Entering Gaussian System, Link 0=g03 Input=h2so4.nbo.com Output=h2so4.nbo.log Initial command: /gaussian/g03/l1.exe /scratch/Gau-15121.inp -scrdir=/scratch/ Entering Link 1 = /gaussian/g03/l1.exe PID= 15122. 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. 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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.05, 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-Linux-G03RevB.05 8-Nov-2003 5-Oct-2008 ********************************************** %chk=../CHK/h2so4.chk ---------------------------------------------------------------------- # b3lyp/6-31g* pop=(full,nboread) gfprint freq guess=read symm=(loose) geom=check iop(2/17=2,2/18=1) ---------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/17=2,18=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------------------- InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) -------------------------------------- Redundant internal coordinates taken from checkpoint file: ../CHK/h2so4.chk Charge = 0 Multiplicity = 1 S,0,0.,0.,0.1658968429 O,0,-0.0052813617,1.2810374214,0.8373405041 O,0,0.0052813617,-1.2810374214,0.8373405041 O,0,-1.2609803682,0.0392124558,-0.863695078 H,0,-1.4692225892,-0.8810043662,-1.1163381517 O,0,1.2609803682,-0.0392124558,-0.863695078 H,0,1.4692225892,0.8810043662,-1.1163381517 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4463 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4463 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6284 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.6284 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9767 calculate D2E/DX2 analytically ! ! R6 R(6,7) 0.9767 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.6787 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.6266 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.5226 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5226 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 105.6266 calculate D2E/DX2 analytically ! ! A6 A(4,1,6) 101.5638 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 107.8158 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 107.8158 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -161.8727 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,5) -26.0818 calculate D2E/DX2 analytically ! ! D3 D(6,1,4,5) 84.9276 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) -26.0818 calculate D2E/DX2 analytically ! ! D5 D(3,1,6,7) -161.8727 calculate D2E/DX2 analytically ! ! D6 D(4,1,6,7) 84.9276 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.165897 2 8 0 -0.005281 1.281037 0.837341 3 8 0 0.005281 -1.281037 0.837341 4 8 0 -1.260980 0.039212 -0.863695 5 1 0 -1.469223 -0.881004 -1.116338 6 8 0 1.260980 -0.039212 -0.863695 7 1 0 1.469223 0.881004 -1.116338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446348 0.000000 3 O 1.446348 2.562097 0.000000 4 O 1.628394 2.452026 2.497999 0.000000 5 H 2.139839 3.261044 2.480131 0.976725 0.000000 6 O 1.628394 2.497999 2.452026 2.523180 2.868179 7 H 2.139839 2.480131 3.261044 2.868179 3.426242 6 7 6 O 0.000000 7 H 0.976725 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.165897 2 8 0 0.000000 1.281048 0.837341 3 8 0 0.000000 -1.281048 0.837341 4 8 0 -1.260808 0.044411 -0.863695 5 1 0 -1.472842 -0.874940 -1.116338 6 8 0 1.260808 -0.044411 -0.863695 7 1 0 1.472842 0.874940 -1.116338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8915228 4.8002904 4.6225597 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 0.313499599593 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 0.000000000000 0.000000000000 0.313499599593 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 0.000000000000 0.000000000000 0.313499599593 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 0.000000000000 0.000000000000 0.313499599593 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 0.000000000000 0.000000000000 0.313499599593 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 0.000000000000 2.420830466786 1.582344233551 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 7 SP 3 bf 21 - 24 0.000000000000 2.420830466786 1.582344233551 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 8 SP 1 bf 25 - 28 0.000000000000 2.420830466786 1.582344233551 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 0.000000000000 2.420830466786 1.582344233551 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 0.000000000000 -2.420830466786 1.582344233551 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 11 SP 3 bf 36 - 39 0.000000000000 -2.420830466786 1.582344233551 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 12 SP 1 bf 40 - 43 0.000000000000 -2.420830466786 1.582344233551 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 0.000000000000 -2.420830466786 1.582344233551 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 14 S 6 bf 50 - 50 -2.382581811024 0.083924155732 -1.632147160690 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 O4 Shell 15 SP 3 bf 51 - 54 -2.382581811024 0.083924155732 -1.632147160690 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 O4 Shell 16 SP 1 bf 55 - 58 -2.382581811024 0.083924155732 -1.632147160690 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 17 D 1 bf 59 - 64 -2.382581811024 0.083924155732 -1.632147160690 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 18 S 3 bf 65 - 65 -2.783268413291 -1.653396480416 -2.109573379634 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 19 S 1 bf 66 - 66 -2.783268413291 -1.653396480416 -2.109573379634 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 20 S 6 bf 67 - 67 2.382581811024 -0.083924155732 -1.632147160690 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 21 SP 3 bf 68 - 71 2.382581811024 -0.083924155732 -1.632147160690 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 22 SP 1 bf 72 - 75 2.382581811024 -0.083924155732 -1.632147160690 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 23 D 1 bf 76 - 81 2.382581811024 -0.083924155732 -1.632147160690 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 2.783268413291 1.653396480416 -2.109573379634 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 2.783268413291 1.653396480416 -2.109573379634 0.1612777588D+00 0.1000000000D+01 There are 43 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.9344685534 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 4.05D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 43 40 NBsUse= 83 1.00D-06 NBFU= 43 40 Initial guess read from the checkpoint file: ../CHK/h2so4.chk Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (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. SCF Done: E(RB+HF-LYP) = -700.203054428 A.U. after 1 cycles Convg = 0.4129D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 83 NOA= 25 NOB= 25 NVA= 58 NVB= 58 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 15 IRICut= 15 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 15 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 15 vectors were produced by pass 5. 8 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 101 with in-core refinement. Isotropic polarizability for W= 0.000000 28.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.18674 -19.23401 -19.23401 -19.18305 -19.18304 Alpha occ. eigenvalues -- -8.20544 -6.17115 -6.17035 -6.16870 -1.19856 Alpha occ. eigenvalues -- -1.08144 -1.06179 -1.04894 -0.70197 -0.62544 Alpha occ. eigenvalues -- -0.53935 -0.51777 -0.48802 -0.45236 -0.41597 Alpha occ. eigenvalues -- -0.38893 -0.38305 -0.34690 -0.34502 -0.33466 Alpha virt. eigenvalues -- 0.00278 0.04570 0.07705 0.07742 0.08494 Alpha virt. eigenvalues -- 0.14133 0.30850 0.32094 0.35971 0.39605 Alpha virt. eigenvalues -- 0.56729 0.58330 0.72346 0.75427 0.77219 Alpha virt. eigenvalues -- 0.78899 0.85755 0.86692 0.88035 0.93282 Alpha virt. eigenvalues -- 0.95738 0.97466 0.99199 1.03303 1.07805 Alpha virt. eigenvalues -- 1.10883 1.14261 1.16651 1.19353 1.33100 Alpha virt. eigenvalues -- 1.35094 1.41030 1.62161 1.66865 1.68030 Alpha virt. eigenvalues -- 1.69984 1.72052 1.74776 1.76910 1.76966 Alpha virt. eigenvalues -- 1.78465 1.80577 1.99262 2.05353 2.08273 Alpha virt. eigenvalues -- 2.12515 2.22289 2.27927 2.30816 2.46821 Alpha virt. eigenvalues -- 2.53308 2.76130 2.78982 3.60435 3.60721 Alpha virt. eigenvalues -- 3.84171 3.85978 3.98928 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (B)--O (A)--O (B)--O (A)--O EIGENVALUES -- -89.18674 -19.23401 -19.23401 -19.18305 -19.18304 1 1 S 1S 0.99613 0.00000 0.00001 0.00000 0.00002 2 2S 0.01485 0.00000 0.00001 0.00000 -0.00009 3 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 0.00000 0.00002 0.00000 5 2PZ -0.00004 0.00000 0.00007 0.00000 0.00002 6 3S -0.02419 0.00000 0.00006 0.00000 0.00106 7 3PX 0.00000 -0.00022 0.00000 0.00001 0.00000 8 3PY 0.00000 0.00002 0.00000 0.00030 0.00000 9 3PZ 0.00007 0.00000 -0.00023 0.00000 0.00008 10 4S 0.00161 0.00000 -0.00395 0.00000 -0.00396 11 4PX 0.00000 0.00101 0.00000 -0.00008 0.00000 12 4PY 0.00000 -0.00150 0.00000 -0.00293 0.00000 13 4PZ 0.00007 0.00000 0.00140 0.00000 -0.00077 14 5XX 0.00855 0.00000 0.00034 0.00000 -0.00027 15 5YY 0.00863 0.00000 -0.00004 0.00000 -0.00023 16 5ZZ 0.00858 0.00000 0.00027 0.00000 -0.00030 17 5XY -0.00001 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00031 0.00000 0.00001 0.00000 19 5YZ 0.00000 -0.00005 0.00000 0.00007 0.00000 20 2 O 1S 0.00001 0.00000 -0.00006 0.70198 0.70200 21 2S -0.00002 -0.00021 -0.00016 0.01820 0.01826 22 2PX 0.00000 0.00002 -0.00003 0.00001 0.00001 23 2PY 0.00012 0.00000 -0.00003 -0.00067 -0.00064 24 2PZ 0.00006 0.00001 0.00002 -0.00031 -0.00040 25 3S 0.00048 0.00125 0.00114 0.00880 0.00848 26 3PX 0.00000 -0.00013 0.00009 0.00001 0.00000 27 3PY -0.00029 -0.00010 -0.00019 -0.00011 -0.00050 28 3PZ -0.00016 -0.00016 -0.00033 -0.00040 -0.00007 29 4XX 0.00004 -0.00016 -0.00016 -0.00573 -0.00565 30 4YY -0.00017 -0.00016 -0.00009 -0.00572 -0.00561 31 4ZZ -0.00002 -0.00015 -0.00011 -0.00569 -0.00566 32 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 33 4XZ 0.00000 -0.00008 -0.00003 0.00000 0.00000 34 4YZ -0.00013 0.00000 0.00000 0.00000 0.00004 35 3 O 1S 0.00001 0.00000 -0.00006 -0.70198 0.70200 36 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4YY -0.00026 0.00457 78 4ZZ -0.00012 -0.00015 0.00111 79 4XY 0.00000 0.00000 0.00000 0.00189 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00096 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 7 H 1S -0.00103 0.01387 -0.00095 -0.00033 -0.00003 83 2S -0.00101 0.00511 -0.00062 -0.00004 -0.00001 81 82 83 81 4YZ 0.00175 82 7 H 1S 0.00040 0.18582 83 2S 0.00001 0.04478 0.03378 Gross orbital populations: 1 1 1 S 1S 1.99860 2 2S 1.98815 3 2PX 1.98822 4 2PY 1.98923 5 2PZ 1.98855 6 3S 1.31998 7 3PX 0.80250 8 3PY 0.87682 9 3PZ 0.82298 10 4S -0.07128 11 4PX 0.17086 12 4PY 0.10213 13 4PZ 0.17089 14 5XX 0.02999 15 5YY 0.11753 16 5ZZ 0.03457 17 5XY 0.11188 18 5XZ 0.14284 19 5YZ 0.14565 20 2 O 1S 1.99269 21 2S 0.93193 22 2PX 1.01518 23 2PY 0.86362 24 2PZ 0.97491 25 3S 0.98307 26 3PX 0.67087 27 3PY 0.42744 28 3PZ 0.59684 29 4XX -0.00926 30 4YY 0.01151 31 4ZZ -0.00247 32 4XY 0.00796 33 4XZ 0.00227 34 4YZ 0.00899 35 3 O 1S 1.99269 36 2S 0.93193 37 2PX 1.01518 38 2PY 0.86362 39 2PZ 0.97491 40 3S 0.98307 41 3PX 0.67087 42 3PY 0.42744 43 3PZ 0.59684 44 4XX -0.00926 45 4YY 0.01151 46 4ZZ -0.00247 47 4XY 0.00796 48 4XZ 0.00227 49 4YZ 0.00899 50 4 O 1S 1.99248 51 2S 0.92030 52 2PX 0.95359 53 2PY 0.94164 54 2PZ 1.01163 55 3S 0.94689 56 3PX 0.58541 57 3PY 0.57320 58 3PZ 0.64119 59 4XX 0.00778 60 4YY 0.02079 61 4ZZ 0.00128 62 4XY 0.00299 63 4XZ 0.00528 64 4YZ 0.00336 65 5 H 1S 0.45584 66 2S 0.09575 67 6 O 1S 1.99248 68 2S 0.92030 69 2PX 0.95359 70 2PY 0.94164 71 2PZ 1.01163 72 3S 0.94689 73 3PX 0.58541 74 3PY 0.57320 75 3PZ 0.64119 76 4XX 0.00778 77 4YY 0.02079 78 4ZZ 0.00128 79 4XY 0.00299 80 4XZ 0.00528 81 4YZ 0.00336 82 7 H 1S 0.45584 83 2S 0.09575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.400580 0.462730 0.462730 0.197417 0.004609 0.197417 2 O 0.462730 8.140122 -0.037782 -0.045509 0.001769 -0.049081 3 O 0.462730 -0.037782 8.140122 -0.049081 0.003300 -0.045509 4 O 0.197417 -0.045509 -0.049081 8.317129 0.232505 -0.044862 5 H 0.004609 0.001769 0.003300 0.232505 0.309166 0.000216 6 O 0.197417 -0.049081 -0.045509 -0.044862 0.000216 8.317129 7 H 0.004609 0.003300 0.001769 0.000216 0.000025 0.232505 7 1 S 0.004609 2 O 0.003300 3 O 0.001769 4 O 0.000216 5 H 0.000025 6 O 0.232505 7 H 0.309166 Mulliken atomic charges: 1 1 S 1.269908 2 O -0.475550 3 O -0.475550 4 O -0.607815 5 H 0.448410 6 O -0.607815 7 H 0.448410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.269908 2 O -0.475550 3 O -0.475550 4 O -0.159404 5 H 0.000000 6 O -0.159404 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 2.340800 2 O -0.720895 3 O -0.720895 4 O -0.764696 5 H 0.315192 6 O -0.764696 7 H 0.315192 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 2.340800 2 O -0.720895 3 O -0.720895 4 O -0.449504 5 H 0.000000 6 O -0.449504 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 375.1891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0309 Tot= 3.0309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9168 YY= -36.3109 ZZ= -34.4864 XY= 5.7171 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3212 YY= -2.0728 ZZ= -0.2483 XY= 5.7171 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.5463 XYY= 0.0000 XXY= 0.0000 XXZ= -4.4118 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.1886 XYZ= -6.7958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.1629 YYYY= -144.1122 ZZZZ= -130.2160 XXXY= 12.3152 XXXZ= 0.0000 YYYX= 3.3662 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.0078 XXZZ= -38.6435 YYZZ= -43.8559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.3525 N-N= 2.839344685534D+02 E-N=-2.223891127237D+03 KE= 6.960786651414D+02 Symmetry A KE= 4.698556481537D+02 Symmetry B KE= 2.262230169877D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.18674 120.98223 2 (B)--O -19.23401 29.02798 3 (A)--O -19.23401 29.02698 4 (B)--O -19.18305 29.02834 5 (A)--O -19.18304 29.02909 6 (A)--O -8.20544 18.53131 7 (B)--O -6.17115 17.52435 8 (A)--O -6.17035 17.52249 9 (B)--O -6.16870 17.51275 10 (A)--O -1.19856 2.58432 11 (B)--O -1.08144 2.71601 12 (A)--O -1.06179 2.84883 13 (B)--O -1.04894 2.93603 14 (A)--O -0.70197 2.66133 15 (B)--O -0.62544 2.09059 16 (A)--O -0.53935 2.65077 17 (B)--O -0.51777 2.42647 18 (A)--O -0.48802 2.26149 19 (B)--O -0.45236 2.56297 20 (A)--O -0.41597 2.19529 21 (B)--O -0.38893 2.31221 22 (A)--O -0.38305 2.24456 23 (A)--O -0.34690 2.38912 24 (B)--O -0.34502 2.52043 25 (B)--O -0.33466 2.45337 26 (A)--V 0.00278 2.74945 27 (B)--V 0.04570 2.03398 28 (A)--V 0.07705 2.83737 29 (B)--V 0.07742 2.75145 30 (A)--V 0.08494 3.07491 31 (B)--V 0.14133 2.54709 32 (A)--V 0.30850 2.03274 33 (B)--V 0.32094 1.88432 34 (A)--V 0.35971 1.82332 35 (B)--V 0.39605 2.58239 36 (A)--V 0.56729 2.66913 37 (A)--V 0.58330 2.90312 38 (B)--V 0.72346 2.62517 39 (A)--V 0.75427 2.99052 40 (B)--V 0.77219 2.79567 41 (A)--V 0.78899 2.63189 42 (A)--V 0.85755 2.97884 43 (A)--V 0.86692 2.87887 44 (B)--V 0.88035 3.08640 45 (B)--V 0.93282 3.31269 46 (A)--V 0.95738 3.15004 47 (B)--V 0.97466 3.51111 48 (B)--V 0.99199 3.29706 49 (A)--V 1.03303 3.29934 50 (B)--V 1.07805 3.20881 51 (A)--V 1.10883 3.44088 52 (B)--V 1.14261 3.84957 53 (B)--V 1.16651 4.00272 54 (A)--V 1.19353 3.93745 55 (A)--V 1.33100 2.77450 56 (B)--V 1.35094 2.66878 57 (B)--V 1.41030 2.61475 58 (A)--V 1.62161 2.73877 59 (A)--V 1.66865 2.83841 60 (B)--V 1.68030 2.88605 61 (A)--V 1.69984 2.89295 62 (B)--V 1.72052 2.95113 63 (B)--V 1.74776 3.04063 64 (A)--V 1.76910 2.90625 65 (B)--V 1.76966 2.85536 66 (A)--V 1.78465 2.88818 67 (B)--V 1.80577 3.04508 68 (A)--V 1.99262 3.34523 69 (B)--V 2.05353 3.49834 70 (B)--V 2.08273 3.57178 71 (A)--V 2.12515 3.51493 72 (A)--V 2.22289 3.71491 73 (B)--V 2.27927 3.72748 74 (A)--V 2.30816 4.55622 75 (A)--V 2.46821 4.26289 76 (B)--V 2.53308 4.59058 77 (A)--V 2.76130 4.82249 78 (B)--V 2.78982 5.13017 79 (A)--V 3.60435 10.03312 80 (B)--V 3.60721 10.09707 81 (B)--V 3.84171 10.59658 82 (A)--V 3.85978 11.27158 83 (A)--V 3.98928 12.18521 Total kinetic energy from orbitals= 6.960786651414D+02 Exact polarizability: 27.045 2.121 30.999 0.000 0.000 26.745 Approx polarizability: 37.987 1.193 54.016 0.000 0.000 40.038 *********************************** NBO 5.G *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************************************************************* (c) Copyright 1996-2004 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 5.G. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001); http://www.chem.wisc.edu/~nbo5 /NRT / : Natural Resonance Theory Analysis /NRTFDM / : Use full NAO density matrix for multi-ref NRT Analyzing the SCF density Job title: InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) Storage needed: 34897 in NPA, 27873 in NBO ( 6291456 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -87.52140 2 S 1 s Cor( 2s) 1.99955 -9.68725 3 S 1 s Val( 3s) 0.99137 -0.55409 4 S 1 s Ryd( 4s) 0.00191 0.91846 5 S 1 s Ryd( 5s) 0.00033 3.13659 6 S 1 px Cor( 2p) 1.99991 -6.16180 7 S 1 px Val( 3p) 0.77749 -0.21414 8 S 1 px Ryd( 4p) 0.00770 0.37180 9 S 1 py Cor( 2p) 1.99992 -6.15451 10 S 1 py Val( 3p) 0.68789 -0.11983 11 S 1 py Ryd( 4p) 0.01652 0.41932 12 S 1 pz Cor( 2p) 1.99992 -6.15988 13 S 1 pz Val( 3p) 0.75770 -0.19471 14 S 1 pz Ryd( 4p) 0.00982 0.38923 15 S 1 dxy Ryd( 3d) 0.03528 0.81629 16 S 1 dxz Ryd( 3d) 0.03815 0.90469 17 S 1 dyz Ryd( 3d) 0.03535 1.02227 18 S 1 dx2y2 Ryd( 3d) 0.03842 1.01735 19 S 1 dz2 Ryd( 3d) 0.03015 0.79070 20 O 2 s Cor( 1s) 1.99988 -18.99126 21 O 2 s Val( 2s) 1.83362 -0.99640 22 O 2 s Ryd( 3s) 0.00156 1.73293 23 O 2 s Ryd( 4s) 0.00003 3.60428 24 O 2 px Val( 2p) 1.77380 -0.31754 25 O 2 px Ryd( 3p) 0.00079 1.03193 26 O 2 py Val( 2p) 1.55511 -0.36859 27 O 2 py Ryd( 3p) 0.00065 1.05465 28 O 2 pz Val( 2p) 1.71641 -0.33090 29 O 2 pz Ryd( 3p) 0.00058 1.05711 30 O 2 dxy Ryd( 3d) 0.00475 1.90653 31 O 2 dxz Ryd( 3d) 0.00141 1.81085 32 O 2 dyz Ryd( 3d) 0.00614 2.14848 33 O 2 dx2y2 Ryd( 3d) 0.00459 2.08828 34 O 2 dz2 Ryd( 3d) 0.00375 1.88744 35 O 3 s Cor( 1s) 1.99988 -18.99126 36 O 3 s Val( 2s) 1.83362 -0.99640 37 O 3 s Ryd( 3s) 0.00156 1.73293 38 O 3 s Ryd( 4s) 0.00003 3.60428 39 O 3 px Val( 2p) 1.77380 -0.31754 40 O 3 px Ryd( 3p) 0.00079 1.03193 41 O 3 py Val( 2p) 1.55511 -0.36859 42 O 3 py Ryd( 3p) 0.00065 1.05465 43 O 3 pz Val( 2p) 1.71641 -0.33090 44 O 3 pz Ryd( 3p) 0.00058 1.05711 45 O 3 dxy Ryd( 3d) 0.00475 1.90653 46 O 3 dxz Ryd( 3d) 0.00141 1.81085 47 O 3 dyz Ryd( 3d) 0.00614 2.14848 48 O 3 dx2y2 Ryd( 3d) 0.00459 2.08828 49 O 3 dz2 Ryd( 3d) 0.00375 1.88744 50 O 4 s Cor( 1s) 1.99988 -19.08905 51 O 4 s Val( 2s) 1.78559 -0.99732 52 O 4 s Ryd( 3s) 0.00212 1.52980 53 O 4 s Ryd( 4s) 0.00003 3.60256 54 O 4 px Val( 2p) 1.67811 -0.39445 55 O 4 px Ryd( 3p) 0.00099 1.02686 56 O 4 py Val( 2p) 1.66839 -0.37930 57 O 4 py Ryd( 3p) 0.00111 1.11151 58 O 4 pz Val( 2p) 1.75740 -0.38772 59 O 4 pz Ryd( 3p) 0.00091 0.98647 60 O 4 dxy Ryd( 3d) 0.00209 1.77826 61 O 4 dxz Ryd( 3d) 0.00215 2.10487 62 O 4 dyz Ryd( 3d) 0.00187 1.78137 63 O 4 dx2y2 Ryd( 3d) 0.00394 2.11872 64 O 4 dz2 Ryd( 3d) 0.00208 1.86854 65 H 5 s Val( 1s) 0.47593 0.08732 66 H 5 s Ryd( 2s) 0.00065 0.62460 67 O 6 s Cor( 1s) 1.99988 -19.08905 68 O 6 s Val( 2s) 1.78559 -0.99732 69 O 6 s Ryd( 3s) 0.00212 1.52980 70 O 6 s Ryd( 4s) 0.00003 3.60256 71 O 6 px Val( 2p) 1.67811 -0.39445 72 O 6 px Ryd( 3p) 0.00099 1.02686 73 O 6 py Val( 2p) 1.66839 -0.37930 74 O 6 py Ryd( 3p) 0.00111 1.11151 75 O 6 pz Val( 2p) 1.75740 -0.38772 76 O 6 pz Ryd( 3p) 0.00091 0.98647 77 O 6 dxy Ryd( 3d) 0.00209 1.77826 78 O 6 dxz Ryd( 3d) 0.00215 2.10487 79 O 6 dyz Ryd( 3d) 0.00187 1.78137 80 O 6 dx2y2 Ryd( 3d) 0.00394 2.11872 81 O 6 dz2 Ryd( 3d) 0.00208 1.86854 82 H 7 s Val( 1s) 0.47593 0.08732 83 H 7 s Ryd( 2s) 0.00065 0.62460 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 2.57261 9.99930 3.21446 0.21363 13.42739 O 2 -0.90307 1.99988 6.87893 0.02425 8.90307 O 3 -0.90307 1.99988 6.87893 0.02425 8.90307 O 4 -0.90665 1.99988 6.88949 0.01729 8.90665 H 5 0.52342 0.00000 0.47593 0.00065 0.47658 O 6 -0.90665 1.99988 6.88949 0.01729 8.90665 H 7 0.52342 0.00000 0.47593 0.00065 0.47658 ==================================================================== * Total * 0.00000 17.99882 31.70316 0.29802 50.00000 Natural Population -------------------------------------------------------- Core 17.99882 ( 99.9935% of 18) Valence 31.70316 ( 99.0724% of 32) Natural Minimal Basis 49.70198 ( 99.4040% of 50) Natural Rydberg Basis 0.29802 ( 0.5960% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 0.99)3p( 2.22)3d( 0.18)4p( 0.03) O 2 [core]2s( 1.83)2p( 5.05)3d( 0.02) O 3 [core]2s( 1.83)2p( 5.05)3d( 0.02) O 4 [core]2s( 1.79)2p( 5.10)3d( 0.01) H 5 1s( 0.48) O 6 [core]2s( 1.79)2p( 5.10)3d( 0.01) H 7 1s( 0.48) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 48.43373 1.56627 9 9 0 7 4 7 0.75 2(2) 1.90 48.44383 1.55617 9 8 0 8 4 6 0.75 3(3) 1.90 48.68799 1.31201 9 9 0 7 4 7 0.15 4(4) 1.90 46.54718 3.45282 9 10 0 6 8 8 0.10 5(5) 1.90 46.54718 3.45282 9 10 0 6 8 8 0.10 6(6) 1.90 46.54718 3.45282 9 10 0 6 8 8 0.10 7(7) 1.90 46.54718 3.45282 9 10 0 6 8 8 0.10 8(8) 1.90 46.54718 3.45282 9 10 0 6 8 8 0.10 9(9) 1.90 46.54718 3.45282 9 10 0 6 8 8 0.10 10(1) 1.80 48.68799 1.31201 9 9 0 7 1 7 0.15 11(2) 1.80 46.54718 3.45282 9 10 0 6 6 8 0.10 12(3) 1.80 46.54718 3.45282 9 10 0 6 6 8 0.10 13(4) 1.80 46.54718 3.45282 9 10 0 6 6 8 0.10 14(5) 1.80 46.54718 3.45282 9 10 0 6 6 8 0.10 15(6) 1.80 46.54718 3.45282 9 10 0 6 6 8 0.10 16(7) 1.80 46.54718 3.45282 9 10 0 6 6 8 0.10 17(8) 1.80 46.54718 3.45282 9 10 0 6 6 8 0.10 18(9) 1.80 46.54718 3.45282 9 10 0 6 6 8 0.10 19(1) 1.70 48.77726 1.22274 9 6 0 10 0 4 0.36 20(2) 1.70 48.77726 1.22274 9 6 0 10 0 4 0.36 21(1) 1.60 48.77726 1.22274 9 6 0 10 0 4 0.36 22(2) 1.60 48.77726 1.22274 9 6 0 10 0 4 0.36 23(1) 1.50 47.72025 2.27975 9 4 0 12 0 6 0.71 24(2) 1.50 47.52904 2.47096 9 4 0 12 0 6 0.75 25(3) 1.50 47.72025 2.27975 9 4 0 12 0 6 0.71 26(1) 1.70 48.77726 1.22274 9 6 0 10 0 4 0.36 ----------------------------------------------------------------------------- Strongly delocalized structure accepted -------------------------------------------------------- Core 17.99882 ( 99.993% of 18) Valence Lewis 30.77844 ( 96.183% of 32) ================== ============================ Total Lewis 48.77726 ( 97.555% of 50) ----------------------------------------------------- Valence non-Lewis 0.93301 ( 1.866% of 50) Rydberg non-Lewis 0.28972 ( 0.579% of 50) ================== ============================ Total non-Lewis 1.22274 ( 2.445% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.97829) BD ( 1) S 1- O 2 ( 34.00%) 0.5831* S 1 s( 29.83%)p 2.29( 68.44%)d 0.06( 1.73%) 0.0000 -0.0001 0.5459 0.0178 -0.0005 0.0001 -0.0116 0.0049 0.0000 0.6991 -0.0537 0.0001 0.4373 -0.0367 -0.0021 0.0026 0.0903 -0.0905 -0.0301 ( 66.00%) 0.8124* O 2 s( 23.33%)p 3.26( 76.12%)d 0.02( 0.55%) 0.0000 0.4826 0.0210 -0.0007 -0.0008 0.0001 -0.7718 -0.0173 -0.4064 -0.0080 -0.0003 -0.0005 0.0535 -0.0496 -0.0121 2. (1.97829) BD ( 1) S 1- O 3 ( 34.00%) 0.5831* S 1 s( 29.83%)p 2.29( 68.44%)d 0.06( 1.73%) 0.0000 -0.0001 0.5459 0.0178 -0.0005 -0.0001 0.0116 -0.0049 0.0000 -0.6991 0.0537 0.0001 0.4373 -0.0367 -0.0021 -0.0026 -0.0903 -0.0905 -0.0301 ( 66.00%) 0.8124* O 3 s( 23.33%)p 3.26( 76.12%)d 0.02( 0.55%) 0.0000 0.4826 0.0210 -0.0007 0.0008 -0.0001 0.7718 0.0173 -0.4064 -0.0080 -0.0003 0.0005 -0.0535 -0.0496 -0.0121 3. (1.97576) BD ( 1) S 1- O 4 ( 29.75%) 0.5455* S 1 s( 20.20%)p 3.82( 77.21%)d 0.13( 2.59%) 0.0000 0.0000 0.4490 -0.0198 -0.0015 -0.0001 -0.6921 0.0453 0.0000 -0.0157 -0.0229 0.0000 -0.5378 0.0318 0.0069 0.1343 0.0130 0.0828 0.0284 ( 70.25%) 0.8381* O 4 s( 19.22%)p 4.19( 80.58%)d 0.01( 0.20%) 0.0000 0.4384 -0.0027 -0.0001 0.7058 0.0023 -0.0702 0.0087 0.5501 0.0036 -0.0168 0.0359 -0.0120 0.0181 -0.0018 4. (1.97576) BD ( 1) S 1- O 6 ( 29.75%) 0.5455* S 1 s( 20.20%)p 3.82( 77.21%)d 0.13( 2.59%) 0.0000 0.0000 0.4490 -0.0198 -0.0015 0.0001 0.6921 -0.0453 0.0000 0.0157 0.0229 0.0000 -0.5378 0.0318 0.0069 -0.1343 -0.0130 0.0828 0.0284 ( 70.25%) 0.8381* O 6 s( 19.22%)p 4.19( 80.58%)d 0.01( 0.20%) 0.0000 0.4384 -0.0027 -0.0001 -0.7058 -0.0023 0.0702 -0.0087 0.5501 0.0036 -0.0168 -0.0359 0.0120 0.0181 -0.0018 5. (1.98690) BD ( 1) O 4- H 5 ( 76.33%) 0.8737* O 4 s( 24.05%)p 3.15( 75.70%)d 0.01( 0.25%) 0.0001 -0.4902 -0.0162 -0.0027 0.1961 0.0177 0.8122 0.0111 0.2411 0.0154 0.0017 -0.0037 -0.0083 0.0422 0.0248 ( 23.67%) 0.4865* H 5 s(100.00%) -1.0000 0.0024 6. (1.98690) BD ( 1) O 6- H 7 ( 76.33%) 0.8737* O 6 s( 24.05%)p 3.15( 75.70%)d 0.01( 0.25%) -0.0001 0.4902 0.0162 0.0027 0.1961 0.0177 0.8122 0.0111 -0.2411 -0.0154 -0.0017 -0.0037 -0.0083 -0.0422 -0.0248 ( 23.67%) 0.4865* H 7 s(100.00%) 1.0000 -0.0024 7. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99955) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99991) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99992) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99992) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99988) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99988) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99988) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.97939) LP ( 1) O 2 s( 76.64%)p 0.30( 23.34%)d 0.00( 0.02%) -0.0002 0.8754 -0.0062 0.0004 0.0050 -0.0013 0.4203 0.0041 0.2382 0.0028 0.0003 -0.0004 -0.0113 0.0093 0.0015 17. (1.78325) LP ( 2) O 2 s( 0.01%)p99.99( 99.64%)d25.43( 0.34%) -0.0001 0.0116 0.0010 -0.0007 0.2689 -0.0027 0.4533 -0.0033 -0.8477 0.0069 -0.0131 -0.0085 0.0299 0.0222 0.0426 18. (1.77974) LP ( 3) O 2 s( 0.01%)p 1.00( 99.65%)d 0.00( 0.34%) 0.0000 0.0074 0.0018 0.0002 -0.9613 0.0072 0.1297 -0.0007 -0.2355 0.0014 0.0499 0.0262 0.0087 0.0051 0.0126 19. (1.97939) LP ( 1) O 3 s( 76.64%)p 0.30( 23.34%)d 0.00( 0.02%) -0.0002 0.8754 -0.0062 0.0004 -0.0050 0.0013 -0.4203 -0.0041 0.2382 0.0028 0.0003 0.0004 0.0113 0.0093 0.0015 20. (1.78325) LP ( 2) O 3 s( 0.01%)p99.99( 99.64%)d25.43( 0.34%) -0.0001 0.0116 0.0010 -0.0007 -0.2689 0.0027 -0.4533 0.0033 -0.8477 0.0069 -0.0131 0.0085 -0.0299 0.0222 0.0426 21. (1.77974) LP ( 3) O 3 s( 0.01%)p 1.00( 99.65%)d 0.00( 0.34%) 0.0000 0.0074 0.0018 0.0002 0.9613 -0.0072 -0.1297 0.0007 -0.2355 0.0014 0.0499 -0.0262 -0.0087 0.0051 0.0126 22. (1.97632) LP ( 1) O 4 s( 56.60%)p 0.77( 43.31%)d 0.00( 0.09%) 0.0000 0.7523 -0.0034 -0.0015 -0.2587 0.0002 0.5733 -0.0045 -0.1938 0.0006 0.0222 0.0003 0.0152 0.0108 0.0076 23. (1.92959) LP ( 2) O 4 s( 0.09%)p99.99( 99.76%)d 1.75( 0.15%) 0.0000 0.0296 -0.0001 0.0004 -0.6279 0.0060 -0.0605 0.0012 0.7743 -0.0069 0.0157 0.0086 -0.0217 -0.0160 0.0221 24. (1.97632) LP ( 1) O 6 s( 56.60%)p 0.77( 43.31%)d 0.00( 0.09%) 0.0000 0.7523 -0.0034 -0.0015 0.2587 -0.0002 -0.5733 0.0045 -0.1938 0.0006 0.0222 -0.0003 -0.0152 0.0108 0.0076 25. (1.92959) LP ( 2) O 6 s( 0.09%)p99.99( 99.76%)d 1.75( 0.15%) 0.0000 0.0296 -0.0001 0.0004 0.6279 -0.0060 0.0605 -0.0012 0.7743 -0.0069 0.0157 -0.0086 0.0217 -0.0160 0.0221 26. (0.08053) RY*( 1) S 1 s( 1.57%)p10.49( 16.51%)d52.08( 81.92%) 0.0000 0.0000 -0.0277 0.1223 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1942 -0.3569 -0.0592 0.0000 0.0000 -0.7879 -0.4416 27. (0.07684) RY*( 2) S 1 s( 0.00%)p 1.00( 20.10%)d 3.98( 79.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2032 0.3744 0.0000 -0.0352 -0.1352 0.0000 0.0000 0.0000 0.0000 0.8771 0.1722 0.0000 0.0000 28. (0.04818) RY*( 3) S 1 s( 0.00%)p 1.00( 23.22%)d 3.31( 76.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0631 0.0000 -0.1437 -0.4555 0.0000 0.0000 0.0000 0.0000 -0.2133 0.8499 0.0000 0.0000 29. (0.03525) RY*( 4) S 1 s( 0.18%)p 0.00( 0.00%)d99.99( 99.82%) 0.0000 0.0000 0.0053 0.0414 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 -0.9956 0.0000 0.0000 0.0403 0.0729 30. (0.02202) RY*( 5) S 1 s( 0.11%)p36.55( 4.19%)d99.99( 95.70%) 0.0000 0.0000 -0.0059 -0.0064 0.0327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0313 -0.2022 0.0483 0.0000 0.0000 -0.4039 0.8897 31. (0.00787) RY*( 6) S 1 s( 0.00%)p 1.00( 76.26%)d 0.31( 23.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 -0.1081 0.0000 0.0049 0.8665 0.0000 0.0000 0.0000 0.0000 0.0881 0.4792 0.0000 0.0000 32. (0.00295) RY*( 7) S 1 s( 18.39%)p 3.48( 63.95%)d 0.96( 17.66%) 0.0000 0.0000 0.0006 0.4037 0.1447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 -0.7997 0.0327 0.0000 0.0000 0.4189 0.0043 33. (0.00085) RY*( 8) S 1 s( 0.00%)p 1.00( 85.69%)d 0.17( 14.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9165 0.0000 -0.0009 0.1289 0.0000 0.0000 0.0000 0.0000 -0.3759 0.0424 0.0000 0.0000 34. (0.00040) RY*( 9) S 1 s( 93.15%)p 0.07( 6.13%)d 0.01( 0.72%) 0.0000 0.0000 -0.0001 0.7417 -0.6176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0121 0.2474 0.0403 0.0000 0.0000 -0.0328 0.0667 35. (0.00015) RY*(10) S 1 s( 86.53%)p 0.15( 12.64%)d 0.01( 0.83%) 0.0000 0.0000 0.0026 0.5185 0.7723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.3554 0.0115 0.0000 0.0000 -0.0890 0.0147 36. (0.00118) RY*( 1) O 2 s( 93.29%)p 0.06( 5.81%)d 0.01( 0.90%) 0.0000 -0.0051 0.9654 0.0286 0.0023 0.2134 0.0223 -0.0994 0.0078 -0.0458 -0.0141 -0.0053 -0.0589 -0.0650 -0.0332 37. (0.00071) RY*( 2) O 2 s( 3.52%)p26.54( 93.34%)d 0.89( 3.14%) 0.0000 -0.0001 0.1871 -0.0132 -0.0083 -0.8960 0.0009 0.0841 -0.0035 -0.3514 0.0425 -0.1466 -0.0854 0.0269 0.0061 38. (0.00043) RY*( 3) O 2 s( 0.95%)p99.99( 96.10%)d 3.09( 2.95%) 0.0000 -0.0032 0.0796 -0.0564 -0.0042 -0.3419 0.0022 -0.4114 0.0094 0.8214 0.0124 -0.0645 0.1087 0.0457 -0.1062 39. (0.00020) RY*( 4) O 2 s( 2.34%)p20.49( 47.99%)d21.21( 49.67%) 0.0000 0.0189 0.0719 0.1337 -0.0025 0.0048 -0.0517 0.5968 -0.0341 0.3462 -0.0114 -0.0435 -0.5363 0.4550 0.0001 40. (0.00005) RY*( 5) O 2 s( 5.77%)p 0.68( 3.91%)d15.64( 90.32%) 41. (0.00006) RY*( 6) O 2 s( 1.94%)p 5.57( 10.78%)d45.08( 87.28%) 42. (0.00004) RY*( 7) O 2 s( 21.14%)p 0.08( 1.60%)d 3.65( 77.26%) 43. (0.00002) RY*( 8) O 2 s( 1.90%)p20.09( 38.15%)d31.57( 59.95%) 44. (0.00001) RY*( 9) O 2 s( 1.03%)p 0.67( 0.68%)d95.68( 98.29%) 45. (0.00001) RY*(10) O 2 s( 68.13%)p 0.04( 2.89%)d 0.43( 28.99%) 46. (0.00118) RY*( 1) O 3 s( 93.29%)p 0.06( 5.81%)d 0.01( 0.90%) 0.0000 -0.0051 0.9654 0.0286 -0.0023 -0.2134 -0.0223 0.0994 0.0078 -0.0458 -0.0141 0.0053 0.0589 -0.0650 -0.0332 47. (0.00071) RY*( 2) O 3 s( 3.52%)p26.54( 93.34%)d 0.89( 3.14%) 0.0000 -0.0001 0.1871 -0.0132 0.0083 0.8960 -0.0009 -0.0841 -0.0035 -0.3514 0.0425 0.1466 0.0854 0.0269 0.0061 48. (0.00043) RY*( 3) O 3 s( 0.95%)p99.99( 96.10%)d 3.09( 2.95%) 0.0000 -0.0032 0.0796 -0.0564 0.0042 0.3419 -0.0022 0.4114 0.0094 0.8214 0.0124 0.0645 -0.1087 0.0457 -0.1062 49. (0.00020) RY*( 4) O 3 s( 2.34%)p20.49( 47.99%)d21.21( 49.67%) 0.0000 0.0189 0.0719 0.1337 0.0025 -0.0048 0.0517 -0.5968 -0.0341 0.3462 -0.0114 0.0435 0.5363 0.4550 0.0001 50. (0.00005) RY*( 5) O 3 s( 5.77%)p 0.68( 3.91%)d15.64( 90.32%) 51. (0.00006) RY*( 6) O 3 s( 1.94%)p 5.57( 10.78%)d45.08( 87.28%) 52. (0.00004) RY*( 7) O 3 s( 21.14%)p 0.08( 1.60%)d 3.65( 77.26%) 53. (0.00002) RY*( 8) O 3 s( 1.90%)p20.09( 38.15%)d31.57( 59.95%) 54. (0.00001) RY*( 9) O 3 s( 1.03%)p 0.67( 0.68%)d95.68( 98.29%) 55. (0.00001) RY*(10) O 3 s( 68.13%)p 0.04( 2.89%)d 0.43( 28.99%) 56. (0.00207) RY*( 1) O 4 s( 79.95%)p 0.22( 17.79%)d 0.03( 2.27%) 0.0000 -0.0018 0.8932 -0.0405 0.0053 0.3567 0.0072 0.0974 0.0019 0.2026 0.0967 0.0166 0.0682 -0.0916 -0.0035 57. (0.00098) RY*( 2) O 4 s( 0.54%)p99.99( 78.81%)d37.97( 20.65%) 0.0000 -0.0127 0.0691 0.0223 0.0168 -0.0545 0.0063 -0.8834 0.0195 -0.0638 0.2692 0.0434 0.3552 -0.0685 -0.0356 58. (0.00052) RY*( 3) O 4 s( 0.46%)p99.99( 94.30%)d11.45( 5.25%) 0.0000 -0.0036 -0.0249 0.0628 0.0085 0.5041 0.0103 0.0184 -0.0107 -0.8296 -0.0083 0.1576 -0.0647 -0.1511 0.0238 59. (0.00014) RY*( 4) O 4 s( 0.10%)p99.99( 29.10%)d99.99( 70.80%) 0.0000 -0.0116 -0.0030 0.0292 0.0204 -0.2805 -0.0047 0.4173 0.0129 -0.1940 0.7463 -0.0315 0.3781 -0.0527 -0.0659 60. (0.00010) RY*( 5) O 4 s( 0.56%)p 4.05( 2.27%)d99.99( 97.17%) 0.0000 0.0039 0.0723 0.0192 -0.0092 0.0433 0.0024 -0.0759 0.0167 -0.1212 0.0979 -0.3615 -0.2513 0.3972 -0.7813 61. (0.00007) RY*( 6) O 4 s( 13.05%)p 4.43( 57.84%)d 2.23( 29.11%) 62. (0.00003) RY*( 7) O 4 s( 1.78%)p 2.59( 4.61%)d52.64( 93.61%) 63. (0.00004) RY*( 8) O 4 s( 1.66%)p 3.52( 5.85%)d55.68( 92.49%) 64. (0.00001) RY*( 9) O 4 s( 4.68%)p 1.96( 9.16%)d18.40( 86.16%) 65. (0.00001) RY*(10) O 4 s( 97.26%)p 0.01( 0.94%)d 0.02( 1.80%) 66. (0.00065) RY*( 1) H 5 s(100.00%) 0.0024 1.0000 67. (0.00207) RY*( 1) O 6 s( 79.95%)p 0.22( 17.79%)d 0.03( 2.27%) 0.0000 -0.0018 0.8932 -0.0405 -0.0053 -0.3567 -0.0072 -0.0974 0.0019 0.2026 0.0967 -0.0166 -0.0682 -0.0916 -0.0035 68. (0.00098) RY*( 2) O 6 s( 0.54%)p99.99( 78.81%)d37.97( 20.65%) 0.0000 -0.0127 0.0691 0.0223 -0.0168 0.0545 -0.0063 0.8834 0.0195 -0.0638 0.2692 -0.0434 -0.3552 -0.0685 -0.0356 69. (0.00052) RY*( 3) O 6 s( 0.46%)p99.99( 94.30%)d11.45( 5.25%) 0.0000 -0.0036 -0.0249 0.0628 -0.0085 -0.5041 -0.0103 -0.0184 -0.0107 -0.8296 -0.0083 -0.1576 0.0647 -0.1511 0.0238 70. (0.00014) RY*( 4) O 6 s( 0.10%)p99.99( 29.10%)d99.99( 70.80%) 0.0000 -0.0116 -0.0030 0.0292 -0.0204 0.2805 0.0047 -0.4173 0.0129 -0.1940 0.7463 0.0315 -0.3781 -0.0527 -0.0659 71. (0.00010) RY*( 5) O 6 s( 0.56%)p 4.05( 2.27%)d99.99( 97.17%) 0.0000 0.0039 0.0723 0.0192 0.0092 -0.0433 -0.0024 0.0759 0.0167 -0.1212 0.0979 0.3615 0.2513 0.3972 -0.7813 72. (0.00007) RY*( 6) O 6 s( 13.05%)p 4.43( 57.84%)d 2.23( 29.11%) 73. (0.00003) RY*( 7) O 6 s( 1.78%)p 2.59( 4.61%)d52.64( 93.61%) 74. (0.00004) RY*( 8) O 6 s( 1.66%)p 3.52( 5.85%)d55.68( 92.49%) 75. (0.00001) RY*( 9) O 6 s( 4.68%)p 1.96( 9.16%)d18.40( 86.16%) 76. (0.00001) RY*(10) O 6 s( 97.26%)p 0.01( 0.94%)d 0.02( 1.80%) 77. (0.00065) RY*( 1) H 7 s(100.00%) 0.0024 1.0000 78. (0.15433) BD*( 1) S 1- O 2 ( 66.00%) 0.8124* S 1 s( 29.83%)p 2.29( 68.44%)d 0.06( 1.73%) 0.0000 -0.0001 0.5459 0.0178 -0.0005 0.0001 -0.0116 0.0049 0.0000 0.6991 -0.0537 0.0001 0.4373 -0.0367 -0.0021 0.0026 0.0903 -0.0905 -0.0301 ( 34.00%) -0.5831* O 2 s( 23.33%)p 3.26( 76.12%)d 0.02( 0.55%) 0.0000 0.4826 0.0210 -0.0007 -0.0008 0.0001 -0.7718 -0.0173 -0.4064 -0.0080 -0.0003 -0.0005 0.0535 -0.0496 -0.0121 79. (0.15433) BD*( 1) S 1- O 3 ( 66.00%) 0.8124* S 1 s( 29.83%)p 2.29( 68.44%)d 0.06( 1.73%) 0.0000 -0.0001 0.5459 0.0178 -0.0005 -0.0001 0.0116 -0.0049 0.0000 -0.6991 0.0537 0.0001 0.4373 -0.0367 -0.0021 -0.0026 -0.0903 -0.0905 -0.0301 ( 34.00%) -0.5831* O 3 s( 23.33%)p 3.26( 76.12%)d 0.02( 0.55%) 0.0000 0.4826 0.0210 -0.0007 0.0008 -0.0001 0.7718 0.0173 -0.4064 -0.0080 -0.0003 0.0005 -0.0535 -0.0496 -0.0121 80. (0.30481) BD*( 1) S 1- O 4 ( 70.25%) 0.8381* S 1 s( 20.20%)p 3.82( 77.21%)d 0.13( 2.59%) 0.0000 0.0000 0.4490 -0.0198 -0.0015 -0.0001 -0.6921 0.0453 0.0000 -0.0157 -0.0229 0.0000 -0.5378 0.0318 0.0069 0.1343 0.0130 0.0828 0.0284 ( 29.75%) -0.5455* O 4 s( 19.22%)p 4.19( 80.58%)d 0.01( 0.20%) 0.0000 0.4384 -0.0027 -0.0001 0.7058 0.0023 -0.0702 0.0087 0.5501 0.0036 -0.0168 0.0359 -0.0120 0.0181 -0.0018 81. (0.30481) BD*( 1) S 1- O 6 ( 70.25%) 0.8381* S 1 s( 20.20%)p 3.82( 77.21%)d 0.13( 2.59%) 0.0000 0.0000 0.4490 -0.0198 -0.0015 0.0001 0.6921 -0.0453 0.0000 0.0157 0.0229 0.0000 -0.5378 0.0318 0.0069 -0.1343 -0.0130 0.0828 0.0284 ( 29.75%) -0.5455* O 6 s( 19.22%)p 4.19( 80.58%)d 0.01( 0.20%) 0.0000 0.4384 -0.0027 -0.0001 -0.7058 -0.0023 0.0702 -0.0087 0.5501 0.0036 -0.0168 -0.0359 0.0120 0.0181 -0.0018 82. (0.00737) BD*( 1) O 4- H 5 ( 23.67%) 0.4865* O 4 s( 24.05%)p 3.15( 75.70%)d 0.01( 0.25%) -0.0001 0.4902 0.0162 0.0027 -0.1961 -0.0177 -0.8122 -0.0111 -0.2411 -0.0154 -0.0017 0.0037 0.0083 -0.0422 -0.0248 ( 76.33%) -0.8737* H 5 s(100.00%) 1.0000 -0.0024 83. (0.00737) BD*( 1) O 6- H 7 ( 23.67%) 0.4865* O 6 s( 24.05%)p 3.15( 75.70%)d 0.01( 0.25%) 0.0001 -0.4902 -0.0162 -0.0027 -0.1961 -0.0177 -0.8122 -0.0111 0.2411 0.0154 0.0017 0.0037 0.0083 0.0422 0.0248 ( 76.33%) -0.8737* H 7 s(100.00%) -1.0000 0.0024 NHO DIRECTIONALITY AND BOND BENDING (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 1. BD ( 1) S 1- O 2 62.3 90.0 58.7 90.5 3.7 -- -- -- 2. BD ( 1) S 1- O 3 62.3 270.0 58.7 270.5 3.7 -- -- -- 3. BD ( 1) S 1- O 4 129.2 178.0 128.4 183.4 4.3 52.1 354.9 2.8 4. BD ( 1) S 1- O 6 129.2 358.0 128.4 0.0 1.8 52.1 174.9 2.8 5. BD ( 1) O 4- H 5 105.0 257.0 106.7 255.6 2.1 -- -- -- 6. BD ( 1) O 6- H 7 105.0 77.0 106.7 75.6 2.1 -- -- -- 17. LP ( 2) O 2 -- -- 148.5 59.0 -- -- -- -- 18. LP ( 3) O 2 -- -- 76.6 -8.1 -- -- -- -- 20. LP ( 2) O 3 -- -- 32.3 59.8 -- -- -- -- 21. LP ( 3) O 3 -- -- 103.9 -7.3 -- -- -- -- 22. LP ( 1) O 4 -- -- 107.2 114.4 -- -- -- -- 23. LP ( 2) O 4 -- -- 140.7 5.2 -- -- -- -- 24. LP ( 1) O 6 -- -- 72.8 114.5 -- -- -- -- 25. LP ( 2) O 6 -- -- 140.7 185.2 -- -- -- -- 78. BD*( 1) S 1- O 2 62.3 90.0 58.7 90.5 3.7 -- -- -- 79. BD*( 1) S 1- O 3 62.3 270.0 58.7 270.5 3.7 -- -- -- 80. BD*( 1) S 1- O 4 129.2 178.0 128.4 183.4 4.3 52.1 354.9 2.8 81. BD*( 1) S 1- O 6 129.2 358.0 128.4 0.0 1.8 52.1 174.9 2.8 NBOs in the AO basis: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) 0.0211 0.0211 0.0128 0.0128 0.0027 -0.0027 1.0262 -0.1433 2. S 1 (s) -0.0726 -0.0726 -0.0486 -0.0486 -0.0101 0.0101 -0.1331 1.0534 3. S 1 (px) 0.0033 -0.0033 0.1100 -0.1100 0.0145 0.0145 0.0000 0.0000 4. S 1 (py) -0.1276 0.1276 -0.0008 0.0008 0.0166 0.0166 0.0000 0.0000 5. S 1 (pz) -0.0802 -0.0802 0.0854 0.0854 0.0137 -0.0137 0.0000 0.0000 6. S 1 (s) 0.3214 0.3214 0.1763 0.1763 0.0465 -0.0465 -0.0314 -0.0545 7. S 1 (px) -0.0117 0.0117 -0.3572 0.3572 -0.0402 -0.0402 0.0000 0.0000 8. S 1 (py) 0.4211 -0.4211 0.0084 -0.0084 -0.0607 -0.0607 0.0000 0.0000 9. S 1 (pz) 0.2640 0.2640 -0.2795 -0.2795 -0.0405 0.0405 0.0000 0.0031 10. S 1 (s) -0.0103 -0.0103 -0.0007 -0.0007 -0.0350 0.0350 0.0024 0.0248 11. S 1 (px) -0.0009 0.0009 0.0378 -0.0378 -0.0101 -0.0101 0.0000 0.0000 12. S 1 (py) -0.0535 0.0535 -0.0237 0.0237 0.0441 0.0441 0.0000 0.0000 13. S 1 (pz) -0.0131 -0.0131 0.0368 0.0368 -0.0035 0.0035 0.0004 -0.0073 14. S 1 (d1) -0.0608 -0.0608 0.0329 0.0329 -0.0105 0.0105 0.0105 -0.0027 15. S 1 (d4) 0.0555 0.0555 -0.0750 -0.0750 -0.0023 0.0023 0.0105 -0.0021 16. S 1 (d6) -0.0347 -0.0347 0.0105 0.0105 -0.0084 0.0084 0.0105 -0.0029 17. S 1 (d2) -0.0008 -0.0008 0.0023 0.0023 -0.0072 0.0072 0.0000 -0.0005 18. S 1 (d3) 0.0019 -0.0019 0.0882 -0.0882 -0.0080 -0.0080 0.0000 0.0000 19. S 1 (d5) 0.0697 -0.0697 0.0078 -0.0078 -0.0052 -0.0052 0.0000 0.0000 20. O 2 (s) -0.0397 0.0027 0.0011 0.0019 0.0003 0.0028 -0.0002 0.0044 21. O 2 (s) 0.2052 -0.0005 0.0006 -0.0034 0.0102 0.0085 0.0003 -0.0066 22. O 2 (px) 0.0002 -0.0006 0.0211 -0.0211 0.0145 -0.0017 0.0000 0.0000 23. O 2 (py) -0.3628 0.0128 -0.0003 -0.0035 -0.0064 -0.0008 -0.0005 0.0216 24. O 2 (pz) -0.1941 -0.0131 0.0140 0.0144 0.0059 -0.0033 -0.0003 0.0108 25. O 2 (s) 0.0822 -0.0170 0.0077 -0.0002 -0.0203 -0.0498 0.0012 -0.0209 26. O 2 (px) -0.0004 0.0004 -0.0006 -0.0009 0.0013 -0.0013 0.0000 0.0001 27. O 2 (py) -0.1508 -0.0031 -0.0016 -0.0088 -0.0108 -0.0018 -0.0007 0.0248 28. O 2 (pz) -0.0825 -0.0011 -0.0067 -0.0054 0.0006 0.0093 -0.0004 0.0140 29. O 2 (d1) -0.0074 0.0000 -0.0042 -0.0048 0.0029 0.0066 -0.0001 0.0015 30. O 2 (d4) 0.0201 0.0089 0.0031 0.0064 0.0050 0.0089 -0.0001 0.0011 31. O 2 (d6) 0.0014 -0.0010 0.0009 0.0009 0.0030 0.0054 -0.0001 0.0012 32. O 2 (d2) -0.0003 -0.0001 0.0024 -0.0023 0.0006 0.0009 0.0000 0.0000 33. O 2 (d3) -0.0004 -0.0001 0.0008 -0.0007 0.0014 -0.0006 0.0000 0.0000 34. O 2 (d5) 0.0176 0.0023 0.0073 0.0095 0.0016 0.0000 0.0000 -0.0005 35. O 3 (s) 0.0027 -0.0397 0.0019 0.0011 -0.0028 -0.0003 -0.0002 0.0044 36. O 3 (s) -0.0005 0.2052 -0.0034 0.0006 -0.0085 -0.0102 0.0003 -0.0066 37. O 3 (px) 0.0006 -0.0002 0.0211 -0.0211 -0.0017 0.0145 0.0000 0.0000 38. O 3 (py) -0.0128 0.3628 0.0035 0.0003 -0.0008 -0.0064 0.0005 -0.0216 39. O 3 (pz) -0.0131 -0.1941 0.0144 0.0140 0.0033 -0.0059 -0.0003 0.0108 40. O 3 (s) -0.0170 0.0822 -0.0002 0.0077 0.0498 0.0203 0.0012 -0.0209 41. O 3 (px) -0.0004 0.0004 0.0009 0.0006 -0.0013 0.0013 0.0000 -0.0001 42. O 3 (py) 0.0031 0.1508 0.0088 0.0016 -0.0018 -0.0108 0.0007 -0.0248 43. O 3 (pz) -0.0011 -0.0825 -0.0054 -0.0067 -0.0093 -0.0006 -0.0004 0.0140 44. O 3 (d1) 0.0000 -0.0074 -0.0048 -0.0042 -0.0066 -0.0029 -0.0001 0.0015 45. O 3 (d4) 0.0089 0.0201 0.0064 0.0031 -0.0089 -0.0050 -0.0001 0.0011 46. O 3 (d6) -0.0010 0.0014 0.0009 0.0009 -0.0054 -0.0030 -0.0001 0.0012 47. O 3 (d2) -0.0001 -0.0003 -0.0023 0.0024 -0.0009 -0.0006 0.0000 0.0000 48. O 3 (d3) 0.0001 0.0004 0.0007 -0.0008 -0.0006 0.0014 0.0000 0.0000 49. O 3 (d5) -0.0023 -0.0176 -0.0095 -0.0073 0.0000 0.0016 0.0000 0.0005 50. O 4 (s) 0.0006 0.0009 -0.0436 0.0008 0.0537 0.0007 -0.0001 0.0019 51. O 4 (s) -0.0026 -0.0032 0.1825 -0.0054 -0.2303 0.0016 0.0001 0.0001 52. O 4 (px) -0.0066 -0.0016 0.3536 -0.0218 0.1036 0.0025 0.0003 -0.0100 53. O 4 (py) -0.0213 0.0153 -0.0358 -0.0028 0.4427 0.0048 0.0000 -0.0003 54. O 4 (pz) -0.0176 -0.0117 0.2741 0.0099 0.1293 -0.0039 0.0003 -0.0086 55. O 4 (s) 0.0074 -0.0028 0.1656 0.0053 -0.1334 -0.0152 0.0011 -0.0151 56. O 4 (px) -0.0001 0.0072 0.2072 0.0055 0.0540 -0.0026 0.0007 -0.0170 57. O 4 (py) 0.0035 -0.0050 -0.0322 -0.0047 0.2537 -0.0139 0.0001 -0.0030 58. O 4 (pz) -0.0003 0.0058 0.1572 -0.0014 0.0702 -0.0016 0.0005 -0.0128 59. O 4 (d1) 0.0017 0.0019 0.0130 0.0026 0.0075 0.0003 -0.0001 0.0006 60. O 4 (d4) -0.0030 -0.0007 -0.0036 -0.0027 -0.0458 0.0021 -0.0001 0.0015 61. O 4 (d6) 0.0009 0.0009 0.0022 -0.0013 0.0068 0.0021 -0.0001 0.0010 62. O 4 (d2) 0.0003 -0.0008 -0.0144 -0.0001 0.0023 -0.0012 0.0000 0.0001 63. O 4 (d3) 0.0043 0.0046 0.0175 0.0036 0.0008 0.0001 0.0000 -0.0005 64. O 4 (d5) 0.0007 -0.0010 -0.0108 0.0000 -0.0050 -0.0010 0.0000 0.0001 65. H 5 (s) -0.0049 -0.0096 -0.0162 -0.0065 -0.2978 -0.0049 0.0000 -0.0026 66. H 5 (s) -0.0125 0.0131 -0.0218 0.0002 -0.0866 0.0036 0.0003 -0.0075 67. O 6 (s) 0.0009 0.0006 0.0008 -0.0436 -0.0007 -0.0537 -0.0001 0.0019 68. O 6 (s) -0.0032 -0.0026 -0.0054 0.1825 -0.0016 0.2303 0.0001 0.0001 69. O 6 (px) 0.0016 0.0066 0.0218 -0.3536 0.0025 0.1036 -0.0003 0.0100 70. O 6 (py) -0.0153 0.0213 0.0028 0.0358 0.0048 0.4427 0.0000 0.0003 71. O 6 (pz) -0.0117 -0.0176 0.0099 0.2741 0.0039 -0.1293 0.0003 -0.0086 72. O 6 (s) -0.0028 0.0074 0.0053 0.1656 0.0152 0.1334 0.0011 -0.0151 73. O 6 (px) -0.0072 0.0001 -0.0055 -0.2072 -0.0026 0.0540 -0.0007 0.0170 74. O 6 (py) 0.0050 -0.0035 0.0047 0.0322 -0.0139 0.2537 -0.0001 0.0030 75. O 6 (pz) 0.0058 -0.0003 -0.0014 0.1572 0.0016 -0.0702 0.0005 -0.0128 76. O 6 (d1) 0.0019 0.0017 0.0026 0.0130 -0.0003 -0.0075 -0.0001 0.0006 77. O 6 (d4) -0.0007 -0.0030 -0.0027 -0.0036 -0.0021 0.0458 -0.0001 0.0015 78. O 6 (d6) 0.0009 0.0009 -0.0013 0.0022 -0.0021 -0.0068 -0.0001 0.0010 79. O 6 (d2) -0.0008 0.0003 -0.0001 -0.0144 0.0012 -0.0023 0.0000 0.0001 80. O 6 (d3) -0.0046 -0.0043 -0.0036 -0.0175 0.0001 0.0008 0.0000 0.0005 81. O 6 (d5) 0.0010 -0.0007 0.0000 0.0108 -0.0010 -0.0050 0.0000 -0.0001 82. H 7 (s) -0.0096 -0.0049 -0.0065 -0.0162 0.0049 0.2978 0.0000 -0.0026 83. H 7 (s) 0.0131 -0.0125 0.0002 -0.0218 -0.0036 0.0866 0.0003 -0.0075 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) 0.0000 0.0000 0.0001 -0.0002 -0.0002 0.0000 0.0000 -0.0050 2. S 1 (s) 0.0000 0.0000 0.0002 0.0014 0.0014 0.0004 0.0004 0.0195 3. S 1 (px) 0.9997 0.0001 0.0000 0.0000 0.0000 -0.0021 0.0021 0.0000 4. S 1 (py) 0.0001 0.9990 0.0000 0.0037 -0.0037 0.0001 -0.0001 0.0435 5. S 1 (pz) 0.0000 0.0000 0.9996 0.0018 0.0018 -0.0018 -0.0018 0.0224 6. S 1 (s) 0.0000 0.0000 0.0039 0.0025 0.0025 0.0046 0.0046 -0.0355 7. S 1 (px) 0.0057 -0.0004 0.0000 0.0001 -0.0001 0.0047 -0.0047 -0.0001 8. S 1 (py) -0.0005 0.0116 0.0000 -0.0086 0.0086 -0.0002 0.0002 -0.1453 9. S 1 (pz) 0.0000 0.0000 0.0069 -0.0039 -0.0039 0.0040 0.0040 -0.0742 10. S 1 (s) 0.0000 0.0000 -0.0024 -0.0047 -0.0047 -0.0059 -0.0059 -0.0563 11. S 1 (px) -0.0031 0.0003 0.0000 -0.0001 0.0001 0.0054 -0.0054 -0.0017 12. S 1 (py) 0.0003 0.0036 0.0000 -0.0092 0.0092 -0.0007 0.0007 -0.1063 13. S 1 (pz) 0.0000 0.0000 -0.0014 -0.0031 -0.0031 0.0056 0.0056 -0.0490 14. S 1 (d1) 0.0000 0.0000 -0.0003 -0.0007 -0.0007 -0.0018 -0.0018 -0.0194 15. S 1 (d4) 0.0000 0.0000 -0.0006 -0.0020 -0.0020 -0.0011 -0.0011 -0.0177 16. S 1 (d6) 0.0000 0.0000 -0.0003 -0.0011 -0.0011 -0.0014 -0.0014 -0.0198 17. S 1 (d2) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 18. S 1 (d3) -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0008 0.0008 0.0002 19. S 1 (d5) 0.0000 -0.0004 0.0000 -0.0008 0.0008 -0.0001 0.0001 0.0014 20. O 2 (s) 0.0000 0.0036 0.0018 1.0107 0.0002 -0.0001 -0.0001 -0.1294 21. O 2 (s) 0.0000 -0.0085 -0.0041 -0.0263 -0.0013 -0.0003 -0.0005 0.4887 22. O 2 (px) -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0011 0.0022 23. O 2 (py) 0.0000 0.0122 0.0086 -0.0009 -0.0002 0.0002 0.0003 0.2489 24. O 2 (pz) 0.0000 0.0090 0.0004 -0.0006 0.0013 -0.0008 -0.0007 0.1428 25. O 2 (s) -0.0002 -0.0140 -0.0056 -0.0372 -0.0020 0.0014 0.0006 0.6315 26. O 2 (px) -0.0058 -0.0001 0.0000 0.0000 0.0000 -0.0018 0.0018 0.0043 27. O 2 (py) 0.0000 0.0120 0.0094 -0.0037 -0.0009 0.0002 0.0004 0.1374 28. O 2 (pz) 0.0000 0.0100 -0.0013 -0.0023 0.0021 -0.0018 -0.0016 0.0785 29. O 2 (d1) 0.0000 0.0001 -0.0001 -0.0090 0.0000 -0.0002 -0.0002 -0.0051 30. O 2 (d4) 0.0000 0.0008 0.0002 -0.0079 0.0002 -0.0003 -0.0002 -0.0140 31. O 2 (d6) 0.0000 0.0002 0.0001 -0.0087 -0.0001 -0.0001 0.0000 -0.0089 32. O 2 (d2) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0002 33. O 2 (d3) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 34. O 2 (d5) 0.0000 0.0004 0.0003 0.0007 0.0000 0.0001 0.0001 -0.0069 35. O 3 (s) 0.0000 -0.0036 0.0018 0.0002 1.0107 -0.0001 -0.0001 0.0023 36. O 3 (s) 0.0000 0.0085 -0.0041 -0.0013 -0.0263 -0.0005 -0.0003 -0.0173 37. O 3 (px) -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0011 0.0000 38. O 3 (py) 0.0000 0.0122 -0.0086 0.0002 0.0009 -0.0003 -0.0002 0.0034 39. O 3 (pz) 0.0000 -0.0090 0.0004 0.0013 -0.0006 -0.0007 -0.0008 0.0194 40. O 3 (s) 0.0002 0.0140 -0.0056 -0.0020 -0.0372 0.0006 0.0014 -0.0159 41. O 3 (px) -0.0058 -0.0001 0.0000 0.0000 0.0000 -0.0018 0.0018 0.0004 42. O 3 (py) 0.0000 0.0120 -0.0094 0.0009 0.0037 -0.0004 -0.0002 0.0056 43. O 3 (pz) 0.0000 -0.0100 -0.0013 0.0021 -0.0023 -0.0016 -0.0018 0.0219 44. O 3 (d1) 0.0000 -0.0001 -0.0001 0.0000 -0.0090 -0.0002 -0.0002 -0.0004 45. O 3 (d4) 0.0000 -0.0008 0.0002 0.0002 -0.0079 -0.0002 -0.0003 0.0005 46. O 3 (d6) 0.0000 -0.0002 0.0001 -0.0001 -0.0087 0.0000 -0.0001 -0.0018 47. O 3 (d2) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 48. O 3 (d3) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. O 3 (d5) 0.0000 0.0004 -0.0003 0.0000 -0.0007 -0.0001 -0.0001 0.0001 50. O 4 (s) -0.0016 0.0001 -0.0013 -0.0001 0.0000 1.0084 -0.0001 -0.0003 51. O 4 (s) 0.0030 0.0000 0.0023 -0.0004 -0.0005 -0.0187 -0.0003 -0.0019 52. O 4 (px) 0.0063 -0.0004 0.0068 -0.0001 -0.0002 -0.0001 0.0008 -0.0037 53. O 4 (py) 0.0002 -0.0026 0.0002 0.0013 -0.0012 -0.0016 -0.0001 0.0116 54. O 4 (pz) 0.0068 -0.0003 0.0035 0.0006 0.0004 -0.0002 -0.0007 0.0037 55. O 4 (s) 0.0057 -0.0007 0.0056 0.0015 0.0006 -0.0276 0.0016 0.0052 56. O 4 (px) 0.0061 -0.0002 0.0086 0.0001 0.0001 0.0023 0.0020 -0.0037 57. O 4 (py) 0.0007 -0.0045 0.0008 0.0022 -0.0021 -0.0029 0.0002 0.0111 58. O 4 (pz) 0.0082 -0.0001 0.0031 0.0010 0.0010 0.0014 -0.0009 0.0027 59. O 4 (d1) -0.0002 0.0000 -0.0001 -0.0002 -0.0001 -0.0090 -0.0001 -0.0001 60. O 4 (d4) -0.0001 0.0001 -0.0001 -0.0002 -0.0001 -0.0090 -0.0002 -0.0010 61. O 4 (d6) -0.0001 0.0001 -0.0002 -0.0001 -0.0001 -0.0091 -0.0003 -0.0005 62. O 4 (d2) 0.0000 -0.0001 0.0000 0.0001 -0.0001 0.0001 0.0000 0.0002 63. O 4 (d3) -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0005 0.0000 0.0001 64. O 4 (d5) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0004 65. H 5 (s) 0.0015 -0.0007 0.0013 0.0001 0.0000 -0.0057 0.0001 -0.0070 66. H 5 (s) 0.0020 0.0009 0.0021 -0.0004 0.0008 -0.0047 0.0007 -0.0058 67. O 6 (s) 0.0016 -0.0001 -0.0013 0.0000 -0.0001 -0.0001 1.0084 0.0002 68. O 6 (s) -0.0030 0.0000 0.0023 -0.0005 -0.0004 -0.0003 -0.0187 -0.0036 69. O 6 (px) 0.0063 -0.0004 -0.0068 0.0002 0.0001 -0.0008 0.0001 0.0050 70. O 6 (py) 0.0002 -0.0026 -0.0002 0.0012 -0.0013 0.0001 0.0016 0.0158 71. O 6 (pz) -0.0068 0.0003 0.0035 0.0004 0.0006 -0.0007 -0.0002 0.0029 72. O 6 (s) -0.0057 0.0007 0.0056 0.0006 0.0015 0.0016 -0.0276 0.0011 73. O 6 (px) 0.0061 -0.0002 -0.0086 -0.0001 -0.0001 -0.0020 -0.0023 0.0043 74. O 6 (py) 0.0007 -0.0045 -0.0008 0.0021 -0.0022 -0.0002 0.0029 0.0155 75. O 6 (pz) -0.0082 0.0001 0.0031 0.0010 0.0010 -0.0009 0.0014 0.0037 76. O 6 (d1) 0.0002 0.0000 -0.0001 -0.0001 -0.0002 -0.0001 -0.0090 0.0002 77. O 6 (d4) 0.0001 -0.0001 -0.0001 -0.0001 -0.0002 -0.0002 -0.0090 -0.0012 78. O 6 (d6) 0.0001 -0.0001 -0.0002 -0.0001 -0.0001 -0.0003 -0.0091 0.0000 79. O 6 (d2) 0.0000 0.0001 0.0000 -0.0001 0.0001 0.0000 0.0001 -0.0004 80. O 6 (d3) -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0005 -0.0002 81. O 6 (d5) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0002 82. H 7 (s) -0.0015 0.0007 0.0013 0.0000 0.0001 0.0001 -0.0057 -0.0037 83. H 7 (s) -0.0020 -0.0009 0.0021 0.0008 -0.0004 0.0007 -0.0047 -0.0021 AO 17 18 19 20 21 22 23 24 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) -0.0002 -0.0001 -0.0050 -0.0002 -0.0001 -0.0038 -0.0001 -0.0038 2. S 1 (s) 0.0004 0.0004 0.0195 0.0004 0.0004 0.0154 0.0006 0.0154 3. S 1 (px) 0.0080 -0.0289 0.0000 -0.0080 0.0289 -0.0250 -0.0161 0.0250 4. S 1 (py) 0.0145 0.0041 -0.0435 -0.0145 -0.0041 0.0159 -0.0015 -0.0159 5. S 1 (pz) -0.0258 -0.0072 0.0224 -0.0258 -0.0072 -0.0199 0.0170 -0.0199 6. S 1 (s) -0.0098 -0.0053 -0.0355 -0.0098 -0.0053 -0.0408 0.0054 -0.0408 7. S 1 (px) -0.0308 0.1111 0.0001 0.0308 -0.1111 0.0795 0.0572 -0.0795 8. S 1 (py) -0.0553 -0.0150 0.1453 0.0553 0.0150 -0.0569 0.0053 0.0569 9. S 1 (pz) 0.1004 0.0283 -0.0742 0.1004 0.0283 0.0632 -0.0608 0.0632 10. S 1 (s) 0.0179 0.0099 -0.0563 0.0179 0.0099 -0.0052 -0.0137 -0.0052 11. S 1 (px) -0.0019 0.0080 0.0017 0.0019 -0.0080 0.0389 0.0014 -0.0389 12. S 1 (py) -0.0021 0.0013 0.1063 0.0021 -0.0013 -0.0057 -0.0026 0.0057 13. S 1 (pz) 0.0027 0.0004 -0.0490 0.0027 0.0004 0.0274 0.0022 0.0274 14. S 1 (d1) 0.0060 0.0027 -0.0194 0.0060 0.0027 -0.0053 -0.0023 -0.0053 15. S 1 (d4) 0.0000 0.0014 -0.0177 0.0000 0.0014 -0.0027 -0.0036 -0.0027 16. S 1 (d6) 0.0076 0.0033 -0.0198 0.0076 0.0033 -0.0046 -0.0054 -0.0046 17. S 1 (d2) -0.0018 0.0048 0.0000 -0.0018 0.0048 -0.0001 0.0002 -0.0001 18. S 1 (d3) -0.0012 0.0041 -0.0002 0.0012 -0.0041 -0.0023 0.0005 0.0023 19. S 1 (d5) 0.0050 0.0012 -0.0014 -0.0050 -0.0012 0.0000 0.0003 0.0000 20. O 2 (s) -0.0017 -0.0008 0.0023 0.0011 0.0003 0.0003 -0.0003 0.0006 21. O 2 (s) 0.0102 0.0082 -0.0173 -0.0245 -0.0069 0.0064 0.0036 -0.0120 22. O 2 (px) 0.1818 -0.6509 0.0000 -0.0040 0.0142 -0.0035 -0.0015 0.0159 23. O 2 (py) 0.3071 0.0881 -0.0034 0.0088 0.0024 0.0000 -0.0051 0.0076 24. O 2 (pz) -0.5747 -0.1606 0.0194 0.0033 0.0010 -0.0059 0.0069 -0.0061 25. O 2 (s) -0.0025 -0.0065 -0.0159 0.0149 0.0039 -0.0085 0.0023 0.0015 26. O 2 (px) 0.1344 -0.4764 -0.0004 0.0008 -0.0025 -0.0031 0.0047 0.0110 27. O 2 (py) 0.2263 0.0658 -0.0056 0.0040 0.0018 -0.0016 -0.0017 0.0093 28. O 2 (pz) -0.4184 -0.1149 0.0219 0.0089 0.0023 -0.0021 -0.0039 -0.0044 29. O 2 (d1) -0.0013 -0.0004 -0.0004 -0.0051 -0.0014 0.0019 0.0004 -0.0016 30. O 2 (d4) -0.0398 -0.0096 0.0005 -0.0057 -0.0017 0.0026 -0.0005 -0.0024 31. O 2 (d6) 0.0420 0.0135 -0.0018 -0.0059 -0.0015 0.0019 0.0010 -0.0020 32. O 2 (d2) -0.0128 0.0489 0.0000 -0.0006 0.0019 0.0003 -0.0006 0.0006 33. O 2 (d3) -0.0084 0.0259 0.0000 -0.0003 0.0009 0.0004 0.0001 0.0009 34. O 2 (d5) 0.0285 0.0081 -0.0001 0.0001 0.0000 0.0002 0.0014 -0.0011 35. O 3 (s) 0.0011 0.0003 -0.1294 -0.0017 -0.0008 0.0006 0.0001 0.0003 36. O 3 (s) -0.0245 -0.0069 0.4887 0.0102 0.0082 -0.0120 0.0072 0.0064 37. O 3 (px) 0.0040 -0.0142 -0.0022 -0.1818 0.6509 -0.0159 -0.0015 0.0035 38. O 3 (py) -0.0088 -0.0024 -0.2489 -0.3071 -0.0881 -0.0076 0.0064 0.0000 39. O 3 (pz) 0.0033 0.0010 0.1428 -0.5747 -0.1606 -0.0061 0.0064 -0.0059 40. O 3 (s) 0.0149 0.0039 0.6315 -0.0025 -0.0065 0.0015 -0.0063 -0.0085 41. O 3 (px) -0.0008 0.0025 -0.0043 -0.1344 0.4764 -0.0110 0.0057 0.0031 42. O 3 (py) -0.0040 -0.0018 -0.1374 -0.2263 -0.0658 -0.0093 0.0013 0.0016 43. O 3 (pz) 0.0089 0.0023 0.0785 -0.4184 -0.1149 -0.0044 -0.0020 -0.0021 44. O 3 (d1) -0.0051 -0.0014 -0.0051 -0.0013 -0.0004 -0.0016 0.0021 0.0019 45. O 3 (d4) -0.0057 -0.0017 -0.0140 -0.0398 -0.0096 -0.0024 0.0015 0.0026 46. O 3 (d6) -0.0059 -0.0015 -0.0089 0.0420 0.0135 -0.0020 0.0026 0.0019 47. O 3 (d2) -0.0006 0.0019 0.0002 -0.0128 0.0489 0.0006 0.0006 0.0003 48. O 3 (d3) 0.0003 -0.0009 0.0004 0.0084 -0.0259 -0.0009 0.0001 -0.0004 49. O 3 (d5) -0.0001 0.0000 0.0069 -0.0285 -0.0081 0.0011 -0.0012 -0.0002 50. O 4 (s) 0.0002 -0.0002 0.0002 -0.0007 0.0008 -0.1202 -0.0049 0.0003 51. O 4 (s) 0.0075 0.0153 -0.0036 0.0158 -0.0109 0.4226 0.0173 0.0004 52. O 4 (px) 0.0078 0.0047 -0.0050 0.0095 -0.0001 -0.1575 -0.4157 0.0063 53. O 4 (py) -0.0001 -0.0111 -0.0158 0.0031 -0.0088 0.3631 -0.0409 -0.0044 54. O 4 (pz) -0.0066 0.0020 0.0029 -0.0040 -0.0062 -0.1181 0.5149 -0.0072 55. O 4 (s) -0.0126 -0.0149 0.0011 -0.0134 0.0038 0.5056 0.0225 -0.0051 56. O 4 (px) -0.0043 0.0032 -0.0043 -0.0023 -0.0059 -0.1086 -0.3094 -0.0001 57. O 4 (py) -0.0069 -0.0098 -0.0155 0.0030 -0.0007 0.2526 -0.0316 0.0015 58. O 4 (pz) 0.0016 -0.0042 0.0037 -0.0012 0.0031 -0.0828 0.3855 -0.0059 59. O 4 (d1) 0.0005 0.0031 0.0002 0.0017 -0.0020 0.0032 -0.0232 0.0000 60. O 4 (d4) 0.0023 0.0030 -0.0012 0.0034 -0.0023 -0.0142 0.0032 0.0007 61. O 4 (d6) 0.0030 0.0028 0.0000 0.0036 -0.0005 0.0048 0.0212 0.0011 62. O 4 (d2) -0.0002 0.0005 -0.0004 0.0002 0.0005 0.0225 0.0159 0.0004 63. O 4 (d3) 0.0004 0.0005 0.0002 0.0004 -0.0003 0.0027 0.0085 -0.0001 64. O 4 (d5) -0.0001 0.0010 0.0002 -0.0001 0.0006 0.0159 -0.0216 0.0003 65. H 5 (s) -0.0011 0.0033 -0.0037 -0.0057 0.0046 -0.0677 -0.0041 0.0004 66. H 5 (s) -0.0019 -0.0058 -0.0021 -0.0100 0.0009 -0.0512 -0.0021 -0.0046 67. O 6 (s) -0.0007 0.0008 -0.0003 0.0002 -0.0002 0.0003 -0.0002 -0.1202 68. O 6 (s) 0.0158 -0.0109 -0.0019 0.0075 0.0153 0.0004 -0.0100 0.4226 69. O 6 (px) -0.0095 0.0001 0.0037 -0.0078 -0.0047 -0.0063 -0.0059 0.1575 70. O 6 (py) -0.0031 0.0088 -0.0116 0.0001 0.0111 0.0044 0.0008 -0.3631 71. O 6 (pz) -0.0040 -0.0062 0.0037 -0.0066 0.0020 -0.0072 -0.0129 -0.1181 72. O 6 (s) -0.0134 0.0038 0.0052 -0.0126 -0.0149 -0.0051 0.0121 0.5056 73. O 6 (px) 0.0023 0.0059 0.0037 0.0043 -0.0032 0.0001 -0.0077 0.1086 74. O 6 (py) -0.0030 0.0007 -0.0111 0.0069 0.0098 -0.0015 -0.0032 -0.2526 75. O 6 (pz) -0.0012 0.0031 0.0027 0.0016 -0.0042 -0.0059 -0.0055 -0.0828 76. O 6 (d1) 0.0017 -0.0020 -0.0001 0.0005 0.0031 0.0000 -0.0026 0.0032 77. O 6 (d4) 0.0034 -0.0023 -0.0010 0.0023 0.0030 0.0007 -0.0020 -0.0142 78. O 6 (d6) 0.0036 -0.0005 -0.0005 0.0030 0.0028 0.0011 -0.0016 0.0048 79. O 6 (d2) 0.0002 0.0005 0.0002 -0.0002 0.0005 0.0004 -0.0003 0.0225 80. O 6 (d3) -0.0004 0.0003 -0.0001 -0.0004 -0.0005 0.0001 0.0000 -0.0027 81. O 6 (d5) 0.0001 -0.0006 0.0004 0.0001 -0.0010 -0.0003 0.0004 -0.0159 82. H 7 (s) -0.0057 0.0046 -0.0070 -0.0011 0.0033 0.0004 0.0006 -0.0677 83. H 7 (s) -0.0100 0.0009 -0.0058 -0.0019 -0.0058 -0.0046 0.0074 -0.0512 AO 25 26 27 28 29 30 31 32 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) -0.0001 0.0167 0.0000 0.0000 0.0023 0.0041 0.0000 0.0550 2. S 1 (s) 0.0006 -0.0184 0.0000 0.0000 -0.0025 -0.0199 0.0000 -0.1904 3. S 1 (px) 0.0161 0.0000 0.0485 -0.0200 0.0000 0.0000 -0.0145 0.0000 4. S 1 (py) 0.0015 0.0000 -0.0330 -0.1211 0.0000 0.0000 0.1369 0.0000 5. S 1 (pz) 0.0170 -0.0654 0.0000 0.0000 0.0044 -0.0489 0.0000 -0.1315 6. S 1 (s) 0.0054 0.5064 0.0000 0.0000 0.0652 0.1300 0.0000 1.9829 7. S 1 (px) -0.0572 0.0000 -0.3445 0.1059 0.0000 0.0000 0.0700 0.0000 8. S 1 (py) -0.0053 0.0000 0.1996 0.7598 0.0000 0.0000 -0.6875 0.0000 9. S 1 (pz) -0.0608 0.4587 0.0000 0.0000 -0.0249 0.2666 0.0000 0.6141 10. S 1 (s) -0.0137 -0.2925 0.0000 0.0000 -0.1616 0.2372 0.0000 -0.8756 11. S 1 (px) -0.0014 0.0000 0.5972 -0.0865 0.0000 0.0000 -0.1709 0.0000 12. S 1 (py) 0.0026 0.0000 -0.2873 -0.9333 0.0000 0.0000 2.1218 0.0000 13. S 1 (pz) 0.0022 -0.5801 0.0000 0.0000 -0.0189 -0.3960 0.0000 -1.7005 14. S 1 (d1) -0.0023 -0.6644 0.0000 0.0000 0.0035 -0.9150 0.0000 -0.2549 15. S 1 (d4) -0.0036 1.1358 0.0000 0.0000 -0.1005 -0.1328 0.0000 -1.1729 16. S 1 (d6) -0.0054 -0.5840 0.0000 0.0000 0.0772 0.9048 0.0000 -0.6651 17. S 1 (d2) 0.0002 -0.0629 0.0000 0.0000 -1.1137 0.0527 0.0000 0.0345 18. S 1 (d3) -0.0005 0.0000 1.0393 -0.2557 0.0000 0.0000 0.0974 0.0000 19. S 1 (d5) -0.0003 0.0000 0.2197 1.0886 0.0000 0.0000 0.5566 0.0000 20. O 2 (s) 0.0001 0.0142 -0.0014 0.0063 -0.0072 0.0081 0.0701 -0.0546 21. O 2 (s) 0.0072 -0.0571 -0.0003 -0.0312 0.0033 0.0145 -0.2048 0.1814 22. O 2 (px) 0.0015 0.0037 -0.0747 0.0118 0.0624 -0.0030 0.0084 -0.0019 23. O 2 (py) -0.0064 0.1009 0.0418 0.1860 -0.0069 0.0358 0.0067 -0.0899 24. O 2 (pz) 0.0064 0.1450 0.0073 0.0371 -0.0073 0.0006 0.0304 0.0202 25. O 2 (s) -0.0063 -0.0916 0.0382 0.0186 0.0926 -0.1195 -0.8497 0.5194 26. O 2 (px) -0.0057 0.0103 -0.1670 0.0303 0.1603 -0.0059 0.0222 -0.0037 27. O 2 (py) -0.0013 0.1303 0.0794 0.3496 -0.0247 0.1023 -0.0301 -0.1876 28. O 2 (pz) -0.0020 0.2957 -0.0020 0.0136 -0.0266 0.0123 0.1046 0.1455 29. O 2 (d1) 0.0021 0.0489 0.0052 0.0358 -0.0132 0.0409 0.0610 -0.0476 30. O 2 (d4) 0.0015 -0.0514 -0.0368 -0.1528 -0.0113 -0.0369 0.0577 -0.0069 31. O 2 (d6) 0.0026 -0.0425 0.0051 0.0395 -0.0066 0.0414 0.0837 -0.0172 32. O 2 (d2) 0.0006 -0.0042 0.0363 -0.0090 -0.0726 0.0035 0.0045 0.0023 33. O 2 (d3) -0.0001 -0.0030 0.0033 -0.0008 -0.0473 0.0021 -0.0003 0.0014 34. O 2 (d5) 0.0012 -0.1210 -0.0174 -0.0747 0.0086 0.0161 0.0163 0.0340 35. O 3 (s) -0.0003 0.0142 0.0014 -0.0063 -0.0072 0.0081 -0.0701 -0.0546 36. O 3 (s) 0.0036 -0.0571 0.0003 0.0312 0.0033 0.0145 0.2048 0.1814 37. O 3 (px) 0.0015 -0.0037 -0.0747 0.0118 -0.0624 0.0030 0.0084 0.0019 38. O 3 (py) 0.0051 -0.1009 0.0418 0.1860 0.0069 -0.0358 0.0067 0.0899 39. O 3 (pz) 0.0069 0.1450 -0.0073 -0.0371 -0.0073 0.0006 -0.0304 0.0202 40. O 3 (s) 0.0023 -0.0916 -0.0382 -0.0186 0.0926 -0.1195 0.8497 0.5194 41. O 3 (px) -0.0047 -0.0103 -0.1670 0.0303 -0.1603 0.0059 0.0222 0.0037 42. O 3 (py) 0.0017 -0.1303 0.0794 0.3496 0.0247 -0.1023 -0.0301 0.1876 43. O 3 (pz) -0.0039 0.2957 0.0020 -0.0136 -0.0266 0.0123 -0.1046 0.1455 44. O 3 (d1) 0.0004 0.0489 -0.0052 -0.0358 -0.0132 0.0409 -0.0610 -0.0476 45. O 3 (d4) -0.0005 -0.0514 0.0368 0.1528 -0.0113 -0.0369 -0.0577 -0.0069 46. O 3 (d6) 0.0010 -0.0425 -0.0051 -0.0395 -0.0066 0.0414 -0.0837 -0.0172 47. O 3 (d2) -0.0006 -0.0042 -0.0363 0.0090 -0.0726 0.0035 -0.0045 0.0023 48. O 3 (d3) -0.0001 0.0030 0.0033 -0.0008 0.0473 -0.0021 -0.0003 -0.0014 49. O 3 (d5) -0.0014 0.1210 -0.0174 -0.0747 -0.0086 -0.0161 0.0163 -0.0340 50. O 4 (s) -0.0002 -0.0183 0.0220 -0.0098 -0.0040 0.0027 0.0165 0.0171 51. O 4 (s) -0.0100 -0.0290 0.0374 0.0077 -0.0091 0.0010 -0.0308 -0.0387 52. O 4 (px) 0.0059 0.0183 -0.0721 0.0226 -0.0101 -0.0121 -0.0002 -0.0347 53. O 4 (py) -0.0008 -0.0152 0.0293 0.0423 -0.0279 -0.0040 -0.0512 -0.0134 54. O 4 (pz) -0.0129 0.0483 -0.0196 0.0118 -0.0068 0.0400 -0.0065 0.0314 55. O 4 (s) 0.0121 0.1646 -0.1601 0.0789 0.0777 -0.1008 -0.1943 -0.2869 56. O 4 (px) 0.0077 0.1021 -0.2373 0.0662 -0.0188 -0.1019 0.0171 -0.1251 57. O 4 (py) 0.0032 -0.0232 0.0885 0.2082 -0.1340 -0.0173 -0.2215 -0.0273 58. O 4 (pz) -0.0055 0.1697 -0.0893 0.0344 -0.0104 0.1325 0.0009 0.1070 59. O 4 (d1) -0.0026 0.0077 -0.0188 0.0088 -0.0162 -0.0133 0.0114 0.0364 60. O 4 (d4) -0.0020 -0.0429 0.0447 -0.0222 0.0022 0.0042 0.0166 0.0238 61. O 4 (d6) -0.0016 -0.0085 0.0141 -0.0015 -0.0125 0.0455 0.0121 0.0327 62. O 4 (d2) -0.0003 -0.0047 0.0072 0.0190 -0.0197 0.0013 -0.0015 0.0011 63. O 4 (d3) 0.0000 0.0418 -0.0627 0.0159 -0.0048 0.0219 -0.0011 0.0120 64. O 4 (d5) -0.0004 -0.0038 0.0036 0.0087 -0.0191 -0.0002 -0.0011 0.0009 65. H 5 (s) 0.0006 -0.0365 0.0621 0.0231 -0.0567 -0.0150 0.0294 -0.0462 66. H 5 (s) 0.0074 -0.0086 0.0122 -0.0540 -0.0298 -0.0502 0.1698 -0.0743 67. O 6 (s) -0.0049 -0.0183 -0.0220 0.0098 -0.0040 0.0027 -0.0165 0.0171 68. O 6 (s) 0.0173 -0.0290 -0.0374 -0.0077 -0.0091 0.0010 0.0308 -0.0387 69. O 6 (px) 0.4157 -0.0183 -0.0721 0.0226 0.0101 0.0121 -0.0002 0.0347 70. O 6 (py) 0.0409 0.0152 0.0293 0.0423 0.0279 0.0040 -0.0512 0.0134 71. O 6 (pz) 0.5149 0.0483 0.0196 -0.0118 -0.0068 0.0400 0.0065 0.0314 72. O 6 (s) 0.0225 0.1646 0.1601 -0.0789 0.0777 -0.1008 0.1943 -0.2869 73. O 6 (px) 0.3094 -0.1021 -0.2373 0.0662 0.0188 0.1019 0.0171 0.1251 74. O 6 (py) 0.0316 0.0232 0.0885 0.2082 0.1340 0.0173 -0.2215 0.0273 75. O 6 (pz) 0.3855 0.1697 0.0893 -0.0344 -0.0104 0.1325 -0.0009 0.1070 76. O 6 (d1) -0.0232 0.0077 0.0188 -0.0088 -0.0162 -0.0133 -0.0114 0.0364 77. O 6 (d4) 0.0032 -0.0429 -0.0447 0.0222 0.0022 0.0042 -0.0166 0.0238 78. O 6 (d6) 0.0212 -0.0085 -0.0141 0.0015 -0.0125 0.0455 -0.0121 0.0327 79. O 6 (d2) 0.0159 -0.0047 -0.0072 -0.0190 -0.0197 0.0013 0.0015 0.0011 80. O 6 (d3) -0.0085 -0.0418 -0.0627 0.0159 0.0048 -0.0219 -0.0011 -0.0120 81. O 6 (d5) 0.0216 0.0038 0.0036 0.0087 0.0191 0.0002 -0.0011 -0.0009 82. H 7 (s) -0.0041 -0.0365 -0.0621 -0.0231 -0.0567 -0.0150 -0.0294 -0.0462 83. H 7 (s) -0.0021 -0.0086 -0.0122 0.0540 -0.0298 -0.0502 -0.1698 -0.0743 AO 33 34 35 36 37 38 39 40 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) 0.0000 0.0002 0.1538 -0.0157 -0.0031 0.0021 0.0043 -0.0014 2. S 1 (s) 0.0000 0.2947 -0.6801 0.1424 0.0350 0.0003 -0.0313 0.0366 3. S 1 (px) 0.1581 0.0000 0.0000 -0.0046 0.0254 0.0103 0.0015 -0.0038 4. S 1 (py) 0.0286 0.0000 0.0000 -0.1107 -0.0432 0.0117 -0.0266 -0.0159 5. S 1 (pz) 0.0000 0.0256 0.0707 -0.0559 -0.0083 -0.0264 -0.0075 0.0067 6. S 1 (s) 0.0000 0.0648 5.7543 -0.8833 -0.1995 0.0876 0.0911 -0.0443 7. S 1 (px) -0.7616 0.0000 0.0000 0.0142 -0.0936 -0.0392 -0.0065 0.0159 8. S 1 (py) -0.1503 0.0000 0.0000 0.8942 0.3289 -0.0601 0.1780 0.1687 9. S 1 (pz) 0.0000 -0.1782 -0.3489 0.4928 0.1232 0.0990 0.0655 0.0265 10. S 1 (s) 0.0000 -6.1836 0.8650 2.6003 0.6701 -0.0861 -0.0943 0.3454 11. S 1 (px) 2.0801 0.0000 0.0000 0.2749 -0.7780 -0.3070 -0.0063 -0.1319 12. S 1 (py) 0.3734 0.0000 0.0000 2.2279 0.5756 -0.3354 -0.0227 0.2377 13. S 1 (pz) 0.0000 1.7145 0.4624 0.5562 -0.2397 0.8545 -0.0158 0.0532 14. S 1 (d1) 0.0000 0.4808 -2.4315 0.4548 0.1175 -0.0524 -0.1255 0.0795 15. S 1 (d4) 0.0000 0.6277 -2.3795 1.0112 0.3064 -0.0674 0.1668 0.1581 16. S 1 (d6) 0.0000 0.6798 -2.3565 0.6033 0.1214 0.0658 -0.0741 0.0374 17. S 1 (d2) 0.0000 0.0906 0.0136 0.0120 -0.0961 -0.0333 -0.0071 0.0497 18. S 1 (d3) -0.4670 0.0000 0.0000 -0.0087 -0.0158 -0.0047 -0.0010 -0.0197 19. S 1 (d5) 0.0561 0.0000 0.0000 0.2963 0.0732 0.0491 0.1452 -0.0413 20. O 2 (s) 0.0113 -0.1308 0.0471 0.1581 0.0364 -0.0290 0.0405 0.1385 21. O 2 (s) -0.0250 -0.2604 0.2773 2.0092 0.4060 0.1363 0.1280 0.0299 22. O 2 (px) -0.0860 -0.0023 -0.0017 0.2065 -0.8609 -0.3293 0.0029 -0.1268 23. O 2 (py) -0.0049 0.0524 -0.1031 -0.0294 0.1064 -0.3945 0.5495 -0.1212 24. O 2 (pz) 0.0016 0.0143 -0.1070 -0.0254 -0.3288 0.7920 0.3151 -0.0471 25. O 2 (s) -0.1479 2.2504 -1.1966 -6.0234 -1.2933 -0.0088 -0.5864 -1.3528 26. O 2 (px) -0.2913 -0.0170 -0.0019 -0.3030 1.2262 0.4683 -0.0020 0.1729 27. O 2 (py) -0.0097 -0.4012 0.2044 1.5656 0.2448 0.5979 -0.5582 0.3574 28. O 2 (pz) 0.0167 -0.5153 0.0559 0.9407 0.7150 -1.1371 -0.3177 0.1968 29. O 2 (d1) 0.0108 -0.3147 0.1788 0.7195 0.1839 0.0167 0.6179 0.5365 30. O 2 (d4) 0.0168 -0.3994 0.3023 0.3419 0.0054 -0.1158 -0.2720 0.5709 31. O 2 (d6) 0.0148 -0.3086 0.2066 0.5675 0.1044 -0.1392 0.1882 0.2001 32. O 2 (d2) -0.0107 0.0042 0.0012 -0.0005 -0.0078 -0.0075 -0.0134 -0.2471 33. O 2 (d3) -0.0048 0.0032 0.0009 -0.0017 -0.1714 -0.0739 -0.0445 0.8674 34. O 2 (d5) 0.0044 -0.0251 0.0726 -0.3717 -0.1937 0.1389 -0.6060 -0.2594 35. O 3 (s) -0.0113 -0.1308 0.0471 -0.0115 -0.0132 0.0339 -0.0014 -0.0024 36. O 3 (s) 0.0250 -0.2604 0.2773 0.0155 0.0084 -0.0019 0.0068 -0.0084 37. O 3 (px) -0.0860 0.0023 0.0017 0.0015 -0.0016 -0.0011 0.0000 0.0009 38. O 3 (py) -0.0049 -0.0524 0.1031 0.0234 0.0085 -0.0075 0.0081 -0.0092 39. O 3 (pz) -0.0016 0.0143 -0.1070 0.0405 0.0048 0.0068 0.0014 0.0072 40. O 3 (s) 0.1479 2.2504 -1.1966 0.3178 0.2352 -0.5257 0.0302 0.0459 41. O 3 (px) -0.2913 0.0170 0.0019 -0.0605 0.1991 0.0802 0.0012 0.0374 42. O 3 (py) -0.0097 0.4012 -0.2044 -0.3236 -0.0265 -0.1200 0.0089 -0.0234 43. O 3 (pz) -0.0167 -0.5153 0.0559 -0.3144 -0.0222 -0.0923 0.0045 -0.0206 44. O 3 (d1) -0.0108 -0.3147 0.1788 -0.0123 -0.0193 0.0584 0.0026 -0.0103 45. O 3 (d4) -0.0168 -0.3994 0.3023 -0.1118 -0.0383 0.0542 0.0091 -0.0197 46. O 3 (d6) -0.0148 -0.3086 0.2066 0.0111 -0.0259 0.0818 -0.0179 -0.0057 47. O 3 (d2) 0.0107 0.0042 0.0012 -0.0076 0.0181 0.0075 -0.0002 0.0110 48. O 3 (d3) -0.0048 -0.0032 -0.0009 -0.0010 -0.0031 -0.0013 0.0005 -0.0053 49. O 3 (d5) 0.0044 0.0251 -0.0726 0.0163 0.0128 -0.0199 0.0090 0.0121 50. O 4 (s) -0.0382 -0.1329 0.0324 0.0303 0.0295 -0.0093 -0.0014 0.0064 51. O 4 (s) 0.1091 -0.3185 0.3208 0.1335 0.0224 -0.0053 0.0030 0.0155 52. O 4 (px) 0.0124 -0.0281 0.1127 -0.0008 -0.0177 -0.0021 0.0035 -0.0015 53. O 4 (py) 0.0314 -0.0021 0.0475 0.0387 0.0021 -0.0012 -0.0039 0.0025 54. O 4 (pz) 0.0769 -0.0153 0.0476 -0.0016 -0.0161 0.0114 0.0021 -0.0006 55. O 4 (s) 0.4861 2.5556 -1.0218 -0.6756 -0.5921 0.1876 0.0207 -0.1430 56. O 4 (px) 0.0082 0.9041 -0.1684 -0.0827 -0.0756 0.1561 0.0050 -0.0226 57. O 4 (py) 0.0653 0.2559 0.0649 -0.3826 -0.0523 0.0601 -0.0231 -0.0403 58. O 4 (pz) 0.2612 0.4731 -0.1637 -0.1164 -0.1080 -0.1151 -0.0041 -0.0378 59. O 4 (d1) -0.0238 -0.2892 0.2146 0.0610 0.0499 0.0021 0.0031 0.0105 60. O 4 (d4) -0.0332 -0.2973 0.1494 0.1144 0.0590 -0.0168 -0.0049 0.0197 61. O 4 (d6) -0.0188 -0.3316 0.2185 0.0602 0.0416 -0.0308 -0.0010 0.0107 62. O 4 (d2) -0.0036 -0.0023 -0.0048 -0.0544 -0.0138 0.0026 -0.0025 -0.0038 63. O 4 (d3) 0.0070 -0.0238 0.0603 -0.0108 0.0015 -0.0039 0.0055 0.0013 64. O 4 (d5) -0.0038 -0.0025 -0.0052 -0.0191 0.0010 0.0008 -0.0029 0.0056 65. H 5 (s) 0.1387 0.0394 0.1761 -0.0638 0.0008 0.0069 -0.0115 -0.0108 66. H 5 (s) 0.2625 0.6894 0.0204 0.2160 -0.0676 0.0289 -0.0031 -0.0021 67. O 6 (s) 0.0382 -0.1329 0.0324 0.0250 -0.0049 -0.0216 -0.0010 -0.0005 68. O 6 (s) -0.1091 -0.3185 0.3208 0.0850 0.0290 -0.0010 0.0042 -0.0116 69. O 6 (px) 0.0124 0.0281 -0.1127 -0.0081 -0.0197 -0.0098 -0.0053 0.0086 70. O 6 (py) 0.0314 0.0021 -0.0475 0.0266 0.0062 0.0072 0.0011 -0.0050 71. O 6 (pz) -0.0769 -0.0153 0.0476 0.0179 0.0096 0.0181 0.0041 -0.0117 72. O 6 (s) -0.4861 2.5556 -1.0218 -0.5109 0.0854 0.4193 0.0158 0.0095 73. O 6 (px) 0.0082 -0.9041 0.1684 0.1227 0.1023 -0.1540 -0.0089 0.0025 74. O 6 (py) 0.0653 -0.2559 -0.0649 -0.3701 -0.1521 -0.0248 -0.0225 -0.0326 75. O 6 (pz) -0.2612 0.4731 -0.1637 -0.2543 0.0885 -0.0253 0.0044 0.0231 76. O 6 (d1) 0.0238 -0.2892 0.2146 0.0549 -0.0122 -0.0201 0.0043 -0.0117 77. O 6 (d4) 0.0332 -0.2973 0.1494 0.0545 -0.0119 -0.0394 -0.0071 0.0020 78. O 6 (d6) 0.0188 -0.3316 0.2185 0.0354 0.0130 -0.0380 0.0017 -0.0071 79. O 6 (d2) 0.0036 -0.0023 -0.0048 0.0574 0.0118 -0.0076 -0.0003 0.0106 80. O 6 (d3) 0.0070 0.0238 -0.0603 0.0176 0.0039 0.0042 -0.0058 0.0030 81. O 6 (d5) -0.0038 0.0025 0.0052 -0.0242 -0.0055 0.0017 -0.0007 -0.0028 82. H 7 (s) -0.1387 0.0394 0.1761 0.0945 0.0635 0.0323 0.0078 -0.0111 83. H 7 (s) -0.2625 0.6894 0.0204 -0.2729 -0.0665 0.0649 0.0038 0.0288 AO 41 42 43 44 45 46 47 48 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) -0.0084 -0.0111 -0.0118 -0.0040 -0.0087 -0.0157 -0.0031 0.0021 2. S 1 (s) -0.0290 0.0319 -0.0538 -0.0046 0.0968 0.1424 0.0350 0.0003 3. S 1 (px) -0.0083 -0.0191 0.0062 0.0457 0.0090 0.0046 -0.0254 -0.0103 4. S 1 (py) 0.0595 0.0418 0.0907 0.0197 0.0219 0.1107 0.0432 -0.0117 5. S 1 (pz) 0.0578 0.0409 0.0261 0.0337 -0.0217 -0.0559 -0.0083 -0.0264 6. S 1 (s) -0.2441 -0.3439 -0.3941 -0.1193 -0.2251 -0.8833 -0.1995 0.0876 7. S 1 (px) 0.0377 0.0840 -0.0267 -0.2002 -0.0394 -0.0142 0.0936 0.0392 8. S 1 (py) -0.5380 -0.2925 -0.7940 -0.1842 0.0417 -0.8942 -0.3289 0.0601 9. S 1 (pz) -0.4033 -0.2318 -0.3282 -0.2003 0.1815 0.4928 0.1232 0.0990 10. S 1 (s) -0.3400 0.2866 -0.4195 -0.0686 0.7715 2.6003 0.6701 -0.0861 11. S 1 (px) 0.0046 0.1252 -0.1213 -0.1613 -0.0111 -0.2749 0.7780 0.3070 12. S 1 (py) 0.0584 0.5549 0.1687 0.0712 0.7052 -2.2279 -0.5756 0.3354 13. S 1 (pz) 0.0047 0.0480 0.0892 -0.1041 0.5331 0.5562 -0.2397 0.8545 14. S 1 (d1) 0.0383 0.1202 -0.0213 0.0239 0.2261 0.4548 0.1175 -0.0524 15. S 1 (d4) -0.2248 -0.0351 -0.4329 -0.0405 0.0291 1.0112 0.3064 -0.0674 16. S 1 (d6) -0.1902 0.0381 -0.0183 -0.0838 0.2981 0.6033 0.1214 0.0658 17. S 1 (d2) 0.0364 0.0777 -0.0128 -0.2079 -0.0393 0.0120 -0.0961 -0.0333 18. S 1 (d3) 0.0232 0.0443 -0.0182 -0.0921 -0.0204 0.0087 0.0158 0.0047 19. S 1 (d5) -0.2396 -0.2339 -0.1339 -0.1528 -0.0073 -0.2963 -0.0732 -0.0491 20. O 2 (s) -0.0009 0.1999 -0.1075 0.0226 0.4266 -0.0115 -0.0132 0.0339 21. O 2 (s) -0.1259 0.0076 0.1316 -0.0991 0.1007 0.0155 0.0084 -0.0019 22. O 2 (px) -0.0363 0.0418 -0.1031 -0.0217 -0.0248 -0.0015 0.0016 0.0011 23. O 2 (py) 0.1922 0.0617 0.4774 0.0413 -0.2083 -0.0234 -0.0085 0.0075 24. O 2 (pz) 0.1504 -0.0863 0.1613 -0.0361 0.0008 0.0405 0.0048 0.0068 25. O 2 (s) 0.4240 -1.7613 0.8853 0.0539 -4.0865 0.3178 0.2352 -0.5257 26. O 2 (px) 0.0366 -0.0923 0.1539 0.1010 0.0420 0.0605 -0.1991 -0.0802 27. O 2 (py) -0.7924 -0.2376 -1.2577 -0.2735 0.6652 0.3236 0.0265 0.1200 28. O 2 (pz) -0.4406 0.0843 -0.5792 -0.0228 0.1526 -0.3144 -0.0222 -0.0923 29. O 2 (d1) -0.7678 1.0929 -0.4472 0.1132 1.2388 -0.0123 -0.0193 0.0584 30. O 2 (d4) 1.0037 1.1342 -0.0287 0.5524 1.0828 -0.1118 -0.0383 0.0542 31. O 2 (d6) 0.1006 -0.0173 -0.0369 -0.3377 1.9542 0.0111 -0.0259 0.0818 32. O 2 (d2) 0.2337 0.4614 -0.1909 -0.8668 -0.1316 -0.0076 0.0181 0.0075 33. O 2 (d3) -0.0305 -0.0861 0.2440 -0.4034 -0.1449 0.0010 0.0031 0.0013 34. O 2 (d5) -0.1536 0.3431 0.9000 0.0135 0.0967 -0.0163 -0.0128 0.0199 35. O 3 (s) -0.0109 -0.0180 -0.0113 -0.0089 0.0006 0.1581 0.0364 -0.0290 36. O 3 (s) -0.0214 -0.0358 -0.0105 -0.0179 -0.0090 2.0092 0.4060 0.1363 37. O 3 (px) 0.0005 0.0015 -0.0006 -0.0037 -0.0006 -0.2065 0.8609 0.3293 38. O 3 (py) -0.0024 -0.0184 0.0119 -0.0092 -0.0081 0.0294 -0.1064 0.3945 39. O 3 (pz) 0.0086 0.0159 0.0031 0.0057 0.0120 -0.0254 -0.3288 0.7920 40. O 3 (s) 0.1635 0.2925 0.1758 0.1367 0.0043 -6.0234 -1.2933 -0.0088 41. O 3 (px) -0.0027 -0.0340 0.0343 0.0489 0.0093 0.3030 -1.2262 -0.4683 42. O 3 (py) 0.0275 -0.0184 -0.0119 0.0302 -0.1424 -1.5656 -0.2448 -0.5979 43. O 3 (pz) -0.0020 -0.0573 -0.0588 0.0173 -0.1599 0.9407 0.7150 -1.1371 44. O 3 (d1) -0.0265 -0.0469 -0.0203 -0.0211 -0.0168 0.7195 0.1839 0.0167 45. O 3 (d4) -0.0192 -0.0756 -0.0331 -0.0222 -0.0543 0.3419 0.0054 -0.1158 46. O 3 (d6) -0.0272 -0.0306 -0.0056 -0.0256 0.0384 0.5675 0.1044 -0.1392 47. O 3 (d2) -0.0007 -0.0045 0.0055 0.0017 -0.0006 -0.0005 -0.0078 -0.0075 48. O 3 (d3) -0.0017 -0.0030 -0.0010 0.0091 0.0007 0.0017 0.1714 0.0739 49. O 3 (d5) 0.0125 0.0146 -0.0184 0.0140 -0.0146 0.3717 0.1937 -0.1389 50. O 4 (s) -0.0027 0.0022 -0.0005 0.0067 0.0011 0.0250 -0.0049 -0.0216 51. O 4 (s) -0.0160 -0.0019 0.0069 -0.0071 -0.0108 0.0850 0.0290 -0.0010 52. O 4 (px) -0.0053 -0.0104 0.0008 -0.0111 -0.0201 0.0081 0.0197 0.0098 53. O 4 (py) 0.0025 0.0037 0.0157 -0.0045 -0.0045 -0.0266 -0.0062 -0.0072 54. O 4 (pz) -0.0045 -0.0079 0.0119 -0.0108 -0.0155 0.0179 0.0096 0.0181 55. O 4 (s) 0.0717 -0.0473 0.0225 -0.1116 -0.0375 -0.5109 0.0854 0.4193 56. O 4 (px) 0.0104 -0.0072 0.0207 -0.0259 0.0776 -0.1227 -0.1023 0.1540 57. O 4 (py) -0.0095 -0.0537 -0.0614 -0.0199 -0.0182 0.3701 0.1521 0.0248 58. O 4 (pz) 0.0184 0.0308 -0.0435 -0.0334 -0.0146 -0.2543 0.0885 -0.0253 59. O 4 (d1) -0.0105 -0.0135 0.0019 0.0075 -0.0100 0.0549 -0.0122 -0.0201 60. O 4 (d4) -0.0091 0.0098 0.0045 0.0111 0.0126 0.0545 -0.0119 -0.0394 61. O 4 (d6) -0.0095 0.0069 -0.0035 -0.0016 -0.0122 0.0354 0.0130 -0.0380 62. O 4 (d2) 0.0004 -0.0058 0.0032 -0.0117 -0.0049 0.0574 0.0118 -0.0076 63. O 4 (d3) -0.0061 -0.0035 -0.0053 -0.0057 -0.0020 -0.0176 -0.0039 -0.0042 64. O 4 (d5) 0.0004 0.0052 -0.0030 -0.0081 0.0135 0.0242 0.0055 -0.0017 65. H 5 (s) -0.0066 -0.0098 -0.0256 -0.0034 0.0003 0.0945 0.0635 0.0323 66. H 5 (s) 0.0271 0.0797 0.0267 -0.0198 0.1299 -0.2729 -0.0665 0.0649 67. O 6 (s) -0.0019 0.0061 -0.0064 -0.0033 -0.0059 0.0303 0.0295 -0.0093 68. O 6 (s) -0.0113 -0.0020 -0.0051 -0.0039 -0.0254 0.1335 0.0224 -0.0053 69. O 6 (px) 0.0053 0.0108 -0.0015 -0.0036 0.0132 0.0008 0.0177 0.0021 70. O 6 (py) 0.0052 0.0060 0.0153 0.0038 0.0037 -0.0387 -0.0021 0.0012 71. O 6 (pz) -0.0039 -0.0051 0.0092 0.0016 -0.0050 -0.0016 -0.0161 0.0114 72. O 6 (s) 0.0555 -0.1079 0.1478 0.0644 0.1099 -0.6756 -0.5921 0.1876 73. O 6 (px) -0.0066 0.0266 -0.0319 0.0206 -0.0546 0.0827 0.0756 -0.1561 74. O 6 (py) -0.0333 -0.0902 -0.0762 -0.0134 -0.0821 0.3826 0.0523 -0.0601 75. O 6 (pz) 0.0038 -0.0451 0.0148 0.0514 -0.0415 -0.1164 -0.1080 -0.1151 76. O 6 (d1) -0.0039 0.0005 -0.0116 -0.0150 -0.0279 0.0610 0.0499 0.0021 77. O 6 (d4) -0.0082 0.0133 -0.0174 -0.0078 0.0028 0.1144 0.0590 -0.0168 78. O 6 (d6) -0.0095 0.0012 -0.0067 0.0050 -0.0300 0.0602 0.0416 -0.0308 79. O 6 (d2) 0.0031 0.0154 -0.0045 -0.0057 0.0066 -0.0544 -0.0138 0.0026 80. O 6 (d3) 0.0065 0.0060 0.0067 0.0012 0.0052 0.0108 -0.0015 0.0039 81. O 6 (d5) -0.0028 -0.0033 -0.0014 0.0083 0.0098 0.0191 -0.0010 -0.0008 82. H 7 (s) 0.0071 0.0079 0.0265 0.0075 -0.0035 -0.0638 0.0008 0.0069 83. H 7 (s) 0.0067 -0.0301 0.0211 0.0014 -0.0050 0.2160 -0.0676 0.0289 AO 49 50 51 52 53 54 55 56 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) 0.0043 -0.0014 -0.0084 -0.0111 -0.0118 -0.0040 -0.0087 -0.0214 2. S 1 (s) -0.0313 0.0366 -0.0290 0.0319 -0.0538 -0.0046 0.0968 0.0636 3. S 1 (px) -0.0015 0.0038 0.0083 0.0191 -0.0062 -0.0457 -0.0090 0.0849 4. S 1 (py) 0.0266 0.0159 -0.0595 -0.0418 -0.0907 -0.0197 -0.0219 0.0053 5. S 1 (pz) -0.0075 0.0067 0.0578 0.0409 0.0261 0.0337 -0.0217 0.0763 6. S 1 (s) 0.0911 -0.0443 -0.2441 -0.3439 -0.3941 -0.1193 -0.2251 -1.3043 7. S 1 (px) 0.0065 -0.0159 -0.0377 -0.0840 0.0267 0.2002 0.0394 -0.5429 8. S 1 (py) -0.1780 -0.1687 0.5380 0.2925 0.7940 0.1842 -0.0417 -0.0261 9. S 1 (pz) 0.0655 0.0265 -0.4033 -0.2318 -0.3282 -0.2003 0.1815 -0.4480 10. S 1 (s) -0.0943 0.3454 -0.3400 0.2866 -0.4195 -0.0686 0.7715 2.5345 11. S 1 (px) 0.0063 0.1319 -0.0046 -0.1252 0.1213 0.1613 0.0111 -0.9978 12. S 1 (py) 0.0227 -0.2377 -0.0584 -0.5549 -0.1687 -0.0712 -0.7052 0.1759 13. S 1 (pz) -0.0158 0.0532 0.0047 0.0480 0.0892 -0.1041 0.5331 -1.3508 14. S 1 (d1) -0.1255 0.0795 0.0383 0.1202 -0.0213 0.0239 0.2261 0.7924 15. S 1 (d4) 0.1668 0.1581 -0.2248 -0.0351 -0.4329 -0.0405 0.0291 0.4931 16. S 1 (d6) -0.0741 0.0374 -0.1902 0.0381 -0.0183 -0.0838 0.2981 0.6722 17. S 1 (d2) -0.0071 0.0497 0.0364 0.0777 -0.0128 -0.2079 -0.0393 -0.0052 18. S 1 (d3) 0.0010 0.0197 -0.0232 -0.0443 0.0182 0.0921 0.0204 0.3107 19. S 1 (d5) -0.1452 0.0413 0.2396 0.2339 0.1339 0.1528 0.0073 0.0115 20. O 2 (s) -0.0014 -0.0024 -0.0109 -0.0180 -0.0113 -0.0089 0.0006 0.0303 21. O 2 (s) 0.0068 -0.0084 -0.0214 -0.0358 -0.0105 -0.0179 -0.0090 0.0596 22. O 2 (px) 0.0000 -0.0009 -0.0005 -0.0015 0.0006 0.0037 0.0006 -0.0081 23. O 2 (py) -0.0081 0.0092 0.0024 0.0184 -0.0119 0.0092 0.0081 0.0185 24. O 2 (pz) 0.0014 0.0072 0.0086 0.0159 0.0031 0.0057 0.0120 -0.0096 25. O 2 (s) 0.0302 0.0459 0.1635 0.2925 0.1758 0.1367 0.0043 -0.5492 26. O 2 (px) -0.0012 -0.0374 0.0027 0.0340 -0.0343 -0.0489 -0.0093 0.2153 27. O 2 (py) -0.0089 0.0234 -0.0275 0.0184 0.0119 -0.0302 0.1424 0.0101 28. O 2 (pz) 0.0045 -0.0206 -0.0020 -0.0573 -0.0588 0.0173 -0.1599 0.3216 29. O 2 (d1) 0.0026 -0.0103 -0.0265 -0.0469 -0.0203 -0.0211 -0.0168 0.0787 30. O 2 (d4) 0.0091 -0.0197 -0.0192 -0.0756 -0.0331 -0.0222 -0.0543 0.0830 31. O 2 (d6) -0.0179 -0.0057 -0.0272 -0.0306 -0.0056 -0.0256 0.0384 0.0374 32. O 2 (d2) -0.0002 0.0110 -0.0007 -0.0045 0.0055 0.0017 -0.0006 -0.0280 33. O 2 (d3) -0.0005 0.0053 0.0017 0.0030 0.0010 -0.0091 -0.0007 0.0033 34. O 2 (d5) -0.0090 -0.0121 -0.0125 -0.0146 0.0184 -0.0140 0.0146 -0.0286 35. O 3 (s) 0.0405 0.1385 -0.0009 0.1999 -0.1075 0.0226 0.4266 0.0201 36. O 3 (s) 0.1280 0.0299 -0.1259 0.0076 0.1316 -0.0991 0.1007 0.0618 37. O 3 (px) -0.0029 0.1268 0.0363 -0.0418 0.1031 0.0217 0.0248 -0.0070 38. O 3 (py) -0.5495 0.1212 -0.1922 -0.0617 -0.4774 -0.0413 0.2083 -0.0177 39. O 3 (pz) 0.3151 -0.0471 0.1504 -0.0863 0.1613 -0.0361 0.0008 -0.0099 40. O 3 (s) -0.5864 -1.3528 0.4240 -1.7613 0.8853 0.0539 -4.0865 -0.3653 41. O 3 (px) 0.0020 -0.1729 -0.0366 0.0923 -0.1539 -0.1010 -0.0420 0.2368 42. O 3 (py) 0.5582 -0.3574 0.7924 0.2376 1.2577 0.2735 -0.6652 -0.0085 43. O 3 (pz) -0.3177 0.1968 -0.4406 0.0843 -0.5792 -0.0228 0.1526 0.3138 44. O 3 (d1) 0.6179 0.5365 -0.7678 1.0929 -0.4472 0.1132 1.2388 0.0606 45. O 3 (d4) -0.2720 0.5709 1.0037 1.1342 -0.0287 0.5524 1.0828 0.0582 46. O 3 (d6) 0.1882 0.2001 0.1006 -0.0173 -0.0369 -0.3377 1.9542 0.0128 47. O 3 (d2) -0.0134 -0.2471 0.2337 0.4614 -0.1909 -0.8668 -0.1316 0.0318 48. O 3 (d3) 0.0445 -0.8674 0.0305 0.0861 -0.2440 0.4034 0.1449 -0.0045 49. O 3 (d5) 0.6060 0.2594 0.1536 -0.3431 -0.9000 -0.0135 -0.0967 0.0363 50. O 4 (s) -0.0010 -0.0005 -0.0019 0.0061 -0.0064 -0.0033 -0.0059 0.0938 51. O 4 (s) 0.0042 -0.0116 -0.0113 -0.0020 -0.0051 -0.0039 -0.0254 1.8389 52. O 4 (px) 0.0053 -0.0086 -0.0053 -0.0108 0.0015 0.0036 -0.0132 0.3744 53. O 4 (py) -0.0011 0.0050 -0.0052 -0.0060 -0.0153 -0.0038 -0.0037 0.0966 54. O 4 (pz) 0.0041 -0.0117 -0.0039 -0.0051 0.0092 0.0016 -0.0050 0.2049 55. O 4 (s) 0.0158 0.0095 0.0555 -0.1079 0.1478 0.0644 0.1099 -4.6423 56. O 4 (px) 0.0089 -0.0025 0.0066 -0.0266 0.0319 -0.0206 0.0546 -1.4119 57. O 4 (py) 0.0225 0.0326 0.0333 0.0902 0.0762 0.0134 0.0821 0.0576 58. O 4 (pz) 0.0044 0.0231 0.0038 -0.0451 0.0148 0.0514 -0.0415 -0.9342 59. O 4 (d1) 0.0043 -0.0117 -0.0039 0.0005 -0.0116 -0.0150 -0.0279 0.2248 60. O 4 (d4) -0.0071 0.0020 -0.0082 0.0133 -0.0174 -0.0078 0.0028 0.5302 61. O 4 (d6) 0.0017 -0.0071 -0.0095 0.0012 -0.0067 0.0050 -0.0300 0.3857 62. O 4 (d2) -0.0003 0.0106 0.0031 0.0154 -0.0045 -0.0057 0.0066 0.0912 63. O 4 (d3) 0.0058 -0.0030 -0.0065 -0.0060 -0.0067 -0.0012 -0.0052 -0.1663 64. O 4 (d5) 0.0007 0.0028 0.0028 0.0033 0.0014 -0.0083 -0.0098 0.0583 65. H 5 (s) 0.0078 -0.0111 0.0071 0.0079 0.0265 0.0075 -0.0035 0.1722 66. H 5 (s) 0.0038 0.0288 0.0067 -0.0301 0.0211 0.0014 -0.0050 0.1086 67. O 6 (s) -0.0014 0.0064 -0.0027 0.0022 -0.0005 0.0067 0.0011 0.0296 68. O 6 (s) 0.0030 0.0155 -0.0160 -0.0019 0.0069 -0.0071 -0.0108 0.0943 69. O 6 (px) -0.0035 0.0015 0.0053 0.0104 -0.0008 0.0111 0.0201 -0.0191 70. O 6 (py) 0.0039 -0.0025 -0.0025 -0.0037 -0.0157 0.0045 0.0045 -0.0178 71. O 6 (pz) 0.0021 -0.0006 -0.0045 -0.0079 0.0119 -0.0108 -0.0155 -0.0060 72. O 6 (s) 0.0207 -0.1430 0.0717 -0.0473 0.0225 -0.1116 -0.0375 -0.6481 73. O 6 (px) -0.0050 0.0226 -0.0104 0.0072 -0.0207 0.0259 -0.0776 0.4090 74. O 6 (py) 0.0231 0.0403 0.0095 0.0537 0.0614 0.0199 0.0182 0.0778 75. O 6 (pz) -0.0041 -0.0378 0.0184 0.0308 -0.0435 -0.0334 -0.0146 0.0292 76. O 6 (d1) 0.0031 0.0105 -0.0105 -0.0135 0.0019 0.0075 -0.0100 0.0223 77. O 6 (d4) -0.0049 0.0197 -0.0091 0.0098 0.0045 0.0111 0.0126 0.0660 78. O 6 (d6) -0.0010 0.0107 -0.0095 0.0069 -0.0035 -0.0016 -0.0122 0.1021 79. O 6 (d2) -0.0025 -0.0038 0.0004 -0.0058 0.0032 -0.0117 -0.0049 0.0061 80. O 6 (d3) -0.0055 -0.0013 0.0061 0.0035 0.0053 0.0057 0.0020 0.0150 81. O 6 (d5) 0.0029 -0.0056 -0.0004 -0.0052 0.0030 0.0081 -0.0135 -0.0058 82. H 7 (s) -0.0115 -0.0108 -0.0066 -0.0098 -0.0256 -0.0034 0.0003 -0.0020 83. H 7 (s) -0.0031 -0.0021 0.0271 0.0797 0.0267 -0.0198 0.1299 -0.2498 AO 57 58 59 60 61 62 63 64 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) 0.0033 -0.0032 -0.0013 0.0021 -0.0037 -0.0012 0.0040 -0.0086 2. S 1 (s) -0.0040 0.0023 -0.0071 -0.0043 -0.0070 0.0034 -0.0196 0.0134 3. S 1 (px) 0.0040 -0.0313 -0.0129 0.0395 -0.0079 -0.0037 0.0460 -0.0747 4. S 1 (py) 0.0449 0.0004 0.0163 0.0008 -0.0055 0.0041 0.0043 0.0138 5. S 1 (pz) 0.0029 0.0058 -0.0126 -0.0080 -0.0116 0.0069 0.0536 -0.0635 6. S 1 (s) 0.1477 -0.0795 -0.0073 0.0225 -0.1287 -0.0483 -0.0457 -0.0751 7. S 1 (px) -0.0291 0.1318 0.1144 -0.1846 0.1057 -0.0025 -0.2520 0.4452 8. S 1 (py) -0.1509 -0.0059 -0.0718 -0.0073 0.0087 -0.0277 -0.0182 -0.0653 9. S 1 (pz) -0.0177 0.0295 0.0982 -0.0041 0.1091 -0.0370 -0.2706 0.3707 10. S 1 (s) -0.1611 0.0191 -0.1578 0.0684 0.0209 0.1308 0.2406 -0.3012 11. S 1 (px) 0.0739 0.5281 -0.0061 -0.1430 -0.1597 -0.0350 0.1402 -0.0244 12. S 1 (py) -0.7828 0.0932 0.0908 -0.0397 0.2994 -0.0728 -0.0599 -0.0499 13. S 1 (pz) 0.1334 -0.5154 0.0511 0.0935 0.0411 -0.0418 -0.1505 0.0098 14. S 1 (d1) -0.0377 -0.1061 -0.0410 0.1756 0.0066 -0.0120 0.1461 -0.2454 15. S 1 (d4) -0.0504 0.0130 -0.0475 -0.0059 -0.0150 0.0170 -0.0342 0.0690 16. S 1 (d6) -0.0350 0.0669 -0.0481 -0.0979 -0.0155 0.0577 0.1345 -0.1649 17. S 1 (d2) 0.1365 -0.0104 0.0692 -0.0085 -0.0298 -0.0142 0.0091 0.0536 18. S 1 (d3) 0.0084 -0.0505 -0.0175 0.0512 0.0087 0.0127 0.2132 -0.2615 19. S 1 (d5) 0.0923 -0.0013 0.0490 0.0072 -0.0241 0.0184 0.0095 0.0465 20. O 2 (s) -0.0228 -0.0042 -0.0018 0.0013 0.0200 -0.0033 -0.0007 -0.0033 21. O 2 (s) 0.0365 0.0199 -0.0225 0.0035 0.0454 -0.0015 0.0121 -0.0125 22. O 2 (px) -0.0109 -0.0033 -0.0056 0.0015 -0.0055 0.0054 0.0007 -0.0147 23. O 2 (py) -0.0198 -0.0032 -0.0032 -0.0013 -0.0015 0.0069 -0.0097 0.0133 24. O 2 (pz) -0.0193 -0.0037 -0.0022 0.0100 -0.0113 -0.0013 -0.0054 -0.0021 25. O 2 (s) 0.4050 0.0582 0.0450 -0.0287 -0.3412 0.0406 0.0211 0.0844 26. O 2 (px) 0.0485 -0.0997 -0.0221 0.0478 0.0641 0.0005 -0.0160 0.0308 27. O 2 (py) 0.0189 -0.0545 -0.0133 0.0152 0.0383 -0.0102 -0.0220 0.0052 28. O 2 (pz) -0.0577 0.1308 -0.0354 -0.0296 0.0745 0.0025 0.0320 0.0158 29. O 2 (d1) -0.0332 -0.0019 -0.0108 -0.0055 0.0491 -0.0069 -0.0052 -0.0053 30. O 2 (d4) -0.0547 0.0008 -0.0113 0.0035 0.0556 -0.0123 0.0148 -0.0265 31. O 2 (d6) -0.0182 -0.0127 0.0082 0.0037 0.0393 -0.0112 -0.0071 -0.0105 32. O 2 (d2) 0.0105 0.0132 0.0150 -0.0179 -0.0119 -0.0007 0.0050 0.0027 33. O 2 (d3) -0.0039 0.0012 0.0117 -0.0068 -0.0089 0.0002 -0.0066 -0.0023 34. O 2 (d5) -0.0004 -0.0135 0.0153 -0.0007 -0.0065 0.0015 0.0020 -0.0142 35. O 3 (s) 0.0305 -0.0119 -0.0006 0.0061 -0.0046 0.0069 0.0015 -0.0035 36. O 3 (s) -0.0127 0.0084 0.0302 0.0108 0.0062 0.0089 0.0097 -0.0196 37. O 3 (px) 0.0027 -0.0067 0.0006 -0.0031 -0.0138 -0.0057 0.0068 -0.0028 38. O 3 (py) -0.0157 0.0036 0.0078 0.0045 0.0027 -0.0009 0.0040 -0.0206 39. O 3 (pz) 0.0096 -0.0040 -0.0051 0.0069 -0.0123 -0.0072 -0.0015 0.0068 40. O 3 (s) -0.5037 0.1964 0.0003 -0.1062 0.1095 -0.1115 -0.0396 0.0462 41. O 3 (px) -0.0346 -0.0982 0.0355 0.0488 0.0757 0.0097 -0.0386 0.0086 42. O 3 (py) 0.0032 0.0644 -0.0220 -0.0229 -0.0101 -0.0096 0.0354 0.0183 43. O 3 (pz) 0.0686 0.1104 0.0132 -0.0143 0.0001 0.0375 0.0332 0.0124 44. O 3 (d1) 0.0524 -0.0176 0.0061 0.0075 -0.0069 0.0202 -0.0007 -0.0054 45. O 3 (d4) 0.0753 -0.0205 0.0089 0.0187 -0.0173 0.0172 0.0214 -0.0193 46. O 3 (d6) 0.0371 -0.0279 -0.0016 0.0156 -0.0024 0.0113 -0.0046 -0.0201 47. O 3 (d2) 0.0119 -0.0157 0.0141 0.0138 0.0002 -0.0057 -0.0067 0.0037 48. O 3 (d3) -0.0044 0.0016 -0.0158 -0.0034 -0.0054 0.0055 -0.0007 0.0032 49. O 3 (d5) -0.0022 0.0125 0.0102 0.0007 -0.0002 0.0008 -0.0054 0.0125 50. O 4 (s) 0.0407 0.0205 -0.0313 0.0277 0.0241 0.0723 0.0222 -0.0083 51. O 4 (s) 0.1143 -0.0756 -0.0908 0.1773 0.5895 0.1307 0.3717 0.2669 52. O 4 (px) -0.0233 0.4977 -0.2566 0.0330 -0.6171 -0.0954 -0.0311 -0.2301 53. O 4 (py) -0.8163 0.0291 0.3614 -0.0654 0.0552 -0.1415 -0.0462 -0.0380 54. O 4 (pz) -0.0302 -0.8010 -0.1776 -0.0811 -0.2964 0.0258 -0.1853 -0.2000 55. O 4 (s) -0.6778 -0.0409 0.5489 -0.6080 -1.3773 -0.9335 -0.9447 -0.5038 56. O 4 (px) 0.1857 -0.5752 0.3487 -0.0715 0.8610 0.1334 -0.1285 0.7464 57. O 4 (py) 1.5539 -0.0282 -0.7815 0.2259 0.2084 0.3808 0.3914 0.5812 58. O 4 (pz) 0.1999 1.1141 0.1968 0.0092 0.4675 -0.0233 0.1657 0.6633 59. O 4 (d1) 0.0593 -0.0819 -0.0664 0.8379 0.0041 -0.0362 -0.1071 0.7235 60. O 4 (d4) 0.1359 0.1977 0.1486 0.1240 0.5736 0.2961 -0.3497 -1.0010 61. O 4 (d6) 0.0651 0.1290 -0.1276 -0.7185 0.0099 0.4475 0.5586 0.3998 62. O 4 (d2) 0.2920 -0.0077 0.7966 0.0889 -0.3899 0.4433 -0.0687 -0.0486 63. O 4 (d3) 0.0341 0.1882 -0.0026 -0.4077 0.0559 0.0504 -0.9290 0.5128 64. O 4 (d5) 0.3672 -0.0633 0.4336 -0.2623 -0.0444 -0.8200 -0.0290 -0.1196 65. H 5 (s) 0.3184 -0.0413 -0.5322 0.1500 0.1088 0.1887 0.4609 0.7083 66. H 5 (s) 0.5963 0.0984 -0.1735 0.1395 0.5836 0.2447 0.1891 0.4307 67. O 6 (s) -0.0011 0.0151 -0.0016 -0.0059 -0.0035 0.0008 0.0087 -0.0008 68. O 6 (s) -0.0071 -0.0208 0.0028 -0.0106 0.0045 0.0035 0.0295 0.0009 69. O 6 (px) 0.0057 0.0230 -0.0049 -0.0116 -0.0083 0.0053 -0.0068 -0.0064 70. O 6 (py) -0.0037 0.0021 -0.0037 0.0027 0.0046 0.0006 -0.0038 0.0006 71. O 6 (pz) -0.0041 -0.0097 -0.0003 -0.0001 -0.0007 0.0011 0.0050 -0.0088 72. O 6 (s) 0.0151 -0.2968 0.0387 0.1138 0.0719 -0.0281 -0.1942 0.0341 73. O 6 (px) -0.0469 0.0240 0.0031 -0.0305 0.0221 0.0151 0.0608 0.0038 74. O 6 (py) 0.1548 0.0398 -0.0131 -0.0035 -0.0665 0.0146 0.0353 -0.0032 75. O 6 (pz) 0.0032 -0.1117 0.0156 0.0289 0.0405 -0.0034 -0.0349 0.0182 76. O 6 (d1) -0.0029 0.0194 -0.0038 0.0073 -0.0106 -0.0044 0.0140 -0.0004 77. O 6 (d4) 0.0032 0.0188 0.0008 -0.0145 -0.0090 -0.0016 0.0198 0.0002 78. O 6 (d6) -0.0053 0.0161 -0.0037 -0.0167 -0.0006 0.0047 0.0307 -0.0057 79. O 6 (d2) -0.0149 0.0040 -0.0043 -0.0025 0.0073 -0.0021 -0.0005 -0.0031 80. O 6 (d3) -0.0025 0.0031 -0.0017 -0.0048 -0.0014 0.0032 -0.0052 0.0080 81. O 6 (d5) 0.0078 -0.0045 -0.0011 0.0020 -0.0037 0.0020 0.0011 0.0036 82. H 7 (s) -0.0341 -0.0361 -0.0008 0.0028 0.0235 0.0069 -0.0047 0.0070 83. H 7 (s) 0.0845 -0.1147 0.0141 0.0221 -0.0156 -0.0200 -0.0522 0.0261 AO 65 66 67 68 69 70 71 72 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) -0.0116 0.0110 -0.0214 0.0033 -0.0032 -0.0013 0.0021 -0.0037 2. S 1 (s) 0.0484 -0.0134 0.0636 -0.0040 0.0023 -0.0071 -0.0043 -0.0070 3. S 1 (px) -0.0001 -0.0090 -0.0849 -0.0040 0.0313 0.0129 -0.0395 0.0079 4. S 1 (py) 0.0055 0.0007 -0.0053 -0.0449 -0.0004 -0.0163 -0.0008 0.0055 5. S 1 (pz) -0.0021 -0.0101 0.0763 0.0029 0.0058 -0.0126 -0.0080 -0.0116 6. S 1 (s) -0.4532 0.5882 -1.3043 0.1477 -0.0795 -0.0073 0.0225 -0.1287 7. S 1 (px) -0.1520 0.0216 0.5429 0.0291 -0.1318 -0.1144 0.1846 -0.1057 8. S 1 (py) -0.0181 -0.0435 0.0261 0.1509 0.0059 0.0718 0.0073 -0.0087 9. S 1 (pz) -0.1051 0.0262 -0.4480 -0.0177 0.0295 0.0982 -0.0041 0.1091 10. S 1 (s) 1.2026 -0.8402 2.5345 -0.1611 0.0191 -0.1578 0.0684 0.0209 11. S 1 (px) -0.4608 0.4220 0.9978 -0.0739 -0.5281 0.0061 0.1430 0.1597 12. S 1 (py) 0.2902 0.6100 -0.1759 0.7828 -0.0932 -0.0908 0.0397 -0.2994 13. S 1 (pz) -0.5256 0.5485 -1.3508 0.1334 -0.5154 0.0511 0.0935 0.0411 14. S 1 (d1) 0.2048 -0.2259 0.7924 -0.0377 -0.1061 -0.0410 0.1756 0.0066 15. S 1 (d4) 0.2431 -0.1903 0.4931 -0.0504 0.0130 -0.0475 -0.0059 -0.0150 16. S 1 (d6) 0.1877 -0.2063 0.6722 -0.0350 0.0669 -0.0481 -0.0979 -0.0155 17. S 1 (d2) 0.0104 0.0070 -0.0052 0.1365 -0.0104 0.0692 -0.0085 -0.0298 18. S 1 (d3) -0.0080 -0.0518 -0.3107 -0.0084 0.0505 0.0175 -0.0512 -0.0087 19. S 1 (d5) 0.0158 0.0029 -0.0115 -0.0923 0.0013 -0.0490 -0.0072 0.0241 20. O 2 (s) 0.0162 0.0196 0.0201 0.0305 -0.0119 -0.0006 0.0061 -0.0046 21. O 2 (s) 0.0413 -0.0015 0.0618 -0.0127 0.0084 0.0302 0.0108 0.0062 22. O 2 (px) 0.0051 -0.0023 0.0070 -0.0027 0.0067 -0.0006 0.0031 0.0138 23. O 2 (py) 0.0259 -0.0012 0.0177 0.0157 -0.0036 -0.0078 -0.0045 -0.0027 24. O 2 (pz) 0.0067 -0.0014 -0.0099 0.0096 -0.0040 -0.0051 0.0069 -0.0123 25. O 2 (s) -0.4109 -0.3117 -0.3653 -0.5037 0.1964 0.0003 -0.1062 0.1095 26. O 2 (px) 0.0508 -0.0971 -0.2368 0.0346 0.0982 -0.0355 -0.0488 -0.0757 27. O 2 (py) 0.0261 0.0151 0.0085 -0.0032 -0.0644 0.0220 0.0229 0.0101 28. O 2 (pz) 0.1250 -0.0433 0.3138 0.0686 0.1104 0.0132 -0.0143 0.0001 29. O 2 (d1) 0.0481 0.0318 0.0606 0.0524 -0.0176 0.0061 0.0075 -0.0069 30. O 2 (d4) 0.0256 0.0486 0.0582 0.0753 -0.0205 0.0089 0.0187 -0.0173 31. O 2 (d6) 0.0212 0.0429 0.0128 0.0371 -0.0279 -0.0016 0.0156 -0.0024 32. O 2 (d2) -0.0066 0.0087 0.0318 0.0119 -0.0157 0.0141 0.0138 0.0002 33. O 2 (d3) 0.0321 0.0007 0.0045 0.0044 -0.0016 0.0158 0.0034 0.0054 34. O 2 (d5) -0.0092 0.0153 -0.0363 0.0022 -0.0125 -0.0102 -0.0007 0.0002 35. O 3 (s) -0.0061 -0.0163 0.0303 -0.0228 -0.0042 -0.0018 0.0013 0.0200 36. O 3 (s) -0.0254 0.0064 0.0596 0.0365 0.0199 -0.0225 0.0035 0.0454 37. O 3 (px) -0.0017 -0.0050 0.0081 0.0109 0.0033 0.0056 -0.0015 0.0055 38. O 3 (py) -0.0294 0.0109 -0.0185 0.0198 0.0032 0.0032 0.0013 0.0015 39. O 3 (pz) 0.0111 -0.0060 -0.0096 -0.0193 -0.0037 -0.0022 0.0100 -0.0113 40. O 3 (s) 0.0561 0.3359 -0.5492 0.4050 0.0582 0.0450 -0.0287 -0.3412 41. O 3 (px) 0.0875 0.0034 -0.2153 -0.0485 0.0997 0.0221 -0.0478 -0.0641 42. O 3 (py) 0.0143 0.0106 -0.0101 -0.0189 0.0545 0.0133 -0.0152 -0.0383 43. O 3 (pz) 0.0732 -0.0894 0.3216 -0.0577 0.1308 -0.0354 -0.0296 0.0745 44. O 3 (d1) -0.0143 -0.0317 0.0787 -0.0332 -0.0019 -0.0108 -0.0055 0.0491 45. O 3 (d4) -0.0391 -0.0407 0.0830 -0.0547 0.0008 -0.0113 0.0035 0.0556 46. O 3 (d6) -0.0437 -0.0243 0.0374 -0.0182 -0.0127 0.0082 0.0037 0.0393 47. O 3 (d2) 0.0135 -0.0068 -0.0280 0.0105 0.0132 0.0150 -0.0179 -0.0119 48. O 3 (d3) 0.0169 -0.0177 -0.0033 0.0039 -0.0012 -0.0117 0.0068 0.0089 49. O 3 (d5) 0.0111 -0.0057 0.0286 0.0004 0.0135 -0.0153 0.0007 0.0065 50. O 4 (s) 0.5058 0.0115 0.0296 -0.0011 0.0151 -0.0016 -0.0059 -0.0035 51. O 4 (s) 0.1250 -0.0085 0.0943 -0.0071 -0.0208 0.0028 -0.0106 0.0045 52. O 4 (px) 0.1100 -0.0146 0.0191 -0.0057 -0.0230 0.0049 0.0116 0.0083 53. O 4 (py) -0.0115 -0.0735 0.0178 0.0037 -0.0021 0.0037 -0.0027 -0.0046 54. O 4 (pz) 0.1190 -0.0159 -0.0060 -0.0041 -0.0097 -0.0003 -0.0001 -0.0007 55. O 4 (s) -4.8328 -0.3102 -0.6481 0.0151 -0.2968 0.0387 0.1138 0.0719 56. O 4 (px) -0.4927 0.3380 -0.4090 0.0469 -0.0240 -0.0031 0.0305 -0.0221 57. O 4 (py) 0.0954 0.1476 -0.0778 -0.1548 -0.0398 0.0131 0.0035 0.0665 58. O 4 (pz) -0.3968 0.2649 0.0292 0.0032 -0.1117 0.0156 0.0289 0.0405 59. O 4 (d1) 1.6843 0.0051 0.0223 -0.0029 0.0194 -0.0038 0.0073 -0.0106 60. O 4 (d4) 1.6809 0.1138 0.0660 0.0032 0.0188 0.0008 -0.0145 -0.0090 61. O 4 (d6) 1.7090 -0.0039 0.1021 -0.0053 0.0161 -0.0037 -0.0167 -0.0006 62. O 4 (d2) -0.0608 0.0202 0.0061 -0.0149 0.0040 -0.0043 -0.0025 0.0073 63. O 4 (d3) -0.1115 0.0224 -0.0150 0.0025 -0.0031 0.0017 0.0048 0.0014 64. O 4 (d5) 0.0948 0.0305 0.0058 -0.0078 0.0045 0.0011 -0.0020 0.0037 65. H 5 (s) -0.0989 -1.0343 -0.0020 -0.0341 -0.0361 -0.0008 0.0028 0.0235 66. H 5 (s) 0.4495 2.0836 -0.2498 0.0845 -0.1147 0.0141 0.0221 -0.0156 67. O 6 (s) 0.0036 -0.0118 0.0938 0.0407 0.0205 -0.0313 0.0277 0.0241 68. O 6 (s) 0.0098 -0.0341 1.8389 0.1143 -0.0756 -0.0908 0.1773 0.5895 69. O 6 (px) 0.0089 0.0047 -0.3744 0.0233 -0.4977 0.2566 -0.0330 0.6171 70. O 6 (py) -0.0053 0.0096 -0.0966 0.8163 -0.0291 -0.3614 0.0654 -0.0552 71. O 6 (pz) -0.0012 0.0000 0.2049 -0.0302 -0.8010 -0.1776 -0.0811 -0.2964 72. O 6 (s) -0.1530 0.2582 -4.6423 -0.6778 -0.0409 0.5489 -0.6080 -1.3773 73. O 6 (px) 0.1238 -0.1322 1.4119 -0.1857 0.5752 -0.3487 0.0715 -0.8610 74. O 6 (py) 0.0072 -0.1205 -0.0576 -1.5539 0.0282 0.7815 -0.2259 -0.2084 75. O 6 (pz) -0.0174 -0.0176 -0.9342 0.1999 1.1141 0.1968 0.0092 0.4675 76. O 6 (d1) 0.0040 -0.0126 0.2248 0.0593 -0.0819 -0.0664 0.8379 0.0041 77. O 6 (d4) -0.0134 -0.0312 0.5302 0.1359 0.1977 0.1486 0.1240 0.5736 78. O 6 (d6) 0.0032 -0.0340 0.3857 0.0651 0.1290 -0.1276 -0.7185 0.0099 79. O 6 (d2) 0.0083 0.0060 0.0912 0.2920 -0.0077 0.7966 0.0889 -0.3899 80. O 6 (d3) 0.0243 -0.0060 0.1663 -0.0341 -0.1882 0.0026 0.4077 -0.0559 81. O 6 (d5) -0.0097 -0.0069 -0.0583 -0.3672 0.0633 -0.4336 0.2623 0.0444 82. H 7 (s) 0.0016 0.0178 0.1722 0.3184 -0.0413 -0.5322 0.1500 0.1088 83. H 7 (s) -0.1359 0.0046 0.1086 0.5963 0.0984 -0.1735 0.1395 0.5836 AO 73 74 75 76 77 78 79 80 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. S 1 (s) -0.0012 0.0040 -0.0086 -0.0116 0.0110 0.0482 0.0482 0.0378 2. S 1 (s) 0.0034 -0.0196 0.0134 0.0484 -0.0134 -0.1504 -0.1504 -0.1277 3. S 1 (px) 0.0037 -0.0460 0.0747 0.0001 0.0090 0.0045 -0.0045 0.2225 4. S 1 (py) -0.0041 -0.0043 -0.0138 -0.0055 -0.0007 -0.2375 0.2375 0.0005 5. S 1 (pz) 0.0069 0.0536 -0.0635 -0.0021 -0.0101 -0.1400 -0.1400 0.1764 6. S 1 (s) -0.0483 -0.0457 -0.0751 -0.4532 0.5882 0.8327 0.8327 0.6092 7. S 1 (px) 0.0025 0.2520 -0.4452 0.1520 -0.0216 -0.0160 0.0160 -0.7866 8. S 1 (py) 0.0277 0.0182 0.0653 0.0181 0.0435 0.9126 -0.9126 0.0070 9. S 1 (pz) -0.0370 -0.2706 0.3707 -0.1051 0.0262 0.5233 0.5233 -0.6302 10. S 1 (s) 0.1308 0.2406 -0.3012 1.2026 -0.8402 -0.1025 -0.1025 -0.0880 11. S 1 (px) 0.0350 -0.1402 0.0244 0.4608 -0.4220 -0.0093 0.0093 -0.0631 12. S 1 (py) 0.0728 0.0599 0.0499 -0.2902 -0.6100 0.0371 -0.0371 -0.0347 13. S 1 (pz) -0.0418 -0.1505 0.0098 -0.5256 0.5485 0.0734 0.0734 -0.0085 14. S 1 (d1) -0.0120 0.1461 -0.2454 0.2048 -0.2259 -0.0786 -0.0786 0.0497 15. S 1 (d4) 0.0170 -0.0342 0.0690 0.2431 -0.1903 0.0908 0.0908 -0.1118 16. S 1 (d6) 0.0577 0.1345 -0.1649 0.1877 -0.2063 -0.0442 -0.0442 0.0211 17. S 1 (d2) -0.0142 0.0091 0.0536 0.0104 0.0070 -0.0005 -0.0005 0.0112 18. S 1 (d3) -0.0127 -0.2132 0.2615 0.0080 0.0518 0.0037 -0.0037 0.1288 19. S 1 (d5) -0.0184 -0.0095 -0.0465 -0.0158 -0.0029 0.1034 -0.1034 0.0165 20. O 2 (s) 0.0069 0.0015 -0.0035 -0.0061 -0.0163 0.0799 -0.0011 -0.0021 21. O 2 (s) 0.0089 0.0097 -0.0196 -0.0254 0.0064 -0.4476 0.0331 0.0095 22. O 2 (px) 0.0057 -0.0068 0.0028 0.0017 0.0050 0.0010 -0.0008 0.0528 23. O 2 (py) 0.0009 -0.0040 0.0206 0.0294 -0.0109 0.5611 0.0275 -0.0154 24. O 2 (pz) -0.0072 -0.0015 0.0068 0.0111 -0.0060 0.2915 -0.0611 0.0319 25. O 2 (s) -0.1115 -0.0396 0.0462 0.0561 0.3359 -0.1656 0.0049 0.0465 26. O 2 (px) -0.0097 0.0386 -0.0086 -0.0875 -0.0034 0.0015 -0.0009 0.0083 27. O 2 (py) 0.0096 -0.0354 -0.0183 -0.0143 -0.0106 0.4528 -0.0200 -0.0140 28. O 2 (pz) 0.0375 0.0332 0.0124 0.0732 -0.0894 0.2303 -0.0200 -0.0160 29. O 2 (d1) 0.0202 -0.0007 -0.0054 -0.0143 -0.0317 -0.0096 0.0017 -0.0096 30. O 2 (d4) 0.0172 0.0214 -0.0193 -0.0391 -0.0407 -0.0921 0.0230 0.0032 31. O 2 (d6) 0.0113 -0.0046 -0.0201 -0.0437 -0.0243 -0.0318 -0.0061 0.0024 32. O 2 (d2) -0.0057 -0.0067 0.0037 0.0135 -0.0068 -0.0001 0.0001 0.0067 33. O 2 (d3) -0.0055 0.0007 -0.0032 -0.0169 0.0177 0.0004 -0.0003 0.0000 34. O 2 (d5) -0.0008 0.0054 -0.0125 -0.0111 0.0057 -0.0509 0.0031 0.0143 35. O 3 (s) -0.0033 -0.0007 -0.0033 0.0162 0.0196 -0.0011 0.0799 -0.0006 36. O 3 (s) -0.0015 0.0121 -0.0125 0.0413 -0.0015 0.0331 -0.4476 0.0029 37. O 3 (px) -0.0054 -0.0007 0.0147 -0.0051 0.0023 0.0008 -0.0010 0.0545 38. O 3 (py) -0.0069 0.0097 -0.0133 -0.0259 0.0012 -0.0275 -0.5611 0.0192 39. O 3 (pz) -0.0013 -0.0054 -0.0021 0.0067 -0.0014 -0.0611 0.2915 0.0344 40. O 3 (s) 0.0406 0.0211 0.0844 -0.4109 -0.3117 0.0049 -0.1656 0.0322 41. O 3 (px) -0.0005 0.0160 -0.0308 -0.0508 0.0971 0.0009 -0.0015 0.0128 42. O 3 (py) 0.0102 0.0220 -0.0052 -0.0261 -0.0151 0.0200 -0.4528 0.0260 43. O 3 (pz) 0.0025 0.0320 0.0158 0.1250 -0.0433 -0.0200 0.2303 -0.0117 44. O 3 (d1) -0.0069 -0.0052 -0.0053 0.0481 0.0318 0.0017 -0.0096 -0.0105 45. O 3 (d4) -0.0123 0.0148 -0.0265 0.0256 0.0486 0.0230 -0.0921 0.0089 46. O 3 (d6) -0.0112 -0.0071 -0.0105 0.0212 0.0429 -0.0061 -0.0318 0.0012 47. O 3 (d2) -0.0007 0.0050 0.0027 -0.0066 0.0087 0.0001 -0.0001 -0.0053 48. O 3 (d3) -0.0002 0.0066 0.0023 -0.0321 -0.0007 0.0003 -0.0004 -0.0010 49. O 3 (d5) -0.0015 -0.0020 0.0142 0.0092 -0.0153 -0.0031 0.0509 -0.0171 50. O 4 (s) 0.0008 0.0087 -0.0008 0.0036 -0.0118 -0.0022 -0.0021 0.0730 51. O 4 (s) 0.0035 0.0295 0.0009 0.0098 -0.0341 -0.0123 -0.0021 -0.2873 52. O 4 (px) -0.0053 0.0068 0.0064 -0.0089 -0.0047 0.0029 0.0090 -0.4188 53. O 4 (py) -0.0006 0.0038 -0.0006 0.0053 -0.0096 -0.0494 0.0498 0.0234 54. O 4 (pz) 0.0011 0.0050 -0.0088 -0.0012 0.0000 -0.0254 -0.0206 -0.3338 55. O 4 (s) -0.0281 -0.1942 0.0341 -0.1530 0.2582 0.0719 0.0430 -0.2117 56. O 4 (px) -0.0151 -0.0608 -0.0038 -0.1238 0.1322 0.0178 0.0326 -0.3334 57. O 4 (py) -0.0146 -0.0353 0.0032 -0.0072 0.1205 0.0065 0.0007 0.0675 58. O 4 (pz) -0.0034 -0.0349 0.0182 -0.0174 -0.0176 0.0058 0.0214 -0.2668 59. O 4 (d1) -0.0044 0.0140 -0.0004 0.0040 -0.0126 -0.0017 0.0006 -0.0279 60. O 4 (d4) -0.0016 0.0198 0.0002 -0.0134 -0.0312 -0.0142 -0.0064 -0.0004 61. O 4 (d6) 0.0047 0.0307 -0.0057 0.0032 -0.0340 -0.0035 -0.0005 -0.0143 62. O 4 (d2) -0.0021 -0.0005 -0.0031 0.0083 0.0060 0.0041 -0.0055 0.0101 63. O 4 (d3) -0.0032 0.0052 -0.0080 -0.0243 0.0060 0.0077 0.0088 -0.0316 64. O 4 (d5) -0.0020 -0.0011 -0.0036 0.0097 0.0069 0.0012 -0.0026 0.0069 65. H 5 (s) 0.0069 -0.0047 0.0070 0.0016 0.0178 0.0142 -0.0128 -0.0132 66. H 5 (s) -0.0200 -0.0522 0.0261 -0.1359 0.0046 -0.0173 0.0426 0.0575 67. O 6 (s) 0.0723 0.0222 -0.0083 0.5058 0.0115 -0.0021 -0.0022 -0.0019 68. O 6 (s) 0.1307 0.3717 0.2669 0.1250 -0.0085 -0.0021 -0.0123 -0.0118 69. O 6 (px) 0.0954 0.0311 0.2301 -0.1100 0.0146 -0.0090 -0.0029 0.0418 70. O 6 (py) 0.1415 0.0462 0.0380 0.0115 0.0735 -0.0498 0.0494 0.0044 71. O 6 (pz) 0.0258 -0.1853 -0.2000 0.1190 -0.0159 -0.0206 -0.0254 0.0323 72. O 6 (s) -0.9335 -0.9447 -0.5038 -4.8328 -0.3102 0.0430 0.0719 0.0560 73. O 6 (px) -0.1334 0.1285 -0.7464 0.4927 -0.3380 -0.0326 -0.0178 -0.0267 74. O 6 (py) -0.3808 -0.3914 -0.5812 -0.0954 -0.1476 -0.0007 -0.0065 -0.0009 75. O 6 (pz) -0.0233 0.1657 0.6633 -0.3968 0.2649 0.0214 0.0058 0.0151 76. O 6 (d1) -0.0362 -0.1071 0.7235 1.6843 0.0051 0.0006 -0.0017 0.0020 77. O 6 (d4) 0.2961 -0.3497 -1.0010 1.6809 0.1138 -0.0064 -0.0142 -0.0084 78. O 6 (d6) 0.4475 0.5586 0.3998 1.7090 -0.0039 -0.0005 -0.0035 -0.0081 79. O 6 (d2) 0.4433 -0.0687 -0.0486 -0.0608 0.0202 -0.0055 0.0041 -0.0007 80. O 6 (d3) -0.0504 0.9290 -0.5128 0.1115 -0.0224 -0.0088 -0.0077 -0.0078 81. O 6 (d5) 0.8200 0.0290 0.1196 -0.0948 -0.0305 0.0026 -0.0012 0.0002 82. H 7 (s) 0.1887 0.4609 0.7083 -0.0989 -1.0343 -0.0128 0.0142 -0.0044 83. H 7 (s) 0.2447 0.1891 0.4307 0.4495 2.0836 0.0426 -0.0173 0.0208 AO 81 82 83 ---------- ------- ------- ------- 1. S 1 (s) 0.0378 0.0041 -0.0041 2. S 1 (s) -0.1277 -0.0086 0.0086 3. S 1 (px) -0.2225 0.0128 0.0128 4. S 1 (py) -0.0005 0.0010 0.0010 5. S 1 (pz) 0.1764 0.0102 -0.0102 6. S 1 (s) 0.6092 0.1117 -0.1117 7. S 1 (px) 0.7866 -0.0473 -0.0473 8. S 1 (py) -0.0070 0.0027 0.0027 9. S 1 (pz) -0.6302 -0.0371 0.0371 10. S 1 (s) -0.0880 -0.0966 0.0966 11. S 1 (px) 0.0631 0.0208 0.0208 12. S 1 (py) 0.0347 0.0571 0.0571 13. S 1 (pz) -0.0085 0.0446 -0.0446 14. S 1 (d1) 0.0497 -0.0213 0.0213 15. S 1 (d4) -0.1118 -0.0201 0.0201 16. S 1 (d6) 0.0211 -0.0193 0.0193 17. S 1 (d2) 0.0112 0.0052 -0.0052 18. S 1 (d3) -0.1288 -0.0040 -0.0040 19. S 1 (d5) -0.0165 0.0034 0.0034 20. O 2 (s) -0.0006 -0.0007 0.0038 21. O 2 (s) 0.0029 0.0092 -0.0138 22. O 2 (px) -0.0545 -0.0048 -0.0024 23. O 2 (py) -0.0192 -0.0063 0.0003 24. O 2 (pz) 0.0344 -0.0079 0.0078 25. O 2 (s) 0.0322 -0.0223 -0.0360 26. O 2 (px) -0.0128 -0.0127 -0.0014 27. O 2 (py) -0.0260 -0.0017 0.0007 28. O 2 (pz) -0.0117 -0.0119 0.0146 29. O 2 (d1) -0.0105 0.0039 0.0013 30. O 2 (d4) 0.0089 0.0055 0.0014 31. O 2 (d6) 0.0012 0.0056 0.0007 32. O 2 (d2) -0.0053 0.0011 0.0006 33. O 2 (d3) 0.0010 -0.0007 -0.0025 34. O 2 (d5) 0.0171 0.0016 -0.0009 35. O 3 (s) -0.0021 -0.0038 0.0007 36. O 3 (s) 0.0095 0.0138 -0.0092 37. O 3 (px) -0.0528 -0.0024 -0.0048 38. O 3 (py) 0.0154 0.0003 -0.0063 39. O 3 (pz) 0.0319 -0.0078 0.0079 40. O 3 (s) 0.0465 0.0360 0.0223 41. O 3 (px) -0.0083 -0.0014 -0.0127 42. O 3 (py) 0.0140 0.0007 -0.0017 43. O 3 (pz) -0.0160 -0.0146 0.0119 44. O 3 (d1) -0.0096 -0.0013 -0.0039 45. O 3 (d4) 0.0032 -0.0014 -0.0055 46. O 3 (d6) 0.0024 -0.0007 -0.0056 47. O 3 (d2) 0.0067 -0.0006 -0.0011 48. O 3 (d3) 0.0000 -0.0025 -0.0007 49. O 3 (d5) -0.0143 -0.0009 0.0016 50. O 4 (s) -0.0019 -0.0791 0.0025 51. O 4 (s) -0.0118 0.3453 0.0022 52. O 4 (px) -0.0418 -0.1476 -0.0001 53. O 4 (py) -0.0044 -0.5203 -0.0019 54. O 4 (pz) 0.0323 -0.1689 -0.0030 55. O 4 (s) 0.0560 0.2943 -0.0367 56. O 4 (px) 0.0267 -0.0683 -0.0195 57. O 4 (py) 0.0009 -0.3962 -0.0127 58. O 4 (pz) 0.0151 -0.0964 -0.0018 59. O 4 (d1) 0.0020 0.0006 0.0018 60. O 4 (d4) -0.0084 0.0479 0.0039 61. O 4 (d6) -0.0081 -0.0005 0.0043 62. O 4 (d2) -0.0007 0.0020 -0.0003 63. O 4 (d3) 0.0078 0.0032 -0.0011 64. O 4 (d5) -0.0002 0.0077 -0.0006 65. H 5 (s) -0.0044 -0.9720 -0.0047 66. H 5 (s) 0.0208 -0.3542 -0.0062 67. O 6 (s) 0.0730 -0.0025 0.0791 68. O 6 (s) -0.2873 -0.0022 -0.3453 69. O 6 (px) 0.4188 -0.0001 -0.1476 70. O 6 (py) -0.0234 -0.0019 -0.5203 71. O 6 (pz) -0.3338 0.0030 0.1689 72. O 6 (s) -0.2117 0.0367 -0.2943 73. O 6 (px) 0.3334 -0.0195 -0.0683 74. O 6 (py) -0.0675 -0.0127 -0.3962 75. O 6 (pz) -0.2668 0.0018 0.0964 76. O 6 (d1) -0.0279 -0.0018 -0.0006 77. O 6 (d4) -0.0004 -0.0039 -0.0479 78. O 6 (d6) -0.0143 -0.0043 0.0005 79. O 6 (d2) 0.0101 0.0003 -0.0020 80. O 6 (d3) 0.0316 -0.0011 0.0032 81. O 6 (d5) -0.0069 -0.0006 0.0077 82. H 7 (s) -0.0132 0.0047 0.9720 83. H 7 (s) 0.0575 0.0062 0.3542 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C OCC. BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- (none detected) SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =============================================================================== within unit 1 1. BD ( 1) S 1- O 2 28. RY*( 3) S 1 0.65 1.84 0.031 1. BD ( 1) S 1- O 2 79. BD*( 1) S 1- O 3 1.74 1.29 0.044 1. BD ( 1) S 1- O 2 80. BD*( 1) S 1- O 4 3.05 1.08 0.055 1. BD ( 1) S 1- O 2 81. BD*( 1) S 1- O 6 4.96 1.08 0.070 1. BD ( 1) S 1- O 2 82. BD*( 1) O 4- H 5 0.91 1.38 0.032 2. BD ( 1) S 1- O 3 28. RY*( 3) S 1 0.65 1.84 0.031 2. BD ( 1) S 1- O 3 78. BD*( 1) S 1- O 2 1.74 1.29 0.044 2. BD ( 1) S 1- O 3 80. BD*( 1) S 1- O 4 4.96 1.08 0.070 2. BD ( 1) S 1- O 3 81. BD*( 1) S 1- O 6 3.05 1.08 0.055 2. BD ( 1) S 1- O 3 83. BD*( 1) O 6- H 7 0.91 1.38 0.032 3. BD ( 1) S 1- O 4 26. RY*( 1) S 1 0.80 1.71 0.033 3. BD ( 1) S 1- O 4 27. RY*( 2) S 1 1.11 1.57 0.038 3. BD ( 1) S 1- O 4 78. BD*( 1) S 1- O 2 3.16 1.13 0.055 3. BD ( 1) S 1- O 4 79. BD*( 1) S 1- O 3 3.06 1.13 0.054 3. BD ( 1) S 1- O 4 80. BD*( 1) S 1- O 4 1.66 0.92 0.038 3. BD ( 1) S 1- O 4 81. BD*( 1) S 1- O 6 4.01 0.92 0.059 4. BD ( 1) S 1- O 6 26. RY*( 1) S 1 0.80 1.71 0.033 4. BD ( 1) S 1- O 6 27. RY*( 2) S 1 1.11 1.57 0.038 4. BD ( 1) S 1- O 6 78. BD*( 1) S 1- O 2 3.06 1.13 0.054 4. BD ( 1) S 1- O 6 79. BD*( 1) S 1- O 3 3.16 1.13 0.055 4. BD ( 1) S 1- O 6 80. BD*( 1) S 1- O 4 4.01 0.92 0.059 4. BD ( 1) S 1- O 6 81. BD*( 1) S 1- O 6 1.66 0.92 0.038 5. BD ( 1) O 4- H 5 78. BD*( 1) S 1- O 2 2.46 1.08 0.048 5. BD ( 1) O 4- H 5 79. BD*( 1) S 1- O 3 0.69 1.08 0.025 6. BD ( 1) O 6- H 7 78. BD*( 1) S 1- O 2 0.69 1.08 0.025 6. BD ( 1) O 6- H 7 79. BD*( 1) S 1- O 3 2.46 1.08 0.048 8. CR ( 2) S 1 39. RY*( 4) O 2 0.69 11.13 0.078 8. CR ( 2) S 1 49. RY*( 4) O 3 0.69 11.13 0.078 8. CR ( 2) S 1 78. BD*( 1) S 1- O 2 0.71 9.96 0.078 8. CR ( 2) S 1 79. BD*( 1) S 1- O 3 0.71 9.96 0.078 8. CR ( 2) S 1 80. BD*( 1) S 1- O 4 2.49 9.75 0.151 8. CR ( 2) S 1 81. BD*( 1) S 1- O 6 2.49 9.75 0.151 8. CR ( 2) S 1 82. BD*( 1) O 4- H 5 0.51 10.05 0.064 8. CR ( 2) S 1 83. BD*( 1) O 6- H 7 0.51 10.05 0.064 12. CR ( 1) O 2 28. RY*( 3) S 1 1.01 19.82 0.128 12. CR ( 1) O 2 31. RY*( 6) S 1 0.70 19.53 0.104 12. CR ( 1) O 2 79. BD*( 1) S 1- O 3 0.55 19.27 0.095 13. CR ( 1) O 3 28. RY*( 3) S 1 1.01 19.82 0.128 13. CR ( 1) O 3 31. RY*( 6) S 1 0.70 19.53 0.104 13. CR ( 1) O 3 78. BD*( 1) S 1- O 2 0.55 19.27 0.095 16. LP ( 1) O 2 31. RY*( 6) S 1 2.76 1.36 0.055 16. LP ( 1) O 2 32. RY*( 7) S 1 1.30 1.51 0.040 16. LP ( 1) O 2 79. BD*( 1) S 1- O 3 2.64 1.10 0.050 16. LP ( 1) O 2 80. BD*( 1) S 1- O 4 0.50 0.89 0.020 17. LP ( 2) O 2 26. RY*( 1) S 1 6.66 1.17 0.082 17. LP ( 2) O 2 28. RY*( 3) S 1 3.73 1.15 0.061 17. LP ( 2) O 2 29. RY*( 4) S 1 1.21 1.13 0.035 17. LP ( 2) O 2 30. RY*( 5) S 1 2.58 1.06 0.049 17. LP ( 2) O 2 31. RY*( 6) S 1 0.57 0.86 0.021 17. LP ( 2) O 2 79. BD*( 1) S 1- O 3 18.79 0.60 0.096 17. LP ( 2) O 2 80. BD*( 1) S 1- O 4 2.52 0.39 0.028 17. LP ( 2) O 2 81. BD*( 1) S 1- O 6 18.51 0.39 0.077 18. LP ( 3) O 2 26. RY*( 1) S 1 0.87 1.17 0.030 18. LP ( 3) O 2 27. RY*( 2) S 1 5.20 1.04 0.068 18. LP ( 3) O 2 29. RY*( 4) S 1 9.06 1.13 0.095 18. LP ( 3) O 2 44. RY*( 9) O 2 1.03 2.29 0.046 18. LP ( 3) O 2 79. BD*( 1) S 1- O 3 1.64 0.60 0.028 18. LP ( 3) O 2 80. BD*( 1) S 1- O 4 26.67 0.39 0.092 18. LP ( 3) O 2 81. BD*( 1) S 1- O 6 13.59 0.39 0.066 19. LP ( 1) O 3 31. RY*( 6) S 1 2.76 1.36 0.055 19. LP ( 1) O 3 32. RY*( 7) S 1 1.30 1.51 0.040 19. LP ( 1) O 3 78. BD*( 1) S 1- O 2 2.64 1.10 0.050 19. LP ( 1) O 3 81. BD*( 1) S 1- O 6 0.50 0.89 0.020 20. LP ( 2) O 3 26. RY*( 1) S 1 6.66 1.17 0.082 20. LP ( 2) O 3 28. RY*( 3) S 1 3.73 1.15 0.061 20. LP ( 2) O 3 29. RY*( 4) S 1 1.21 1.13 0.035 20. LP ( 2) O 3 30. RY*( 5) S 1 2.58 1.06 0.049 20. LP ( 2) O 3 31. RY*( 6) S 1 0.57 0.86 0.021 20. LP ( 2) O 3 78. BD*( 1) S 1- O 2 18.79 0.60 0.096 20. LP ( 2) O 3 80. BD*( 1) S 1- O 4 18.51 0.39 0.077 20. LP ( 2) O 3 81. BD*( 1) S 1- O 6 2.52 0.39 0.028 21. LP ( 3) O 3 26. RY*( 1) S 1 0.87 1.17 0.030 21. LP ( 3) O 3 27. RY*( 2) S 1 5.20 1.04 0.068 21. LP ( 3) O 3 29. RY*( 4) S 1 9.06 1.13 0.095 21. LP ( 3) O 3 54. RY*( 9) O 3 1.03 2.29 0.046 21. LP ( 3) O 3 78. BD*( 1) S 1- O 2 1.64 0.60 0.028 21. LP ( 3) O 3 80. BD*( 1) S 1- O 4 13.59 0.39 0.066 21. LP ( 3) O 3 81. BD*( 1) S 1- O 6 26.67 0.39 0.092 22. LP ( 1) O 4 28. RY*( 3) S 1 0.72 1.54 0.030 22. LP ( 1) O 4 29. RY*( 4) S 1 0.81 1.52 0.031 22. LP ( 1) O 4 78. BD*( 1) S 1- O 2 1.15 0.99 0.031 22. LP ( 1) O 4 79. BD*( 1) S 1- O 3 3.18 0.99 0.052 23. LP ( 2) O 4 30. RY*( 5) S 1 4.67 1.12 0.065 23. LP ( 2) O 4 78. BD*( 1) S 1- O 2 1.30 0.66 0.027 23. LP ( 2) O 4 79. BD*( 1) S 1- O 3 2.01 0.66 0.033 23. LP ( 2) O 4 81. BD*( 1) S 1- O 6 11.12 0.45 0.067 24. LP ( 1) O 6 28. RY*( 3) S 1 0.72 1.54 0.030 24. LP ( 1) O 6 29. RY*( 4) S 1 0.81 1.52 0.031 24. LP ( 1) O 6 78. BD*( 1) S 1- O 2 3.18 0.99 0.052 24. LP ( 1) O 6 79. BD*( 1) S 1- O 3 1.15 0.99 0.031 25. LP ( 2) O 6 30. RY*( 5) S 1 4.67 1.12 0.065 25. LP ( 2) O 6 78. BD*( 1) S 1- O 2 2.01 0.66 0.033 25. LP ( 2) O 6 79. BD*( 1) S 1- O 3 1.30 0.66 0.027 25. LP ( 2) O 6 80. BD*( 1) S 1- O 4 11.12 0.45 0.067 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2O4S) 1. BD ( 1) S 1- O 2 1.97829 -1.00963 81(g),80(g),79(g),82(v) 28(g) 2. BD ( 1) S 1- O 3 1.97829 -1.00963 80(g),81(g),78(g),83(v) 28(g) 3. BD ( 1) S 1- O 4 1.97576 -0.85417 81(g),78(g),79(g),80(g) 27(g),26(g) 4. BD ( 1) S 1- O 6 1.97576 -0.85417 80(g),79(g),78(g),81(g) 27(g),26(g) 5. BD ( 1) O 4- H 5 1.98690 -0.80205 78(v),79(v) 6. BD ( 1) O 6- H 7 1.98690 -0.80205 79(v),78(v) 7. CR ( 1) S 1 2.00000 -87.52139 8. CR ( 2) S 1 1.99955 -9.68754 80(g),81(g),78(g),79(g) 39(v),49(v),82(v),83(v) 9. CR ( 3) S 1 1.99991 -6.16178 10. CR ( 4) S 1 1.99992 -6.15450 11. CR ( 5) S 1 1.99992 -6.15986 12. CR ( 1) O 2 1.99988 -18.99201 28(v),31(v),79(v) 13. CR ( 1) O 3 1.99988 -18.99201 28(v),31(v),78(v) 14. CR ( 1) O 4 1.99988 -19.08927 27(v) 15. CR ( 1) O 6 1.99988 -19.08927 27(v) 16. LP ( 1) O 2 1.97939 -0.82367 79(v),31(v),32(v),80(v) 17. LP ( 2) O 2 1.78325 -0.32001 79(v),81(v),26(v),28(v) 30(v),80(v),29(v),31(v) 18. LP ( 3) O 2 1.77974 -0.31920 80(v),81(v),29(v),27(v) 79(v),44(g),26(v) 19. LP ( 1) O 3 1.97939 -0.82367 78(v),31(v),32(v),81(v) 20. LP ( 2) O 3 1.78325 -0.32001 78(v),80(v),26(v),28(v) 30(v),81(v),29(v),31(v) 21. LP ( 3) O 3 1.77974 -0.31920 81(v),80(v),29(v),27(v) 78(v),54(g),26(v) 22. LP ( 1) O 4 1.97632 -0.71024 79(v),78(v),29(v),28(v) 23. LP ( 2) O 4 1.92959 -0.38064 81(v),30(v),79(v),78(v) 24. LP ( 1) O 6 1.97632 -0.71024 78(v),79(v),29(v),28(v) 25. LP ( 2) O 6 1.92959 -0.38064 80(v),30(v),78(v),79(v) 26. RY*( 1) S 1 0.08053 0.85470 27. RY*( 2) S 1 0.07684 0.71586 28. RY*( 3) S 1 0.04818 0.82795 29. RY*( 4) S 1 0.03525 0.81287 30. RY*( 5) S 1 0.02202 0.73774 31. RY*( 6) S 1 0.00787 0.53955 32. RY*( 7) S 1 0.00295 0.68662 33. RY*( 8) S 1 0.00085 0.48678 34. RY*( 9) S 1 0.00040 0.84016 35. RY*(10) S 1 0.00015 3.04270 36. RY*( 1) O 2 0.00118 1.73001 37. RY*( 2) O 2 0.00071 1.12579 38. RY*( 3) O 2 0.00043 1.08238 39. RY*( 4) O 2 0.00020 1.43814 40. RY*( 5) O 2 0.00005 1.90984 41. RY*( 6) O 2 0.00006 1.88937 42. RY*( 7) O 2 0.00004 2.20188 43. RY*( 8) O 2 0.00002 1.82059 44. RY*( 9) O 2 0.00001 1.96762 45. RY*(10) O 2 0.00001 3.16156 46. RY*( 1) O 3 0.00118 1.73001 47. RY*( 2) O 3 0.00071 1.12579 48. RY*( 3) O 3 0.00043 1.08238 49. RY*( 4) O 3 0.00020 1.43814 50. RY*( 5) O 3 0.00005 1.90984 51. RY*( 6) O 3 0.00006 1.88937 52. RY*( 7) O 3 0.00004 2.20188 53. RY*( 8) O 3 0.00002 1.82059 54. RY*( 9) O 3 0.00001 1.96762 55. RY*(10) O 3 0.00001 3.16156 56. RY*( 1) O 4 0.00207 1.63105 57. RY*( 2) O 4 0.00098 1.23981 58. RY*( 3) O 4 0.00052 1.02563 59. RY*( 4) O 4 0.00014 1.63247 60. RY*( 5) O 4 0.00010 1.77156 61. RY*( 6) O 4 0.00007 1.14260 62. RY*( 7) O 4 0.00003 1.70730 63. RY*( 8) O 4 0.00004 1.96714 64. RY*( 9) O 4 0.00001 2.21771 65. RY*(10) O 4 0.00001 3.57611 66. RY*( 1) H 5 0.00065 0.62293 67. RY*( 1) O 6 0.00207 1.63105 68. RY*( 2) O 6 0.00098 1.23981 69. RY*( 3) O 6 0.00052 1.02563 70. RY*( 4) O 6 0.00014 1.63247 71. RY*( 5) O 6 0.00010 1.77156 72. RY*( 6) O 6 0.00007 1.14260 73. RY*( 7) O 6 0.00003 1.70730 74. RY*( 8) O 6 0.00004 1.96714 75. RY*( 9) O 6 0.00001 2.21771 76. RY*(10) O 6 0.00001 3.57611 77. RY*( 1) H 7 0.00065 0.62293 78. BD*( 1) S 1- O 2 0.15433 0.27685 79(g),28(g),26(g),39(g) 31(g),81(g),27(g),30(g) 79. BD*( 1) S 1- O 3 0.15433 0.27685 78(g),28(g),26(g),49(g) 31(g),80(g),27(g),30(g) 80. BD*( 1) S 1- O 4 0.30481 0.06605 81(g),27(g),26(g),79(g) 78(g),33(g),64(g),82(g) 32(g),63(g) 81. BD*( 1) S 1- O 6 0.30481 0.06605 80(g),27(g),26(g),78(g) 79(g),33(g),75(g),83(g) 32(g),74(g) 82. BD*( 1) O 4- H 5 0.00737 0.36692 83. BD*( 1) O 6- H 7 0.00737 0.36692 ------------------------------- Total Lewis 48.77726 ( 97.5545%) Valence non-Lewis 0.93301 ( 1.8660%) Rydberg non-Lewis 0.28972 ( 0.5794%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 1054 Memory requirements : 6227435 words of 6235429 available 0 candidate reference structure(s) calculated by SR LEWIS Candidate reference structure taken from NBO search Total of 1 candidate reference structures. Initial loops searched 30 bonding pattern(s); all but 1 were discarded Reference 1: rho*=1.22274, f(w)=0.78402 converged after 236 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 1.22274 0.07407 0.78402 0.89632 0.89632 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 1 1 0 1 0 2. O 1 3 0 0 0 0 0 3. O 1 0 3 0 0 0 0 4. O 1 0 0 2 1 0 0 5. H 0 0 0 1 0 0 0 6. O 1 0 0 0 0 2 1 7. H 0 0 0 0 0 1 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 50.59 2 (2) 16.17 S 1- O 2, ( S 1- O 6), ( O 2), O 6 3 (2) 16.17 S 1- O 3, ( S 1- O 4), ( O 3), O 4 4 (3) 4.73 S 1- O 2, ( S 1- O 3), ( O 2), O 3 5 (3) 4.73 ( S 1- O 2), S 1- O 3, O 2, ( O 3) 6 2.75 ( S 1- O 3), S 1- O 4, O 3, ( O 4) 7 2.75 ( S 1- O 2), S 1- O 6, O 2, ( O 6) 8 0.41 ( S 1- O 2), S 1- O 4, O 2, ( O 4) 9 0.41 ( S 1- O 3), S 1- O 6, O 3, ( O 6) 10 0.28 ( S 1- O 2), ( S 1- O 3), S 1, O 3 11 0.28 ( S 1- O 2), ( S 1- O 3), S 1, O 2 12 0.18 ( S 1- O 2), ( S 1- O 4), S 1, O 2 13 0.18 ( S 1- O 3), ( S 1- O 4), S 1, O 3 14 0.18 ( S 1- O 3), ( S 1- O 6), S 1, O 3 15 0.18 ( S 1- O 2), ( S 1- O 6), S 1, O 2 16-27 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.0128 1.1210 1.1210 0.8663 0.0000 0.8663 0.0000 c --- 0.6271 0.6271 0.4968 0.0000 0.4968 0.0000 i --- 0.4939 0.4939 0.3694 0.0000 0.3694 0.0000 2. O t 1.1210 2.8763 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6271 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4939 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 1.1210 0.0000 2.8763 0.0000 0.0000 0.0000 0.0000 c 0.6271 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.4939 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. O t 0.8663 0.0000 0.0000 2.1301 1.0000 0.0000 0.0000 c 0.4968 0.0000 0.0000 --- 0.4734 0.0000 0.0000 i 0.3694 0.0000 0.0000 --- 0.5266 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.4734 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.5266 --- 0.0000 0.0000 6. O t 0.8663 0.0000 0.0000 0.0000 0.0000 2.1301 1.0000 c 0.4968 0.0000 0.0000 0.0000 0.0000 --- 0.4734 i 0.3694 0.0000 0.0000 0.0000 0.0000 --- 0.5266 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.4734 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.5266 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.9745 2.2478 1.7267 2. O 1.1210 0.6271 0.4939 3. O 1.1210 0.6271 0.4939 4. O 1.8663 0.9702 0.8960 5. H 1.0000 0.4734 0.5266 6. O 1.8663 0.9702 0.8960 7. H 1.0000 0.4734 0.5266 $NRTSTR STR ! Wgt = 50.59% LONE 2 3 3 3 4 2 6 2 END BOND S 1 2 S 1 3 S 1 4 S 1 6 S 4 5 S 6 7 END END $END Full mass-weighted force constant matrix: Low frequencies --- -9.9656 -0.0039 -0.0012 -0.0001 8.9510 13.3808 Low frequencies --- 228.9134 302.0711 344.2138 Diagonal vibrational polarizability: 40.8247311 5.2581769 73.6190380 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 B A Frequencies -- 228.9134 302.0687 344.2138 Red. masses -- 1.3391 1.1300 12.7423 Frc consts -- 0.0413 0.0607 0.8895 IR Inten -- 105.8295 65.8731 4.7855 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 0.05 2 8 -0.06 -0.01 0.03 0.01 0.00 -0.03 0.17 -0.13 0.30 3 8 0.06 0.01 0.03 0.01 0.00 0.03 -0.17 0.13 0.30 4 8 0.02 0.07 -0.01 -0.03 0.01 0.04 0.32 -0.16 -0.35 5 1 0.39 0.14 -0.57 0.40 0.08 -0.57 0.18 -0.25 0.11 6 8 -0.02 -0.07 -0.01 -0.03 0.01 -0.04 -0.32 0.16 -0.35 7 1 -0.39 -0.14 -0.57 0.40 0.08 0.57 -0.18 0.25 0.11 4 5 6 A B B Frequencies -- 410.9823 465.6546 510.8984 Red. masses -- 2.9162 4.7601 14.5424 Frc consts -- 0.2902 0.6081 2.2364 IR Inten -- 23.4368 48.6581 24.7121 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.16 0.00 -0.26 0.02 0.00 2 8 0.18 0.03 -0.06 -0.01 0.06 0.22 0.45 0.01 0.03 3 8 -0.18 -0.03 -0.06 -0.01 0.06 -0.22 0.45 0.01 -0.03 4 8 -0.05 -0.14 0.07 -0.02 -0.21 0.02 -0.18 -0.02 -0.38 5 1 0.51 -0.15 -0.39 0.52 -0.34 0.04 -0.15 -0.08 -0.24 6 8 0.05 0.14 0.07 -0.02 -0.21 -0.02 -0.18 -0.02 0.38 7 1 -0.51 0.15 -0.39 0.52 -0.34 -0.04 -0.15 -0.08 0.24 7 8 9 A A B Frequencies -- 512.9191 778.8064 845.2971 Red. masses -- 13.8046 15.3815 18.9892 Frc consts -- 2.1398 5.4968 7.9942 IR Inten -- 45.8161 107.8001 330.1510 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.27 0.00 0.00 -0.31 0.55 0.00 0.00 2 8 -0.03 0.34 -0.29 0.00 -0.29 -0.07 -0.11 0.00 0.00 3 8 0.03 -0.34 -0.29 0.00 0.29 -0.07 -0.11 0.00 0.00 4 8 0.39 0.02 0.01 0.40 -0.01 0.37 -0.44 0.01 -0.29 5 1 0.13 0.01 0.31 0.22 0.12 0.10 -0.06 -0.11 -0.22 6 8 -0.39 -0.02 0.01 -0.40 0.01 0.37 -0.44 0.01 0.29 7 1 -0.13 -0.01 0.31 -0.22 -0.12 0.10 -0.06 -0.11 0.22 10 11 12 A A B Frequencies -- 1174.4655 1183.0336 1185.7816 Red. masses -- 1.4764 3.5992 1.3400 Frc consts -- 1.1999 2.9679 1.1101 IR Inten -- 196.7492 55.2372 97.3127 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.05 0.00 0.00 0.16 0.01 -0.02 0.00 2 8 0.01 0.08 0.05 0.01 -0.20 -0.13 0.00 0.07 0.05 3 8 -0.01 -0.08 0.05 -0.01 0.20 -0.13 0.00 0.07 -0.05 4 8 0.03 -0.05 0.02 0.00 -0.05 -0.02 0.02 -0.06 0.01 5 1 -0.52 0.21 -0.42 -0.51 0.19 -0.36 -0.54 0.20 -0.40 6 8 -0.03 0.05 0.02 0.00 0.05 -0.02 0.02 -0.06 -0.01 7 1 0.52 -0.21 -0.42 0.51 -0.19 -0.36 -0.54 0.20 0.40 13 14 15 B B A Frequencies -- 1441.7302 3690.3995 3694.1323 Red. masses -- 6.8066 1.0658 1.0661 Frc consts -- 8.3358 8.5518 8.5715 IR Inten -- 265.3813 169.6583 39.6292 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.27 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.27 0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.02 -0.06 0.01 0.01 0.04 0.01 -0.01 -0.04 -0.01 5 1 -0.45 0.17 -0.35 -0.16 -0.66 -0.19 0.16 0.66 0.19 6 8 0.02 -0.06 -0.01 0.01 0.04 -0.01 0.01 0.04 -0.01 7 1 -0.45 0.17 0.35 -0.16 -0.66 0.19 -0.16 -0.66 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 97.96738 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 368.95284 375.96500 390.42031 X 0.88619 -0.46332 0.00000 Y 0.46332 0.88619 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.23476 0.23038 0.22185 Rotational constants (GHZ): 4.89152 4.80029 4.62256 Zero-point vibrational energy 100302.7 (Joules/Mol) 23.97291 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 329.35 434.61 495.25 591.31 669.97 (Kelvin) 735.07 737.98 1120.53 1216.19 1689.79 1702.12 1706.07 2074.33 5309.66 5315.03 Zero-point correction= 0.038203 (Hartree/Particle) Thermal correction to Energy= 0.043530 Thermal correction to Enthalpy= 0.044474 Thermal correction to Gibbs Free Energy= 0.010388 Sum of electronic and zero-point Energies= -700.164851 Sum of electronic and thermal Energies= -700.159524 Sum of electronic and thermal Enthalpies= -700.158580 Sum of electronic and thermal Free Energies= -700.192666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 27.315 18.245 71.740 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.657 Rotational 0.889 2.981 24.119 Vibrational 25.538 12.283 7.964 Vibration 1 0.652 1.797 1.887 Vibration 2 0.694 1.670 1.405 Vibration 3 0.723 1.587 1.193 Vibration 4 0.775 1.446 0.923 Vibration 5 0.823 1.326 0.750 Vibration 6 0.866 1.226 0.631 Vibration 7 0.868 1.221 0.627 Q Log10(Q) Ln(Q) Total Bot 0.166655D-04 -4.778181 -11.002168 Total V=0 0.622395D+13 12.794066 29.459426 Vib (Bot) 0.104978D-16 -16.978900 -39.095362 Vib (Bot) 1 0.860814D+00 -0.065091 -0.149877 Vib (Bot) 2 0.628846D+00 -0.201456 -0.463868 Vib (Bot) 3 0.538004D+00 -0.269214 -0.619889 Vib (Bot) 4 0.430170D+00 -0.366360 -0.843576 Vib (Bot) 5 0.363553D+00 -0.439432 -1.011829 Vib (Bot) 6 0.318570D+00 -0.496796 -1.143914 Vib (Bot) 7 0.316735D+00 -0.499304 -1.149690 Vib (V=0) 0.392055D+01 0.593347 1.366232 Vib (V=0) 1 0.149549D+01 0.174784 0.402454 Vib (V=0) 2 0.130340D+01 0.115077 0.264974 Vib (V=0) 3 0.123447D+01 0.091481 0.210643 Vib (V=0) 4 0.115958D+01 0.064301 0.148058 Vib (V=0) 5 0.111820D+01 0.048519 0.111720 Vib (V=0) 6 0.109286D+01 0.038566 0.088801 Vib (V=0) 7 0.109188D+01 0.038175 0.087900 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381134D+08 7.581077 17.456076 Rotational 0.416526D+05 4.619642 10.637118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000007028 2 8 -0.000001861 -0.000027728 -0.000054012 3 8 0.000001861 0.000027728 -0.000054012 4 8 -0.000045108 -0.000141642 0.000020012 5 1 0.000022046 0.000146814 0.000030487 6 8 0.000045108 0.000141642 0.000020012 7 1 -0.000022046 -0.000146814 0.000030487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146814 RMS 0.000068440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148312 RMS 0.000061988 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: R1 R2 R3 R4 R5 R1 0.66216 R2 -0.00171 0.66216 R3 0.00719 0.00868 0.28181 R4 0.00868 0.00719 0.01255 0.28181 R5 -0.00456 -0.00382 0.00153 -0.00253 0.48990 R6 -0.00382 -0.00456 -0.00253 0.00153 0.00038 A1 0.00079 0.00079 -0.00678 -0.00678 0.00203 A2 0.00888 -0.00851 0.01633 -0.01292 0.00407 A3 0.01375 -0.00794 -0.01186 0.00241 0.00190 A4 -0.00794 0.01375 0.00241 -0.01186 -0.00793 A5 -0.00851 0.00888 -0.01292 0.01633 0.00236 A6 -0.00939 -0.00939 0.01846 0.01846 -0.00383 A7 0.00661 0.00338 0.04484 0.00117 0.01868 A8 0.00338 0.00661 0.00117 0.04484 -0.00004 D1 0.00304 -0.00776 -0.00208 0.01252 0.00113 D2 0.00497 -0.00302 0.00350 -0.01501 0.00097 D3 -0.01135 0.00751 -0.00194 0.00708 -0.00084 D4 -0.00302 0.00497 -0.01501 0.00350 0.00079 D5 -0.00776 0.00304 0.01252 -0.00208 -0.00507 D6 0.00751 -0.01135 0.00708 -0.00194 0.00430 R6 A1 A2 A3 A4 R6 0.48990 A1 0.00203 0.08331 A2 0.00236 -0.02316 0.13481 A3 -0.00793 -0.02331 -0.04512 0.13321 A4 0.00190 -0.02331 -0.01452 -0.01972 0.13321 A5 0.00407 -0.02316 -0.01630 -0.01452 -0.04512 A6 -0.00383 -0.00627 -0.04399 -0.03345 -0.03345 A7 -0.00004 0.00072 0.02376 0.00094 -0.02281 A8 0.01868 0.00072 -0.00439 -0.02281 0.00094 D1 -0.00507 -0.03601 -0.03056 0.06722 -0.03031 D2 0.00079 0.03643 0.03224 -0.01224 0.02775 D3 0.00430 -0.00014 -0.01016 -0.04987 0.00934 D4 0.00097 0.03643 -0.06484 0.02775 -0.01224 D5 0.00113 -0.03601 0.01122 -0.03031 0.06722 D6 -0.00084 -0.00014 0.04993 0.00934 -0.04987 A5 A6 A7 A8 D1 A5 0.13481 A6 -0.04399 0.21575 A7 -0.00439 0.00179 0.16535 A8 0.02376 0.00179 -0.00138 0.16535 D1 0.01122 0.03332 0.00358 -0.00826 0.05776 D2 -0.06484 -0.03350 0.00575 -0.01000 -0.03482 D3 0.04993 0.00039 -0.00628 0.01749 -0.01833 D4 0.03224 -0.03350 -0.01000 0.00575 0.00325 D5 -0.03056 0.03332 -0.00826 0.00358 -0.00897 D6 -0.01016 0.00039 0.01749 -0.00628 0.00726 D2 D3 D4 D5 D6 D2 0.05767 D3 -0.01934 0.03952 D4 -0.00863 0.00825 0.05767 D5 0.00325 0.00726 -0.03482 0.05776 D6 0.00825 -0.02020 -0.01934 -0.01833 0.03952 Eigenvalues --- 0.00256 0.00324 0.12774 0.13749 0.16988 Eigenvalues --- 0.20990 0.21037 0.25764 0.25880 0.32580 Eigenvalues --- 0.32756 0.49165 0.49173 0.66228 0.66682 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 57.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033033 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73320 -0.00005 0.00000 -0.00008 -0.00008 2.73312 R2 2.73320 -0.00005 0.00000 -0.00008 -0.00008 2.73312 R3 3.07722 -0.00002 0.00000 -0.00010 -0.00010 3.07712 R4 3.07722 -0.00002 0.00000 -0.00010 -0.00010 3.07712 R5 1.84574 -0.00015 0.00000 -0.00031 -0.00031 1.84544 R6 1.84574 -0.00015 0.00000 -0.00031 -0.00031 1.84544 A1 2.17605 0.00005 0.00000 0.00031 0.00031 2.17636 A2 1.84353 -0.00005 0.00000 -0.00025 -0.00025 1.84328 A3 1.89408 -0.00003 0.00000 -0.00012 -0.00012 1.89396 A4 1.89408 -0.00003 0.00000 -0.00012 -0.00012 1.89396 A5 1.84353 -0.00005 0.00000 -0.00025 -0.00025 1.84328 A6 1.77262 0.00013 0.00000 0.00052 0.00052 1.77314 A7 1.88174 0.00002 0.00000 0.00021 0.00021 1.88195 A8 1.88174 0.00002 0.00000 0.00021 0.00021 1.88195 D1 -2.82521 0.00000 0.00000 -0.00055 -0.00055 -2.82576 D2 -0.45521 0.00000 0.00000 -0.00044 -0.00044 -0.45565 D3 1.48227 0.00000 0.00000 -0.00054 -0.00054 1.48173 D4 -0.45521 0.00000 0.00000 -0.00044 -0.00044 -0.45565 D5 -2.82521 0.00000 0.00000 -0.00055 -0.00055 -2.82576 D6 1.48227 0.00000 0.00000 -0.00054 -0.00054 1.48173 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.146192D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4463 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4463 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6284 -DE/DX = 0.0 ! ! R4 R(1,6) 1.6284 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9767 -DE/DX = -0.0001 ! ! R6 R(6,7) 0.9767 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 124.6787 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.6266 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.5226 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5226 -DE/DX = 0.0 ! ! A5 A(3,1,6) 105.6266 -DE/DX = 0.0 ! ! A6 A(4,1,6) 101.5638 -DE/DX = 0.0001 ! ! A7 A(1,4,5) 107.8158 -DE/DX = 0.0 ! ! A8 A(1,6,7) 107.8158 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -161.8727 -DE/DX = 0.0 ! ! D2 D(3,1,4,5) -26.0818 -DE/DX = 0.0 ! ! D3 D(6,1,4,5) 84.9276 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) -26.0818 -DE/DX = 0.0 ! ! D5 D(3,1,6,7) -161.8727 -DE/DX = 0.0 ! ! D6 D(4,1,6,7) 84.9276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Test job not archived. 1\1\GINC-SUN\Freq\RB3LYP\6-31G(d)\H2O4S1\XAVIER\05-Oct-2008\0\\# B3LYP /6-31G* POP=(FULL,NBOREAD) GFPRINT FREQ GUESS=READ SYMM=(LOOSE) GEOM=C HECK IOP(2/17=2,2/18=1)\\InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)\\0,1\S ,0.,0.,0.1658968429\O,-0.0052813617,1.2810374214,0.8373405041\O,0.0052 813617,-1.2810374214,0.8373405041\O,-1.2609803682,0.0392124558,-0.8636 95078\H,-1.4692225892,-0.8810043662,-1.1163381517\O,1.2609803682,-0.03 92124558,-0.863695078\H,1.4692225892,0.8810043662,-1.1163381517\\Versi on=x86-Linux-G03RevB.05\State=1-A\HF=-700.2030544\RMSD=4.129e-09\RMSF= 6.844e-05\Dipole=0.,0.,-1.1924512\DipoleDeriv=2.4486269,0.2138667,0.,0 .0414337,2.2335474,0.,0.,0.,2.3402247,-0.5755508,-0.0370987,0.0201525, 0.0184507,-0.9103553,-0.2453267,0.0420593,-0.108234,-0.6767803,-0.5755 508,-0.0370987,-0.0201525,0.0184507,-0.9103553,0.2453267,-0.0420593,0. 108234,-0.6767803,-1.0033813,-0.0956114,-0.3292796,-0.1071189,-0.44139 13,-0.0536409,-0.4057303,-0.0349759,-0.8493159,0.3546187,0.0257768,-0. 0054662,0.0679513,0.2349728,0.0348717,0.0027338,0.0028286,0.3559839,-1 .0033813,-0.0956114,0.3292797,-0.1071189,-0.4413913,0.0536409,0.405730 3,0.0349759,-0.8493159,0.3546187,0.0257768,0.0054662,0.0679513,0.23497 28,-0.0348717,-0.0027338,-0.0028286,0.3559838\Polar=27.0274186,2.10469 92,31.0167185,0.,0.,26.744676\PG=C02 [C2(S1),X(H2O4)]\NImag=0\\0.49642 146,0.02203380,1.24742677,0.,0.,0.68797593,-0.08432225,0.00433081,0.00 566056,0.06305686,0.00166926,-0.52088789,-0.21890414,-0.00338263,0.527 83723,0.00501380,-0.21322314,-0.20688155,-0.00151360,0.24987332,0.1976 3806,-0.08432225,0.00433082,-0.00566056,0.01646227,-0.00052248,0.00002 382,0.06305686,0.00166926,-0.52088788,0.21890414,-0.00052248,-0.011859 04,0.01817240,-0.00338263,0.52783723,-0.00501380,0.21322314,-0.2068815 5,-0.00002382,-0.01817240,0.01818606,0.00151360,-0.24987332,0.19763806 ,-0.15115465,0.02103214,-0.07855056,0.00202039,-0.00091989,-0.00529702 ,0.00230777,0.00005386,-0.01008925,0.21632987,-0.01082407,-0.10455297, -0.00908866,-0.02626729,-0.00247549,-0.03057096,0.02183567,0.00595179, 0.02423385,0.07970068,0.52293139,-0.07657281,0.01605829,-0.12888214,-0 .01601450,-0.00434929,-0.00214202,-0.02180927,0.00454415,-0.00581637,0 .14260328,0.10255493,0.16725376,-0.01273383,-0.03637986,-0.01571483,-0 .00129581,0.00131889,-0.00357949,0.00177078,0.00178299,0.00473676,-0.0 4145402,-0.06329292,-0.03584736,0.05485113,-0.00186209,0.00172747,-0.0 0367993,0.00149019,0.00446262,0.00352485,0.00251573,-0.00302923,0.0035 4262,-0.09888194,-0.43650905,-0.11812356,0.09336839,0.43387704,-0.0127 6617,-0.03199521,-0.00822427,-0.00509685,-0.00059114,-0.00398273,0.004 82106,0.00331221,0.00299854,-0.03824218,-0.08629839,-0.04248110,0.0494 5273,0.11439663,0.05308234,-0.15115465,0.02103214,0.07855056,0.0023077 7,0.00005386,0.01008925,0.00202039,-0.00091989,0.00529702,-0.02642301, -0.00457200,0.00865623,-0.00162634,0.00358715,0.00176804,0.21632987,-0 .01082407,-0.10455297,0.00908866,0.02183567,0.00595179,-0.02423385,-0. 02626729,-0.00247549,0.03057096,-0.00457200,0.01485970,-0.00043044,0.0 0341993,-0.00020537,0.00126120,0.07970068,0.52293139,0.07657281,-0.016 05830,-0.12888214,0.02180927,-0.00454415,-0.00581637,0.01601450,0.0043 4929,-0.00214202,-0.00865623,0.00043044,0.01348873,0.00101558,0.000254 09,-0.00142085,-0.14260328,-0.10255493,0.16725376,-0.01273383,-0.03637 986,0.01571483,0.00177078,0.00178299,-0.00473676,-0.00129581,0.0013188 9,0.00357949,-0.00162634,0.00341993,-0.00101558,0.00048809,-0.00021742 ,0.00006337,-0.04145402,-0.06329292,0.03584736,0.05485113,-0.00186209, 0.00172747,0.00367993,0.00251573,-0.00302923,-0.00354262,0.00149019,0. 00446262,-0.00352485,0.00358715,-0.00020537,-0.00025409,-0.00021742,-0 .00032349,-0.00008530,-0.09888194,-0.43650905,0.11812356,0.09336839,0. 43387704,0.01276617,0.03199521,-0.00822427,-0.00482106,-0.00331221,0.0 0299854,0.00509685,0.00059114,-0.00398273,-0.00176804,-0.00126120,-0.0 0142085,-0.00006337,0.00008530,0.00002808,0.03824218,0.08629839,-0.042 48110,-0.04945273,-0.11439663,0.05308234\\0.,0.,-0.00000703,0.00000186 ,0.00002773,0.00005401,-0.00000186,-0.00002773,0.00005401,0.00004511,0 .00014164,-0.00002001,-0.00002205,-0.00014681,-0.00003049,-0.00004511, -0.00014164,-0.00002001,0.00002205,0.00014681,-0.00003049\\\@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 3 minutes 11.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 5 20:40:23 2008.