S -0.17059 -0.34180 -0.45033 -0.61170 0.77455 33 4 H 1S 0.12129 0.24442 -0.28950 0.26974 -0.00138 34 2S -0.17059 -0.34180 0.45033 -0.61170 -0.77455 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.18807 1.31847 1.51006 1.51421 1.68674 1 1 O 1S -0.04197 0.07568 0.02260 -0.00554 0.00439 2 2S -0.76438 1.04686 0.27556 -0.11820 0.15356 3 2PX -0.10900 0.18804 0.02576 -0.03166 0.03846 4 2PY 0.36730 -0.07680 -0.02285 0.03033 -0.04136 5 2PZ -0.16973 0.02067 0.01013 -0.00511 0.01547 6 3S 1.64719 -3.12000 -0.86192 0.24125 -0.30070 7 3PX -0.08911 -1.28662 -0.29612 0.00763 0.01422 8 3PY -0.96460 0.39321 0.26127 -0.13348 0.15939 9 3PZ 0.37385 -0.16883 -0.08897 0.14876 -0.11278 10 4XX -0.31778 0.40004 -0.06726 -0.03306 -0.01225 11 4YY -0.28223 0.25668 0.24185 -0.18321 -0.47169 12 4ZZ -0.08439 0.23049 0.04936 0.12986 0.56992 13 4XY 0.04241 0.21121 -0.53562 0.00403 -0.11622 14 4XZ 0.12169 -0.04057 -0.02406 -0.59739 0.07937 15 4YZ 0.08049 -0.17131 -0.28308 0.14288 -0.30317 16 2 O 1S -0.04196 -0.07568 -0.02260 -0.00554 0.00439 17 2S -0.76438 -1.04687 -0.27557 -0.11818 0.15356 18 2PX 0.10900 0.18804 0.02576 0.03166 -0.03846 19 2PY -0.36730 -0.07680 -0.02285 -0.03033 0.04136 20 2PZ -0.16973 -0.02067 -0.01013 -0.00511 0.01547 21 3S 1.64718 3.12001 0.86194 0.24117 -0.30070 22 3PX 0.08912 -1.28662 -0.29612 -0.00761 -0.01422 23 3PY 0.96460 0.39321 0.26128 0.13346 -0.15939 24 3PZ 0.37384 0.16883 0.08899 0.14875 -0.11278 25 4XX -0.31778 -0.40004 0.06726 -0.03307 -0.01225 26 4YY -0.28222 -0.25668 -0.24186 -0.18319 -0.47169 27 4ZZ -0.08438 -0.23049 -0.04935 0.12987 0.56992 28 4XY 0.04241 -0.21121 0.53562 0.00399 -0.11621 29 4XZ -0.12169 -0.04057 -0.02401 0.59740 -0.07937 30 4YZ -0.08049 -0.17131 -0.28309 -0.14285 0.30317 31 3 H 1S -0.36902 0.24227 0.13464 -0.09857 0.13945 32 2S -0.63253 0.17476 0.09143 -0.08690 0.11121 33 4 H 1S -0.36902 -0.24227 -0.13465 -0.09856 0.13945 34 2S -0.63253 -0.17476 -0.09144 -0.08689 0.11121 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.80114 1.96695 2.29172 2.32910 2.46349 1 1 O 1S 0.01408 0.02285 -0.00702 0.01143 -0.04153 2 2S 0.18339 -0.36906 0.00881 0.14124 -0.56739 3 2PX 0.00619 -0.35533 0.02178 0.01346 -0.04258 4 2PY -0.02532 0.06163 -0.07925 -0.00927 0.05081 5 2PZ 0.01532 -0.00207 -0.00220 -0.07585 -0.06418 6 3S -0.55804 0.26697 0.05504 -0.43657 1.71703 7 3PX -0.13610 0.23880 0.01090 -0.13796 0.43242 8 3PY 0.16722 -0.08203 0.20864 0.12791 -0.56672 9 3PZ -0.06414 0.02364 0.03997 0.22975 0.50981 10 4XX 0.04082 0.51201 0.12803 0.05003 -0.10454 11 4YY 0.58345 -0.24571 -0.13106 -0.08113 0.24951 12 4ZZ -0.49796 -0.35800 -0.01419 0.10894 -0.38704 13 4XY -0.00622 -0.11953 0.81100 -0.06518 0.29968 14 4XZ 0.06716 -0.05551 -0.03560 0.83213 0.11720 15 4YZ 0.33011 -0.25827 -0.18060 0.02044 -0.61595 16 2 O 1S -0.01408 0.02285 -0.00702 -0.01143 0.04153 17 2S -0.18339 -0.36905 0.00880 -0.14124 0.56738 18 2PX 0.00619 0.35533 -0.02178 0.01346 -0.04258 19 2PY -0.02532 -0.06163 0.07925 -0.00927 0.05080 20 2PZ -0.01532 -0.00207 -0.00220 0.07585 0.06418 21 3S 0.55804 0.26697 0.05505 0.43657 -1.71699 22 3PX -0.13610 -0.23880 -0.01091 -0.13796 0.43244 23 3PY 0.16722 0.08203 -0.20863 0.12791 -0.56667 24 3PZ 0.06414 0.02364 0.03997 -0.22975 -0.50979 25 4XX -0.04082 0.51201 0.12803 -0.05003 0.10451 26 4YY -0.58345 -0.24571 -0.13105 0.08113 -0.24948 27 4ZZ 0.49796 -0.35800 -0.01419 -0.10894 0.38703 28 4XY 0.00622 -0.11953 0.81101 0.06517 -0.29967 29 4XZ 0.06716 0.05551 0.03560 0.83213 0.11722 30 4YZ 0.33011 0.25827 0.18060 0.02044 -0.61590 31 3 H 1S 0.13979 -0.03171 -0.20198 0.23995 -0.93781 32 2S 0.09381 -0.05146 0.05430 -0.02212 -0.06560 33 4 H 1S -0.13979 -0.03171 -0.20199 -0.23995 0.93775 34 2S -0.09381 -0.05146 0.05430 0.02211 0.06560 31 32 33 34 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.47642 2.94551 3.43020 3.65189 1 1 O 1S 0.03966 -0.10261 -0.32356 -0.34532 2 2S 0.13134 -0.68256 0.22158 0.08581 3 2PX -0.08776 0.07509 -0.01959 -0.09849 4 2PY -0.07897 -0.01494 0.06388 0.08048 5 2PZ 0.02469 0.00354 -0.04980 -0.02863 6 3S -0.64666 2.86441 2.22321 3.26302 7 3PX 0.25286 1.78821 0.00352 0.45647 8 3PY 0.70596 -0.31707 -0.17171 -0.29695 9 3PZ -0.26344 0.00969 0.12526 0.13148 10 4XX 0.40168 0.97979 -0.88743 -1.21092 11 4YY -0.37580 -0.69276 -1.12591 -1.12704 12 4ZZ 0.17137 -0.76505 -1.14657 -1.16956 13 4XY 0.07747 -0.31627 -0.05181 0.05134 14 4XZ 0.22598 -0.01317 -0.00631 -0.00387 15 4YZ 0.64800 -0.02431 0.01610 -0.06875 16 2 O 1S 0.03967 0.10261 -0.32356 0.34532 17 2S 0.13138 0.68256 0.22158 -0.08581 18 2PX 0.08775 0.07509 0.01959 -0.09849 19 2PY 0.07897 -0.01494 -0.06388 0.08048 20 2PZ 0.02469 -0.00354 -0.04980 0.02863 21 3S -0.64678 -2.86441 2.22321 -3.26302 22 3PX -0.25283 1.78821 -0.00352 0.45647 23 3PY -0.70600 -0.31707 0.17171 -0.29695 24 3PZ -0.26347 -0.00969 0.12526 -0.13148 25 4XX 0.40169 -0.97979 -0.88743 1.21092 26 4YY -0.37582 0.69276 -1.12591 1.12704 27 4ZZ 0.17140 0.76505 -1.14657 1.16956 28 4XY 0.07745 0.31627 -0.05181 -0.05134 29 4XZ -0.22597 -0.01318 0.00631 -0.00387 30 4YZ -0.64804 -0.02431 -0.01610 -0.06875 31 3 H 1S 0.86479 -0.00553 0.14475 -0.03905 32 2S 0.04486 -0.04114 -0.51885 -0.37621 33 4 H 1S 0.86485 0.00553 0.14475 0.03905 34 2S 0.04486 0.04114 -0.51885 0.37621 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.07782 2 2S -0.18682 0.54006 3 2PX 0.02534 -0.05112 0.43461 4 2PY -0.03625 0.05797 0.00141 0.71322 5 2PZ 0.01989 -0.04046 0.03703 0.10669 0.83204 6 3S -0.24287 0.58480 -0.12472 0.25917 -0.13156 7 3PX 0.01963 -0.04185 0.24486 -0.01512 0.05041 8 3PY -0.02664 0.04767 -0.00716 0.45159 0.12284 9 3PZ 0.01322 -0.02964 0.04277 0.12145 0.57952 10 4XX -0.01711 0.00377 0.02728 -0.00300 -0.00357 11 4YY -0.01518 0.00103 -0.00816 -0.04987 -0.00772 12 4ZZ -0.01221 -0.00686 -0.00403 0.00219 0.03140 13 4XY -0.00388 0.00881 -0.02064 0.00422 0.00266 14 4XZ 0.00227 -0.00519 0.01181 0.00369 0.00626 15 4YZ 0.00289 -0.00713 0.00256 0.01744 -0.02973 16 2 O 1S -0.00414 0.01279 -0.02170 -0.00242 -0.00485 17 2S 0.01279 -0.03523 0.05683 -0.00197 0.00942 18 2PX 0.02170 -0.05683 -0.40117 0.07745 0.00470 19 2PY 0.00242 0.00197 0.07745 -0.07446 0.00417 20 2PZ -0.00485 0.00942 -0.00470 -0.00417 -0.08488 21 3S 0.03141 -0.08448 -0.01635 0.05012 0.03639 22 3PX 0.00385 -0.01150 -0.22913 0.04419 0.00364 23 3PY 0.00464 -0.00538 0.05500 -0.06427 0.01323 24 3PZ -0.00405 0.00847 0.00631 -0.00135 -0.08029 25 4XX -0.00673 0.01753 0.02366 -0.01004 -0.00171 26 4YY 0.00155 -0.00297 -0.00043 -0.00185 0.00093 27 4ZZ 0.00134 -0.00292 -0.00571 -0.00049 -0.00250 28 4XY 0.00394 -0.00906 -0.02001 -0.01607 -0.00485 29 4XZ 0.00004 -0.00032 -0.01080 -0.00237 -0.02172 30 4YZ 0.00052 -0.00123 0.00088 -0.00089 -0.00091 31 3 H 1S -0.02930 0.07675 -0.08243 -0.27343 0.17011 32 2S 0.02130 -0.04877 -0.04592 -0.14788 0.10171 33 4 H 1S 0.00681 -0.01460 -0.03555 -0.04198 -0.03973 34 2S -0.00397 0.00918 -0.04254 -0.02192 -0.04028 6 7 8 9 10 6 3S 0.71952 7 3PX -0.09095 0.14063 8 3PY 0.16871 -0.01240 0.29081 9 3PZ -0.08180 0.04337 0.11459 0.40810 10 4XX -0.00173 0.01448 -0.00253 -0.00162 0.00244 11 4YY -0.01114 -0.00346 -0.03126 -0.00902 -0.00019 12 4ZZ -0.00971 -0.00087 0.00341 0.02156 -0.00050 13 4XY 0.01293 -0.01156 0.00295 0.00132 -0.00123 14 4XZ -0.00644 0.00691 0.00223 0.00446 0.00056 15 4YZ 0.00158 -0.00006 0.00850 -0.01899 0.00019 16 2 O 1S 0.03141 -0.00385 -0.00464 -0.00405 -0.00673 17 2S -0.08448 0.01150 0.00538 0.00847 0.01753 18 2PX 0.01635 -0.22913 0.05500 -0.00631 -0.02366 19 2PY -0.05012 0.04419 -0.06427 0.00135 0.01004 20 2PZ 0.03639 -0.00364 -0.01323 -0.08029 -0.00171 21 3S -0.11111 -0.02986 0.04573 0.03087 0.01143 22 3PX 0.02986 -0.13170 0.03279 -0.00230 -0.01300 23 3PY -0.04573 0.03279 -0.05047 0.00872 0.00630 24 3PZ 0.03087 0.00230 -0.00872 -0.06973 -0.00096 25 4XX 0.01143 0.01300 -0.00630 -0.00096 0.00186 26 4YY -0.00536 -0.00042 -0.00229 0.00053 0.00044 27 4ZZ -0.00108 -0.00296 -0.00074 -0.00277 -0.00058 28 4XY -0.01107 -0.01118 -0.00996 -0.00522 -0.00103 29 4XZ 0.00292 -0.00709 -0.00276 -0.01529 -0.00033 30 4YZ -0.00224 0.00013 -0.00126 -0.00152 0.00041 31 3 H 1S -0.01539 -0.03381 -0.15446 0.09470 -0.00384 32 2S -0.10332 -0.01747 -0.08484 0.05888 -0.00309 33 4 H 1S -0.02899 -0.02478 -0.03572 -0.03707 0.00284 34 2S 0.01469 -0.02397 -0.02037 -0.03387 -0.00204 11 12 13 14 15 11 4YY 0.00381 12 4ZZ 0.00001 0.00145 13 4XY 0.00010 0.00034 0.00171 14 4XZ -0.00049 0.00014 -0.00072 0.00101 15 4YZ -0.00138 -0.00113 -0.00025 -0.00002 0.00194 16 2 O 1S 0.00155 0.00134 0.00394 -0.00004 -0.00052 17 2S -0.00297 -0.00292 -0.00906 0.00032 0.00123 18 2PX 0.00043 0.00571 0.02001 -0.01080 0.00088 19 2PY 0.00185 0.00049 0.01607 -0.00237 -0.00089 20 2PZ 0.00093 -0.00250 -0.00485 0.02172 0.00091 21 3S -0.00536 -0.00108 -0.01107 -0.00292 0.00224 22 3PX 0.00042 0.00296 0.01118 -0.00709 0.00013 23 3PY 0.00229 0.00074 0.00996 -0.00276 -0.00126 24 3PZ 0.00053 -0.00277 -0.00522 0.01529 0.00152 25 4XX 0.00044 -0.00058 -0.00103 0.00033 -0.00041 26 4YY -0.00006 0.00013 0.00137 -0.00029 0.00005 27 4ZZ 0.00013 0.00007 0.00016 0.00070 0.00002 28 4XY 0.00137 0.00016 0.00058 -0.00050 -0.00028 29 4XZ 0.00029 -0.00070 0.00050 -0.00065 0.00078 30 4YZ -0.00005 -0.00002 0.00028 0.00078 0.00000 31 3 H 1S 0.02155 0.00732 0.00516 -0.00371 -0.01774 32 2S 0.01087 0.00522 0.00184 -0.00180 -0.00822 33 4 H 1S 0.00220 -0.00067 0.00767 0.00267 0.00039 34 2S 0.00199 -0.00047 0.00613 0.00090 0.00040 16 17 18 19 20 16 2 O 1S 2.07782 17 2S -0.18682 0.54006 18 2PX -0.02534 0.05112 0.43461 19 2PY 0.03625 -0.05797 0.00141 0.71322 20 2PZ 0.01989 -0.04046 -0.03703 -0.10669 0.83204 21 3S -0.24287 0.58480 0.12472 -0.25917 -0.13156 22 3PX -0.01963 0.04185 0.24486 -0.01512 -0.05041 23 3PY 0.02664 -0.04767 -0.00716 0.45159 -0.12284 24 3PZ 0.01322 -0.02964 -0.04277 -0.12145 0.57952 25 4XX -0.01711 0.00377 -0.02728 0.00300 -0.00357 26 4YY -0.01518 0.00103 0.00816 0.04987 -0.00772 27 4ZZ -0.01221 -0.00686 0.00403 -0.00219 0.03140 28 4XY -0.00388 0.00881 0.02064 -0.00422 0.00266 29 4XZ -0.00227 0.00519 0.01181 0.00369 -0.00626 30 4YZ -0.00289 0.00713 0.00256 0.01744 0.02973 31 3 H 1S 0.00681 -0.01460 0.03555 0.04198 -0.03973 32 2S -0.00397 0.00918 0.04254 0.02192 -0.04028 33 4 H 1S -0.02930 0.07675 0.08242 0.27343 0.17011 34 2S 0.02130 -0.04877 0.04592 0.14788 0.10171 21 22 23 24 25 21 3S 0.71952 22 3PX 0.09095 0.14063 23 3PY -0.16871 -0.01240 0.29081 24 3PZ -0.08180 -0.04337 -0.11459 0.40810 25 4XX -0.00173 -0.01448 0.00253 -0.00162 0.00244 26 4YY -0.01114 0.00346 0.03126 -0.00902 -0.00019 27 4ZZ -0.00971 0.00087 -0.00341 0.02156 -0.00050 28 4XY 0.01293 0.01156 -0.00295 0.00132 -0.00123 29 4XZ 0.00644 0.00691 0.00223 -0.00446 -0.00056 30 4YZ -0.00158 -0.00006 0.00850 0.01899 -0.00019 31 3 H 1S -0.02899 0.02478 0.03572 -0.03707 0.00284 32 2S 0.01469 0.02397 0.02037 -0.03387 -0.00204 33 4 H 1S -0.01539 0.03381 0.15446 0.09470 -0.00384 34 2S -0.10332 0.01747 0.08484 0.05888 -0.00309 26 27 28 29 30 26 4YY 0.00381 27 4ZZ 0.00001 0.00145 28 4XY 0.00010 0.00034 0.00171 29 4XZ 0.00049 -0.00014 0.00072 0.00101 30 4YZ 0.00138 0.00113 0.00025 -0.00002 0.00194 31 3 H 1S 0.00220 -0.00067 0.00767 -0.00267 -0.00039 32 2S 0.00199 -0.00047 0.00613 -0.00090 -0.00040 33 4 H 1S 0.02155 0.00732 0.00516 0.00371 0.01774 34 2S 0.01087 0.00522 0.00184 0.00180 0.00822 31 32 33 34 31 3 H 1S 0.19931 32 2S 0.09381 0.05926 33 4 H 1S 0.01593 0.01060 0.19931 34 2S 0.01060 0.00233 0.09381 0.05926 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07782 2 2S -0.04366 0.54006 3 2PX 0.00000 0.00000 0.43461 4 2PY 0.00000 0.00000 0.00000 0.71322 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.83204 6 3S -0.04063 0.44658 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12280 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22648 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.29064 10 4XX -0.00057 0.00206 0.00000 0.00000 0.00000 11 4YY -0.00051 0.00057 0.00000 0.00000 0.00000 12 4ZZ -0.00041 -0.00375 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 0.00001 -0.00003 0.00000 0.00000 17 2S 0.00001 -0.00095 0.00279 0.00002 0.00000 18 2PX -0.00003 0.00279 0.03297 0.00120 0.00000 19 2PY 0.00000 0.00002 0.00120 -0.00072 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00103 21 3S 0.00073 -0.01315 -0.00223 -0.00112 0.00000 22 3PX -0.00024 0.00394 0.04868 0.00225 0.00000 23 3PY 0.00005 -0.00030 0.00279 -0.00567 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00775 25 4XX -0.00011 0.00303 0.00538 0.00051 0.00000 26 4YY 0.00000 -0.00007 -0.00002 -0.00001 0.00000 27 4ZZ 0.00000 -0.00006 -0.00017 0.00000 0.00000 28 4XY -0.00002 0.00040 0.00135 0.00093 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00154 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3 H 1S -0.00096 0.01826 0.00695 0.06155 0.02381 32 2S 0.00144 -0.01827 0.00206 0.01770 0.00757 33 4 H 1S 0.00000 -0.00009 -0.00037 -0.00014 -0.00012 34 2S -0.00006 0.00096 -0.00304 -0.00050 -0.00081 6 7 8 9 10 6 3S 0.71952 7 3PX 0.00000 0.14063 8 3PY 0.00000 0.00000 0.29081 9 3PZ 0.00000 0.00000 0.00000 0.40810 10 4XX -0.00121 0.00000 0.00000 0.00000 0.00244 11 4YY -0.00779 0.00000 0.00000 0.00000 -0.00006 12 4ZZ -0.00679 0.00000 0.00000 0.00000 -0.00017 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 0.00073 -0.00024 0.00005 0.00000 -0.00011 17 2S -0.01315 0.00394 -0.00030 0.00000 0.00303 18 2PX -0.00223 0.04868 0.00279 0.00000 0.00538 19 2PY -0.00112 0.00225 -0.00567 0.00000 0.00051 20 2PZ 0.00000 0.00000 0.00000 -0.00775 0.00000 21 3S -0.03999 -0.01516 -0.00382 0.00000 0.00347 22 3PX -0.01516 0.04693 0.00386 0.00000 0.00553 23 3PY -0.00382 0.00386 -0.01719 0.00000 0.00066 24 3PZ 0.00000 0.00000 0.00000 -0.02510 0.00000 25 4XX 0.00347 0.00553 0.00066 0.00000 0.00078 26 4YY -0.00083 -0.00014 0.00004 0.00000 0.00006 27 4ZZ -0.00016 -0.00095 0.00004 0.00000 -0.00006 28 4XY 0.00048 0.00068 0.00171 0.00000 0.00014 29 4XZ 0.00000 0.00000 0.00000 0.00286 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 31 3 H 1S -0.00644 0.00595 0.07260 0.02768 -0.00075 32 2S -0.06988 0.00256 0.03320 0.01433 -0.00124 33 4 H 1S -0.00199 -0.00416 -0.00191 -0.00176 0.00012 34 2S 0.00390 -0.00809 -0.00219 -0.00323 -0.00037 11 12 13 14 15 11 4YY 0.00381 12 4ZZ 0.00000 0.00145 13 4XY 0.00000 0.00000 0.00171 14 4XZ 0.00000 0.00000 0.00000 0.00101 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00194 16 2 O 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 17 2S -0.00007 -0.00006 0.00040 0.00000 0.00000 18 2PX -0.00002 -0.00017 0.00135 0.00000 0.00000 19 2PY -0.00001 0.00000 0.00093 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00154 -0.00001 21 3S -0.00083 -0.00016 0.00048 0.00000 0.00000 22 3PX -0.00014 -0.00095 0.00068 0.00000 0.00000 23 3PY 0.00004 0.00004 0.00171 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00286 -0.00005 25 4XX 0.00006 -0.00006 0.00014 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00003 0.00000 -0.00012 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00015 0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 31 3 H 1S 0.00889 0.00189 0.00084 0.00038 0.00481 32 2S 0.00480 0.00215 0.00006 0.00003 0.00042 33 4 H 1S 0.00002 -0.00001 0.00015 0.00005 0.00000 34 2S 0.00024 -0.00006 0.00022 0.00003 0.00000 16 17 18 19 20 16 2 O 1S 2.07782 17 2S -0.04366 0.54006 18 2PX 0.00000 0.00000 0.43461 19 2PY 0.00000 0.00000 0.00000 0.71322 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.83204 21 3S -0.04063 0.44658 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12280 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22648 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.29064 25 4XX -0.00057 0.00206 0.00000 0.00000 0.00000 26 4YY -0.00051 0.00057 0.00000 0.00000 0.00000 27 4ZZ -0.00041 -0.00375 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 31 3 H 1S 0.00000 -0.00009 -0.00037 -0.00014 -0.00012 32 2S -0.00006 0.00096 -0.00304 -0.00050 -0.00081 33 4 H 1S -0.00096 0.01826 0.00695 0.06155 0.02381 34 2S 0.00144 -0.01827 0.00206 0.01770 0.00757 21 22 23 24 25 21 3S 0.71952 22 3PX 0.00000 0.14063 23 3PY 0.00000 0.00000 0.29081 24 3PZ 0.00000 0.00000 0.00000 0.40810 25 4XX -0.00121 0.00000 0.00000 0.00000 0.00244 26 4YY -0.00779 0.00000 0.00000 0.00000 -0.00006 27 4ZZ -0.00679 0.00000 0.00000 0.00000 -0.00017 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 31 3 H 1S -0.00199 -0.00416 -0.00191 -0.00176 0.00012 32 2S 0.00390 -0.00809 -0.00219 -0.00323 -0.00037 33 4 H 1S -0.00644 0.00595 0.07260 0.02768 -0.00075 34 2S -0.06988 0.00256 0.03320 0.01433 -0.00124 26 27 28 29 30 26 4YY 0.00381 27 4ZZ 0.00000 0.00145 28 4XY 0.00000 0.00000 0.00171 29 4XZ 0.00000 0.00000 0.00000 0.00101 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00194 31 3 H 1S 0.00002 -0.00001 0.00015 0.00005 0.00000 32 2S 0.00024 -0.00006 0.00022 0.00003 0.00000 33 4 H 1S 0.00889 0.00189 0.00084 0.00038 0.00481 34 2S 0.00480 0.00215 0.00006 0.00003 0.00042 31 32 33 34 31 3 H 1S 0.19931 32 2S 0.06175 0.05926 33 4 H 1S 0.00001 0.00044 0.19931 34 2S 0.00044 0.00043 0.06175 0.05926 Gross orbital populations: 1 1 1 O 1S 1.99285 2 2S 0.93838 3 2PX 0.65573 4 2PY 1.01570 5 2PZ 1.14587 6 3S 0.96349 7 3PX 0.35508 8 3PY 0.60118 9 3PZ 0.70572 10 4XX 0.01965 11 4YY 0.00902 12 4ZZ -0.00704 13 4XY 0.00857 14 4XZ 0.00608 15 4YZ 0.00716 16 2 O 1S 1.99285 17 2S 0.93838 18 2PX 0.65573 19 2PY 1.01570 20 2PZ 1.14587 21 3S 0.96349 22 3PX 0.35508 23 3PY 0.60118 24 3PZ 0.70572 25 4XX 0.01965 26 4YY 0.00902 27 4ZZ -0.00704 28 4XY 0.00857 29 4XZ 0.00608 30 4YZ 0.00716 31 3 H 1S 0.47676 32 2S 0.10583 33 4 H 1S 0.47676 34 2S 0.10583 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.136376 0.081856 0.222389 -0.023204 2 O 0.081856 8.136375 -0.023204 0.222389 3 H 0.222389 -0.023204 0.382078 0.001320 4 H -0.023204 0.222389 0.001320 0.382078 Mulliken atomic charges: 1 1 O -0.417417 2 O -0.417416 3 H 0.417417 4 H 0.417417 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.243334 2 O -0.243334 3 H 0.243334 4 H 0.243334 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 65.9878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7818 Tot= 1.7818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0756 YY= -10.1773 ZZ= -11.5508 XY= 3.1608 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5257 YY= 0.4239 ZZ= -0.9496 XY= 3.1608 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0692 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2936 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8719 XYZ= 1.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.5633 YYYY= -10.3920 ZZZZ= -9.5568 XXXY= 3.9588 XXXZ= 0.0000 YYYX= 2.5701 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.2099 XXZZ= -9.2235 YYZZ= -3.1034 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9655 N-N= 3.667347674702D+01 E-N=-4.315307540207D+02 KE= 1.503235812753D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20277 29.03413 2 (A)--O -19.20270 29.03528 3 (A)--O -1.11061 2.55965 4 (A)--O -0.89402 2.86899 5 (A)--O -0.52274 2.07550 6 (A)--O -0.48878 2.13901 7 (A)--O -0.41171 2.30983 8 (A)--O -0.31805 2.50561 9 (A)--O -0.26935 2.63379 10 (A)--V 0.02451 3.08235 11 (A)--V 0.06906 1.21433 12 (A)--V 0.11584 1.67151 13 (A)--V 0.77728 2.84230 14 (A)--V 0.78026 2.98961 15 (A)--V 0.81224 2.85578 16 (A)--V 0.83895 3.17928 17 (A)--V 0.92154 2.71755 18 (A)--V 0.95583 3.24706 19 (A)--V 0.98371 3.27760 20 (A)--V 1.04488 3.54612 21 (A)--V 1.18807 2.65445 22 (A)--V 1.31847 2.35329 23 (A)--V 1.51006 2.54646 24 (A)--V 1.51421 2.55971 25 (A)--V 1.68674 2.75508 26 (A)--V 1.80114 2.87232 27 (A)--V 1.96695 3.84824 28 (A)--V 2.29172 3.49914 29 (A)--V 2.32910 3.49502 30 (A)--V 2.46349 3.76780 31 (A)--V 2.47642 3.83925 32 (A)--V 2.94551 4.28829 33 (A)--V 3.43020 9.62574 34 (A)--V 3.65189 10.04276 Total kinetic energy from orbitals= 1.503235812753D+02 Exact polarizability: 14.456 1.496 8.840 0.000 0.000 6.218 Approx polarizability: 21.052 0.574 11.591 0.000 0.000 7.714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000021590 0.000009711 0.000085697 2 8 -0.000021647 0.000009423 -0.000085892 3 1 0.000025884 -0.000009483 -0.000043138 4 1 -0.000025826 -0.000009650 0.000043333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085892 RMS 0.000041930 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000022( 1) 0.000010( 5) 0.000086( 9) 2 O -0.000022( 2) 0.000009( 6) -0.000086( 10) 3 H 0.000026( 3) -0.000009( 7) -0.000043( 11) 4 H -0.000026( 4) -0.000010( 8) 0.000043( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000085892 RMS 0.000041930 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. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6734767470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 36.6734767470 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= 681439. SCF Done: E(RB+HF-LYP) = -151.533241074 A.U. after 8 cycles Convg = 0.9234D-08 -V/T = 2.0080 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607517. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 9.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20353 -19.20194 -1.11062 -0.89402 -0.52275 Alpha occ. eigenvalues -- -0.48879 -0.41172 -0.31806 -0.26934 Alpha virt. eigenvalues -- 0.02447 0.06895 0.11598 0.77605 0.78146 Alpha virt. eigenvalues -- 0.81220 0.83894 0.92154 0.95583 0.98372 Alpha virt. eigenvalues -- 1.04490 1.18807 1.31847 1.51004 1.51422 Alpha virt. eigenvalues -- 1.68672 1.80115 1.96695 2.29172 2.32910 Alpha virt. eigenvalues -- 2.46339 2.47652 2.94551 3.43019 3.65190 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.131285 0.081820 0.222897 -0.023488 2 O 0.081820 8.141549 -0.022920 0.221858 3 H 0.222897 -0.022920 0.378873 0.001319 4 H -0.023488 0.221858 0.001319 0.385320 Mulliken atomic charges: 1 1 O -0.412514 2 O -0.422307 3 H 0.419831 4 H 0.414990 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.007318 2 O -0.007318 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.236156 2 O -0.250476 3 H 0.247143 4 H 0.239488 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.010987 2 O -0.010987 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 65.9880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0694 Y= -0.0072 Z= 1.7818 Tot= 1.7832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0757 YY= -10.1774 ZZ= -11.5508 XY= 3.1608 XZ= -0.0070 YZ= -0.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5256 YY= 0.4239 ZZ= -0.9495 XY= 3.1608 XZ= -0.0070 YZ= -0.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1545 YYY= -0.0154 ZZZ= 1.0691 XYY= -0.0330 XXY= -0.0060 XXZ= 2.2935 XZZ= -0.0250 YZZ= -0.0060 YYZ= 0.8719 XYZ= 1.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.5639 YYYY= -10.3922 ZZZZ= -9.5569 XXXY= 3.9586 XXXZ= -0.0131 YYYX= 2.5700 YYYZ= -0.0090 ZZZX= -0.0094 ZZZY= -0.0071 XXYY= -8.2101 XXZZ= -9.2236 YYZZ= -3.1034 XXYZ= -0.0105 YYXZ= -0.0086 ZZXY= 0.9655 N-N= 3.667347674702D+01 E-N=-4.315307439843D+02 KE= 1.503235911828D+02 Exact polarizability: 14.456 1.496 8.840 0.013 0.019 6.218 Approx polarizability: 21.052 0.574 11.591 0.014 0.027 7.714 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000522606 -0.000019900 -0.000165138 2 8 0.000398441 0.000054784 0.000142240 3 1 -0.000512700 -0.000034568 -0.000002897 4 1 -0.000408347 -0.000000317 0.000025795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522606 RMS 0.000276021 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6734767470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 36.6734767470 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= 681439. SCF Done: E(RB+HF-LYP) = -151.533241071 A.U. after 8 cycles Convg = 0.9234D-08 -V/T = 2.0080 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607517. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 9.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20353 -19.20194 -1.11062 -0.89402 -0.52275 Alpha occ. eigenvalues -- -0.48879 -0.41172 -0.31806 -0.26934 Alpha virt. eigenvalues -- 0.02447 0.06895 0.11598 0.77605 0.78146 Alpha virt. eigenvalues -- 0.81220 0.83894 0.92154 0.95583 0.98372 Alpha virt. eigenvalues -- 1.04490 1.18807 1.31847 1.51004 1.51422 Alpha virt. eigenvalues -- 1.68672 1.80115 1.96695 2.29172 2.32910 Alpha virt. eigenvalues -- 2.46339 2.47652 2.94551 3.43019 3.65190 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.141550 0.081820 0.221858 -0.022920 2 O 0.081820 8.131284 -0.023487 0.222897 3 H 0.221858 -0.023487 0.385320 0.001319 4 H -0.022920 0.222897 0.001319 0.378873 Mulliken atomic charges: 1 1 O -0.422308 2 O -0.412513 3 H 0.414990 4 H 0.419831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.007318 2 O 0.007318 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.250476 2 O -0.236156 3 H 0.239488 4 H 0.247143 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.010988 2 O 0.010988 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 65.9880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0694 Y= 0.0072 Z= 1.7818 Tot= 1.7832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0757 YY= -10.1774 ZZ= -11.5508 XY= 3.1608 XZ= 0.0070 YZ= 0.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5256 YY= 0.4239 ZZ= -0.9495 XY= 3.1608 XZ= 0.0070 YZ= 0.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1545 YYY= 0.0154 ZZZ= 1.0691 XYY= 0.0330 XXY= 0.0060 XXZ= 2.2935 XZZ= 0.0250 YZZ= 0.0060 YYZ= 0.8719 XYZ= 1.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.5639 YYYY= -10.3922 ZZZZ= -9.5569 XXXY= 3.9586 XXXZ= 0.0131 YYYX= 2.5700 YYYZ= 0.0090 ZZZX= 0.0094 ZZZY= 0.0071 XXYY= -8.2101 XXZZ= -9.2236 YYZZ= -3.1034 XXYZ= 0.0105 YYXZ= 0.0086 ZZXY= 0.9655 N-N= 3.667347674702D+01 E-N=-4.315307439598D+02 KE= 1.503235911856D+02 Exact polarizability: 14.456 1.496 8.840 -0.013 -0.019 6.218 Approx polarizability: 21.052 0.574 11.591 -0.014 -0.027 7.714 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000398642 -0.000054733 0.000142088 2 8 -0.000522807 0.000019951 -0.000164987 3 1 0.000408548 0.000000266 0.000025806 4 1 0.000512901 0.000034517 -0.000002907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522807 RMS 0.000276118 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6734767470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 36.6734767470 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= 681439. SCF Done: E(RB+HF-LYP) = -151.533231043 A.U. after 8 cycles Convg = 0.7419D-08 -V/T = 2.0080 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607517. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 9.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20296 -19.20252 -1.11062 -0.89402 -0.52275 Alpha occ. eigenvalues -- -0.48879 -0.41172 -0.31805 -0.26936 Alpha virt. eigenvalues -- 0.02448 0.06897 0.11595 0.77712 0.78036 Alpha virt. eigenvalues -- 0.81227 0.83895 0.92154 0.95582 0.98372 Alpha virt. eigenvalues -- 1.04488 1.18807 1.31847 1.51005 1.51421 Alpha virt. eigenvalues -- 1.68673 1.80114 1.96695 2.29172 2.32910 Alpha virt. eigenvalues -- 2.46348 2.47642 2.94551 3.43020 3.65189 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.139135 0.081856 0.223676 -0.023370 2 O 0.081856 8.133643 -0.023040 0.221053 3 H 0.223676 -0.023040 0.377038 0.001320 4 H -0.023370 0.221053 0.001320 0.387196 Mulliken atomic charges: 1 1 O -0.421296 2 O -0.413512 3 H 0.421007 4 H 0.413801 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.000289 2 O 0.000289 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.248891 2 O -0.237722 3 H 0.248716 4 H 0.237897 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.000175 2 O 0.000175 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 65.9880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0072 Y= -0.0425 Z= 1.7817 Tot= 1.7823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0757 YY= -10.1775 ZZ= -11.5509 XY= 3.1607 XZ= -0.0141 YZ= -0.0084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5257 YY= 0.4239 ZZ= -0.9495 XY= 3.1607 XZ= -0.0141 YZ= -0.0084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0260 YYY= -0.0530 ZZZ= 1.0691 XYY= -0.0160 XXY= -0.0470 XXZ= 2.2934 XZZ= -0.0088 YZZ= -0.0186 YYZ= 0.8718 XYZ= 1.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.5638 YYYY= -10.3924 ZZZZ= -9.5570 XXXY= 3.9584 XXXZ= -0.0276 YYYX= 2.5699 YYYZ= -0.0135 ZZZX= -0.0162 ZZZY= -0.0103 XXYY= -8.2101 XXZZ= -9.2237 YYZZ= -3.1035 XXYZ= -0.0137 YYXZ= -0.0140 ZZXY= 0.9655 N-N= 3.667347674702D+01 E-N=-4.315307014584D+02 KE= 1.503235833100D+02 Exact polarizability: 14.456 1.496 8.840 0.019 0.030 6.218 Approx polarizability: 21.052 0.574 11.592 0.017 0.045 7.714 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000062578 0.000321566 0.000276809 2 8 -0.000093823 0.000390406 -0.000300252 3 1 -0.000034347 -0.000378392 -0.000200307 4 1 0.000065593 -0.000333580 0.000223750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390406 RMS 0.000255838 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6734767470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 36.6734767470 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= 681439. SCF Done: E(RB+HF-LYP) = -151.533231045 A.U. after 8 cycles Convg = 0.7419D-08 -V/T = 2.0080 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607517. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 9.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20296 -19.20252 -1.11062 -0.89402 -0.52275 Alpha occ. eigenvalues -- -0.48879 -0.41172 -0.31805 -0.26936 Alpha virt. eigenvalues -- 0.02448 0.06897 0.11595 0.77712 0.78036 Alpha virt. eigenvalues -- 0.81227 0.83895 0.92154 0.95582 0.98372 Alpha virt. eigenvalues -- 1.04488 1.18807 1.31847 1.51005 1.51421 Alpha virt. eigenvalues -- 1.68673 1.80114 1.96695 2.29172 2.32910 Alpha virt. eigenvalues -- 2.46348 2.47642 2.94551 3.43020 3.65189 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.133644 0.081856 0.221053 -0.023040 2 O 0.081856 8.139135 -0.023370 0.223676 3 H 0.221053 -0.023370 0.387196 0.001320 4 H -0.023040 0.223676 0.001320 0.377037 Mulliken atomic charges: 1 1 O -0.413512 2 O -0.421296 3 H 0.413801 4 H 0.421007 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000289 2 O -0.000289 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.237722 2 O -0.248891 3 H 0.237896 4 H 0.248716 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000175 2 O -0.000175 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 65.9880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0072 Y= 0.0425 Z= 1.7817 Tot= 1.7823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0757 YY= -10.1775 ZZ= -11.5509 XY= 3.1607 XZ= 0.0141 YZ= 0.0084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5257 YY= 0.4239 ZZ= -0.9495 XY= 3.1607 XZ= 0.0141 YZ= 0.0084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0260 YYY= 0.0530 ZZZ= 1.0691 XYY= 0.0160 XXY= 0.0470 XXZ= 2.2934 XZZ= 0.0088 YZZ= 0.0186 YYZ= 0.8718 XYZ= 1.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.5638 YYYY= -10.3924 ZZZZ= -9.5570 XXXY= 3.9584 XXXZ= 0.0276 YYYX= 2.5699 YYYZ= 0.0135 ZZZX= 0.0162 ZZZY= 0.0103 XXYY= -8.2101 XXZZ= -9.2237 YYZZ= -3.1035 XXYZ= 0.0137 YYXZ= 0.0140 ZZXY= 0.9655 N-N= 3.667347674702D+01 E-N=-4.315307014639D+02 KE= 1.503235833108D+02 Exact polarizability: 14.456 1.496 8.840 -0.019 -0.030 6.218 Approx polarizability: 21.052 0.574 11.592 -0.017 -0.045 7.714 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000093623 -0.000390356 -0.000300404 2 8 -0.000062779 -0.000321514 0.000276960 3 1 -0.000065392 0.000333529 0.000223761 4 1 0.000034548 0.000378340 -0.000200317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390356 RMS 0.000255841 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6734767470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 36.6734767470 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= 681439. SCF Done: E(RB+HF-LYP) = -151.531901633 A.U. after 9 cycles Convg = 0.1209D-08 -V/T = 2.0080 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607517. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 9.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20313 -19.20306 -1.11100 -0.89446 -0.52315 Alpha occ. eigenvalues -- -0.48905 -0.41162 -0.31844 -0.26945 Alpha virt. eigenvalues -- 0.02399 0.06729 0.11433 0.77675 0.77931 Alpha virt. eigenvalues -- 0.81187 0.83999 0.92117 0.95592 0.98319 Alpha virt. eigenvalues -- 1.04467 1.18757 1.31825 1.51005 1.51406 Alpha virt. eigenvalues -- 1.68676 1.80095 1.96677 2.29160 2.32906 Alpha virt. eigenvalues -- 2.46310 2.47609 2.94540 3.43006 3.65173 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.134846 0.082087 0.221561 -0.023296 2 O 0.082087 8.134846 -0.023296 0.221561 3 H 0.221561 -0.023296 0.385244 0.001294 4 H -0.023296 0.221561 0.001294 0.385244 Mulliken atomic charges: 1 1 O -0.415198 2 O -0.415197 3 H 0.415198 4 H 0.415198 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.239992 2 O -0.239992 3 H 0.239992 4 H 0.239992 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 66.0021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7519 Tot= 1.7519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0837 YY= -10.1858 ZZ= -11.5534 XY= 3.1470 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5240 YY= 0.4218 ZZ= -0.9458 XY= 3.1470 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0400 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2641 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8568 XYZ= 1.3917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.5924 YYYY= -10.4135 ZZZZ= -9.5644 XXXY= 3.9321 XXXZ= 0.0000 YYYX= 2.5488 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.2257 XXZZ= -9.2312 YYZZ= -3.1095 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9574 N-N= 3.667347674702D+01 E-N=-4.315239207173D+02 KE= 1.503244454527D+02 Exact polarizability: 14.469 1.515 8.870 0.000 0.000 6.230 Approx polarizability: 21.062 0.591 11.634 0.000 0.000 7.733 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000139440 0.000222894 0.000549421 2 8 -0.000139640 -0.000222842 0.000549573 3 1 -0.000077533 -0.000228808 -0.000549491 4 1 0.000077734 0.000228756 -0.000549502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549573 RMS 0.000349142 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. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6734767470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 The nuclear repulsion energy is now 36.6734767470 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= 681439. SCF Done: E(RB+HF-LYP) = -151.534551091 A.U. after 9 cycles Convg = 0.1200D-08 -V/T = 2.0081 S**2 = 0.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 607517. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 9.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20242 -19.20234 -1.11023 -0.89358 -0.52233 Alpha occ. eigenvalues -- -0.48852 -0.41181 -0.31766 -0.26926 Alpha virt. eigenvalues -- 0.02501 0.07083 0.11735 0.77779 0.78118 Alpha virt. eigenvalues -- 0.81261 0.83791 0.92190 0.95573 0.98424 Alpha virt. eigenvalues -- 1.04508 1.18857 1.31869 1.51006 1.51435 Alpha virt. eigenvalues -- 1.68671 1.80134 1.96713 2.29185 2.32915 Alpha virt. eigenvalues -- 2.46388 2.47675 2.94561 3.43035 3.65205 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.137920 0.081622 0.223198 -0.023112 2 O 0.081622 8.137919 -0.023112 0.223198 3 H 0.223198 -0.023112 0.378942 0.001344 4 H -0.023112 0.223198 0.001344 0.378942 Mulliken atomic charges: 1 1 O -0.419628 2 O -0.419627 3 H 0.419627 4 H 0.419627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.246654 2 O -0.246654 3 H 0.246654 4 H 0.246654 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 65.9737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8117 Tot= 1.8117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0675 YY= -10.1690 ZZ= -11.5482 XY= 3.1746 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5274 YY= 0.4260 ZZ= -0.9533 XY= 3.1746 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0982 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3229 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8870 XYZ= 1.4027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.5346 YYYY= -10.3707 ZZZZ= -9.5495 XXXY= 3.9852 XXXZ= 0.0000 YYYX= 2.5913 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.1943 XXZZ= -9.2160 YYZZ= -3.0974 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9736 N-N= 3.667347674702D+01 E-N=-4.315375273542D+02 KE= 1.503227098048D+02 Exact polarizability: 14.443 1.477 8.810 0.000 0.000 6.206 Approx polarizability: 21.042 0.557 11.548 0.000 0.000 7.695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000015659 -0.000305453 -0.000576294 2 8 -0.000015860 0.000305504 -0.000576142 3 1 -0.000019919 0.000198134 0.000576223 4 1 0.000020120 -0.000198185 0.000576213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576294 RMS 0.000364529 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= 4.8060193385D-06 Isotropic polarizability= 9.84 Bohr**3. 1 2 3 1 0.144561D+02 2 0.149578D+01 0.883984D+01 3 -0.270237D-05 0.000000D+00 0.621765D+01 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.8398227211D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 8.8426726616D-05 Max difference in off-diagonal hyperpolarizabilities= 4.8599672637D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.359995D-04 K= 2 block: 1 2 1 -0.324985D-04 2 -0.103390D-04 0.305784D-04 K= 3 block: 1 2 3 1 0.676579D+01 2 0.100253D+02 0.157173D+02 3 -0.183034D-04 -0.999790D-05 0.645994D+01 Full mass-weighted force constant matrix: Low frequencies --- -20.2907 -8.3212 -0.0024 -0.0012 0.0003 14.4143 Low frequencies --- 348.9812 957.3943 1331.6316 Diagonal vibrational polarizability: 1.5946135 0.0978697 44.8564111 Diagonal vibrational hyperpolarizability: -0.0000505 -0.0001371 217.5084717 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 348.9804 957.3943 1331.6315 Red. masses -- 1.0831 14.3938 1.1001 Frc consts -- 0.0777 7.7733 1.1493 IR Inten -- 202.7065 1.6559 107.6463 Raman Activ -- 7.3890 12.1319 2.6838 Depolar (P) -- 0.7497 0.2649 0.7500 Depolar (U) -- 0.8569 0.4189 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.03 0.04 0.66 -0.11 0.01 0.04 -0.01 0.03 2 8 0.01 -0.03 0.04 -0.66 0.11 0.01 0.04 -0.01 -0.03 3 1 -0.03 -0.36 -0.61 -0.02 0.01 -0.23 -0.68 0.19 -0.05 4 1 0.03 0.36 -0.61 0.02 -0.01 -0.23 -0.68 0.19 0.05 4 5 6 A A A Frequencies -- 1470.3339 3707.9234 3710.5695 Red. masses -- 1.0891 1.0702 1.0676 Frc consts -- 1.3873 8.6692 8.6602 IR Inten -- 0.4533 5.2791 30.0905 Raman Activ -- 10.0630 95.0822 38.5367 Depolar (P) -- 0.6337 0.1961 0.7500 Depolar (U) -- 0.7758 0.3279 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.05 0.00 -0.01 -0.04 0.02 0.01 0.04 -0.02 2 8 -0.01 -0.05 0.00 0.01 0.04 0.02 0.01 0.04 0.02 3 1 0.69 -0.14 0.07 0.20 0.58 -0.35 -0.21 -0.57 0.36 4 1 -0.69 0.14 0.07 -0.20 -0.58 -0.35 -0.21 -0.57 -0.36 ------------------- - 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 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 34.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 6.07515 68.33631 71.16120 X 0.99700 0.07744 0.00000 Y -0.07744 0.99700 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.25707 1.26746 1.21715 Rotational constants (GHZ): 297.06954 26.40970 25.36131 Zero-point vibrational energy 68945.8 (Joules/Mol) 16.47843 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 502.10 1377.48 1915.92 2115.48 5334.87 (Kelvin) 5338.68 Zero-point correction= 0.026260 (Hartree/Particle) Thermal correction to Energy= 0.029514 Thermal correction to Enthalpy= 0.030458 Thermal correction to Gibbs Free Energy= 0.003921 Sum of electronic and zero-point Energies= -151.506955 Sum of electronic and thermal Energies= -151.503701 Sum of electronic and thermal Enthalpies= -151.502757 Sum of electronic and thermal Free Energies= -151.529295 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.520 8.182 55.853 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 18.031 Vibrational 16.743 2.220 1.319 Vibration 1 0.726 1.577 1.171 Q Log10(Q) Ln(Q) Total Bot 0.157262D-01 -1.803377 -4.152428 Total V=0 0.188532D+11 10.275386 23.659951 Vib (Bot) 0.103699D-11 -11.984227 -27.594703 Vib (Bot) 1 0.529031D+00 -0.276519 -0.636708 Vib (V=0) 0.124318D+01 0.094535 0.217676 Vib (V=0) 1 0.122792D+01 0.089172 0.205325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779433D+07 6.891779 15.868906 Rotational 0.194568D+04 3.289072 7.573369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000021590 0.000009711 0.000085697 2 8 -0.000021647 0.000009423 -0.000085892 3 1 0.000025884 -0.000009483 -0.000043138 4 1 -0.000025826 -0.000009650 0.000043333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085892 RMS 0.000041930 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000022( 1) 0.000010( 5) 0.000086( 9) 2 O -0.000022( 2) 0.000009( 6) -0.000086( 10) 3 H 0.000026( 3) -0.000009( 7) -0.000043( 11) 4 H -0.000026( 4) -0.000010( 8) 0.000043( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000085892 RMS 0.000041930 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 0.43289 Y1 -0.22087 0.14447 Z1 -0.06205 -0.00482 0.30877 X2 -0.06628 0.00292 0.02927 0.42991 Y2 -0.00324 -0.01826 0.02110 0.22278 0.14744 Z2 0.02941 -0.02091 -0.24428 -0.06208 0.00440 X3 -0.37066 0.21363 0.03933 0.00412 -0.00430 Y3 0.21870 -0.12771 -0.01605 -0.00539 0.00144 Z3 -0.01167 0.00758 -0.03583 0.04443 -0.01785 X4 0.00406 0.00432 -0.00655 -0.36775 -0.21524 Y4 0.00541 0.00150 -0.00024 -0.22031 -0.13062 Z4 0.04431 0.01814 -0.02866 -0.01162 -0.00766 Z2 X3 Y3 Z3 X4 Z2 0.30877 X3 -0.00656 0.36749 Y3 0.00020 -0.21131 0.12528 Z3 -0.02866 -0.03397 0.01305 0.07098 X4 0.03922 -0.00095 -0.00200 0.00121 0.36464 Y4 0.01631 0.00198 0.00099 -0.00279 0.21292 Z4 -0.03583 0.00119 0.00279 -0.00649 -0.03388 Y4 Z4 Y4 0.12813 Z4 -0.01328 0.07098 Eigenvalues --- 0.00725 0.12242 0.12422 0.52839 0.81077 Eigenvalues --- 0.89376 Angle between quadratic step and forces= 47.14 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000087 0.000000 0.000000 -0.000065 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.12020 0.00002 0.00000 0.00017 0.00026 0.12046 Y1 0.10326 0.00001 0.00000 0.00010 0.00018 0.10345 Z1 -1.37037 0.00009 0.00000 0.00017 0.00018 -1.37019 X2 -0.12089 -0.00002 0.00000 -0.00017 -0.00026 -0.12115 Y2 0.10246 0.00001 0.00000 0.00009 0.00018 0.10265 Z2 1.37037 -0.00009 0.00000 -0.00017 -0.00018 1.37019 X3 1.70410 0.00003 0.00000 -0.00003 0.00007 1.70417 Y3 -0.81720 -0.00001 0.00000 -0.00027 -0.00018 -0.81738 Z3 -1.54121 -0.00004 0.00000 -0.00039 -0.00029 -1.54149 X4 -1.69857 -0.00003 0.00000 0.00003 -0.00007 -1.69865 Y4 -0.82861 -0.00001 0.00000 -0.00027 -0.00018 -0.82879 Z4 1.54121 0.00004 0.00000 0.00040 0.00029 1.54150 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.889778D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|H2O2|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Hydrogen Peroxide||0,1|O,0.06360571 83,0.0546446331,-0.7251682977|O,-0.0639709756,0.0542210676,0.725168158 6|H,0.9017688036,-0.4324445426,-0.8155722121|H,-0.8988467455,-0.438481 0626,0.8155733248||Version=x86-Win32-G03RevB.04|State=1-A|HF=-151.5332 153|RMSD=4.913e-009|RMSF=4.193e-005|Dipole=0.0023521,-0.7010163,0.0000 016|DipoleDeriv=-0.1911267,-0.1431827,0.0228591,-0.1274211,-0.2987656, -0.1165501,0.0050453,-0.0029465,-0.2401099,-0.192947,0.1438929,0.02207 54,0.1281311,-0.2969437,0.1167014,0.0050248,0.0029809,-0.2401102,0.191 286,0.1128438,-0.0225363,0.1102218,0.2986056,0.020405,-0.0050797,0.013 2449,0.2401099,0.1927877,-0.1135539,-0.0223982,-0.1109318,0.2971037,-0 .0205563,-0.0049904,-0.0132792,0.2401102|Polar=9.9045433,0.0123621,6.2 176901,-2.6614836,-0.008905,13.3913621|PolarDeriv=-3.9500288,2.278507, -0.4784199,-1.1589917,-0.5780089,-0.8449592,1.6701763,-1.5817558,2.112 0928,-0.8276842,-2.1514097,0.584846,-0.1123557,-0.2727995,-0.1819303,- 0.2546786,0.8779787,-9.9004246,3.9081393,2.2909591,0.494821,1.1684635, -0.5846009,0.8410157,1.6752322,1.5940494,2.1366965,-0.8342865,2.141933 3,0.5905339,0.1160164,-0.2732446,0.1782654,0.2487822,0.87971,9.9004195 ,5.8227486,-2.2755108,0.6038987,-1.8327157,0.5783494,0.8819984,-1.6696 084,2.4331609,-2.1059785,0.8280265,-0.9416905,-0.5847365,-0.5202341,0. 2717845,-0.1479684,1.5893629,-0.8735226,-0.9811045,-5.7808591,-2.29395 54,-0.6202997,1.8232439,0.5842605,-0.8780549,-1.6758001,-2.4454545,-2. 1428108,0.8339442,0.9511669,-0.5906434,0.5165733,0.2742596,0.1516332,- 1.5834664,-0.8841661,0.9811095|HyperPolar=0.201174,-19.9847736,-0.1123 903,-6.4605074,-0.0445262,6.6394154,0.0445488,0.0083654,-2.4976239,0.0 000121|PG=C01 [X(H2O2)]|NImag=0||0.43288788,-0.22086962,0.14446666,-0. 06204520,-0.00481518,0.30877089,-0.06628194,0.00291561,0.02926652,0.42 991078,-0.00323760,-0.01825769,0.02110470,0.22278472,0.14744401,0.0294 0744,-0.02090907,-0.24428198,-0.06207683,0.00439992,0.30877040,-0.3706 6280,0.21363413,0.03933275,0.00412208,-0.00430241,-0.00655556,0.367489 17,0.21869907,-0.12771100,-0.01604524,-0.00539037,0.00143671,0.0002001 1,-0.21131370,0.12528023,-0.01167273,0.00757985,-0.03583235,0.04443119 ,-0.01784683,-0.02865625,-0.03397201,0.01305203,0.07098005,0.00405686, 0.00431988,-0.00655407,-0.36775092,-0.21524472,0.03922495,-0.00094844, -0.00199500,0.00121355,0.36464250,0.00540815,0.00150202,-0.00024429,-0 .22030997,-0.13062303,0.01630905,0.00198198,0.00099405,-0.00278505,0.2 1291984,0.12812696,0.04431049,0.01814441,-0.02865655,-0.01162088,-0.00 765779,-0.03583217,0.00119482,0.00279310,-0.00649146,-0.03388443,-0.01 327971,0.07098018||-0.00002159,-0.00000971,-0.00008570,0.00002165,-0.0 0000942,0.00008589,-0.00002588,0.00000948,0.00004314,0.00002583,0.0000 0965,-0.00004333|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:18:19 2010.